From 3b01845f1145660b5290ac61efac8a20c9197f5a Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Sat, 8 Apr 2023 19:45:50 +0100 Subject: [PATCH 001/258] Updated API versions that are allowed for PLUMED --- src/PLUMED/fix_plumed.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index f06d5474f6..503e5ce8d3 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -77,7 +77,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : int api_version=0; p->cmd("getApiVersion",&api_version); - if ((api_version < 5) || (api_version > 9)) + if ((api_version < 5) || (api_version > 10)) error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x are tested and supported."); From 93ecbbdcff454c9e5db833e388675dae0424a2a1 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Thu, 13 Apr 2023 15:42:26 +0100 Subject: [PATCH 002/258] Modified CMAKE file so we can hopefully use the PLUMED_SUFFIX --- cmake/Modules/Packages/PLUMED.cmake | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 9a4a9556ee..947b0e04f4 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -4,6 +4,8 @@ set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) validate_option(PLUMED_MODE PLUMED_MODE_VALUES) string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) +set(PLUMED_SUFFIX "" CACHE STRING "Suffix for Plumed2 library") + set(PLUMED_LINK_LIBS) if(PLUMED_MODE STREQUAL "STATIC") find_package(LAPACK REQUIRED) @@ -90,15 +92,15 @@ if(DOWNLOAD_PLUMED) file(MAKE_DIRECTORY ${INSTALL_DIR}/include) else() find_package(PkgConfig REQUIRED) - pkg_check_modules(PLUMED REQUIRED plumed) + pkg_check_modules(PLUMED REQUIRED plumed${PLUMED_SUFFIX}) add_library(LAMMPS::PLUMED INTERFACE IMPORTED) if(PLUMED_MODE STREQUAL "STATIC") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static) + include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.static) elseif(PLUMED_MODE STREQUAL "SHARED") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) + include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.shared) elseif(PLUMED_MODE STREQUAL "RUNTIME") - set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) + set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_COMPILE_DEFINITIONS "__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/${CMAKE_SHARED_LIBRARY_PREFIX}plumed${PLUMED_SUFFIX}Kernel${CMAKE_SHARED_LIBRARY_SUFFIX}") + include(${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/src/lib/Plumed.cmake.runtime) endif() set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}") set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}") From 7fa0e7b7300d6dcb8d2588fd5727d6012cd2df18 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 27 Apr 2022 11:35:01 +0100 Subject: [PATCH 003/258] Added script for 2-particle visualisation --- examples/PACKAGES/cgdna/util/lmp2vis.py | 202 ++++++++++++++++++++++++ 1 file changed, 202 insertions(+) create mode 100755 examples/PACKAGES/cgdna/util/lmp2vis.py diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py new file mode 100755 index 0000000000..d51db447ce --- /dev/null +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -0,0 +1,202 @@ +#!/usr/bin/env python +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +Program: lmp2vis.py + +Produces a simple representation of the oxDNA nucleotide with separate +particles for backbone and base interaction site. The base particle inherits +the atom type, whereas the backbone particle acquires an offset of 10. This +can be changed below. + +Usage: +$$ python lmp2vis.py [visualisation (vmd OR ovito, default=ovito)] input_filename output_filename + +Requirements: +The LAMMPS trajectory input file needs to contain the following data columns: +id mol type x y z vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] +""" + +import sys, math, subprocess + +# converts quaternion DOF into local body reference frame +def q_to_exyz(q1,q2,q3,q4): + + q=[q1, q2, q3, q4] + ex= [0, 0, 0] + ey = [0, 0,0] + ez = [0, 0, 0] + + ex[0]=q[0]*q[0]+q[1]*q[1]-q[2]*q[2]-q[3]*q[3] + ex[1]=2*(q[1]*q[2]+q[0]*q[3]) + ex[2]=2*(q[1]*q[3]-q[0]*q[2]) + + ey[0]=2*(q[1]*q[2]-q[0]*q[3]) + ey[1]=q[0]*q[0]-q[1]*q[1]+q[2]*q[2]-q[3]*q[3] + ey[2]=2*(q[2]*q[3]+q[0]*q[1]) + + ez[0]=2*(q[1]*q[3]+q[0]*q[2]) + ez[1]=2*(q[2]*q[3]-q[0]*q[1]) + ez[2]=q[0]*q[0]-q[1]*q[1]-q[2]*q[2]+q[3]*q[3] + + return ex,ey,ez + +# processes line by line of LAMMPS trajectory +def transform(line): + + list1 = line.split() + ident, mol, typ = int(list1[0]), int(list1[1]), int(list1[2]) + typb = typ + 10 # defines new backbone types, here offset is 10 from atom (base) type + x, y, z = float(list1[3]), float(list1[4]), float(list1[5]) + vx, vy, vz = float(list1[9]), float(list1[10]), float(list1[11]) + c_quat1, c_quat2, c_quat3, c_quat4 = \ + float(list1[12]), float(list1[13]), float(list1[14]), float(list1[15]) + + ex, ey, ez = q_to_exyz(c_quat1, c_quat2, c_quat3, c_quat4) + + # position of sugar-phosphate backbone interaction site in oxDNA2 + x1, y1, z1 = x -0.34*ex[0]+0.3408*ey[0],y -0.34*ex[1]+0.3408*ey[1], z-0.34*ex[2]+0.3408*ey[2] + + # position of base interaction site in oxDNA2 + x2, y2, z2 = x +0.4*ex[0], y + 0.4*ex[1], z+0.4*ex[2] + + # compose basic output data: id, molecule id, type, position, velocity quaternion + line1 = '%d'%(2*ident-1) +' '+ '%d'%mol +' '+ '%d'%typb +' '+\ + '%13.6e'%(x1) +' '+ '%13.6e'%(y1) +' '+ '%13.6e'%(z1) +' '+\ + '%13.6e'%(vx) +' '+ '%13.6e'%(vy) +' '+ '%13.6e'%(vz) +' '+\ + '%13.6e'%(c_quat1) +' '+ '%13.6e'%(c_quat2) +' '+ '%13.6e'%(c_quat3) +' '+ '%13.6e'%(c_quat4) + + line2 = '%d'%(2*ident) +' '+ '%d'%mol +' '+ '%d'%typ +' '+\ + '%13.6e'%(x2) +' '+ '%13.6e'%(y2) +' '+ '%13.6e'%(z2) +' '+\ + '%13.6e'%(vx) +' '+ '%13.6e'%(vy) +' '+ '%13.6e'%(vz) +' '+\ + '%13.6e'%(c_quat1) +' '+ '%13.6e'%(c_quat2) +' '+' %13.6e'%(c_quat3) +' '+ '%13.6e'%(c_quat4) + + # use oblate particles for bases in ovito + shape_sphere = ' 0.4 0.4 0.4' + shape_ellipsoid = ' 0.5 0.2 0.1' + if vismethod == 'ovito': + line1 += shape_sphere +' ' + line2 += shape_ellipsoid +' ' + + line1 += '\n' + line2 += '\n' + + line= line1 + line2 + return line + +### main part ### + +# digest command line input +if len(sys.argv)<3: + print("Syntax: $$ python lmp2vis.py [visualisation (vmd OR ovito, default=ovito)] input_filename output_filename") + sys.exit(1) + +if len(sys.argv)==3: + vismethod = 'ovito' # default visualisation method + infilename = sys.argv[1] + outfilename = sys.argv[2] + +if len(sys.argv)==4: + vismethod = sys.argv[1] + if (sys.argv[1]!='vmd' and sys.argv[1]!='ovito'): + vismethod = 'ovito' # default visualisation method + infilename = sys.argv[2] + outfilename = sys.argv[3] + +print('# Converting LAMMPS output for visualisation with %s' % vismethod) + +# count lines to process for progress report +n = 0 +try: + result = subprocess.run(['wc', '-l', '%s'%infilename], stdout=subprocess.PIPE) + reslist=str(result).split() + nlines=float(reslist[5]) +except: + nlines = 100 + +r=open(infilename,'r') +w=open(outfilename,'w+') + +line=r.readline() # read first line in file + +while line != '': + + sys.stdout.write('# Processed %3d %%\r' % (100*n/nlines)) + + # find number of atoms in timestep and double + if line.find('NUMBER OF ATOMS') != -1: + w.write(line) + N=int(r.readline()) + # write to output file and read next line + w.write('%d'%int(2*N)+'\n') + line=r.readline() + + # find beginning of atom data section + if line.find('ITEM: ATOMS') != -1: + # first pass: extract column number of ID, molecule ID, type, postion, velocity, quaternion + if n==0: + linestring=line.split() + idindex = linestring.index('id') + molindex = linestring.index('mol') + typeindex = linestring.index('type') + xindex = linestring.index('x') + yindex = linestring.index('y') + zindex = linestring.index('z') + vxindex = linestring.index('vx') + vyindex = linestring.index('vy') + vzindex = linestring.index('vz') + qwindex = linestring.index('c_quat[1]') + qxindex = linestring.index('c_quat[2]') + qyindex = linestring.index('c_quat[3]') + qzindex = linestring.index('c_quat[4]') + + # create header + header = linestring[0] + ' ' + linestring[1] + ' ' + \ + linestring[idindex] + ' ' + linestring[molindex]+ ' ' + linestring[typeindex]+ ' ' + \ + linestring[xindex]+ ' ' + linestring[yindex]+ ' ' + linestring[zindex]+ ' ' + \ + linestring[vxindex]+ ' ' + linestring[vyindex]+ ' ' + linestring[vzindex]+ ' ' + \ + linestring[qwindex]+ ' ' + linestring[qxindex]+ ' ' + linestring[qyindex]+ ' ' + linestring[qzindex] + + # extend header for ovito + if vismethod == 'ovito': + header += ' shape[0] shape[1] shape[2]' + header += '\n' + + ### begin processing atom data + i=0 + w.write(header) + + # tranform each atom and write to output file + while i Date: Wed, 27 Apr 2022 11:35:51 +0100 Subject: [PATCH 004/258] Changed permissions to non-executable --- examples/PACKAGES/cgdna/util/lmp2vis.py | 0 1 file changed, 0 insertions(+), 0 deletions(-) mode change 100755 => 100644 examples/PACKAGES/cgdna/util/lmp2vis.py diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py old mode 100755 new mode 100644 From c5fc65433aee509f25096ae78113d5b30eccceed Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Thu, 28 Apr 2022 19:00:40 +0100 Subject: [PATCH 005/258] Updated and added utility scripts --- examples/PACKAGES/cgdna/util/lmp2vis.py | 57 ++++----- examples/PACKAGES/cgdna/util/nbps.py | 161 ++++++++++++++++++++++++ 2 files changed, 190 insertions(+), 28 deletions(-) create mode 100755 examples/PACKAGES/cgdna/util/nbps.py diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py index d51db447ce..9ce856b745 100644 --- a/examples/PACKAGES/cgdna/util/lmp2vis.py +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -37,9 +37,9 @@ import sys, math, subprocess # converts quaternion DOF into local body reference frame def q_to_exyz(q1,q2,q3,q4): - q=[q1, q2, q3, q4] - ex= [0, 0, 0] - ey = [0, 0,0] + q = [q1, q2, q3, q4] + ex = [0, 0, 0] + ey = [0, 0, 0] ez = [0, 0, 0] ex[0]=q[0]*q[0]+q[1]*q[1]-q[2]*q[2]-q[3]*q[3] @@ -57,22 +57,22 @@ def q_to_exyz(q1,q2,q3,q4): return ex,ey,ez # processes line by line of LAMMPS trajectory -def transform(line): +def transform(line, colind): list1 = line.split() - ident, mol, typ = int(list1[0]), int(list1[1]), int(list1[2]) + ident, mol, typ = int(list1[colind[0]]), int(list1[colind[1]]), int(list1[colind[2]]) typb = typ + 10 # defines new backbone types, here offset is 10 from atom (base) type - x, y, z = float(list1[3]), float(list1[4]), float(list1[5]) - vx, vy, vz = float(list1[9]), float(list1[10]), float(list1[11]) + x, y, z = float(list1[colind[3]]), float(list1[colind[4]]), float(list1[colind[5]]) + vx, vy, vz = float(list1[colind[6]]), float(list1[colind[7]]), float(list1[colind[8]]) c_quat1, c_quat2, c_quat3, c_quat4 = \ - float(list1[12]), float(list1[13]), float(list1[14]), float(list1[15]) + float(list1[colind[9]]), float(list1[colind[10]]), float(list1[colind[11]]), float(list1[colind[12]]) ex, ey, ez = q_to_exyz(c_quat1, c_quat2, c_quat3, c_quat4) # position of sugar-phosphate backbone interaction site in oxDNA2 x1, y1, z1 = x -0.34*ex[0]+0.3408*ey[0],y -0.34*ex[1]+0.3408*ey[1], z-0.34*ex[2]+0.3408*ey[2] - # position of base interaction site in oxDNA2 + # position of base interaction site in oxDNA/oxDNA2 x2, y2, z2 = x +0.4*ex[0], y + 0.4*ex[1], z+0.4*ex[2] # compose basic output data: id, molecule id, type, position, velocity quaternion @@ -96,7 +96,7 @@ def transform(line): line1 += '\n' line2 += '\n' - line= line1 + line2 + line = line1 + line2 return line ### main part ### @@ -132,24 +132,25 @@ except: r=open(infilename,'r') w=open(outfilename,'w+') -line=r.readline() # read first line in file +pass1 = 0 -while line != '': +for line in r: sys.stdout.write('# Processed %3d %%\r' % (100*n/nlines)) - # find number of atoms in timestep and double - if line.find('NUMBER OF ATOMS') != -1: + # find number of atoms in timestep + if line.find('ITEM: NUMBER OF ATOMS') != -1: w.write(line) N=int(r.readline()) # write to output file and read next line w.write('%d'%int(2*N)+'\n') line=r.readline() + n+=2 # find beginning of atom data section if line.find('ITEM: ATOMS') != -1: - # first pass: extract column number of ID, molecule ID, type, postion, velocity, quaternion - if n==0: + # first pass: extract column number of ID, molecule ID, type, postion, velocity, quaternion in header line + if pass1 == 0: linestring=line.split() idindex = linestring.index('id') molindex = linestring.index('mol') @@ -177,24 +178,24 @@ while line != '': header += ' shape[0] shape[1] shape[2]' header += '\n' - ### begin processing atom data - i=0 + # store column number in data line, -2 offset form header line + colind = [idindex-2,molindex-2,typeindex-2,xindex-2,yindex-2,zindex-2,\ + vxindex-2,vyindex-2,vzindex-2,qwindex-2,qxindex-2,qyindex-2,qzindex-2] + pass1 = 1 + + # begin processing atom data in timestep w.write(header) - # tranform each atom and write to output file - while i Date: Thu, 28 Apr 2022 19:02:39 +0100 Subject: [PATCH 006/258] Began CGDNA Howto --- doc/src/Howto.rst | 1 + doc/src/Howto_cgdna.rst | 64 +++++++++++++++++++++++++++++++++++++++++ 2 files changed, 65 insertions(+) create mode 100644 doc/src/Howto_cgdna.rst diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index 85c98bd6de..a048c1b1c7 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -90,6 +90,7 @@ Packages howto Howto_peri Howto_manifold Howto_spins + Howto_cgdna Tutorials howto =============== diff --git a/doc/src/Howto_cgdna.rst b/doc/src/Howto_cgdna.rst new file mode 100644 index 0000000000..0089df4a8d --- /dev/null +++ b/doc/src/Howto_cgdna.rst @@ -0,0 +1,64 @@ +Coarse-grained DNA and RNA +========================== + +The magnetic spin simulations are enabled by the SPIN package, whose +implementation is detailed in :ref:`Tranchida `. + +The model represents the simulation of atomic magnetic spins coupled +to lattice vibrations. The dynamics of those magnetic spins can be used +to simulate a broad range a phenomena related to magneto-elasticity, or +or to study the influence of defects on the magnetic properties of +materials. + +The magnetic spins are interacting with each others and with the +lattice via pair interactions. Typically, the magnetic exchange +interaction can be defined using the +:doc:`pair/spin/exchange ` command. This exchange +applies a magnetic torque to a given spin, considering the orientation +of its neighboring spins and their relative distances. +It also applies a force on the atoms as a function of the spin +orientations and their associated inter-atomic distances. + +The command :doc:`fix precession/spin ` allows to +apply a constant magnetic torque on all the spins in the system. This +torque can be an external magnetic field (Zeeman interaction), and an +uniaxial or cubic magnetic anisotropy. + +A Langevin thermostat can be applied to those magnetic spins using +:doc:`fix langevin/spin `. Typically, this thermostat +can be coupled to another Langevin thermostat applied to the atoms +using :doc:`fix langevin ` in order to simulate +thermostatted spin-lattice systems. + +The magnetic Gilbert damping can also be applied using :doc:`fix langevin/spin `. It allows to either dissipate +the thermal energy of the Langevin thermostat, or to perform a +relaxation of the magnetic configuration toward an equilibrium state. + +The command :doc:`fix setforce/spin ` allows to set the +components of the magnetic precession vectors (while erasing and +replacing the previously computed magnetic precession vectors on +the atom). +This command can be used to freeze the magnetic moment of certain +atoms in the simulation by zeroing their precession vector. + +The command :doc:`fix nve/spin ` can be used to +perform a symplectic integration of the combined dynamics of spins +and atomic motions. + +The minimization style :doc:`min/spin ` can be applied +to the spins to perform a minimization of the spin configuration. + +All the computed magnetic properties can be output by two main +commands. The first one is :doc:`compute spin `, that +enables to evaluate magnetic averaged quantities, such as the total +magnetization of the system along x, y, or z, the spin temperature, or +the magnetic energy. The second command is :doc:`compute property/atom `. It enables to output all the +per atom magnetic quantities. Typically, the orientation of a given +magnetic spin, or the magnetic force acting on this spin. + +---------- + +.. _Tranchida: + +**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson, +Journal of Computational Physics, 372, 406-425, (2018). From add5fc07fd52508585248443bc479f1a9c1e5a9e Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Thu, 28 Apr 2022 21:50:08 +0100 Subject: [PATCH 007/258] Changed user permissions --- examples/PACKAGES/cgdna/util/nbps.py | 0 1 file changed, 0 insertions(+), 0 deletions(-) mode change 100755 => 100644 examples/PACKAGES/cgdna/util/nbps.py diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py old mode 100755 new mode 100644 From a3e4788221cb04e7b6e97d5161ec2e79ff0174ca Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 6 May 2022 10:49:55 +0100 Subject: [PATCH 008/258] Minor edits --- examples/PACKAGES/cgdna/util/nbps.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py index 16c118cf4f..6a60550750 100644 --- a/examples/PACKAGES/cgdna/util/nbps.py +++ b/examples/PACKAGES/cgdna/util/nbps.py @@ -81,7 +81,7 @@ if len(sys.argv)==3: infilename = sys.argv[1] outfilename = sys.argv[2] -print('# Calculating number of base paris from LAMMPS trajectory output') +print('# Calculating number of base pairs from LAMMPS trajectory output') # count lines to process for progress report n = 0 From bc436dad3a5baed708d8261f1110a28f540ce59a Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 9 Aug 2023 18:30:30 +0100 Subject: [PATCH 009/258] Added example directory --- doc/src/Packages_details.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..ff46fff267 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -403,6 +403,7 @@ and :ref:`ASPHERE ` packages are installed. * :doc:`bond_style oxdna2/\* ` * :doc:`bond_style oxrna2/\* ` * :doc:`fix nve/dotc/langevin ` +* examples/PACKAGES/cgdna ---------- From b5d769bbbf326d0f1e76c53c23d40a7df000a477 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 20 Mar 2024 16:18:47 +0000 Subject: [PATCH 010/258] Revert "Began CGDNA Howto" This reverts commit c4b96704b27743c4e6b01166ea6d7e7a16480692. --- doc/src/Howto.rst | 1 - doc/src/Howto_cgdna.rst | 64 ----------------------------------------- 2 files changed, 65 deletions(-) delete mode 100644 doc/src/Howto_cgdna.rst diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index a048c1b1c7..85c98bd6de 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -90,7 +90,6 @@ Packages howto Howto_peri Howto_manifold Howto_spins - Howto_cgdna Tutorials howto =============== diff --git a/doc/src/Howto_cgdna.rst b/doc/src/Howto_cgdna.rst deleted file mode 100644 index 0089df4a8d..0000000000 --- a/doc/src/Howto_cgdna.rst +++ /dev/null @@ -1,64 +0,0 @@ -Coarse-grained DNA and RNA -========================== - -The magnetic spin simulations are enabled by the SPIN package, whose -implementation is detailed in :ref:`Tranchida `. - -The model represents the simulation of atomic magnetic spins coupled -to lattice vibrations. The dynamics of those magnetic spins can be used -to simulate a broad range a phenomena related to magneto-elasticity, or -or to study the influence of defects on the magnetic properties of -materials. - -The magnetic spins are interacting with each others and with the -lattice via pair interactions. Typically, the magnetic exchange -interaction can be defined using the -:doc:`pair/spin/exchange ` command. This exchange -applies a magnetic torque to a given spin, considering the orientation -of its neighboring spins and their relative distances. -It also applies a force on the atoms as a function of the spin -orientations and their associated inter-atomic distances. - -The command :doc:`fix precession/spin ` allows to -apply a constant magnetic torque on all the spins in the system. This -torque can be an external magnetic field (Zeeman interaction), and an -uniaxial or cubic magnetic anisotropy. - -A Langevin thermostat can be applied to those magnetic spins using -:doc:`fix langevin/spin `. Typically, this thermostat -can be coupled to another Langevin thermostat applied to the atoms -using :doc:`fix langevin ` in order to simulate -thermostatted spin-lattice systems. - -The magnetic Gilbert damping can also be applied using :doc:`fix langevin/spin `. It allows to either dissipate -the thermal energy of the Langevin thermostat, or to perform a -relaxation of the magnetic configuration toward an equilibrium state. - -The command :doc:`fix setforce/spin ` allows to set the -components of the magnetic precession vectors (while erasing and -replacing the previously computed magnetic precession vectors on -the atom). -This command can be used to freeze the magnetic moment of certain -atoms in the simulation by zeroing their precession vector. - -The command :doc:`fix nve/spin ` can be used to -perform a symplectic integration of the combined dynamics of spins -and atomic motions. - -The minimization style :doc:`min/spin ` can be applied -to the spins to perform a minimization of the spin configuration. - -All the computed magnetic properties can be output by two main -commands. The first one is :doc:`compute spin `, that -enables to evaluate magnetic averaged quantities, such as the total -magnetization of the system along x, y, or z, the spin temperature, or -the magnetic energy. The second command is :doc:`compute property/atom `. It enables to output all the -per atom magnetic quantities. Typically, the orientation of a given -magnetic spin, or the magnetic force acting on this spin. - ----------- - -.. _Tranchida: - -**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson, -Journal of Computational Physics, 372, 406-425, (2018). From 6dded43b2c6681a56bb2c03b25dd5966c6cfe93c Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:07:18 -0400 Subject: [PATCH 011/258] Added ml-uf3 src files --- src/ML-UF3/pair_uf3.cpp | 1312 ++++++++++++++++++++++++++++ src/ML-UF3/pair_uf3.h | 88 ++ src/ML-UF3/uf3_bspline_basis2.cpp | 88 ++ src/ML-UF3/uf3_bspline_basis2.h | 32 + src/ML-UF3/uf3_bspline_basis3.cpp | 324 +++++++ src/ML-UF3/uf3_bspline_basis3.h | 33 + src/ML-UF3/uf3_pair_bspline.cpp | 144 +++ src/ML-UF3/uf3_pair_bspline.h | 55 ++ src/ML-UF3/uf3_triplet_bspline.cpp | 347 ++++++++ src/ML-UF3/uf3_triplet_bspline.h | 56 ++ 10 files changed, 2479 insertions(+) create mode 100644 src/ML-UF3/pair_uf3.cpp create mode 100644 src/ML-UF3/pair_uf3.h create mode 100644 src/ML-UF3/uf3_bspline_basis2.cpp create mode 100644 src/ML-UF3/uf3_bspline_basis2.h create mode 100644 src/ML-UF3/uf3_bspline_basis3.cpp create mode 100644 src/ML-UF3/uf3_bspline_basis3.h create mode 100644 src/ML-UF3/uf3_pair_bspline.cpp create mode 100644 src/ML-UF3/uf3_pair_bspline.h create mode 100644 src/ML-UF3/uf3_triplet_bspline.cpp create mode 100644 src/ML-UF3/uf3_triplet_bspline.h diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp new file mode 100644 index 0000000000..4188c51ac0 --- /dev/null +++ b/src/ML-UF3/pair_uf3.cpp @@ -0,0 +1,1312 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing authors: Ajinkya Hire (U of Florida), + * Hendrik Kraß (U of Constance), + * Richard Hennig (U of Florida) + * ---------------------------------------------------------------------- */ + +#include "pair_uf3.h" +#include "uf3_pair_bspline.h" +#include "uf3_triplet_bspline.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "text_file_reader.h" + +#include + +using namespace LAMMPS_NS; +using namespace MathConst; + +PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 1; // 1 if single() routine exists + restartinfo = 0; // 1 if pair style writes restart info + maxshort = 10; + neighshort = nullptr; + centroidstressflag = CENTROID_AVAIL; + manybody_flag = 1; + one_coeff = 0; //if 1 then allow only one coeff call of form 'pair_coeff * *' + //by setting it to 0 we will allow multiple 'pair_coeff' calls + bsplines_created = 0; +} + +PairUF3::~PairUF3() +{ + if (copymode) return; + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + + if (pot_3b) { + memory->destroy(setflag_3b); + memory->destroy(cut_3b); + memory->destroy(cut_3b_list); + memory->destroy(min_cut_3b); + memory->destroy(neighshort); + } + } +} + +/* ---------------------------------------------------------------------- + * global settings + * ---------------------------------------------------------------------- */ + +void PairUF3::settings(int narg, char **arg) +{ + + if (narg != 2) + error->all(FLERR, "UF3: Invalid number of argument in pair settings\n\ + Are you running 2-body or 2 & 3-body UF potential\n\ + Also how many elements?"); + nbody_flag = utils::numeric(FLERR, arg[0], true, lmp); + num_of_elements = utils::numeric(FLERR, arg[1], true, lmp); // atom->ntypes; + if (num_of_elements != atom->ntypes) { + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Number of elements provided in the input file and \ +number of elements detected by lammps in the structure are not same\n\ + proceed with caution\n"); + } + if (nbody_flag == 2) { + pot_3b = false; + n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; + tot_pot_files = n2body_pot_files; + } else if (nbody_flag == 3) { + pot_3b = true; + n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; + n3body_pot_files = num_of_elements * (num_of_elements * (num_of_elements + 1) / 2); + tot_pot_files = n2body_pot_files + n3body_pot_files; + } else + error->all(FLERR, "UF3: UF3 not yet implemented for {}-body", nbody_flag); +} + +/* ---------------------------------------------------------------------- + * set coeffs for one or more type pairs + * ---------------------------------------------------------------------- */ +void PairUF3::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + if (narg != 3 && narg != 5){ + /*error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ + older style of specifying UF3 POT files. This style of listing \n\ + all the potential files on a single line will be depcrecated in \n\ + the next version of ML-UF3");*/ + if (narg == tot_pot_files + 2) + error->all(FLERR, "UF3 The old style of listing all the potential files\n\ + on a single line is depcrecated"); + else + error->all(FLERR, "UF3: Invalid number of argument in pair coeff;\n\ + Provide the species number followed by the LAMMPS POT file\n\ + Eg. 'pair_coeff 1 1 POT_FILE' for 2-body and \n\ + 'pair_coeff 3b 1 2 2 POT_FILE' for 3-body."); + } + if (narg == 3 || narg == 5){ + int ilo, ihi, jlo, jhi, klo, khi; + if (narg == 3){ + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + } + + if (narg == 5){ + utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); + utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); + } + + if (narg == 3){ + if (utils::strmatch(arg[0],".*\\*.*") || utils::strmatch(arg[1],".*\\*.*")){ + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]); + uf3_read_pot_file(i,j,arg[2]); + } + } + } + + else{ + int i = utils::inumeric(FLERR, arg[0], true, lmp); + int j = utils::inumeric(FLERR, arg[1], true, lmp); + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]); + uf3_read_pot_file(i,j,arg[2]); + } + } + + if (narg == 5){ + if (!utils::strmatch(arg[0],"3b")) + error->all(FLERR, "UF3: Invalid argument. For 3-body the first argument\n\ + argument to pair_coeff needs to be 3b.\n\ + Example pair_coeff 3b 1 2 2 A_B_B."); + if (utils::strmatch(arg[1],".*\\*.*") || utils::strmatch(arg[2],".*\\*.*") || utils::strmatch(arg[3],".*\\*.*")){ + for (int i = ilo; i <= ihi; i++) { + for (int j = jlo; j <= jhi; j++) { + for (int k = MAX(klo, jlo); k <= khi; k++) { + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]); + uf3_read_pot_file(i,j,k,arg[4]); + } + } + } + } + else{ + if (comm->me == 0) + utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]); + int i = utils::inumeric(FLERR, arg[1], true, lmp); + int j = utils::inumeric(FLERR, arg[2], true, lmp); + int k = utils::inumeric(FLERR, arg[3], true, lmp); + uf3_read_pot_file(i,j,k,arg[4]); + } + } + } + + /*else{ + if (narg != tot_pot_files + 2) + error->all(FLERR,"UF3: Invalid number of argument in pair coeff; \n\ + Number of potential files provided is not correct"); + + error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ + older style of specifying UF3 POT files. This style of listing \n\ + all the potential files on a single line will be depcrecated in \n\ + the next version of ML-UF3"); + + // open UF3 potential file on all proc + for (int i = 2; i < narg; i++) { uf3_read_pot_file(arg[i]); } + if (!bsplines_created) create_bsplines(); + + // setflag check needed here + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + if (setflag[i][j] != 1) + error->all(FLERR,"UF3: Not all 2-body UF potentials are set, \n\ + missing potential file for {}-{} interaction",i, j); + } + } + + if (pot_3b) { + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + if (setflag_3b[i][j][k] != 1) + error->all(FLERR,"UF3: Not all 3-body UF potentials are set, \n\ + missing potential file for {}-{}-{} interaction", i, j, k); + } + } + } + } + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j]); + UFBS2b[j][i] = UFBS2b[i][j]; + } + if (pot_3b) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = j; k < num_of_elements + 1; k++) { + std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + UFBS3b[i][j][k] = + uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key]); + UFBS3b[i][k][j] = UFBS3b[i][j][k]; + } + } + } + } + }*/ +} + +void PairUF3::allocate() +{ + allocated = 1; + + // Contains info about wether UF potential were found for type i and j + memory->create(setflag, num_of_elements + 1, num_of_elements + 1, "pair:setflag"); + + // Contains info about 2-body cutoff distance for type i and j + // cutsq is the global variable + // Even though we are making cutsq don't manually change the default values + // Lammps take care of setting the value + memory->create(cutsq, num_of_elements + 1, num_of_elements + 1, "pair:cutsq"); + // cut is specific to this pair style. We will set the values in cut + memory->create(cut, num_of_elements + 1, num_of_elements + 1, "pair:cut"); + //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) + //1 = non-uniform knot spacing + memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); + + // Contains knot_vect of 2-body potential for type i and j + n2b_knot.resize(num_of_elements + 1); + n2b_coeff.resize(num_of_elements + 1); + UFBS2b.resize(num_of_elements + 1); + for (int i = 1; i < num_of_elements + 1; i++) { + n2b_knot[i].resize(num_of_elements + 1); + n2b_coeff[i].resize(num_of_elements + 1); + UFBS2b[i].resize(num_of_elements + 1); + } + if (pot_3b) { + // Contains info about wether UF potential were found for type i, j and k + memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:setflag_3b"); + // Contains info about 3-body cutoff distance for type i, j and k + memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:cut_3b"); + // Contains info about 3-body cutoff distance for type i, j and k + // for constructing 3-body list + memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, "pair:cut_3b_list"); + // Contains info about minimum 3-body cutoff distance for type i, j and k + memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, 3, + "pair:min_cut_3b"); + //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) + //1 = non-uniform knot spacing + memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:knot_spacing_3b"); + + + // setting cut_3b and setflag = 0 + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + cut_3b_list[i][j] = 0; + for (int k = 1; k < num_of_elements + 1; k++) { + cut_3b[i][j][k] = 0; + min_cut_3b[i][j][k][0] = 0; + min_cut_3b[i][j][k][1] = 0; + min_cut_3b[i][j][k][2] = 0; + } + } + } + n3b_knot_matrix.resize(num_of_elements + 1); + UFBS3b.resize(num_of_elements + 1); + for (int i = 1; i < num_of_elements + 1; i++) { + n3b_knot_matrix[i].resize(num_of_elements + 1); + UFBS3b[i].resize(num_of_elements + 1); + for (int j = 1; j < num_of_elements + 1; j++) { + n3b_knot_matrix[i][j].resize(num_of_elements + 1); + UFBS3b[i][j].resize(num_of_elements + 1); + } + } + memory->create(neighshort, maxshort, "pair:neighshort"); + } +} + +void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) +{ + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", \ + potf_name, itype, jtype); + + if (!platform::file_is_readable(potf_name)) + error->all(FLERR, "UF3: {} file is not readable", potf_name); + + FILE *fp; + fp = utils::open_potential(potf_name, lmp, nullptr); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + + std::string temp_line = txtfilereader.next_line(1); + Tokenizer file_header(temp_line); + + if (file_header.count() != 2) + error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ + {} word/s",potf_name,file_header.count()); + + if (file_header.contains("#UF3 POT") == 0) + error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n\ + files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp2nd_line(temp_line); + + if (fp2nd_line.count() != 4) + error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n\ + nBody leading_trim trailing_trim type_of_knot_spacing\n\ + Found {}",temp_line); + + std::string nbody_on_file = fp2nd_line.next_string(); + if (utils::strmatch(nbody_on_file,"2B")) + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n",potf_name); + else + error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", + nbody_on_file); + + int leading_trim = fp2nd_line.next_int(); + int trailing_trim = fp2nd_line.next_int(); + if (leading_trim != 0) + error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ + leading_trim=0\n"); + if (trailing_trim != 3) + error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ + trailing_trim=3\n"); + + std::string knot_type = fp2nd_line.next_string(); + if (utils::strmatch(knot_type,"uk")){ + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform\n\ + knot spacing\n",potf_name); + knot_spacing_type_2b[itype][jtype] = 0; + knot_spacing_type_2b[jtype][itype] = 0; + } + else if (utils::strmatch(knot_type,"nk")){ + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform\n\ + knot spacing\n",potf_name); + knot_spacing_type_2b[itype][jtype] = 1; + knot_spacing_type_2b[jtype][itype] = 1; + /*error->all(FLERR, "UF3: Current implementation only works with uniform\n\ + knot spacing");*/ + } + else + error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ + Found {} on the 2nd line of {} pot file",knot_type,potf_name); + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp3rd_line(temp_line); + if (fp3rd_line.count() != 2) + error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line =>\n\ + Rij_CUTOFF NUM_OF_KNOTS\n\ + Found {} number/s",fp3rd_line.count()); + + //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared + cut[itype][jtype] = fp3rd_line.next_double(); + cut[jtype][itype] = cut[itype][jtype]; + + int num_knots_2b = fp3rd_line.next_int(); + + temp_line = txtfilereader.next_line(num_knots_2b); + ValueTokenizer fp4th_line(temp_line); + + if (fp4th_line.count() != num_knots_2b) + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", + num_knots_2b,fp4th_line.count()); + + n2b_knot[itype][jtype].resize(num_knots_2b); + n2b_knot[jtype][itype].resize(num_knots_2b); + for (int k = 0; k < num_knots_2b; k++) { + n2b_knot[itype][jtype][k] = fp4th_line.next_double(); + n2b_knot[jtype][itype][k] = n2b_knot[itype][jtype][k]; + } + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp5th_line(temp_line); + int num_of_coeff_2b = fp5th_line.next_int(); + + temp_line = txtfilereader.next_line(num_of_coeff_2b); + ValueTokenizer fp6th_line(temp_line); + + if (fp6th_line.count() != num_of_coeff_2b) + error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", + num_of_coeff_2b, fp6th_line.count()); + + n2b_coeff[itype][jtype].resize(num_of_coeff_2b); + n2b_coeff[jtype][itype].resize(num_of_coeff_2b); + for (int k = 0; k < num_of_coeff_2b; k++) { + n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); + n2b_coeff[jtype][itype][k] = n2b_coeff[itype][jtype][k]; + } + + if (n2b_knot[itype][jtype].size() != n2b_coeff[itype][jtype].size() + 4) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + setflag[itype][jtype] = 1; + setflag[jtype][itype] = 1; +} + + +void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) +{ + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", + potf_name, itype, jtype, ktype); + + if (!platform::file_is_readable(potf_name)) + error->all(FLERR, "UF3: {} file is not readable", potf_name); + + FILE *fp; + fp = utils::open_potential(potf_name, lmp, nullptr); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + + std::string temp_line = txtfilereader.next_line(1); + Tokenizer file_header(temp_line); + + if (file_header.count() != 2) + error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ + {} word/s",potf_name,file_header.count()); + + if (file_header.contains("#UF3 POT") == 0) + error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n\ + files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp2nd_line(temp_line); + + if (fp2nd_line.count() != 4) + error->all(FLERR, "UF3: Expected 3 words on 2nd line =>\n\ + nBody leading_trim trailing_trim type_of_knot_spacing\n\ + Found {}",temp_line); + + std::string nbody_on_file = fp2nd_line.next_string(); + + if (utils::strmatch(nbody_on_file,"3B")) + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n",potf_name); + else + error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", + nbody_on_file); + + int leading_trim = fp2nd_line.next_int(); + int trailing_trim = fp2nd_line.next_int(); + if (leading_trim != 0) + error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ + leading_trim=0\n"); + if (trailing_trim != 3) + error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ + trailing_trim=3\n"); + + std::string knot_type = fp2nd_line.next_string(); + if (utils::strmatch(knot_type,"uk")){ + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform\n\ + knot spacing\n",potf_name); + knot_spacing_type_3b[itype][jtype][ktype] = 0; + knot_spacing_type_3b[itype][ktype][jtype] = 0; + } + else if (utils::strmatch(knot_type,"nk")){ + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform\n\ + knot spacing\n",potf_name); + knot_spacing_type_3b[itype][jtype][ktype] = 1; + knot_spacing_type_3b[itype][ktype][jtype] = 1; + /*error->all(FLERR, "UF3: Current implementation only works with uniform\n\ + knot spacing");*/ + } + else + error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ + Found {} on the 2nd line of {} pot file",knot_type,potf_name); + + temp_line = txtfilereader.next_line(6); + ValueTokenizer fp3rd_line(temp_line); + + if (fp3rd_line.count() != 6) + error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line =>\n\ + Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ\n\ + Found {} number/s",fp3rd_line.count()); + + double cut3b_rjk = fp3rd_line.next_double(); + double cut3b_rij = fp3rd_line.next_double(); + double cut3b_rik = fp3rd_line.next_double(); + + if (cut3b_rij != cut3b_rik) { + error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); + } + + if (2 * cut3b_rik != cut3b_rjk) { + error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works \n\ + for 2rij=2rik!=rik"); + } + + cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); + cut_3b_list[itype][ktype] = std::max(cut_3b_list[itype][ktype], cut3b_rik); + + cut_3b[itype][jtype][ktype] = cut3b_rij; + cut_3b[itype][ktype][jtype] = cut3b_rik; + + int num_knots_3b_jk = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(num_knots_3b_jk); + ValueTokenizer fp4th_line(temp_line); + + if (fp4th_line.count() != num_knots_3b_jk) + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", + num_knots_3b_jk, fp4th_line.count()); + + + n3b_knot_matrix[itype][jtype][ktype].resize(3); + n3b_knot_matrix[itype][ktype][jtype].resize(3); + + n3b_knot_matrix[itype][jtype][ktype][0].resize(num_knots_3b_jk); + n3b_knot_matrix[itype][ktype][jtype][0].resize(num_knots_3b_jk); + + for (int i = 0; i < num_knots_3b_jk; i++) { + n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); + n3b_knot_matrix[itype][ktype][jtype][0][i] = + n3b_knot_matrix[itype][jtype][ktype][0][i]; + } + + min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; + //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance + + min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", + potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][0], + itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][0]); + + int num_knots_3b_ik = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(num_knots_3b_ik); + ValueTokenizer fp5th_line(temp_line); + + if (fp5th_line.count() != num_knots_3b_ik) + error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", + num_knots_3b_ik, fp5th_line.count()); + + n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); + n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); + for (int i = 0; i < num_knots_3b_ik; i++) { + n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); + n3b_knot_matrix[itype][ktype][jtype][2][i] = + n3b_knot_matrix[itype][jtype][ktype][1][i]; + } + + min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0]; + //min_cut_3b[itype][jtype][ktype][1] --> cutoff for ik distance + + min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ik={} {}-{}-{}_ik={}\n", + potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][1], + itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][2]); + + int num_knots_3b_ij = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(num_knots_3b_ij); + ValueTokenizer fp6th_line(temp_line); + + if (fp6th_line.count() != num_knots_3b_ij) + error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", + num_knots_3b_ij, fp5th_line.count()); + + n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); + n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); + for (int i = 0; i < num_knots_3b_ij; i++) { + n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); + n3b_knot_matrix[itype][ktype][jtype][1][i] = + n3b_knot_matrix[itype][jtype][ktype][2][i]; + } + + min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; + //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance + min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", + potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][2], + itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][1]); + + temp_line = txtfilereader.next_line(3); + ValueTokenizer fp7th_line(temp_line); + + if (fp7th_line.count() != 3) + error->all(FLERR, "UF3: Expected 3 numbers on 7th line =>\n\ + SHAPE_OF_COEFF_MATRIX[I][J][K] \n\ + found {} numbers", fp7th_line.count()); + + coeff_matrix_dim1 = fp7th_line.next_int(); + coeff_matrix_dim2 = fp7th_line.next_int(); + coeff_matrix_dim3 = fp7th_line.next_int(); + + if (n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and \n\ + coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); + + if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and \n\ + coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); + + if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and \n\ + coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); + + coeff_matrix_elements_len = coeff_matrix_dim3; + + std::string key = std::to_string(itype) + std::to_string(jtype) + std::to_string(ktype); + n3b_coeff_matrix[key].resize(coeff_matrix_dim1); + + int line_count = 0; + for (int i = 0; i < coeff_matrix_dim1; i++) { + n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); + for (int j = 0; j < coeff_matrix_dim2; j++) { + temp_line = txtfilereader.next_line(coeff_matrix_elements_len); + ValueTokenizer coeff_line(temp_line); + n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); + + if (coeff_line.count() != coeff_matrix_elements_len) + error->all(FLERR, "UF3: Expected {} numbers on {}th line but found \n\ + {} numbers",coeff_matrix_elements_len, line_count+8, coeff_line.count()); + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); + } + line_count += 1; + } + } + + std::string key2 = std::to_string(itype) + std::to_string(ktype) + std::to_string(jtype); + n3b_coeff_matrix[key2].resize(coeff_matrix_dim2); + for (int j = 0; j < coeff_matrix_dim2; j++) { + n3b_coeff_matrix[key2][j].resize(coeff_matrix_dim1); + for (int i = 0; i < coeff_matrix_dim1; i++) { + n3b_coeff_matrix[key2][j][i].resize(coeff_matrix_dim3); + } + } + + for (int i = 0; i < coeff_matrix_dim1; i++) { + for (int j = 0; j < coeff_matrix_dim2; j++) { + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_matrix[key2][j][i][k] = n3b_coeff_matrix[key][i][j][k]; + } + } + } + + setflag_3b[itype][jtype][ktype] = 1; + setflag_3b[itype][ktype][jtype] = 1; + +} + +void PairUF3::uf3_read_pot_file(char *potf_name) +{ + if (comm->me == 0) utils::logmesg(lmp, "\nUF3: Opening {} file\n", potf_name); + + FILE *fp; + fp = utils::open_potential(potf_name, lmp, nullptr); + // if (fp) error->all(FLERR,"UF3: {} file not found",potf_name); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + + std::string temp_line = txtfilereader.next_line(2); + Tokenizer fp1st_line(temp_line); + + if (fp1st_line.contains("#UF3 POT") == 0) + error->all(FLERR, "UF3: {} file is not UF3 POT type, found type {} {} on the file", potf_name, + fp1st_line.next(), fp1st_line.next()); + + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file is of type {} {}\n", potf_name, fp1st_line.next(), + fp1st_line.next()); + + temp_line = txtfilereader.next_line(1); + Tokenizer fp2nd_line(temp_line); + if (fp2nd_line.contains("2B") == 1) { + temp_line = txtfilereader.next_line(4); + ValueTokenizer fp3rd_line(temp_line); + int temp_type1 = fp3rd_line.next_int(); + int temp_type2 = fp3rd_line.next_int(); + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file contains 2-body UF3 potential for {} {}\n", potf_name, + temp_type1, temp_type2); + + //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared + cut[temp_type1][temp_type2] = fp3rd_line.next_double(); + // if(comm->me==0) utils::logmesg(lmp,"UF3: Cutoff {}\n",cutsq[temp_type1][temp_type2]); + cut[temp_type2][temp_type1] = cut[temp_type1][temp_type2]; + + int temp_line_len = fp3rd_line.next_int(); + + temp_line = txtfilereader.next_line(temp_line_len); + ValueTokenizer fp4th_line(temp_line); + + n2b_knot[temp_type1][temp_type2].resize(temp_line_len); + n2b_knot[temp_type2][temp_type1].resize(temp_line_len); + for (int k = 0; k < temp_line_len; k++) { + n2b_knot[temp_type1][temp_type2][k] = fp4th_line.next_double(); + n2b_knot[temp_type2][temp_type1][k] = n2b_knot[temp_type1][temp_type2][k]; + } + + temp_line = txtfilereader.next_line(1); + ValueTokenizer fp5th_line(temp_line); + + temp_line_len = fp5th_line.next_int(); + + temp_line = txtfilereader.next_line(temp_line_len); + // utils::logmesg(lmp,"UF3:11 {}",temp_line); + ValueTokenizer fp6th_line(temp_line); + // if(comm->me==0) utils::logmesg(lmp,"UF3: {}\n",temp_line_len); + n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); + n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); + + for (int k = 0; k < temp_line_len; k++) { + n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); + n2b_coeff[temp_type2][temp_type1][k] = n2b_coeff[temp_type1][temp_type2][k]; + // if(comm->me==0) utils::logmesg(lmp,"UF3: {}\n",n2b_coeff[temp_type1][temp_type2][k]); + } + // for(int i=0;ime==0) utils::logmesg(lmp,"UF3: {}\n",n2b_coeff[temp_type1][temp_type2][i]); + if (n2b_knot[temp_type1][temp_type2].size() != n2b_coeff[temp_type1][temp_type2].size() + 4) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + setflag[temp_type1][temp_type2] = 1; + setflag[temp_type2][temp_type1] = 1; + } else if (fp2nd_line.contains("3B") == 1) { + temp_line = txtfilereader.next_line(9); + ValueTokenizer fp3rd_line(temp_line); + int temp_type1 = fp3rd_line.next_int(); + int temp_type2 = fp3rd_line.next_int(); + int temp_type3 = fp3rd_line.next_int(); + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file contains 3-body UF3 potential for {} {} {}\n", potf_name, + temp_type1, temp_type2, temp_type3); + + double cut3b_rjk = fp3rd_line.next_double(); + double cut3b_rij = fp3rd_line.next_double(); + // cut_3b[temp_type1][temp_type2] = std::max(cut3b_rij, + // cut_3b[temp_type1][temp_type2]); + cut_3b_list[temp_type1][temp_type2] = std::max(cut3b_rij, cut_3b_list[temp_type1][temp_type2]); + double cut3b_rik = fp3rd_line.next_double(); + if (cut3b_rij != cut3b_rik) { + error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); + } + if (2 * cut3b_rik != cut3b_rjk) { + error->all(FLERR, + "UF3: 2rij=2rik!=rik, Current implementation only works for 2rij=2rik!=rik"); + } + // cut_3b[temp_type1][temp_type3] = std::max(cut_3b[temp_type1][temp_type3],cut3b_rik); + cut_3b_list[temp_type1][temp_type3] = std::max(cut_3b_list[temp_type1][temp_type3], cut3b_rik); + + cut_3b[temp_type1][temp_type2][temp_type3] = cut3b_rij; + cut_3b[temp_type1][temp_type3][temp_type2] = cut3b_rik; + + int temp_line_len = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(temp_line_len); + ValueTokenizer fp4th_line(temp_line); + + n3b_knot_matrix[temp_type1][temp_type2][temp_type3].resize(3); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2].resize(3); + + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].resize(temp_line_len); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0].resize(temp_line_len); + for (int i = 0; i < temp_line_len; i++) { + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i] = fp4th_line.next_double(); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][i] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; + } + + min_cut_3b[temp_type1][temp_type2][temp_type3][0] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][0] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_0={} {}-{}-{}_0={}\n", + potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][0], + temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][0]); + + temp_line_len = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(temp_line_len); + ValueTokenizer fp5th_line(temp_line); + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].resize(temp_line_len); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2].resize(temp_line_len); + for (int i = 0; i < temp_line_len; i++) { + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i] = fp5th_line.next_double(); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][i] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; + } + + min_cut_3b[temp_type1][temp_type2][temp_type3][1] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][2] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_1={} {}-{}-{}_2={}\n", + potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][1], + temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][2]); + + temp_line_len = fp3rd_line.next_int(); + temp_line = txtfilereader.next_line(temp_line_len); + ValueTokenizer fp6th_line(temp_line); + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].resize(temp_line_len); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1].resize(temp_line_len); + for (int i = 0; i < temp_line_len; i++) { + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i] = fp6th_line.next_double(); + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][i] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; + } + + min_cut_3b[temp_type1][temp_type2][temp_type3][2] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][1] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; + if (comm->me == 0) + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_2={} {}-{}-{}_1={}\n", + potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][2], + temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][2]); + + temp_line = txtfilereader.next_line(3); + ValueTokenizer fp7th_line(temp_line); + + coeff_matrix_dim1 = fp7th_line.next_int(); + coeff_matrix_dim2 = fp7th_line.next_int(); + coeff_matrix_dim3 = fp7th_line.next_int(); + if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].size() != + coeff_matrix_dim3 + 3 + 1) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].size() != + coeff_matrix_dim2 + 3 + 1) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].size() != + coeff_matrix_dim1 + 3 + 1) { + error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", + potf_name); + } + + coeff_matrix_elements_len = coeff_matrix_dim3; + + std::string key = + std::to_string(temp_type1) + std::to_string(temp_type2) + std::to_string(temp_type3); + n3b_coeff_matrix[key].resize(coeff_matrix_dim1); + for (int i = 0; i < coeff_matrix_dim1; i++) { + n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); + for (int j = 0; j < coeff_matrix_dim2; j++) { + temp_line = txtfilereader.next_line(coeff_matrix_elements_len); + ValueTokenizer coeff_line(temp_line); + n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); + } + } + } + + key = std::to_string(temp_type1) + std::to_string(temp_type3) + std::to_string(temp_type2); + n3b_coeff_matrix[key] = + n3b_coeff_matrix[std::to_string(temp_type1) + std::to_string(temp_type2) + + std::to_string(temp_type3)]; + setflag_3b[temp_type1][temp_type2][temp_type3] = 1; + setflag_3b[temp_type1][temp_type3][temp_type2] = 1; + } else + error->all( + FLERR, + "UF3: {} file does not contain right words indicating whether it is 2 or 3 body potential", + potf_name); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ +void PairUF3::init_style() +{ + if (force->newton_pair == 0) error->all(FLERR, "UF3: Pair style requires newton pair on"); + // request a default neighbor list + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init list sets the pointer to full neighbour list requested in previous function +------------------------------------------------------------------------- */ + +void PairUF3::init_list(int /*id*/, class NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ +double PairUF3::init_one(int i /*i*/, int /*j*/ j) +{ + + if (!bsplines_created) create_bsplines(); + + //init_one is called by pair.cpp at line 267 where it is squred + //at line 268 + return cut[i][j]; +} + +void PairUF3::create_bsplines() +{ + bsplines_created = 1; + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + if (setflag[i][j] != 1) + error->all(FLERR,"UF3: Not all 2-body UF potentials are set, \n\ + missing potential file for {}-{} interaction",i, j); + } + } + if (pot_3b) { + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + if (setflag_3b[i][j][k] != 1) + error->all(FLERR,"UF3: Not all 3-body UF potentials are set, \n\ + missing potential file for {}-{}-{} interaction", i, j, k); + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j], + knot_spacing_type_2b[i][j]); + UFBS2b[j][i] = UFBS2b[i][j]; + } + if (pot_3b) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = j; k < num_of_elements + 1; k++) { + std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + UFBS3b[i][j][k] = + uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], + knot_spacing_type_3b[i][j][k]); + std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); + UFBS3b[i][k][j] = + uf3_triplet_bspline(lmp, n3b_knot_matrix[i][k][j], n3b_coeff_matrix[key2], + knot_spacing_type_3b[i][k][j]); + } + } + } + } +} + +void PairUF3::compute(int eflag, int vflag) +{ + int i, j, k, ii, jj, kk, inum, jnum, itype, jtype, ktype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair, fx, fy, fz; + double del_rji[3], del_rki[3], del_rkj[3]; + double fij[3], fik[3], fjk[3]; + double fji[3], fki[3], fkj[3]; + double Fi[3], Fj[3], Fk[3]; + double rsq, rij, rik, rjk; + int *ilist, *jlist, *numneigh, **firstneigh; + + ev_init(eflag, vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + evdwl = 0; + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + int numshort = 0; + for (jj = 0; jj < jnum; jj++) { + fx = 0; + fy = 0; + fz = 0; + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + if (rsq < cutsq[itype][jtype]) { + rij = sqrt(rsq); + + if (pot_3b) { + if (rij <= cut_3b_list[itype][jtype]) { + neighshort[numshort] = j; + if (numshort >= maxshort - 1) { + maxshort += maxshort / 2; + memory->grow(neighshort, maxshort, "pair:neighshort"); + } + numshort = numshort + 1; + } + } + + double *pair_eval = UFBS2b[itype][jtype].eval(rij); + + fpair = -1 * pair_eval[1] / rij; + + fx = delx * fpair; + fy = dely * fpair; + fz = delz * fpair; + + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + f[j][0] -= fx; + f[j][1] -= fy; + f[j][2] -= fz; + + if (eflag) evdwl = pair_eval[0]; + + if (evflag) { + ev_tally_xyz(i, j, nlocal, newton_pair, evdwl, 0.0, fx, fy, fz, delx, dely, delz); + + // Centroid Stress + if (vflag_either && cvflag_atom) { + double v[6]; + + v[0] = delx * fx; + v[1] = dely * fy; + v[2] = delz * fz; + v[3] = delx * fy; + v[4] = delx * fz; + v[5] = dely * fz; + + cvatom[i][0] += 0.5 * v[0]; + cvatom[i][1] += 0.5 * v[1]; + cvatom[i][2] += 0.5 * v[2]; + cvatom[i][3] += 0.5 * v[3]; + cvatom[i][4] += 0.5 * v[4]; + cvatom[i][5] += 0.5 * v[5]; + cvatom[i][6] += 0.5 * v[3]; + cvatom[i][7] += 0.5 * v[4]; + cvatom[i][8] += 0.5 * v[5]; + + cvatom[j][0] += 0.5 * v[0]; + cvatom[j][1] += 0.5 * v[1]; + cvatom[j][2] += 0.5 * v[2]; + cvatom[j][3] += 0.5 * v[3]; + cvatom[j][4] += 0.5 * v[4]; + cvatom[j][5] += 0.5 * v[5]; + cvatom[j][6] += 0.5 * v[3]; + cvatom[j][7] += 0.5 * v[4]; + cvatom[j][8] += 0.5 * v[5]; + } + } + } + } + + // 3-body interaction + // jth atom + jnum = numshort - 1; + for (jj = 0; jj < jnum; jj++) { + fij[0] = fji[0] = 0; + fij[1] = fji[1] = 0; + fij[2] = fji[2] = 0; + j = neighshort[jj]; + jtype = type[j]; + del_rji[0] = x[j][0] - xtmp; + del_rji[1] = x[j][1] - ytmp; + del_rji[2] = x[j][2] - ztmp; + rij = + sqrt(((del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]))); + + // kth atom + for (kk = jj + 1; kk < numshort; kk++) { + + fik[0] = fki[0] = 0; + fik[1] = fki[1] = 0; + fik[2] = fki[2] = 0; + + fjk[0] = fkj[0] = 0; + fjk[1] = fkj[1] = 0; + fjk[2] = fkj[2] = 0; + + k = neighshort[kk]; + ktype = type[k]; + del_rki[0] = x[k][0] - xtmp; + del_rki[1] = x[k][1] - ytmp; + del_rki[2] = x[k][2] - ztmp; + rik = sqrt( + ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); + + if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && + (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rik >= min_cut_3b[itype][jtype][ktype][1])) { + + del_rkj[0] = x[k][0] - x[j][0]; + del_rkj[1] = x[k][1] - x[j][1]; + del_rkj[2] = x[k][2] - x[j][2]; + rjk = sqrt( + ((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); + + if (rjk >= min_cut_3b[itype][jtype][ktype][0]){ + double *triangle_eval = UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + + fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); + fji[0] = -fij[0]; + fik[0] = *(triangle_eval + 2) * (del_rki[0] / rik); + fki[0] = -fik[0]; + fjk[0] = *(triangle_eval + 3) * (del_rkj[0] / rjk); + fkj[0] = -fjk[0]; + + fij[1] = *(triangle_eval + 1) * (del_rji[1] / rij); + fji[1] = -fij[1]; + fik[1] = *(triangle_eval + 2) * (del_rki[1] / rik); + fki[1] = -fik[1]; + fjk[1] = *(triangle_eval + 3) * (del_rkj[1] / rjk); + fkj[1] = -fjk[1]; + + fij[2] = *(triangle_eval + 1) * (del_rji[2] / rij); + fji[2] = -fij[2]; + fik[2] = *(triangle_eval + 2) * (del_rki[2] / rik); + fki[2] = -fik[2]; + fjk[2] = *(triangle_eval + 3) * (del_rkj[2] / rjk); + fkj[2] = -fjk[2]; + + Fi[0] = fij[0] + fik[0]; + Fi[1] = fij[1] + fik[1]; + Fi[2] = fij[2] + fik[2]; + f[i][0] += Fi[0]; + f[i][1] += Fi[1]; + f[i][2] += Fi[2]; + + Fj[0] = fji[0] + fjk[0]; + Fj[1] = fji[1] + fjk[1]; + Fj[2] = fji[2] + fjk[2]; + f[j][0] += Fj[0]; + f[j][1] += Fj[1]; + f[j][2] += Fj[2]; + + Fk[0] = fki[0] + fkj[0]; + Fk[1] = fki[1] + fkj[1]; + Fk[2] = fki[2] + fkj[2]; + f[k][0] += Fk[0]; + f[k][1] += Fk[1]; + f[k][2] += Fk[2]; + + if (eflag) evdwl = *triangle_eval; + + if (evflag) { ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki); + // Centroid stress 3-body term + if (vflag_either && cvflag_atom) { + double ric[3]; + ric[0] = THIRD * (-del_rji[0] - del_rki[0]); + ric[1] = THIRD * (-del_rji[1] - del_rki[1]); + ric[2] = THIRD * (-del_rji[2] - del_rki[2]); + + cvatom[i][0] += ric[0] * Fi[0]; + cvatom[i][1] += ric[1] * Fi[1]; + cvatom[i][2] += ric[2] * Fi[2]; + cvatom[i][3] += ric[0] * Fi[1]; + cvatom[i][4] += ric[0] * Fi[2]; + cvatom[i][5] += ric[1] * Fi[2]; + cvatom[i][6] += ric[1] * Fi[0]; + cvatom[i][7] += ric[2] * Fi[0]; + cvatom[i][8] += ric[2] * Fi[1]; + + double rjc[3]; + rjc[0] = THIRD * (del_rji[0] - del_rkj[0]); + rjc[1] = THIRD * (del_rji[1] - del_rkj[1]); + rjc[2] = THIRD * (del_rji[2] - del_rkj[2]); + + cvatom[j][0] += rjc[0] * Fj[0]; + cvatom[j][1] += rjc[1] * Fj[1]; + cvatom[j][2] += rjc[2] * Fj[2]; + cvatom[j][3] += rjc[0] * Fj[1]; + cvatom[j][4] += rjc[0] * Fj[2]; + cvatom[j][5] += rjc[1] * Fj[2]; + cvatom[j][6] += rjc[1] * Fj[0]; + cvatom[j][7] += rjc[2] * Fj[0]; + cvatom[j][8] += rjc[2] * Fj[1]; + + double rkc[3]; + rkc[0] = THIRD * (del_rki[0] + del_rkj[0]); + rkc[1] = THIRD * (del_rki[1] + del_rkj[1]); + rkc[2] = THIRD * (del_rki[2] + del_rkj[2]); + + cvatom[k][0] += rkc[0] * Fk[0]; + cvatom[k][1] += rkc[1] * Fk[1]; + cvatom[k][2] += rkc[2] * Fk[2]; + cvatom[k][3] += rkc[0] * Fk[1]; + cvatom[k][4] += rkc[0] * Fk[2]; + cvatom[k][5] += rkc[1] * Fk[2]; + cvatom[k][6] += rkc[1] * Fk[0]; + cvatom[k][7] += rkc[2] * Fk[0]; + cvatom[k][8] += rkc[2] * Fk[1]; + } + } + } + } + } + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) +{ + double value = 0.0; + double r = sqrt(rsq); + + if (r < cut[itype][jtype]) { + double *pair_eval = UFBS2b[itype][jtype].eval(r); + value = pair_eval[0]; + fforce = factor_lj * pair_eval[1]; + } + + return factor_lj * value; +} + +double PairUF3::memory_usage() +{ + double bytes = Pair::memory_usage(); + + bytes = 0; + + bytes += (double)5*sizeof(double); //num_of_elements, nbody_flag, + //n2body_pot_files, n3body_pot_files, + //tot_pot_files; + + bytes += (double)5*sizeof(double); //bsplines_created, coeff_matrix_dim1, + //coeff_matrix_dim2, coeff_matrix_dim3, + //coeff_matrix_elements_len + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + (num_of_elements+1)*sizeof(double); //***setflag_3b + + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut + + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + (num_of_elements+1)*sizeof(double); //***cut_3b + + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut_3b_list + + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + (num_of_elements+1)*3*sizeof(double); //min_cut_3b + + for (int i=1; i < num_of_elements+1; i++){ + for (int j=i; j < num_of_elements+1; j++){ + bytes += (double)2*n2b_knot[i][j].size()*sizeof(double); //n2b_knot + bytes += (double)2*n2b_coeff[i][j].size()*sizeof(double); //n2b_coeff + } + if (pot_3b){ + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = j; k < num_of_elements + 1; k++) { + bytes += (double)2*n3b_knot_matrix[i][j][k][0].size()*sizeof(double); + bytes += (double)2*n3b_knot_matrix[i][j][k][1].size()*sizeof(double); + bytes += (double)2*n3b_knot_matrix[i][j][k][2].size()*sizeof(double); + + std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + + for (int l=0; l < n3b_coeff_matrix[key].size(); l++){ + for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++){ + bytes += (double)2*n3b_coeff_matrix[key][l][m].size()*sizeof(double); + //key = ijk + //key = ikj + } + } + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++){ + bytes += (double)2*UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] + } + if (pot_3b) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = j; k < num_of_elements + 1; k++) { + bytes += (double)2*UFBS3b[i][j][k].memory_usage(); + } + } + } + } + + bytes += (double)(maxshort+1)*sizeof(int); //neighshort, maxshort + + return bytes; +} + diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h new file mode 100644 index 0000000000..54f0e7e2e4 --- /dev/null +++ b/src/ML-UF3/pair_uf3.h @@ -0,0 +1,88 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing authors: Ajinkya Hire(U of Florida), + * Hendrik Kraß (U of Constance), + * Richard Hennig (U of Florida) + * ---------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(uf3,PairUF3); +// clang-format on +#else + +#ifndef LMP_PAIR_UF3_H +#define LMP_PAIR_UF3_H + +#include "uf3_pair_bspline.h" +#include "uf3_triplet_bspline.h" + +#include "pair.h" + +#include +namespace LAMMPS_NS { + +class PairUF3 : public Pair { + public: + PairUF3(class LAMMPS *); + ~PairUF3() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + void init_list(int, class NeighList *) override; // needed for ptr to full neigh list + double init_one(int, int) override; // needed for cutoff radius for neighbour list + double single(int, int, int, int, double, double, double, double &) override; + + double memory_usage() override; + + protected: + void uf3_read_pot_file(char *potf_name); + void uf3_read_pot_file(int i, int j, char *potf_name); + void uf3_read_pot_file(int i, int j, int k, char *potf_name); + int num_of_elements, nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; + int bsplines_created; + int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; + bool pot_3b; + int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; + double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; + virtual void allocate(); + void create_bsplines(); + std::vector>> n2b_knot, n2b_coeff; + std::vector>>>> n3b_knot_matrix; + std::unordered_map>>> n3b_coeff_matrix; + std::vector> UFBS2b; + std::vector>> UFBS3b; + int *neighshort, maxshort; // short neighbor list array for 3body interaction +}; + +} // namespace LAMMPS_NS + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/ML-UF3/uf3_bspline_basis2.cpp b/src/ML-UF3/uf3_bspline_basis2.cpp new file mode 100644 index 0000000000..8ae1991ce2 --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis2.cpp @@ -0,0 +1,88 @@ +#include "uf3_bspline_basis2.h" + +#include "utils.h" +#include + +using namespace LAMMPS_NS; + +// Constructor +// Initializes coefficients and knots +// Requires [knots] to have length 4 +uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient) +{ + lmp = ulmp; + + double c0, c1, c2; + + c0 = coefficient * + (pow(knots[0], 2) / + (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + c1 = coefficient * + (-2 * knots[0] / + (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + c2 = coefficient * + (1 / (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + c0 = coefficient * + (-knots[1] * knots[3] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + knots[0] * knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + c1 = coefficient * + (knots[1] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[3] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[0] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2)) + + knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + c2 = coefficient * + (-1 / (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + c0 = coefficient * + (pow(knots[3], 2) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + c1 = coefficient * + (-2 * knots[3] / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + c2 = coefficient * + (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); +} + +uf3_bspline_basis2::~uf3_bspline_basis2() {} + +// Evaluate outer-left part of spline +double uf3_bspline_basis2::eval0(double rsq, double r) +{ + return rsq * constants[2] + r * constants[1] + constants[0]; +} + +// Evaluate center-left part of spline +double uf3_bspline_basis2::eval1(double rsq, double r) +{ + return rsq * constants[5] + r * constants[4] + constants[3]; +} + +// Evaluate center-right part of spline +double uf3_bspline_basis2::eval2(double rsq, double r) +{ + return rsq * constants[8] + r * constants[7] + constants[6]; +} + +double uf3_bspline_basis2::memory_usage() +{ + double bytes = 0; + + bytes += (double)constants.size()*sizeof(double); + + return bytes; +} diff --git a/src/ML-UF3/uf3_bspline_basis2.h b/src/ML-UF3/uf3_bspline_basis2.h new file mode 100644 index 0000000000..8551b097b1 --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis2.h @@ -0,0 +1,32 @@ +//De Boor's algorithm @ +//https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html +//For values outside the domain, +//extrapoltaes the left(right) hand side piece of the curve +//Only works for bspline degree upto 3 becuase of definiation of P +// +#include "pointers.h" + +#include + +#ifndef UF3_BSPLINE_BASIS2_H +#define UF3_BSPLINE_BASIS2_H + +namespace LAMMPS_NS { + +class uf3_bspline_basis2 { + private: + LAMMPS *lmp; + std::vector constants; + + public: + uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient); + ~uf3_bspline_basis2(); + double eval0(double, double); + double eval1(double, double); + double eval2(double, double); + + double memory_usage(); +}; + +} // namespace LAMMPS_NS +#endif diff --git a/src/ML-UF3/uf3_bspline_basis3.cpp b/src/ML-UF3/uf3_bspline_basis3.cpp new file mode 100644 index 0000000000..f66ac0d1dc --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis3.cpp @@ -0,0 +1,324 @@ +#include "uf3_bspline_basis3.h" + +#include "utils.h" +#include + +using namespace LAMMPS_NS; + +// Constructor +// Initializes coefficients and knots +// [knots] needs to have length 4 +uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient) +{ + lmp = ulmp; + + double c0, c1, c2, c3; + + c0 = coefficient * + (-pow(knots[0], 3) / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + c1 = coefficient * + (3 * pow(knots[0], 2) / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + c2 = coefficient * + (-3 * knots[0] / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + c3 = coefficient * + (1 / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + constants.push_back(c3); + c0 = coefficient * + (pow(knots[1], 2) * knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + pow(knots[0], 2) * knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * knots[1] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + c1 = coefficient * + (-pow(knots[1], 2) / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 2 * knots[1] * knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + pow(knots[0], 2) / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + 2 * knots[0] * knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * knots[1] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + knots[0] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + knots[1] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + c2 = coefficient * + (2 * knots[1] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + 2 * knots[0] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + knots[1] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + c3 = coefficient * + (-1 / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 1 / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + 1 / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + constants.push_back(c3); + c0 = coefficient * + (-knots[0] * pow(knots[3], 2) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[1] * knots[3] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[2] * pow(knots[4], 2) / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + c1 = coefficient * + (2 * knots[0] * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + pow(knots[3], 2) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[1] * knots[3] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[3] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + 2 * knots[2] * knots[4] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) + + pow(knots[4], 2) / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + c2 = coefficient * + (-knots[0] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + 2 * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[1] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[3] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[2] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) - + 2 * knots[4] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + c3 = coefficient * + (1 / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + 1 / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + 1 / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + constants.push_back(c3); + c0 = coefficient * + (pow(knots[4], 3) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + c1 = coefficient * + (-3 * pow(knots[4], 2) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + c2 = coefficient * + (3 * knots[4] / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + c3 = coefficient * + (-1 / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + constants.push_back(c0); + constants.push_back(c1); + constants.push_back(c2); + constants.push_back(c3); +} + +uf3_bspline_basis3::~uf3_bspline_basis3() {} + +// Evaluate outer-left part of spline +double uf3_bspline_basis3::eval0(double rth, double rsq, double r) +{ + return rth * constants[3] + rsq * constants[2] + r * constants[1] + constants[0]; +} + +// Evaluate center-left part of spline +double uf3_bspline_basis3::eval1(double rth, double rsq, double r) +{ + return rth * constants[7] + rsq * constants[6] + r * constants[5] + constants[4]; +} + +// Evaluate center-right part of spline +double uf3_bspline_basis3::eval2(double rth, double rsq, double r) +{ + return rth * constants[11] + rsq * constants[10] + r * constants[9] + constants[8]; +} + +// Evaluate outer-right part of spline +double uf3_bspline_basis3::eval3(double rth, double rsq, double r) +{ + return rth * constants[15] + rsq * constants[14] + r * constants[13] + constants[12]; +} + +double uf3_bspline_basis3::memory_usage() +{ + double bytes = 0; + + bytes += (double)constants.size()*sizeof(double); + + return bytes; +} diff --git a/src/ML-UF3/uf3_bspline_basis3.h b/src/ML-UF3/uf3_bspline_basis3.h new file mode 100644 index 0000000000..d29d9b08f1 --- /dev/null +++ b/src/ML-UF3/uf3_bspline_basis3.h @@ -0,0 +1,33 @@ +//De Boor's algorithm @ +//https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html +//For values outside the domain, +//extrapoltaes the left(right) hand side piece of the curve +//Only works for bspline degree upto 3 becuase of definiation of P +// +#include "pointers.h" + +#include + +#ifndef UF3_BSPLINE_BASIS3_H +#define UF3_BSPLINE_BASIS3_H + +namespace LAMMPS_NS { + +class uf3_bspline_basis3 { + private: + LAMMPS *lmp; + std::vector constants; + + public: + uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient); + ~uf3_bspline_basis3(); + double eval0(double, double, double); + double eval1(double, double, double); + double eval2(double, double, double); + double eval3(double, double, double); + + double memory_usage(); +}; + +} // namespace LAMMPS_NS +#endif diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp new file mode 100644 index 0000000000..d4c14284f8 --- /dev/null +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -0,0 +1,144 @@ +#include "uf3_pair_bspline.h" + +#include "uf3_bspline_basis2.h" +#include "uf3_bspline_basis3.h" + +#include "utils.h" +#include "error.h" +#include + +using namespace LAMMPS_NS; + +// Dummy constructor +uf3_pair_bspline::uf3_pair_bspline() {} + +// Constructor +// Passing vectors by reference +uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, + const std::vector &ucoeff_vect, + const int &uknot_spacing_type) +{ + lmp = ulmp; + knot_vect = uknot_vect; + coeff_vect = ucoeff_vect; + + knot_spacing_type = uknot_spacing_type; + if (knot_spacing_type==0){ + knot_spacing = knot_vect[4]-knot_vect[3]; + get_starting_index=&uf3_pair_bspline::get_starting_index_uniform; + } + else if (knot_spacing_type==1){ + knot_spacing = 0; + get_starting_index=&uf3_pair_bspline::get_starting_index_nonuniform; + } + + else + lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ + '1'(non-uniform knots)"); + + knot_vect_size = uknot_vect.size(); + coeff_vect_size = ucoeff_vect.size(); + + // Initialize B-Spline Basis Functions + for (int i = 0; i < knot_vect.size() - 4; i++) + bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); + + // Initialize Coefficients and Knots for Derivatives + // The last coefficient needs to be droped + for (int i = 0; i < coeff_vect_size - 1; i++) { + double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); + dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); + } + //What we have is a clamped bspline -->i.e value of the bspline curve at the + //knots with multiplicity equal to the degree of bspline is equal to the coefficient + // + //Therefore for the derivative bspline the very first and last knot needs to be droped + //to change their multiplicity from 4 (necessary condition for clamped cubic bspline) + //to 3 (necessary condition for clamped quadratic bspline) + // + //Also if the coeff vector size of decreases by 1 for the derivative bspline + //knots size needs to go down by 2 as ==> knots = coefficient + degree + 1 + for (int i = 1; i < knot_vect_size - 1; i++) dnknot_vect.push_back(knot_vect[i]); + + // Initialize B-Spline Derivative Basis Functions + for (int i = 0; i < dnknot_vect.size() - 3; i++) + dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); +} + +uf3_pair_bspline::~uf3_pair_bspline() {} + +int uf3_pair_bspline::get_starting_index_uniform(double r) +{ + return 3+(int)((r-knot_vect[0])/knot_spacing); +} + +int uf3_pair_bspline::get_starting_index_nonuniform(double r) +{ + if (knot_vect.front() <= r && r < knot_vect.back()) { + //Determine the interval for value_rij + for (int i = 3; i < knot_vect_size - 1; ++i) { + if (knot_vect[i] <= r && r < knot_vect[i + 1]) { + return i; + } + } + } +} + +double *uf3_pair_bspline::eval(double r) +{ + + // Find knot starting position + + int start_index=(this->*get_starting_index)(r); + /*if (knot_vect.front() <= r && r < knot_vect.back()) { + //Determine the interval for value_rij + for (int i = 3; i < knot_vect_size - 1; ++i) { + if (knot_vect[i] <= r && r < knot_vect[i + 1]) { + start_index = i; + break; + } + } + }*/ + + int knot_affect_start = start_index - 3; + + double rsq = r * r; + double rth = rsq * r; + + // Calculate energy + + ret_val[0] = bspline_bases[knot_affect_start + 3].eval0(rth, rsq, r); + ret_val[0] += bspline_bases[knot_affect_start + 2].eval1(rth, rsq, r); + ret_val[0] += bspline_bases[knot_affect_start + 1].eval2(rth, rsq, r); + ret_val[0] += bspline_bases[knot_affect_start].eval3(rth, rsq, r); + + // Calculate force + + ret_val[1] = dnbspline_bases[knot_affect_start + 2].eval0(rsq, r); + ret_val[1] += dnbspline_bases[knot_affect_start + 1].eval1(rsq, r); + ret_val[1] += dnbspline_bases[knot_affect_start].eval2(rsq, r); + + return ret_val; +} + +double uf3_pair_bspline::memory_usage() +{ + double bytes = 0; + + bytes += (double)2*sizeof(int); //knot_vect_size, + //coeff_vect_size + bytes += (double)knot_vect.size()*sizeof(double); //knot_vect + bytes += (double)dnknot_vect.size()*sizeof(double); //dnknot_vect + bytes += (double)coeff_vect.size()*sizeof(double); //coeff_vect + bytes += (double)dncoeff_vect.size()*sizeof(double); //dncoeff_vect + + for (int i = 0; i < knot_vect.size() - 4; i++) + bytes += (double)bspline_bases[i].memory_usage(); //bspline_basis3 + + for (int i = 0; i < dnknot_vect.size() - 3; i++) + bytes += (double)dnbspline_bases[i].memory_usage(); //bspline_basis2 + + bytes += (double)2*sizeof(double); //ret_val + + return bytes; +} diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h new file mode 100644 index 0000000000..aa3f1e8c40 --- /dev/null +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -0,0 +1,55 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +// De Boor's algorithm @ +// https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html +// For values outside the domain, it exhibits undefined behavior. +// Uses fixed B-Spline degree 3. + +#include "pointers.h" + +#include "uf3_bspline_basis2.h" +#include "uf3_bspline_basis3.h" + +#include + +#ifndef UF3_PAIR_BSPLINE_H +#define UF3_PAIR_BSPLINE_H + +namespace LAMMPS_NS { + +class uf3_pair_bspline { + private: + int knot_vect_size, coeff_vect_size; + std::vector knot_vect, dnknot_vect; + std::vector coeff_vect, dncoeff_vect; + std::vector bspline_bases; + std::vector dnbspline_bases; + int get_starting_index_uniform(double), get_starting_index_nonuniform(double); + int (uf3_pair_bspline::*get_starting_index)(double); + //double knot_spacing=0; + LAMMPS *lmp; + + public: + // dummy constructor + uf3_pair_bspline(); + uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, + const std::vector &ucoeff_vect, + const int &uknot_spacing_type); + ~uf3_pair_bspline(); + int knot_spacing_type; + double knot_spacing=0; + double ret_val[2]; + double *eval(double value_rij); + double memory_usage(); +}; +} // namespace LAMMPS_NS +#endif diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp new file mode 100644 index 0000000000..6c5a5a19e7 --- /dev/null +++ b/src/ML-UF3/uf3_triplet_bspline.cpp @@ -0,0 +1,347 @@ +#include "uf3_triplet_bspline.h" +#include "error.h" +#include +#include + +using namespace LAMMPS_NS; + +// Dummy constructor +uf3_triplet_bspline::uf3_triplet_bspline(){}; + +// Construct a new 3D B-Spline +uf3_triplet_bspline::uf3_triplet_bspline( + LAMMPS *ulmp, const std::vector> &uknot_matrix, + const std::vector>> &ucoeff_matrix, + const int &uknot_spacing_type) +{ + lmp = ulmp; + knot_matrix = uknot_matrix; + coeff_matrix = ucoeff_matrix; + + knot_spacing_type = uknot_spacing_type; + if (knot_spacing_type==0){ + knot_spacing_ij = knot_matrix[2][4]-knot_matrix[2][3]; + knot_spacing_ik = knot_matrix[1][4]-knot_matrix[1][3]; + knot_spacing_jk = knot_matrix[0][4]-knot_matrix[0][3]; + get_starting_index=&uf3_triplet_bspline::get_starting_index_uniform; + } + else if (knot_spacing_type==1){ + knot_spacing_ij = 0; + knot_spacing_ik = 0; + knot_spacing_jk = 0; + get_starting_index=&uf3_triplet_bspline::get_starting_index_nonuniform; + } + + else + lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ + '1'(non-uniform knots)"); + + knot_vect_size_ij = knot_matrix[2].size(); + knot_vect_size_ik = knot_matrix[1].size(); + knot_vect_size_jk = knot_matrix[0].size(); + + int resolution_ij = knot_vect_size_ij - 4; + int resolution_ik = knot_vect_size_ik - 4; + int resolution_jk = knot_vect_size_jk - 4; + + // Cache Spline Basis Functions + for (int l = 0; l < resolution_ij; l++) { + bsplines_ij.push_back(uf3_bspline_basis3(lmp, &knot_matrix[2][l], 1)); + } + + for (int l = 0; l < resolution_ik; l++) { + // Reuse jk Basis if Knots match + if (knot_matrix[1][l] == knot_matrix[2][l] && knot_matrix[1][l + 1] == knot_matrix[2][l + 1] && + knot_matrix[1][l + 2] == knot_matrix[2][l + 2] && + knot_matrix[1][l + 3] == knot_matrix[2][l + 3]) + bsplines_ik.push_back(bsplines_ij[l]); + else + bsplines_ik.push_back(uf3_bspline_basis3(lmp, &knot_matrix[1][l], 1)); + } + + for (int l = 0; l < resolution_jk; l++) { + bsplines_jk.push_back(uf3_bspline_basis3(lmp, &knot_matrix[0][l], 1)); + } + + // Initialize Coefficients for Derivatives + for (int i = 0; i < coeff_matrix.size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < coeff_matrix[0].size(); j++) { + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size() - 1; k++) { + double dntemp4 = 3 / (knot_matrix[0][k + 4] - knot_matrix[0][k + 1]); + dncoeff_vect.push_back((coeff_matrix[i][j][k + 1] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_jk.push_back(dncoeff_vect2); + } + + for (int i = 0; i < coeff_matrix.size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < coeff_matrix[0].size() - 1; j++) { + double dntemp4 = 3 / (knot_matrix[1][j + 4] - knot_matrix[1][j + 1]); + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size(); k++) { + dncoeff_vect.push_back((coeff_matrix[i][j + 1][k] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_ik.push_back(dncoeff_vect2); + } + + for (int i = 0; i < coeff_matrix.size() - 1; i++) { + std::vector> dncoeff_vect2; + double dntemp4 = 3 / (knot_matrix[2][i + 4] - knot_matrix[2][i + 1]); + for (int j = 0; j < coeff_matrix[0].size(); j++) { + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size(); k++) { + dncoeff_vect.push_back((coeff_matrix[i + 1][j][k] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_ij.push_back(dncoeff_vect2); + } + + std::vector> dnknot_matrix; + for (int i = 0; i < knot_matrix.size(); i++) { + std::vector dnknot_vect; + for (int j = 1; j < knot_matrix[0].size() - 1; j++) { + dnknot_vect.push_back(knot_matrix[i][j]); + } + dnknot_matrix.push_back(dnknot_vect); + } + + // Cache Derivative Spline Basis Functions + for (int l = 0; l < resolution_ij - 1; l++) { + dnbsplines_ij.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[2][l], 1)); + } + + for (int l = 0; l < resolution_ik - 1; l++) { + // Reuse jk Basis if Knots match + if (dnknot_matrix[1][l] == dnknot_matrix[2][l] && + dnknot_matrix[1][l + 1] == dnknot_matrix[2][l + 1] && + dnknot_matrix[1][l + 2] == dnknot_matrix[2][l + 2]) + dnbsplines_ik.push_back(dnbsplines_ij[l]); + else + dnbsplines_ik.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[1][l], 1)); + } + + for (int l = 0; l < resolution_jk - 1; l++) { + dnbsplines_jk.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[0][l], 1)); + } +} + +// Destructor +uf3_triplet_bspline::~uf3_triplet_bspline() {} + +// Evaluate 3D B-Spline value +double *uf3_triplet_bspline::eval(double value_rij, double value_rik, double value_rjk) +{ + + // Find starting knots + + //int iknot_ij = starting_knot(knot_matrix[2], knot_vect_size_ij, value_rij) - 3; + //int iknot_ik = starting_knot(knot_matrix[1], knot_vect_size_ik, value_rik) - 3; + //int iknot_jk = starting_knot(knot_matrix[0], knot_vect_size_jk, value_rjk) - 3; + int iknot_ij = (this->*get_starting_index)(knot_matrix[2], knot_vect_size_ij, value_rij,knot_spacing_ij) - 3; + int iknot_ik = (this->*get_starting_index)(knot_matrix[1], knot_vect_size_ik, value_rik,knot_spacing_ik) - 3; + int iknot_jk = (this->*get_starting_index)(knot_matrix[0], knot_vect_size_jk, value_rjk,knot_spacing_jk) - 3; + + double rsq_ij = value_rij * value_rij; + double rsq_ik = value_rik * value_rik; + double rsq_jk = value_rjk * value_rjk; + double rth_ij = rsq_ij * value_rij; + double rth_ik = rsq_ik * value_rik; + double rth_jk = rsq_jk * value_rjk; + + // Calculate energies + + double basis_ij[4]; + basis_ij[0] = bsplines_ij[iknot_ij].eval3(rth_ij, rsq_ij, value_rij); + basis_ij[1] = bsplines_ij[iknot_ij + 1].eval2(rth_ij, rsq_ij, value_rij); + basis_ij[2] = bsplines_ij[iknot_ij + 2].eval1(rth_ij, rsq_ij, value_rij); + basis_ij[3] = bsplines_ij[iknot_ij + 3].eval0(rth_ij, rsq_ij, value_rij); + + double basis_ik[4]; + basis_ik[0] = bsplines_ik[iknot_ik].eval3(rth_ik, rsq_ik, value_rik); + basis_ik[1] = bsplines_ik[iknot_ik + 1].eval2(rth_ik, rsq_ik, value_rik); + basis_ik[2] = bsplines_ik[iknot_ik + 2].eval1(rth_ik, rsq_ik, value_rik); + basis_ik[3] = bsplines_ik[iknot_ik + 3].eval0(rth_ik, rsq_ik, value_rik); + + double basis_jk[4]; + basis_jk[0] = bsplines_jk[iknot_jk].eval3(rth_jk, rsq_jk, value_rjk); + basis_jk[1] = bsplines_jk[iknot_jk + 1].eval2(rth_jk, rsq_jk, value_rjk); + basis_jk[2] = bsplines_jk[iknot_jk + 2].eval1(rth_jk, rsq_jk, value_rjk); + basis_jk[3] = bsplines_jk[iknot_jk + 3].eval0(rth_jk, rsq_jk, value_rjk); + + ret_val[0] = 0; + ret_val[1] = 0; + ret_val[2] = 0; + ret_val[3] = 0; + + for (int i = 0; i < 4; i++) { + const double basis_iji = basis_ij[i]; // prevent repeated access of same memory location + for (int j = 0; j < 4; j++) { + const double factor = basis_iji * basis_ik[j]; // prevent repeated access of same memory location + const double* slice = &coeff_matrix[i + iknot_ij][j + iknot_ik][iknot_jk]; // declare a contigues 1D slice of memory + double tmp[4]; // declare tmp array that holds the 4 tmp values so the can be computed simultaniously in 4 separate registeres. + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + ret_val[0] += factor * sum; // use 1 fused multiply-add (FMA) + } + } + + // Calculate forces + + double dnbasis_ij[4]; + dnbasis_ij[0] = dnbsplines_ij[iknot_ij].eval2(rsq_ij, value_rij); + dnbasis_ij[1] = dnbsplines_ij[iknot_ij + 1].eval1(rsq_ij, value_rij); + dnbasis_ij[2] = dnbsplines_ij[iknot_ij + 2].eval0(rsq_ij, value_rij); + dnbasis_ij[3] = 0; + + double dnbasis_ik[4]; + dnbasis_ik[0] = dnbsplines_ik[iknot_ik].eval2(rsq_ik, value_rik); + dnbasis_ik[1] = dnbsplines_ik[iknot_ik + 1].eval1(rsq_ik, value_rik); + dnbasis_ik[2] = dnbsplines_ik[iknot_ik + 2].eval0(rsq_ik, value_rik); + dnbasis_ik[3] = 0; + + double dnbasis_jk[4]; + dnbasis_jk[0] = dnbsplines_jk[iknot_jk].eval2(rsq_jk, value_rjk); + dnbasis_jk[1] = dnbsplines_jk[iknot_jk + 1].eval1(rsq_jk, value_rjk); + dnbasis_jk[2] = dnbsplines_jk[iknot_jk + 2].eval0(rsq_jk, value_rjk); + dnbasis_jk[3] = 0; + + for (int i = 0; i < 3; i++) { + const double dnbasis_iji = dnbasis_ij[i]; + for (int j = 0; j < 4; j++) { + const double factor = dnbasis_iji * basis_ik[j]; + const double* slice = &dncoeff_matrix_ij[iknot_ij + i][iknot_ik + j][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + ret_val[1] += factor * sum; + } + } + + for (int i = 0; i < 4; i++) { + const double basis_iji = basis_ij[i]; + for (int j = 0; j < 3; j++) { + const double factor = basis_iji * dnbasis_ik[j]; + const double* slice = &dncoeff_matrix_ik[iknot_ij + i][iknot_ik + j][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + ret_val[2] += factor * sum; + } + } + + for (int i = 0; i < 4; i++) { + const double basis_iji = basis_ij[i]; + for (int j = 0; j < 4; j++) { + const double factor = basis_iji * basis_ik[j]; + const double* slice = &dncoeff_matrix_jk[iknot_ij + i][iknot_ik + j][iknot_jk]; + double tmp[3]; + tmp[0] = slice[0] * dnbasis_jk[0]; + tmp[1] = slice[1] * dnbasis_jk[1]; + tmp[2] = slice[2] * dnbasis_jk[2]; + double sum = tmp[0] + tmp[1] + tmp[2]; + ret_val[3] += factor * sum; + } + } + + return ret_val; +} + +// Find starting knot for spline evaluation + +int uf3_triplet_bspline::starting_knot(const std::vector knot_vect, int knot_vect_size, + double r) +{ + if (knot_vect.front() <= r && r < knot_vect.back()) { + for (int i = 3; i < knot_vect_size - 1; i++) { + if (knot_vect[i] <= r && r < knot_vect[i + 1]) return i; + } + } + + return 0; +} + +int uf3_triplet_bspline::get_starting_index_uniform(const std::vector knot_vect, int knot_vect_size, + double r, double knot_spacing) +{ + return 3+(int)((r-knot_vect[0])/knot_spacing); +} + +int uf3_triplet_bspline::get_starting_index_nonuniform(const std::vector knot_vect, int knot_vect_size, + double r, double knot_spacing) +{ + if (knot_vect.front() <= r && r < knot_vect.back()) { + //Determine the interval for value_rij + for (int i = 3; i < knot_vect_size - 1; ++i) { + if (knot_vect[i] <= r && r < knot_vect[i + 1]) { + return i; + } + } + } +} + +double uf3_triplet_bspline::memory_usage() +{ + double bytes = 0; + + bytes += (double) 3*sizeof(int); //knot_vect_size_ij, + //knot_vect_size_ik, + //knot_vect_size_jk; + + for (int i=0; i + +#ifndef UF3_TRIPLET_BSPLINE_H +#define UF3_TRIPLET_BSPLINE_H + +namespace LAMMPS_NS { +class uf3_triplet_bspline { + private: + LAMMPS *lmp; + int knot_vect_size_ij, knot_vect_size_ik, knot_vect_size_jk; + std::vector>> coeff_matrix, dncoeff_matrix_ij, dncoeff_matrix_ik, + dncoeff_matrix_jk; + std::vector> knot_matrix; + std::vector bsplines_ij, bsplines_ik, bsplines_jk; + std::vector dnbsplines_ij, dnbsplines_ik, dnbsplines_jk; + int get_starting_index_uniform(const std::vector, int, double, double); + int get_starting_index_nonuniform(const std::vector, int, double, double); + int (uf3_triplet_bspline::*get_starting_index)(const std::vector, int, double, double); + //double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; + //double _alignvar(, 8) ret_val[4]; // Force memory alignment on 8 byte boundaries + double ret_val[4]; + + int starting_knot(const std::vector, int, double); + + public: + //Dummy Constructor + uf3_triplet_bspline(); + uf3_triplet_bspline(LAMMPS *ulmp, const std::vector> &uknot_matrix, + const std::vector>> &ucoeff_matrix, + const int &uknot_spacing_type); + ~uf3_triplet_bspline(); + int knot_spacing_type; + double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; + double *eval(double value_rij, double value_rik, double value_rjk); + + double memory_usage(); +}; +} // namespace LAMMPS_NS +#endif From 53c6959e52a34fb882954ab2d46a384a6f077db3 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:08:07 -0400 Subject: [PATCH 012/258] Added src files for uf3/kk --- src/KOKKOS/pair_uf3_kokkos.cpp | 1722 ++++++++++++++++++++++++++++++++ src/KOKKOS/pair_uf3_kokkos.h | 199 ++++ 2 files changed, 1921 insertions(+) create mode 100644 src/KOKKOS/pair_uf3_kokkos.cpp create mode 100644 src/KOKKOS/pair_uf3_kokkos.h diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp new file mode 100644 index 0000000000..dbcdd22e3d --- /dev/null +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -0,0 +1,1722 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing authors: Ajinkya Hire (U of Florida), + * Hendrik Kraß (U of Constance), + * Richard Hennig (U of Florida) + * ---------------------------------------------------------------------- */ + +#include "pair_uf3_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "kokkos_type.h" +#include "math_const.h" +#include "memory.h" +#include "memory_kokkos.h" +#include "neigh_list_kokkos.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair_kokkos.h" +#include "text_file_reader.h" +#include +#include +#include + +#include + +using namespace LAMMPS_NS; +using namespace MathConst; + +template PairUF3Kokkos::PairUF3Kokkos(LAMMPS *lmp) : PairUF3(lmp) +{ + respa_enable = 0; + + //kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +template PairUF3Kokkos::~PairUF3Kokkos() +{ + if (!copymode) { + memoryKK->destroy_kokkos(k_eatom, eatom); //destory eatom from host, set it to nullptr + //Also set k_eatom to empty View + memoryKK->destroy_kokkos(k_vatom, vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + destroy_3d(k_cut_3b,cut_3b); + destroy_4d(k_min_cut_3b,min_cut_3b); + eatom = NULL; + vatom = NULL; + cvatom = NULL; + } +} + +template +template +void PairUF3Kokkos::destroy_3d(TYPE data, typename TYPE::value_type*** &array) +{ + if (array == nullptr) return; + data = TYPE(); + memory->sfree(array); + array = nullptr; +} + +template +template +void PairUF3Kokkos::destroy_4d(TYPE data, typename TYPE::value_type**** &array) +{ + if (array == nullptr) return; + data = TYPE(); + memory->sfree(array); + array = nullptr; +} + +/* ---------------------------------------------------------------------- + * global settings + * ---------------------------------------------------------------------- */ + +template void PairUF3Kokkos::settings(int narg, char **arg) +{ + PairUF3::settings(narg, arg); + //1. Determines whether the simulation is 2-body or 2 and 3-body + //2. Set nbody_flag, num_of_elements, pot_3b +} + +/* ---------------------------------------------------------------------- + * set coeffs for one or more type pairs + * ---------------------------------------------------------------------- */ +template void PairUF3Kokkos::coeff(int narg, char **arg) +{ + PairUF3::coeff(narg,arg); + //Also calls allocate internally + //Grows arrays to the right dimensions --> setflag, cutsq, cut, knot_spacing_type_2b, + //n2b_knot, n2b_coeff, UFBS2b, n2b_knot[i], n2b_coeff[i], UFBS2b[i], setflag_3b, + //cut_3b, cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, + //UFBS3b, neighshort + // + //Also reads the pot_files_internally + + +/* copy_2d(d_cutsq, cutsq, num_of_elements + 1, num_of_elements + 1); //copy cutsq from + //host to device memory + if (pot_3b) { + copy_3d(d_cut_3b, cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + copy_2d(d_cut_3b_list, cut_3b_list, num_of_elements + 1, num_of_elements + 1); + } else { + //why are we allocating space to d_cut_3b, d_cut_3b_list if the pot is 2-body only? + Kokkos::realloc(d_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); + } + //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, + //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, + //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, + //neighshort + + //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) + //for it + create_2b_coefficients(); + if (pot_3b) create_3b_coefficients();*/ +} + +template +void PairUF3Kokkos::allocate() +{ + if (!allocated) PairUF3::allocate(); + int n = atom->ntypes; + memory->destroy(cutsq); //Why are we destroying cutsq? cutsq is allocated when + //PairUF3::coeff or PairUF3::allocate is called; in the next step when k_cutsq + //is created cut_3b is set to point to the host array of k_cutsq + //memory->destroy(cut_3b); + + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); //assignment; get the device + //view of k_cutsq and assign it to d_cutsq; in the header file we just + //decleared d_cutsq's type + memoryKK->create_kokkos(k_cut_3b,n+1,n+1,n+1,"threebody:cut"); + memoryKK->create_kokkos(k_min_cut_3b,n+1,n+1,n+1,3,"threebody:cut"); + d_cut_3b = k_cut_3b.template view(); + d_min_cut_3b = k_min_cut_3b.template view(); +} + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template void PairUF3Kokkos::init_style() +{ + + PairUF3::init_style(); + + neighflag = lmp->kokkos->neighflag; + + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same::value && + !std::is_same::value); + request->set_kokkos_device(std::is_same::value); + + request->enable_full(); + request->enable_ghost(); +} + +/* ---------------------------------------------------------------------- + init list sets the pointer to full neighbour list requested in previous function +------------------------------------------------------------------------- */ + +template +void PairUF3Kokkos::init_list(int /*id*/, class NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ +template double PairUF3Kokkos::init_one(int i, int j) +{ + double cutone = PairUF3::init_one(i, j); + + if (!coefficients_created) create_coefficients(); + + k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; //Update the k_cutsq's + //host memory + k_cutsq.template modify(); //Record that k_cutsq's host memory has + //been modified + + return cutone; +} + +template void PairUF3Kokkos::create_coefficients() +{ + coefficients_created = 1; + + /*for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + //Check for knot_spacing type + //Currently only uniform is supported + if (UFBS2b[i][j].knot_spacing_type != 0) + error->all(FLERR,"UF3Kokkos: Currently only uniform knot-spacing is suupoted"); + } + }*/ + + if (pot_3b){ + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + /*if (UFBS3b[i][j][k].knot_spacing_type != 0) + error->all(FLERR,"UF3Kokkos: Currently only uniform knot-spacing is suupoted");*/ + k_cut_3b.h_view(i,j,k) = cut_3b[i][j][k]; + + // Notice the order of min_cut_3b[i][j][k] + //In min_cut_3b[i][j][k], + //min_cut_3b[i][j][k][0] is the knot_vector along jk, + //min_cut_3b[i][j][k][1] is the knot_vector along ik, + //min_cut_3b[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + k_min_cut_3b.h_view(i,j,k,0) = min_cut_3b[i][j][k][0]; + k_min_cut_3b.h_view(i,j,k,1) = min_cut_3b[i][j][k][1]; + k_min_cut_3b.h_view(i,j,k,2) = min_cut_3b[i][j][k][2]; + //k_cut_3b.h_view(i,k,j) = cut_3b[i][k][j]; + } + } + } + k_cut_3b.template modify(); + k_min_cut_3b.template modify(); + } + //copy_2d(d_cutsq, cutsq, num_of_elements + 1, num_of_elements + 1); //copy cutsq from + //host to device memory + /*if (pot_3b) { + copy_3d(d_cut_3b, cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + copy_2d(d_cut_3b_list, cut_3b_list, num_of_elements + 1, num_of_elements + 1); + } else { + //why are we allocating space to d_cut_3b, d_cut_3b_list if the pot is 2-body only? + Kokkos::realloc(d_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); + }*/ + //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, + //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, + //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, + //neighshort + + //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) + //for it + create_2b_coefficients(); + if (pot_3b) create_3b_coefficients(); + +} + +template void PairUF3Kokkos::create_2b_coefficients() +{ + + // Setup interaction pair map + //TODO: Instead of using map2b and map3b use simple indexing + Kokkos::realloc(map2b, num_of_elements + 1, num_of_elements + 1); + auto map2b_view = Kokkos::create_mirror(map2b); + + int interaction_count = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + map2b_view(i, j) = interaction_count; + map2b_view(j, i) = interaction_count++; + } + } + Kokkos::deep_copy(map2b, map2b_view); + + // Count max knots for array size + + int max_knots = 0; + for (int i = 1; i < n2b_knot.size(); i++) + for (int j = i; j < n2b_knot[i].size(); j++) max_knots = max(max_knots, n2b_knot[i][j].size()); + + // Copy coefficients to view + + Kokkos::realloc(d_coefficients_2b, interaction_count, max_knots - 4); + auto d_coefficients_2b_view = Kokkos::create_mirror(d_coefficients_2b); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int k = 0; k < n2b_coeff[i][j].size(); k++) { + d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff[i][j][k]; + } + } + } + Kokkos::deep_copy(d_coefficients_2b, d_coefficients_2b_view); + + // Copy knots from array to view + + Kokkos::realloc(d_n2b_knot, interaction_count, max_knots); + Kokkos::realloc(d_n2b_knot_spacings, interaction_count); + auto d_n2b_knot_view = Kokkos::create_mirror(d_n2b_knot); + auto d_n2b_knot_spacings_view = Kokkos::create_mirror(d_n2b_knot_spacings); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int k = 0; k < n2b_knot[i][j].size(); k++) { + d_n2b_knot_view(map2b_view(i, j), k) = n2b_knot[i][j][k]; + } + d_n2b_knot_spacings_view(map2b_view(i, j)) = UFBS2b[i][j].knot_spacing; + } + } + + Kokkos::deep_copy(d_n2b_knot, d_n2b_knot_view); + Kokkos::deep_copy(d_n2b_knot_spacings, d_n2b_knot_spacings_view); + // Set spline constants + + Kokkos::realloc(constants_2b, interaction_count, max_knots - 4); + auto constants_2b_view = Kokkos::create_mirror(constants_2b); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int l = 0; l < n2b_knot[i][j].size() - 4; l++) { + auto c = get_constants(&n2b_knot[i][j][l], n2b_coeff[i][j][l]); + for (int k = 0; k < 16; k++) + constants_2b_view(map2b_view(i, j), l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 + : c[k]; + } + } + } + Kokkos::deep_copy(constants_2b, constants_2b_view); + + Kokkos::realloc(dnconstants_2b, interaction_count, max_knots - 5); + auto dnconstants_2b_view = Kokkos::create_mirror(dnconstants_2b); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + for (int l = 0; l < n2b_knot[i][j].size() - 5; l++) { + double dntemp4 = 3 / (n2b_knot[i][j][l + 4] - n2b_knot[i][j][l + 1]); + double coeff = (n2b_coeff[i][j][l + 1] - n2b_coeff[i][j][l]) * dntemp4; + auto c = get_dnconstants(&n2b_knot[i][j][l + 1], coeff); + for (int k = 0; k < 9; k++) + dnconstants_2b_view(map2b_view(i, j), l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + } + } + Kokkos::deep_copy(dnconstants_2b, dnconstants_2b_view); +} + +template void PairUF3Kokkos::create_3b_coefficients() +{ + // Init interaction map for 3B + + Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); + auto map3b_view = Kokkos::create_mirror(map3b); + + int interaction_count = 0; + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + map3b_view(i, j, k) = interaction_count; + interaction_count++; + // map3b_view(i, k, j) = interaction_count++; + } + } + } + Kokkos::deep_copy(map3b, map3b_view); + + // Count max knots for view + + int max_knots = 0; + //In n3b_knot_matrix[i][j][k], + //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + + for (int i = 1; i < n3b_knot_matrix.size(); i++) + for (int j = 1; j < n3b_knot_matrix[i].size(); j++) + for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) + max_knots = + max(max_knots, + max(n3b_knot_matrix[i][j][k][0].size(), + max(n3b_knot_matrix[i][j][k][1].size(), n3b_knot_matrix[i][j][k][2].size()))); + + // Init knot matrix view + + Kokkos::realloc(d_n3b_knot_matrix, interaction_count, 3, max_knots); + Kokkos::realloc(d_n3b_knot_matrix_spacings, interaction_count, 3); + auto d_n3b_knot_matrix_view = Kokkos::create_mirror(d_n3b_knot_matrix); + auto d_n3b_knot_matrix_spacings_view = Kokkos::create_mirror(d_n3b_knot_matrix_spacings); + + for (int i = 1; i < n3b_knot_matrix.size(); i++) + for (int j = 1; j < n3b_knot_matrix[i].size(); j++) + for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) { + for (int m = 0; m < n3b_knot_matrix[i][j][k][0].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = n3b_knot_matrix[i][j][k][0][m]; + for (int m = 0; m < n3b_knot_matrix[i][j][k][1].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = n3b_knot_matrix[i][j][k][1][m]; + for (int m = 0; m < n3b_knot_matrix[i][j][k][2].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = n3b_knot_matrix[i][j][k][2][m]; + + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = UFBS3b[i][j][k].knot_spacing_ij; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = UFBS3b[i][j][k].knot_spacing_ik; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = UFBS3b[i][j][k].knot_spacing_jk; + } + Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view); + Kokkos::deep_copy(d_n3b_knot_matrix_spacings, d_n3b_knot_matrix_spacings_view); + + // Set knots spacings + + Kokkos::realloc(d_n3b_knot_spacings, interaction_count, 3); + auto d_n3b_knot_spacings_view = Kokkos::create_mirror(d_n3b_knot_spacings); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { + d_n3b_knot_spacings_view(map3b_view(i, j, k), 0) = + 1 / (n3b_knot_matrix[i][j][k][0][5] - n3b_knot_matrix[i][j][k][0][4]); + d_n3b_knot_spacings_view(map3b_view(i, j, k), 1) = + 1 / (n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); + d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) = + 1 / (n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); + } + } + } + Kokkos::deep_copy(d_n3b_knot_spacings, d_n3b_knot_spacings_view); + + // Copy coefficients + + Kokkos::realloc(d_coefficients_3b, interaction_count, max_knots - 4, max_knots - 4, + max_knots - 4); + auto d_coefficients_3b_view = Kokkos::create_mirror(d_coefficients_3b); + + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); + for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { + for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix[key][i][j].size() - 1; k++) { + d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = n3b_coeff_matrix[key][i][j][k]; + } + } + } + } + } + } + Kokkos::deep_copy(d_coefficients_3b, d_coefficients_3b_view); + // + // Create derivative coefficients + + // TODO: Shrink size + Kokkos::realloc(d_dncoefficients_3b, interaction_count, 3, max_knots - 4, max_knots - 4, + max_knots - 4); + auto d_dncoefficients_3b_view = Kokkos::create_mirror(d_dncoefficients_3b); + + //Notice the order for d_dncoefficients_3b_view(map3b_view(n, m, o), X, i, j, k) + //d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) --> coeff for rjk + //d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) --> coeff for rik + //d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) --> coeff for rij + // + //This is because- + //In n3b_knot_matrix[i][j][k], + //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); + for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { + for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix[key][i][j].size() - 1; k++) { + F_FLOAT dntemp4 = + 3 / (n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); + d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) = + (n3b_coeff_matrix[key][i][j][k + 1] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + } + } + } + + for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < n3b_coeff_matrix[key][i].size() - 1; j++) { + F_FLOAT dntemp4 = + 3 / (n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); + std::vector dncoeff_vect; + for (int k = 0; k < n3b_coeff_matrix[key][i][j].size(); k++) { + d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) = + (n3b_coeff_matrix[key][i][j + 1][k] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + } + } + } + + for (int i = 0; i < n3b_coeff_matrix[key].size() - 1; i++) { + F_FLOAT dntemp4 = + 3 / (n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); + for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix[key][i][j].size(); k++) { + d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) = + (n3b_coeff_matrix[key][i + 1][j][k] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + } + } + } + } + } + } + Kokkos::deep_copy(d_dncoefficients_3b, d_dncoefficients_3b_view); + + // Set spline constants + + Kokkos::realloc(constants_3b, interaction_count, 3, max_knots - 4); + auto constants_3b_view = Kokkos::create_mirror(constants_3b); + + //In n3b_knot_matrix[i][j][k], + //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + for (int l = 0; l < n3b_knot_matrix[n][m][o][2].size() - 4; l++) { + auto c = get_constants(&n3b_knot_matrix[n][m][o][2][l], 1); + for (int k = 0; k < 16; k++) + constants_3b_view(map3b_view(n, m, o), 0, l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 0; l < n3b_knot_matrix[n][m][o][1].size() - 4; l++) { + auto c = get_constants(&n3b_knot_matrix[n][m][o][1][l], 1); + for (int k = 0; k < 16; k++) + constants_3b_view(map3b_view(n, m, o), 1, l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 0; l < n3b_knot_matrix[n][m][o][0].size() - 4; l++) { + auto c = get_constants(&n3b_knot_matrix[n][m][o][0][l], 1); + for (int k = 0; k < 16; k++) + constants_3b_view(map3b_view(n, m, o), 2, l, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + } + } + } + Kokkos::deep_copy(constants_3b, constants_3b_view); + + Kokkos::realloc(dnconstants_3b, interaction_count, 3, max_knots - 6); + auto dnconstants_3b_view = Kokkos::create_mirror(dnconstants_3b); + + for (int n = 1; n < num_of_elements + 1; n++) { + for (int m = 1; m < num_of_elements + 1; m++) { + for (int o = 1; o < num_of_elements + 1; o++) { + for (int l = 1; l < n3b_knot_matrix[n][m][o][2].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][2][l], 1); + for (int k = 0; k < 9; k++) + dnconstants_3b_view(map3b_view(n, m, o), 0, l - 1, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 1; l < n3b_knot_matrix[n][m][o][1].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][1][l], 1); + for (int k = 0; k < 9; k++) + dnconstants_3b_view(map3b_view(n, m, o), 1, l - 1, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + for (int l = 1; l < n3b_knot_matrix[n][m][o][0].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][0][l], 1); + for (int k = 0; k < 9; k++) + dnconstants_3b_view(map3b_view(n, m, o), 2, l - 1, k) = + (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; + } + } + } + } + Kokkos::deep_copy(dnconstants_3b, dnconstants_3b_view); +} + +template +template +KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::twobody(const int itype, const int jtype, + const F_FLOAT r, F_FLOAT &evdwl, + F_FLOAT &fpair) const +{ + + // Find knot starting position + int interaction_id = map2b(itype, jtype); + int start_index = 3; + while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++; + //int start_index = 3+(int)((r-d_n2b_knot(interaction_id,0))/d_n2b_knot_spacings(interaction_id)); + + F_FLOAT r_values[4]; + r_values[0] = 1; + r_values[1] = r; + r_values[2] = r_values[1] * r_values[1]; + + if (EVFLAG) { + r_values[3] = r_values[2] * r_values[1]; + // Calculate energy + evdwl = constants_2b(interaction_id, start_index, 0); + evdwl += r_values[1] * constants_2b(interaction_id, start_index, 1); + evdwl += r_values[2] * constants_2b(interaction_id, start_index, 2); + evdwl += r_values[3] * constants_2b(interaction_id, start_index, 3); + evdwl += constants_2b(interaction_id, start_index - 1, 4); + evdwl += r_values[1] * constants_2b(interaction_id, start_index - 1, 5); + evdwl += r_values[2] * constants_2b(interaction_id, start_index - 1, 6); + evdwl += r_values[3] * constants_2b(interaction_id, start_index - 1, 7); + evdwl += constants_2b(interaction_id, start_index - 2, 8); + evdwl += r_values[1] * constants_2b(interaction_id, start_index - 2, 9); + evdwl += r_values[2] * constants_2b(interaction_id, start_index - 2, 10); + evdwl += r_values[3] * constants_2b(interaction_id, start_index - 2, 11); + evdwl += constants_2b(interaction_id, start_index - 3, 12); + evdwl += r_values[1] * constants_2b(interaction_id, start_index - 3, 13); + evdwl += r_values[2] * constants_2b(interaction_id, start_index - 3, 14); + evdwl += r_values[3] * constants_2b(interaction_id, start_index - 3, 15); + } + + // Calculate force + fpair = dnconstants_2b(interaction_id, start_index - 1, 0); + fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1); + fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2); + fpair += dnconstants_2b(interaction_id, start_index - 2, 3); + fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4); + fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5); + fpair += dnconstants_2b(interaction_id, start_index - 3, 6); + fpair += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7); + fpair += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8); +} + +template +template +KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::threebody( + const int itype, const int jtype, const int ktype, const F_FLOAT value_rij, + const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl, F_FLOAT (&fforce)[3]) const +{ + evdwl = 0; + fforce[0] = 0; + fforce[1] = 0; + fforce[2] = 0; + + F_FLOAT evals[3][4]; + F_FLOAT dnevals[3][4]; + int start_indices[3]; + F_FLOAT r[3] = {value_rij, value_rik, value_rjk}; + int interaction_id = map3b(itype, jtype, ktype); + + auto coefficients = + Kokkos::subview(d_coefficients_3b, interaction_id, Kokkos::ALL, Kokkos::ALL, Kokkos::ALL); + auto dncoefficients = Kokkos::subview(d_dncoefficients_3b, interaction_id, Kokkos::ALL, + Kokkos::ALL, Kokkos::ALL, Kokkos::ALL); + //Notice the 2-d in d_n3b_knot_matrix + // + //In d_n3b_knot_matrix[i][j][k], + //d_n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, + //d_n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, + //d_n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, + // + //and r[0] = rij, r[1] = rik and r[2] = rjk + //see n3b_knot_matrix and pair_uf3.cpp for more details + for (int d = 0; d < 3; d++) { + start_indices[d] = 3; + while (r[d] > d_n3b_knot_matrix(interaction_id, 2-d, start_indices[d] + 1)) start_indices[d]++; + //start_indices[d] = 3+(int)((r[d]-d_n3b_knot_matrix(interaction_id, 2-d, 0))/d_n3b_knot_matrix_spacings(interaction_id, 2-d)); + + F_FLOAT r_values[4]; + r_values[0] = 1; + r_values[1] = r[d]; + r_values[2] = r_values[1] * r_values[1]; + + r_values[3] = r_values[2] * r_values[1]; + + // Calculate energy + evals[d][0] = constants_3b(interaction_id, d, start_indices[d], 0); + evals[d][0] += r_values[1] * constants_3b(interaction_id, d, start_indices[d], 1); + evals[d][0] += r_values[2] * constants_3b(interaction_id, d, start_indices[d], 2); + evals[d][0] += r_values[3] * constants_3b(interaction_id, d, start_indices[d], 3); + evals[d][1] = constants_3b(interaction_id, d, start_indices[d] - 1, 4); + evals[d][1] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 1, 5); + evals[d][1] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 1, 6); + evals[d][1] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 1, 7); + evals[d][2] = constants_3b(interaction_id, d, start_indices[d] - 2, 8); + evals[d][2] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 2, 9); + evals[d][2] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 2, 10); + evals[d][2] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 2, 11); + evals[d][3] = constants_3b(interaction_id, d, start_indices[d] - 3, 12); + evals[d][3] += r_values[1] * constants_3b(interaction_id, d, start_indices[d] - 3, 13); + evals[d][3] += r_values[2] * constants_3b(interaction_id, d, start_indices[d] - 3, 14); + evals[d][3] += r_values[3] * constants_3b(interaction_id, d, start_indices[d] - 3, 15); + + dnevals[d][0] = dnconstants_3b(interaction_id, d, start_indices[d] - 1, 0); + dnevals[d][0] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 1); + dnevals[d][0] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 1, 2); + dnevals[d][1] = dnconstants_3b(interaction_id, d, start_indices[d] - 2, 3); + dnevals[d][1] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 4); + dnevals[d][1] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 2, 5); + dnevals[d][2] = dnconstants_3b(interaction_id, d, start_indices[d] - 3, 6); + dnevals[d][2] += r_values[1] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 7); + dnevals[d][2] += r_values[2] * dnconstants_3b(interaction_id, d, start_indices[d] - 3, 8); + dnevals[d][3] = 0; + } + + if (EVFLAG) { + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 4; j++) { + for (int k = 0; k < 4; k++) { + evdwl += coefficients(start_indices[0] - i, start_indices[1] - j, start_indices[2] - k) * + evals[0][i] * evals[1][j] * evals[2][k]; + } + } + } + } + + for (int i = 0; i < 3; i++) { + for (int j = 0; j < 4; j++) { + for (int k = 0; k < 4; k++) { + fforce[0] += dncoefficients(0, start_indices[0] - 3 + i, start_indices[1] - 3 + j, + start_indices[2] - 3 + k) * + dnevals[0][2 - i] * evals[1][3 - j] * evals[2][3 - k]; + } + } + } + + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 3; j++) { + for (int k = 0; k < 4; k++) { + fforce[1] += dncoefficients(1, start_indices[0] - 3 + i, start_indices[1] - 3 + j, + start_indices[2] - 3 + k) * + evals[0][3 - i] * dnevals[1][2 - j] * evals[2][3 - k]; + } + } + } + + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 4; j++) { + for (int k = 0; k < 3; k++) { + fforce[2] += dncoefficients(2, start_indices[0] - 3 + i, start_indices[1] - 3 + j, + start_indices[2] - 3 + k) * + evals[0][3 - i] * evals[1][3 - j] * dnevals[2][2 - k]; + } + } + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +/*template void PairUF3Kokkos::init_style() +{ + + PairUF3::init_style(); + + neighflag = lmp->kokkos->neighflag; + + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same::value && + !std::is_same::value); + request->set_kokkos_device(std::is_same::value); + + request->enable_full(); + // request->enable_ghost(); +}*/ + +/* ---------------------------------------------------------------------- + init list sets the pointer to full neighbour list requested in previous function +------------------------------------------------------------------------- */ + +//template +//void PairUF3Kokkos::init_list(int /*id*/, class NeighList *ptr) +//{ +// list = ptr; +//} + +template void PairUF3Kokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag, vflag, 0); + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom, eatom); + memoryKK->create_kokkos(k_eatom, eatom, maxeatom, "pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom, vatom); + memoryKK->create_kokkos(k_vatom, vatom, maxvatom, "pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space, datamask_read); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.template view(); + f = atomKK->k_f.template view(); + tag = atomKK->k_tag.template view(); + type = atomKK->k_type.template view(); + nlocal = atom->nlocal; + newton_pair = force->newton_pair; + nall = atom->nlocal + atom->nghost; + k_cutsq.template sync(); //Sync the device memory of k_cutsq with + //the array from the host memory; this updates d_cutsq also + k_cut_3b.template sync(); + k_min_cut_3b.template sync(); + + inum = list->inum; + const int ignum = inum + list->gnum; + NeighListKokkos *k_list = static_cast *>(list); + d_ilist = k_list->d_ilist; + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + + copymode = 1; + + escatter = ScatterEType(d_eatom); + fscatter = ScatterFType(f); + vscatter = ScatterVType(d_vatom); + //cvscatter = ScatterCVType(d_cvatom); + + EV_FLOAT ev; + EV_FLOAT ev_all; + + // build short neighbor list + + int max_neighs = d_neighbors.extent(1); + + if (((int)d_neighbors_short.extent(1) != max_neighs) || + ((int)d_neighbors_short.extent(0) != ignum)) { + d_neighbors_short = Kokkos::View("UF3::neighbors_short", ignum, max_neighs); + } + if (d_numneigh_short.extent(0) != ignum) + d_numneigh_short = Kokkos::View("UF3::numneighs_short", ignum); + Kokkos::parallel_for( + Kokkos::RangePolicy(0, ignum), *this); + + // loop over neighbor list of my atoms + + if (evflag){ + Kokkos::parallel_reduce( + Kokkos::RangePolicy>(0, inum), *this, ev); + } + else{ + Kokkos::parallel_for( + Kokkos::RangePolicy>(0, inum), *this); + } + ev_all += ev; + + Kokkos::Experimental::contribute(d_eatom, escatter); + Kokkos::Experimental::contribute(d_vatom, vscatter); + //Kokkos::Experimental::contribute(d_cvatom, cvscatter); + Kokkos::Experimental::contribute(f, fscatter); + + if (eflag_global) eng_vdwl += ev_all.evdwl; + if (vflag_global) { + virial[0] += ev_all.v[0]; + virial[1] += ev_all.v[1]; + virial[2] += ev_all.v[2]; + virial[3] += ev_all.v[3]; + virial[4] += ev_all.v[4]; + virial[5] += ev_all.v[5]; + } + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + if (cvflag_atom) { + //k_cvatom.template modify(); + //k_cvatom.template sync(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + copymode = 0; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::operator()(TagPairUF3ComputeShortNeigh, + const int &ii) const +{ + const int i = d_ilist[ii]; + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + + const int jnum = d_numneigh[i]; + int inside = 0; + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i, jj); + j &= NEIGHMASK; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx * delx + dely * dely + delz * delz; + + const int itype = type[i]; + const int jtype = type[j]; + + if (rsq <= d_cutsq(itype, jtype)) { + d_neighbors_short(i, inside) = j; + inside++; + } + } + d_numneigh_short(i) = inside; +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, const int &ii, + EV_FLOAT &ev) const +{ + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = vscatter.access(); + auto a_f = fscatter.access(); + auto a_cvatom = cvscatter.access(); + + F_FLOAT del_rji[3], del_rki[3], del_rkj[3], triangle_eval[3]; + F_FLOAT fij[3], fik[3], fjk[3]; + F_FLOAT fji[3], fki[3], fkj[3]; + F_FLOAT Fj[3], Fk[3]; + F_FLOAT evdwl = 0, evdwl3 = 0; + F_FLOAT fpair = 0; + + const int i = d_ilist[ii]; + + const tagint itag = tag[i]; + const int itype = type[i]; + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + + // two-body interactions + + const int jnum = d_numneigh_short[i]; + + F_FLOAT fxtmpi = 0.0; + F_FLOAT fytmpi = 0.0; + F_FLOAT fztmpi = 0.0; + + for (int jj = 0; jj < jnum; jj++) { + int j = d_neighbors_short(i, jj); + j &= NEIGHMASK; + const tagint jtag = tag[j]; + + const int jtype = type[j]; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx * delx + dely * dely + delz * delz; + + if (rsq >= d_cutsq(itype, jtype)) continue; + + const F_FLOAT rij = sqrt(rsq); + this->template twobody(itype, jtype, rij, evdwl, fpair); + + fpair = -fpair / rij; + + fxtmpi += delx * fpair; + fytmpi += dely * fpair; + fztmpi += delz * fpair; + a_f(j, 0) -= delx * fpair; + a_f(j, 1) -= dely * fpair; + a_f(j, 2) -= delz * fpair; + + if (EVFLAG) { + if (eflag) ev.evdwl += evdwl; + if (vflag_either || eflag_atom) + this->template ev_tally(ev, i, j, evdwl, fpair, delx, dely, delz); + } + } + + // 3-body interaction + // jth atom + const int jnumm1 = jnum - 1; + for (int jj = 0; jj < jnumm1; jj++) { + int j = d_neighbors_short(i, jj); + j &= NEIGHMASK; + const int jtype = type[j]; + del_rji[0] = x(j, 0) - xtmp; + del_rji[1] = x(j, 1) - ytmp; + del_rji[2] = x(j, 2) - ztmp; + F_FLOAT rij = sqrt(del_rji[0] * del_rji[0] + del_rji[1] * del_rji[1] + del_rji[2] * del_rji[2]); + + F_FLOAT fxtmpj = 0.0; + F_FLOAT fytmpj = 0.0; + F_FLOAT fztmpj = 0.0; + + for (int kk = jj + 1; kk < jnum; kk++) { + int k = d_neighbors_short(i, kk); + k &= NEIGHMASK; + const int ktype = type[k]; + + // Notice the order of d_min_cut_3b[i][j][k] + //In d_min_cut_3b[i][j][k], + //d_min_cut_3b[i][j][k][0] is the knot_vector along jk, + //d_min_cut_3b[i][j][k][1] is the knot_vector along ik, + //d_min_cut_3b[i][j][k][2] is the knot_vector along ij, + //see pair_uf3.cpp for more details + if (rij < d_min_cut_3b(itype, jtype, ktype, 2)) continue; + if (rij > d_cut_3b(itype, jtype, ktype)) continue; + + del_rki[0] = x(k, 0) - xtmp; + del_rki[1] = x(k, 1) - ytmp; + del_rki[2] = x(k, 2) - ztmp; + F_FLOAT rik = + sqrt(del_rki[0] * del_rki[0] + del_rki[1] * del_rki[1] + del_rki[2] * del_rki[2]); + + if (rik < d_min_cut_3b(itype, jtype, ktype, 1)) continue; + if (rik > d_cut_3b(itype, ktype, jtype)) continue; + + del_rkj[0] = x(k, 0) - x(j, 0); + del_rkj[1] = x(k, 1) - x(j, 1); + del_rkj[2] = x(k, 2) - x(j, 2); + F_FLOAT rjk = + sqrt(del_rkj[0] * del_rkj[0] + del_rkj[1] * del_rkj[1] + del_rkj[2] * del_rkj[2]); + if (rjk < d_min_cut_3b(itype, jtype, ktype, 0)) continue; + this->template threebody(itype, jtype, ktype, rij, rik, rjk, evdwl3, triangle_eval); + + fij[0] = *(triangle_eval + 0) * (del_rji[0] / rij); + fji[0] = -fij[0]; + fik[0] = *(triangle_eval + 1) * (del_rki[0] / rik); + fki[0] = -fik[0]; + fjk[0] = *(triangle_eval + 2) * (del_rkj[0] / rjk); + fkj[0] = -fjk[0]; + + fij[1] = *(triangle_eval + 0) * (del_rji[1] / rij); + fji[1] = -fij[1]; + fik[1] = *(triangle_eval + 1) * (del_rki[1] / rik); + fki[1] = -fik[1]; + fjk[1] = *(triangle_eval + 2) * (del_rkj[1] / rjk); + fkj[1] = -fjk[1]; + + fij[2] = *(triangle_eval + 0) * (del_rji[2] / rij); + fji[2] = -fij[2]; + fik[2] = *(triangle_eval + 1) * (del_rki[2] / rik); + fki[2] = -fik[2]; + fjk[2] = *(triangle_eval + 2) * (del_rkj[2] / rjk); + fkj[2] = -fjk[2]; + + Fj[0] = fji[0] + fjk[0]; + Fj[1] = fji[1] + fjk[1]; + Fj[2] = fji[2] + fjk[2]; + + Fk[0] = fki[0] + fkj[0]; + Fk[1] = fki[1] + fkj[1]; + Fk[2] = fki[2] + fkj[2]; + + fxtmpi += (fij[0] + fik[0]); + fytmpi += (fij[1] + fik[1]); + fztmpi += (fij[2] + fik[2]); + fxtmpj += Fj[0]; + fytmpj += Fj[1]; + fztmpj += Fj[2]; + a_f(k, 0) += Fk[0]; + a_f(k, 1) += Fk[1]; + a_f(k, 2) += Fk[2]; + + if (EVFLAG) { + if (eflag) { ev.evdwl += evdwl3; } + if (vflag_either || eflag_atom) { + this->template ev_tally3(ev, i, j, k, evdwl3, 0.0, Fj, Fk, del_rji, del_rki); + if (cvflag_atom) { + + F_FLOAT ric[3]; + ric[0] = THIRD * (-del_rji[0] - del_rki[0]); + ric[1] = THIRD * (-del_rji[1] - del_rki[1]); + ric[2] = THIRD * (-del_rji[2] - del_rki[2]); + a_cvatom(i, 0) += ric[0] * (-Fj[0] - Fk[0]); + a_cvatom(i, 1) += ric[1] * (-Fj[1] - Fk[1]); + a_cvatom(i, 2) += ric[2] * (-Fj[2] - Fk[2]); + a_cvatom(i, 3) += ric[0] * (-Fj[1] - Fk[1]); + a_cvatom(i, 4) += ric[0] * (-Fj[2] - Fk[2]); + a_cvatom(i, 5) += ric[1] * (-Fj[2] - Fk[2]); + a_cvatom(i, 6) += ric[1] * (-Fj[0] - Fk[0]); + a_cvatom(i, 7) += ric[2] * (-Fj[0] - Fk[0]); + a_cvatom(i, 8) += ric[2] * (-Fj[1] - Fk[1]); + + double rjc[3]; + rjc[0] = THIRD * (del_rji[0] - del_rkj[0]); + rjc[1] = THIRD * (del_rji[1] - del_rkj[1]); + rjc[2] = THIRD * (del_rji[2] - del_rkj[2]); + + a_cvatom(j, 0) += rjc[0] * Fj[0]; + a_cvatom(j, 1) += rjc[1] * Fj[1]; + a_cvatom(j, 2) += rjc[2] * Fj[2]; + a_cvatom(j, 3) += rjc[0] * Fj[1]; + a_cvatom(j, 4) += rjc[0] * Fj[2]; + a_cvatom(j, 5) += rjc[1] * Fj[2]; + a_cvatom(j, 6) += rjc[1] * Fj[0]; + a_cvatom(j, 7) += rjc[2] * Fj[0]; + a_cvatom(j, 8) += rjc[2] * Fj[1]; + + double rkc[3]; + rkc[0] = THIRD * (del_rki[0] + del_rkj[0]); + rkc[1] = THIRD * (del_rki[1] + del_rkj[1]); + rkc[2] = THIRD * (del_rki[2] + del_rkj[2]); + + a_cvatom(k, 0) += rkc[0] * Fk[0]; + a_cvatom(k, 1) += rkc[1] * Fk[1]; + a_cvatom(k, 2) += rkc[2] * Fk[2]; + a_cvatom(k, 3) += rkc[0] * Fk[1]; + a_cvatom(k, 4) += rkc[0] * Fk[2]; + a_cvatom(k, 5) += rkc[1] * Fk[2]; + a_cvatom(k, 6) += rkc[1] * Fk[0]; + a_cvatom(k, 7) += rkc[2] * Fk[0]; + a_cvatom(k, 8) += rkc[2] * Fk[1]; + } + } + } + } + a_f(j, 0) += fxtmpj; + a_f(j, 1) += fytmpj; + a_f(j, 2) += fztmpj; + } + + a_f(i, 0) += fxtmpi; + a_f(i, 1) += fytmpi; + a_f(i, 2) += fztmpi; +} + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, + const int &ii) const +{ + EV_FLOAT ev; + this->template operator()(TagPairUF3ComputeFullA(), ii, ev); +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, + const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &dely, + const F_FLOAT &delz) const +{ + + // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, + // and neither for Serial + + auto a_eatom = escatter.access(); + auto a_vatom = vscatter.access(); + auto a_cvatom = cvscatter.access(); + + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + a_eatom[i] += epairhalf; + a_eatom[j] += epairhalf; + } + + if (vflag_either) { + const E_FLOAT v0 = delx * delx * fpair; + const E_FLOAT v1 = dely * dely * fpair; + const E_FLOAT v2 = delz * delz * fpair; + const E_FLOAT v3 = delx * dely * fpair; + const E_FLOAT v4 = delx * delz * fpair; + const E_FLOAT v5 = dely * delz * fpair; + + if (vflag_global) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } + + if (vflag_atom) { + a_vatom(i, 0) += 0.5 * v0; + a_vatom(i, 1) += 0.5 * v1; + a_vatom(i, 2) += 0.5 * v2; + a_vatom(i, 3) += 0.5 * v3; + a_vatom(i, 4) += 0.5 * v4; + a_vatom(i, 5) += 0.5 * v5; + + a_vatom(j, 0) += 0.5 * v0; + a_vatom(j, 1) += 0.5 * v1; + a_vatom(j, 2) += 0.5 * v2; + a_vatom(j, 3) += 0.5 * v3; + a_vatom(j, 4) += 0.5 * v4; + a_vatom(j, 5) += 0.5 * v5; + } + + if (cvflag_atom) { + a_cvatom(i, 0) += 0.5 * v0; + a_cvatom(i, 1) += 0.5 * v1; + a_cvatom(i, 2) += 0.5 * v2; + a_cvatom(i, 3) += 0.5 * v3; + a_cvatom(i, 4) += 0.5 * v4; + a_cvatom(i, 5) += 0.5 * v5; + a_cvatom(i, 6) += 0.5 * v3; + a_cvatom(i, 7) += 0.5 * v4; + a_cvatom(i, 8) += 0.5 * v5; + a_cvatom(j, 0) += 0.5 * v0; + a_cvatom(j, 1) += 0.5 * v1; + a_cvatom(j, 2) += 0.5 * v2; + a_cvatom(j, 3) += 0.5 * v3; + a_cvatom(j, 4) += 0.5 * v4; + a_cvatom(j, 5) += 0.5 * v5; + a_cvatom(j, 6) += 0.5 * v3; + a_cvatom(j, 7) += 0.5 * v4; + a_cvatom(j, 8) += 0.5 * v5; + } + } +} + +/* ---------------------------------------------------------------------- + tally eng_vdwl and virial into global and per-atom accumulators + called by SW and hbond potentials, newton_pair is always on + virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk + ------------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION void +PairUF3Kokkos::ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k, + const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj, + F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const +{ + F_FLOAT epairthird, v[6]; + + // The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, + // and neither for Serial + + auto a_eatom = escatter.access(); + auto a_vatom = vscatter.access(); + + if (eflag_atom) { + epairthird = THIRD * (evdwl + ecoul); + a_eatom[i] += epairthird; + a_eatom[j] += epairthird; + a_eatom[k] += epairthird; + } + + if (vflag_either) { + v[0] = drji[0] * fj[0] + drki[0] * fk[0]; + v[1] = drji[1] * fj[1] + drki[1] * fk[1]; + v[2] = drji[2] * fj[2] + drki[2] * fk[2]; + v[3] = drji[0] * fj[1] + drki[0] * fk[1]; + v[4] = drji[0] * fj[2] + drki[0] * fk[2]; + v[5] = drji[1] * fj[2] + drki[1] * fk[2]; + + if (vflag_global) { + ev.v[0] += v[0]; + ev.v[1] += v[1]; + ev.v[2] += v[2]; + ev.v[3] += v[3]; + ev.v[4] += v[4]; + ev.v[5] += v[5]; + } + + if (vflag_atom) { + a_vatom(i, 0) += THIRD * v[0]; + a_vatom(i, 1) += THIRD * v[1]; + a_vatom(i, 2) += THIRD * v[2]; + a_vatom(i, 3) += THIRD * v[3]; + a_vatom(i, 4) += THIRD * v[4]; + a_vatom(i, 5) += THIRD * v[5]; + + a_vatom(j, 0) += THIRD * v[0]; + a_vatom(j, 1) += THIRD * v[1]; + a_vatom(j, 2) += THIRD * v[2]; + a_vatom(j, 3) += THIRD * v[3]; + a_vatom(j, 4) += THIRD * v[4]; + a_vatom(j, 5) += THIRD * v[5]; + + a_vatom(k, 0) += THIRD * v[0]; + a_vatom(k, 1) += THIRD * v[1]; + a_vatom(k, 2) += THIRD * v[2]; + a_vatom(k, 3) += THIRD * v[3]; + a_vatom(k, 4) += THIRD * v[4]; + a_vatom(k, 5) += THIRD * v[5]; + } + } +} + +/* ---------------------------------------------------------------------- + tally eng_vdwl and virial into global and per-atom accumulators + called by SW and hbond potentials, newton_pair is always on + virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk + ------------------------------------------------------------------------- */ + +template +template +void PairUF3Kokkos::copy_2d(V &d, T **h, int m, int n) +{ + Kokkos::View tmp("pair::tmp", m, n); //Create tmp view(array) on + //device memory + + //auto h_view = Kokkos::create_mirror_view(tmp); + auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device + //view(array) tmp, as deep_copy is only possible for mirror views + + for (int i = 0; i < m; i++) { + for (int j = 0; j < n; j++) { + h_view(i, j) = h[i][j]; //fill mirror + } + //views with data from normal array 'h' which always lives on host memory + } + + Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device) + + d = tmp; +} + +template +template +void PairUF3Kokkos::copy_3d(V &d, T ***h, int m, int n, int o) +{ + Kokkos::View tmp("pair::tmp", m, n, o); //Create tmp view(array) on + //device memory + + //auto h_view = Kokkos::create_mirror_view(tmp); //create_mirror always copies + //the data. create_mirror_view only copies data if the host cannot access the + //data + auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device + //view(array) tmp, as deep_copy is only possible for mirror views + for (int i = 0; i < m; i++) { + for (int j = 0; j < n; j++) { + for (int k = 0; k < o; k++) { h_view(i, j, k) = h[i][j][k]; } //fill mirror + //views with data from normal array 'h' which always lives on host memory + } + } + + Kokkos::deep_copy(tmp, h_view); //Deepcopy data from h_view(host) to tmp(device) + + d = tmp; +} + +template +std::vector PairUF3Kokkos::get_constants(double *knots, double coefficient) +{ + + std::vector constants(16); + + constants[0] = coefficient * + (-pow(knots[0], 3) / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[1] = coefficient * + (3 * pow(knots[0], 2) / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[2] = coefficient * + (-3 * knots[0] / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[3] = coefficient * + (1 / + (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[3])); + constants[4] = coefficient * + (pow(knots[1], 2) * knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + pow(knots[0], 2) * knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * knots[1] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants[5] = coefficient * + (-pow(knots[1], 2) / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 2 * knots[1] * knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + pow(knots[0], 2) / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + 2 * knots[0] * knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * knots[1] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + knots[0] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + knots[1] * knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants[6] = coefficient * + (2 * knots[1] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + knots[4] / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) + + 2 * knots[0] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[2] / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + knots[1] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + knots[3] / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants[7] = coefficient * + (-1 / + (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + knots[2] * knots[3] * knots[4]) - + 1 / + (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - + knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + 1 / + (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + + pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + constants[8] = coefficient * + (-knots[0] * pow(knots[3], 2) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[1] * knots[3] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[2] * pow(knots[4], 2) / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants[9] = coefficient * + (2 * knots[0] * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + pow(knots[3], 2) / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[1] * knots[3] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[3] * knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + 2 * knots[2] * knots[4] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) + + pow(knots[4], 2) / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants[10] = coefficient * + (-knots[0] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + 2 * knots[3] / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[1] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[3] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[4] / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[2] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) - + 2 * knots[4] / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants[11] = coefficient * + (1 / + (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + + knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - + knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + 1 / + (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - + knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + 1 / + (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + + pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + constants[12] = coefficient * + (pow(knots[4], 3) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + constants[13] = coefficient * + (-3 * pow(knots[4], 2) / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + constants[14] = coefficient * + (3 * knots[4] / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + constants[15] = coefficient * + (-1 / + (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + + knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + + knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + + pow(knots[4], 3))); + + return constants; +} + +template +std::vector PairUF3Kokkos::get_dnconstants(double *knots, double coefficient) +{ + std::vector constants(9); + + constants[0] = coefficient * + (pow(knots[0], 2) / + (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants[1] = coefficient * + (-2 * knots[0] / + (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants[2] = coefficient * + (1 / (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + constants[3] = coefficient * + (-knots[1] * knots[3] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + knots[0] * knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + constants[4] = coefficient * + (knots[1] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[3] / + (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + knots[0] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2)) + + knots[2] / + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + constants[5] = coefficient * + (-1 / (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + constants[6] = coefficient * + (pow(knots[3], 2) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + constants[7] = coefficient * + (-2 * knots[3] / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + constants[8] = coefficient * + (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + + return constants; +} + +template +double PairUF3Kokkos::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) +{ + double value = 0.0; + double r = sqrt(rsq); + int interaction_id = map2b(itype, jtype); + int start_index = 3; + while (r > d_n2b_knot(interaction_id, start_index + 1)) start_index++; + + if (r < d_cutsq(itype, jtype)) { + F_FLOAT r_values[4]; + r_values[0] = 1; + r_values[1] = r; + r_values[2] = r_values[1] * r_values[1]; + r_values[3] = r_values[2] * r_values[1]; + + // Calculate energy + value = constants_2b(interaction_id, start_index, 0); + value += r_values[1] * constants_2b(interaction_id, start_index, 1); + value += r_values[2] * constants_2b(interaction_id, start_index, 2); + value += r_values[3] * constants_2b(interaction_id, start_index, 3); + value += constants_2b(interaction_id, start_index - 1, 4); + value += r_values[1] * constants_2b(interaction_id, start_index - 1, 5); + value += r_values[2] * constants_2b(interaction_id, start_index - 1, 6); + value += r_values[3] * constants_2b(interaction_id, start_index - 1, 7); + value += constants_2b(interaction_id, start_index - 2, 8); + value += r_values[1] * constants_2b(interaction_id, start_index - 2, 9); + value += r_values[2] * constants_2b(interaction_id, start_index - 2, 10); + value += r_values[3] * constants_2b(interaction_id, start_index - 2, 11); + value += constants_2b(interaction_id, start_index - 3, 12); + value += r_values[1] * constants_2b(interaction_id, start_index - 3, 13); + value += r_values[2] * constants_2b(interaction_id, start_index - 3, 14); + value += r_values[3] * constants_2b(interaction_id, start_index - 3, 15); + + // Calculate force + fforce = dnconstants_2b(interaction_id, start_index - 1, 0); + fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 1, 1); + fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 1, 2); + fforce += dnconstants_2b(interaction_id, start_index - 2, 3); + fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 2, 4); + fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 2, 5); + fforce += dnconstants_2b(interaction_id, start_index - 3, 6); + fforce += r_values[1] * dnconstants_2b(interaction_id, start_index - 3, 7); + fforce += r_values[2] * dnconstants_2b(interaction_id, start_index - 3, 8); + } + + return factor_lj * value; +} + +namespace LAMMPS_NS { +template class PairUF3Kokkos; +#ifdef KOKKOS_ENABLE_CUDA +template class PairUF3Kokkos; +#endif +} // namespace LAMMPS_NS diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h new file mode 100644 index 0000000000..193c65d6de --- /dev/null +++ b/src/KOKKOS/pair_uf3_kokkos.h @@ -0,0 +1,199 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + * Contributing authors: Ajinkya Hire (U of Florida), + * Hendrik Kraß (U of Constance), + * Richard Hennig (U of Florida) + * ---------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(uf3/kk,PairUF3Kokkos) +PairStyle(uf3/kk/device,PairUF3Kokkos) +// clang-format on +#else + +#ifndef LMP_PAIR_UF3_KOKKOS_H +#define LMP_PAIR_UF3_KOKKOS_H + +#include "kokkos.h" +#include "pair_kokkos.h" +#include "pair_uf3.h" + +template struct TagPairUF3ComputeFullA {}; +struct TagPairUF3ComputeShortNeigh {}; + +namespace LAMMPS_NS { + +template class PairUF3Kokkos : public PairUF3 { + public: + PairUF3Kokkos(class LAMMPS *); + ~PairUF3Kokkos() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void allocate(); + void init_style() override; + void init_list(int, class NeighList *) override; // needed for ptr to full neigh list + double init_one(int, int) override; // needed for cutoff radius for neighbour list + double single(int, int, int, int, double, double, double, double &) override; + + template void copy_2d(V &d, T **h, int m, int n); + template void copy_3d(V &d, T ***h, int m, int n, int o); + + template + KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA, const int &, + EV_FLOAT &) const; + + template + KOKKOS_INLINE_FUNCTION void operator()(TagPairUF3ComputeFullA, + const int &) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairUF3ComputeShortNeigh, const int &) const; + + enum { EnabledNeighFlags = FULL }; + enum { COUL_FLAG = 0 }; + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + protected: + typename AT::tdual_ffloat_2d k_cutsq;//Create a DualView, defination of tdual_ffloat_2d in kokkos_type.h + typename AT::t_ffloat_2d d_cutsq; //t_ffloat_2d = t_dev ==> Creates a new View d_cutsq + //the type of d_cutsq is decided by the Device(not host) type for the DualView k_cutsq + //Meaning the memory location of d_cutsq is the same as the Device(not host) memory location of + //k_cutsq + typedef Kokkos::DualView tdual_ffloat_3d; + typedef Kokkos::DualView tdual_ffloat_4d; + tdual_ffloat_3d k_cut_3b; + tdual_ffloat_4d k_min_cut_3b; + typename tdual_ffloat_3d::t_dev d_cut_3b; + typename tdual_ffloat_4d::t_dev d_min_cut_3b; + template void destroy_3d(TYPE data, typename TYPE::value_type*** &array); + template void destroy_4d(TYPE data, typename TYPE::value_type**** &array); + Kokkos::View /*d_cutsq,*/ d_cut_3b_list; + //Kokkos::View d_cut_3b; + + Kokkos::View d_coefficients_2b; + Kokkos::View d_dncoefficients_2b; + Kokkos::View d_n2b_knot; + Kokkos::View d_n2b_knot_spacings; + Kokkos::View map2b; + Kokkos::View constants; + Kokkos::View dnconstants; + Kokkos::View d_n3b_knot_matrix; + Kokkos::View d_coefficients_3b; + Kokkos::View d_dncoefficients_3b; + Kokkos::View d_n3b_knot_spacings; + Kokkos::View d_n3b_knot_matrix_spacings; + Kokkos::View map3b; + + Kokkos::View constants_2b; + Kokkos::View dnconstants_2b; + Kokkos::View constants_3b; + Kokkos::View dnconstants_3b; + + std::vector get_constants(double *knots, double coefficient); + std::vector get_dnconstants(double *knots, double coefficient); + + int coefficients_created = 0; + void create_coefficients(); + void create_3b_coefficients(); + void create_2b_coefficients(); + std::vector get_coefficients(const double *knots, const double coefficient) const; + std::vector get_dncoefficients(const double *knots, const double coefficient) const; + + template + void twobody(const int itype, const int jtype, const F_FLOAT r, F_FLOAT &evdwl, + F_FLOAT &fpair) const; + template + void threebody(const int itype, const int jtype, const int ktype, const F_FLOAT value_rij, + const F_FLOAT value_rik, const F_FLOAT value_rjk, F_FLOAT &evdwl3, + F_FLOAT (&fforce)[3]) const; + + template + KOKKOS_INLINE_FUNCTION void + ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair, + const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const; + + template + KOKKOS_INLINE_FUNCTION void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k, + const F_FLOAT &evdwl, const F_FLOAT &ecoul, F_FLOAT *fj, + F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_tagint_1d tag; + typename AT::t_int_1d_randomread type; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + using ScatterFType = Kokkos::Experimental::ScatterView; + ScatterFType fscatter; + using ScatterVType = Kokkos::Experimental::ScatterView; + ScatterVType vscatter; + using ScatterCVType = Kokkos::Experimental::ScatterView; + ScatterCVType cvscatter; + using ScatterEType = Kokkos::Experimental::ScatterView; + ScatterEType escatter; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + int neighflag, newton_pair; + int nlocal, nall, eflag, vflag; + + int inum; + Kokkos::View d_neighbors_short; + Kokkos::View d_numneigh_short; + + friend void pair_virial_fdotr_compute(PairUF3Kokkos *); +}; + +KOKKOS_INLINE_FUNCTION int min(int i, int j) +{ + return i < j ? i : j; +} +KOKKOS_INLINE_FUNCTION int max(int i, int j) +{ + return i > j ? i : j; +} + +} // namespace LAMMPS_NS + +#endif +#endif + + /* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ From 9a23ddf88aae911f03bb061d77fd3f3cd8864350 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:08:51 -0400 Subject: [PATCH 013/258] Added ml-uf3 to cmake and make files --- cmake/CMakeLists.txt | 1 + src/Makefile | 1 + 2 files changed, 2 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f87c92396f..def26bdfed 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -285,6 +285,7 @@ set(STANDARD_PACKAGES ML-RANN ML-SNAP ML-POD + ML-UF3 MOFFF MOLECULE MOLFILE diff --git a/src/Makefile b/src/Makefile index b9f1bcbdef..33d7012cae 100644 --- a/src/Makefile +++ b/src/Makefile @@ -104,6 +104,7 @@ PACKAGE = \ ml-quip \ ml-rann \ ml-snap \ + ml-uf3 \ mofff \ molfile \ netcdf \ From 923e251540a795a20e12cd63e6a91dbdc3f24082 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:10:01 -0400 Subject: [PATCH 014/258] Added documentation for ml-uf3 --- doc/src/pair_style.rst | 1 + doc/src/pair_uf3.rst | 186 +++++++++++++++++++++++++++++++++++++++++ 2 files changed, 187 insertions(+) create mode 100644 doc/src/pair_uf3.rst diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 53bf269e1c..670ba3e6ec 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -381,6 +381,7 @@ accelerated styles exist. * :doc:`tracker ` - monitor information about pairwise interactions * :doc:`tri/lj ` - LJ potential between triangles * :doc:`ufm ` - +* :doc:`uf3 ` - UF3 machine-learning potential * :doc:`vashishta ` - Vashishta 2-body and 3-body potential * :doc:`vashishta/table ` - * :doc:`wf/cut ` - Wang-Frenkel Potential for short-ranged interactions diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst new file mode 100644 index 0000000000..2a6548dee9 --- /dev/null +++ b/doc/src/pair_uf3.rst @@ -0,0 +1,186 @@ +.. index:: pair_style uf3 +.. index:: pair_style uf3/kk + +pair_style uf3 command +====================== + +Accelerator Variants: *uf3/kk* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style BodyFlag NumAtomType + +* style = *uf3* or *uf3/kk* + + .. parsed-literal:: + + BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values- 2 or 3 + NumAtomType = Number of atoms types in the simulation + + + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style uf3 3 1 + pair_coeff 1 1 Nb_Nb + pair_coeff 3b 1 1 1 Nb_Nb_Nb + + pair_style uf3 2 2 + pair_coeff 1 1 Nb_Nb + pair_coeff 1 2 Nb_Sn + pair_coeff 2 2 Sn_Sn + + pair_style uf3 3 2 + pair_coeff 1 1 Nb_Nb + pair_coeff 1 2 Nb_Sn + pair_coeff 2 2 Sn_Sn + pair_style 3b 1 1 1 Nb_Nb_Nb + pair_style 3b 1 1 2 Nb_Nb_Sn + pair_style 3b 1 2 2 Nb_Sn_Sn + pair_style 3b 2 1 1 Sn_Nb_Nb + pair_style 3b 2 1 2 Sn_Nb_Sn + pair_style 3b 2 2 2 Sn_Sn_Sn + +Description +""""""""""" + +The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) ` potential, a machine-learning interatomic potential. In UF3, the total energy of the system is defined via two- and three-body interactions: + +.. math:: + + E & = \sum_{i,j} V_2(r_{ij}) + \sum_{i,j,k} V_3 (r_{ij},r_{ik},r_{jk}) + + V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) + + V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^N_l \sum_{m=0}^N_m \sum_{n=0}^N_n c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk}) + +where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the two- and three-body interactions, respectively. For the two-body the summation is over all neighbours J and for the three-body the summation is over all neighbors J and K of atom I within a cutoff distance determined from the potential files. :math:`B_n(r_{ij})` are the cubic bspline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and :math:`N_n` denote the number of basis functions per spline or tensor spline dimension. + +The UF3 LAMMPS potential files are provided using multiple pair_coeff commands. A single UF3 LAMMPS potential file contains information about one particular interaction only. + +.. note:: + + Unlike other MANYBODY and ML potentials in LAMMPS, the atom type for which the specified potential file should be used for is not determined from the potential file, but is rather determined from the user provided atom type numbers after pair_coeff. + +As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B'), the pair_coeff command will be- + +.. code-block:: LAMMPS + + pair_style uf3 3 2 + pair_coeff 1 1 A_A + pair_coeff 1 2 A_B + pair_coeff 2 2 B_B + pair_coeff 3b 1 1 1 A_A_A + pair_coeff 3b 1 1 2 A_A_B + pair_coeff 3b 1 2 2 A_B_B + pair_coeff 3b 2 1 1 B_A_A + pair_coeff 3b 2 1 2 B_A_B + pair_coeff 3b 2 2 2 B_B_B + +If a value of "2" is specified in the :code:`pair_style uf3` command, only the two-body potential files are needed. For 3-body interaction the first atom type is the central atom. We recommend using the :code:`generate_uf3_lammps_pots.py` script (found `here `_) for generating the UF3 LAMMPS potential files from the UF3 JSON potentials. + +LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS potential file for multiple interaction. For example- + +.. code-block:: LAMMPS + + pair_style uf3 3 2 + pair_coeff * * A_A + pair_coeff 3b 1 * * A_A_A + pair_coeff 3b 2 * * B_B_B + +The file A_A will be used for 2-body interaction between atom types 1-1, 1-2 and 2-2; file A_A_A will be used 3-body interaction for atom types 1-1-1, 1-1-2, 1-2-2; and so on. Note, using a single interaction file for all types of interactions is **not** the recommended way of using :code:`pair_style uf3` and will often lead to **incorrect results**. + + +UF3 LAMMPS potential files in the *potentials* directory of the LAMMPS distribution have a ".uf3" suffix. All UF3 LAMMPS potential files should start with :code:`#UF3 POT` and end with :code:`#` characters. Following shows the format of a generic 2-body UF3 LAMMPS potential file- + +.. code-block:: LAMMPS + + #UF3 POT + 2B LEADING_TRIM TRAILING_TRIM + Rij_CUTOFF NUM_OF_KNOTS + BSPLINE_KNOTS + NUM_OF_COEFF + COEFF + # + +The second line indicates whether the potential file contains data for 2-body (:code:`2B`) or 3-body (:code:`3B`) interaction. This is followed by :code:`LEADING_TRIM` and :code:`TRAILING_TRIM` number on the same line. The current implementation is only tested for :code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`. If other values are used LAMMPS is terminated after issuing an error message. The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described by the potential file. :code:`NUM_OF_KNOTS` is the number of knots (or the length of the knot vector) present on the very next line. The :code:`BSPLINE_KNOTS` line should contain all the knots in ascending order. :code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line. All the numbers in the BSPLINE_KNOTS and COEFF line should be space-separated. + +The format of a generic 3-body UF3 LAMMPS potential file is as follow- + +.. code-block:: LAMMPS + + #UF3 POT + 3B LEADING_TRIM TRAILING_TRIM + Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ + BSPLINE_KNOTS_FOR_JK + BSPLINE_KNOTS_FOR_IK + BSPLINE_KNOTS_FOR_IJ + SHAPE_OF_COEFF_MATRIX[I][J][K] + COEFF_MATRIX[0][0][K] + COEFF_MATRIX[0][1][K] + COEFF_MATRIX[0][2][K] + . + . + . + COEFF_MATRIX[1][0][K] + COEFF_MATRIX[1][1][K] + COEFF_MATRIX[1][2][K] + . + . + . + # + +Similar to the 2-body potential file, the third line sets the cutoffs and length of the knots. The cutoff distance between atom-type I and J is :code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and between J and K is :code:`Rjk_CUTOFF`. + +.. note:: + + The current implementation only works for UF3 potentials with cutoff distances for 3-body interactions that follows :code:`2Rij_CUTOFF=2Rik_CUTOFF=Rjk_CUTOFF` relation. + +The :code:`BSPLINE_KNOTS_FOR_JK`, :code:`BSPLINE_KNOTS_FOR_IK`, and :code:`BSPLINE_KNOTS_FOR_IJ` lines (note the order) contain the knots in increasing order for atoms J and K, I and K, and atoms I and J respectively. The number of knots is defined by the :code:`NUM_OF_KNOTS_*` characters in the previous line. +The shape of the coefficient matrix is defined on the :code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` line followed by the columns of the coefficient matrix, one per line, as shown above. For example, if the coefficient matrix has the shape of 8x8x13, then :code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` will be :code:`8 8 13` followed by 64 (8x8) lines each containing 13 coefficients seperated by space. + + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as described above from values in the potential file. + +This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. + +This pair style does not write its information to :doc:`binary restart files `, since it is stored in potential files. + +This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the *inner*, *middle*, *outer* keywords. + +The single() function of 'uf3' pair style only return the 2-body interaction energy. + +Restrictions +"""""""""""" + +The 'uf3' pair style is part of the ML-UF3 package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. + +This pair style requires the :doc:`newton ` setting to be "on". + +The UF3 LAMMPS potential files provided with LAMMPS (see the potentials directory) are parameterized for metal :doc:`units `. + + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +Default +""""""" + +none + +---------- + +.. _Xie23: + +**(Xie23)** Xie, S.R., Rupp, M. & Hennig, R.G. Ultra-fast interpretable machine-learning potentials. npj Comput Mater 9, 162 (2023). https://doi.org/10.1038/s41524-023-01092-7 From a720d0dc6785cbc02ac466620945ec26d82cbbf0 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:10:31 -0400 Subject: [PATCH 015/258] Added ml-uf3 potential files --- potentials/A_A.uf3_pot | 7 +++ potentials/A_A_A.uf3_pot | 129 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 136 insertions(+) create mode 100644 potentials/A_A.uf3_pot create mode 100644 potentials/A_A_A.uf3_pot diff --git a/potentials/A_A.uf3_pot b/potentials/A_A.uf3_pot new file mode 100644 index 0000000000..a50b48bae9 --- /dev/null +++ b/potentials/A_A.uf3_pot @@ -0,0 +1,7 @@ +#UF3 POT +2B 0 3 nk +8.0 31 +0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 +27 +79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 +# diff --git a/potentials/A_A_A.uf3_pot b/potentials/A_A_A.uf3_pot new file mode 100644 index 0000000000..18f79c3b8a --- /dev/null +++ b/potentials/A_A_A.uf3_pot @@ -0,0 +1,129 @@ +#UF3 POT +3B 0 3 nk +8.0 4.0 4.0 23 15 15 +0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 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0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +# From 5c536c82907fa2ad0b58ce7fbd028206e96c5cce Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 12:11:05 -0400 Subject: [PATCH 016/258] Added ml-uf3 unittest --- unittest/force-styles/tests/A_A.uf3_pot | 7 + unittest/force-styles/tests/A_A_A.uf3_pot | 129 ++++++++++++++ .../force-styles/tests/manybody-pair-uf3.yaml | 159 ++++++++++++++++++ 3 files changed, 295 insertions(+) create mode 100644 unittest/force-styles/tests/A_A.uf3_pot create mode 100644 unittest/force-styles/tests/A_A_A.uf3_pot create mode 100644 unittest/force-styles/tests/manybody-pair-uf3.yaml diff --git a/unittest/force-styles/tests/A_A.uf3_pot b/unittest/force-styles/tests/A_A.uf3_pot new file mode 100644 index 0000000000..a50b48bae9 --- /dev/null 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-0.00049823976100720228 -0.0013902809146717273 0 0 0 +# diff --git a/unittest/force-styles/tests/A_A_A.uf3_pot b/unittest/force-styles/tests/A_A_A.uf3_pot new file mode 100644 index 0000000000..18f79c3b8a --- /dev/null +++ b/unittest/force-styles/tests/A_A_A.uf3_pot @@ -0,0 +1,129 @@ +#UF3 POT +3B 0 3 nk +8.0 4.0 4.0 23 15 15 +0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +11 11 19 +-1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 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+date_generated: Tue Nov 28 14:51:03 2023 +epsilon: 1e-09 +skip_tests: +prerequisites: ! | + pair uf3 +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on + variable newton_bond delete +post_commands: ! "" +input_file: in.manybody +pair_style: uf3 3 8 +pair_coeff: ! | + * * A_A.uf3_pot + 3b * * * A_A_A.uf3_pot +extract: ! "" +natoms: 64 +init_vdwl: -76.14388662099438 +init_coul: 0 +init_stress: ! |2- + 3.1223073343802071e+02 3.1503555484293474e+02 3.2087032195384182e+02 -5.2677023646012433e+00 4.1046361968856566e+01 -2.2705704820012654e-01 +init_forces: ! |2 + 1 -1.0963106297354930e+00 1.9921565797217811e+00 2.0176595423650685e+00 + 2 -2.5744974244934786e+00 8.6065313692841872e-01 -1.3343920771683084e+00 + 3 -7.5762202587571881e-01 -5.1086473746213934e-01 1.7774798100697495e+00 + 4 -1.2651178900120015e+00 2.5481168050091734e+00 1.0332353551246649e+00 + 5 -3.3301075059618213e-02 -8.6936885426915711e-01 -8.0361144939346540e-01 + 6 5.9576544655966956e-02 -5.7569733665007693e-02 -2.5260577270195245e-01 + 7 -7.8223973805485159e-01 -1.5872724248886485e+00 -4.0690678808175756e-01 + 8 1.2837377243355602e-01 6.8616887866365453e-02 3.9279992110159728e-02 + 9 1.3013607224018784e+00 -2.2234802020121042e-01 -2.5820065882172409e+00 + 10 -3.5389541898719123e-01 1.0418734269769769e+00 -6.7534263859128518e-01 + 11 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-6.9776523536821422e-01 1.5814045923629079e+00 -1.7145687025150753e+00 + 38 8.3390581678419395e-01 -2.3460369438656256e-01 -8.1845978792256724e-01 + 39 7.9082785819764490e-01 -1.4014821253885934e+00 -3.6171284136791626e+00 + 40 1.5528260681499937e+00 -1.9423308463414859e+00 2.7454733155675826e-01 + 41 1.6230449781222470e-01 4.0254440068393893e-01 -1.0728426614941826e+00 + 42 -2.5760797297848943e+00 -2.3727612877133377e+00 -7.3694736943877159e-01 + 43 -1.4658113294445060e-01 -3.7059450064886161e+00 -2.2611910919567893e-01 + 44 2.6125365540590240e+00 -2.0393457867642488e+00 -1.7353429519549574e-01 + 45 9.1508218547652620e-01 3.2090468646350390e-01 -1.3730810235354041e+00 + 46 -1.2861926535120600e+00 -1.8325412123528377e+00 2.7409156132103112e+00 + 47 5.2214882788544981e-01 9.0702150750152088e-02 1.3758849361839385e+00 + 48 8.7060691872545093e-01 1.0333012026994193e+00 -8.8450736609033931e-01 + 49 1.6921455867723978e-01 -3.2865843167979367e+00 -2.3941507623279072e+00 + 50 1.3029435213640246e+00 1.1566980491369294e+00 -7.8373321422495534e-02 + 51 1.7782167191801962e-01 3.5869618077998595e+00 2.1417753790319543e+00 + 52 3.4939214706481048e+00 -2.4127970289820255e+00 4.1443505260596725e+00 + 53 4.5955988135622799e-01 1.4913218496577223e+00 1.3076728090591363e+00 + 54 7.0400726037068106e-01 -9.4898269328552198e-01 -7.0340401843204670e-01 + 55 1.1319661424097816e+00 -2.3442414589969114e+00 -7.7166661047173946e-01 + 56 7.7292681497946214e-01 5.4202239892193216e-01 -1.0429033367200278e+00 + 57 1.1664627895682855e+00 1.9743121270468009e-01 -3.8302192241786348e-01 + 58 1.3342985230821185e+00 -2.6808564460978351e-01 -9.3875599645237040e-01 + 59 2.1547446695381884e+00 2.5922697594917221e-01 5.5883175680123842e-01 + 60 -1.1202730918333845e+00 -4.0836109063032069e+00 -3.1463158656990915e+00 + 61 7.5258775499505959e-01 1.4742795022217277e+00 -2.2056849646259416e-01 + 62 -2.1194607090574338e+00 9.6304617778841872e-01 -5.8648933450219842e-01 + 63 2.2116847362243819e+00 -6.9485816680348522e-01 -1.2888780585377166e+00 + 64 2.0946943533672595e+00 1.7817828615230797e+00 5.2222100516662051e+00 +run_vdwl: -76.1335425447406 +run_coul: 0 +run_stress: ! |2- + 3.1227357278065733e+02 3.1510436259931976e+02 3.2097655273455166e+02 -5.2932374901106582e+00 4.0956468170617640e+01 1.5018802669860862e-01 +run_forces: ! |2 + 1 -1.1136068191144672e+00 1.9868928531451695e+00 2.0284715885889444e+00 + 2 -2.5718148688418596e+00 8.3532761170683545e-01 -1.3404690568364115e+00 + 3 -7.6676194475345183e-01 -5.0716795928532021e-01 1.7997537336742999e+00 + 4 -1.2720923579033645e+00 2.5419855255447907e+00 1.0258862987566395e+00 + 5 -4.3524258688024453e-02 -8.8004954612209696e-01 -7.9382095260610019e-01 + 6 8.9678254474529928e-02 -5.0742940694548030e-02 -2.4348008365156723e-01 + 7 -7.7364435925734953e-01 -1.5558296160053275e+00 -4.2051790182009818e-01 + 8 1.1143851887986839e-01 7.2497057799814191e-02 3.6624183488660304e-02 + 9 1.2839141188983776e+00 -2.4381166390795905e-01 -2.5926851536420066e+00 + 10 -3.6606370803571597e-01 1.0472513106007628e+00 -6.5579353351390024e-01 + 11 1.4796344435746969e+00 -1.1469564140842350e+00 -4.2766370678100751e-01 + 12 -3.8341194520315707e+00 -1.8877013457658414e+00 -1.5901839974079914e+00 + 13 -4.6650968579193675e-01 2.7962961910932282e+00 -8.2237329615475063e-01 + 14 -4.5362402854231521e-01 1.7048830533652388e+00 4.9165017205992945e-01 + 15 -2.1790730324228798e+00 1.9552241266001966e+00 -1.7453842965710837e+00 + 16 1.3028733875052598e+00 4.1039519382071737e-01 3.3783851223727419e+00 + 17 1.0049330607671125e+00 1.3021263787131616e+00 -3.0544446010601831e+00 + 18 6.3052176771903379e-01 1.3324251901771336e+00 1.0977786571785106e+00 + 19 -4.5964705284123741e-01 1.4850585747490403e+00 -8.9955925151919691e-01 + 20 -4.0843338981113764e+00 4.6843741575982639e-01 4.6947857407657889e-03 + 21 1.0581909871649149e+00 -2.9084634536392007e-01 -3.2540160500533157e+00 + 22 -3.8927799316015426e+00 1.8587085622785937e+00 -2.7125312751977178e+00 + 23 6.6350903350923252e-01 1.1973095378961089e+00 2.3524290511459478e+00 + 24 5.7143336751982488e-01 8.7715571174154605e-01 9.9432218349388102e-01 + 25 -2.4703347062300032e-01 -1.2710986429222224e-01 -1.5749033311971992e-02 + 26 -9.3451713960198701e-01 -2.7778133649821901e-01 6.6713867661147919e-01 + 27 4.9808843860149610e-01 -5.8536464204160887e-01 1.6301914265685915e+00 + 28 -8.2771277475903027e-01 2.1570720428840873e-01 3.2880151472957344e+00 + 29 -1.6048620343875755e+00 3.8486480806372897e-01 5.6967398899129529e-01 + 30 -1.1973961350199096e+00 5.1593120685595580e-02 4.1293831832017062e-02 + 31 -8.4115448475027121e-01 -4.4444260925279200e-01 -3.3858426829044269e-01 + 32 -1.8597577591090164e+00 1.2810085646854485e-02 1.1797889462030640e+00 + 33 2.1159519472471811e+00 -7.8729199670032701e-01 2.9290939088097181e+00 + 34 -7.4188497270023746e-01 1.5645497560825464e-01 6.6033973957472436e-01 + 35 4.8203360935099837e-01 -5.2533146218590032e-01 6.5589135580856639e-01 + 36 9.4037223416537397e-01 -7.6094150822319195e-01 4.5734538655438040e-01 + 37 -6.9906373360474205e-01 1.5746536313295925e+00 -1.7263112595330459e+00 + 38 8.5615988284237132e-01 -2.2431722964535125e-01 -8.0332888328255958e-01 + 39 7.8065137836247200e-01 -1.3983715176027893e+00 -3.6344006191116991e+00 + 40 1.5756754145077525e+00 -1.9548680562354619e+00 2.4171639489710248e-01 + 41 1.7946227297557377e-01 4.1626928569421628e-01 -1.0542445180049111e+00 + 42 -2.5855819286639807e+00 -2.3809591696792194e+00 -7.5444018878363772e-01 + 43 -1.5651979567151933e-01 -3.7133196766462597e+00 -2.3417783002479109e-01 + 44 2.6088788324017109e+00 -2.0370826629544276e+00 -1.7748087222007777e-01 + 45 9.0750981150111454e-01 3.1320571808181447e-01 -1.3570279945304848e+00 + 46 -1.2844641842483453e+00 -1.8271514736854049e+00 2.7652384797305016e+00 + 47 5.2355177969578193e-01 9.5756521123463834e-02 1.3725765177085687e+00 + 48 8.7731662768264451e-01 1.0414860079651591e+00 -9.0032888888892382e-01 + 49 1.4644557239036082e-01 -3.3233388609839873e+00 -2.4250592659007468e+00 + 50 1.3159886335597091e+00 1.1534831728413786e+00 -7.9023436269654135e-02 + 51 1.5810961991408728e-01 3.6227053406802825e+00 2.1622129324293375e+00 + 52 3.5238822669377128e+00 -2.4112486219526210e+00 4.1691651240037055e+00 + 53 4.6279178075715538e-01 1.5349821135997805e+00 1.3624008261786760e+00 + 54 7.0473247201702627e-01 -9.3593778743269240e-01 -7.0089892988315006e-01 + 55 1.1161312397801737e+00 -2.3385526086116117e+00 -7.5151515336312336e-01 + 56 7.6996392118239054e-01 5.3225925152027631e-01 -1.0367667800909899e+00 + 57 1.1705705890031866e+00 1.9234764366836088e-01 -3.8394944778612211e-01 + 58 1.3292217712869172e+00 -2.6420177775466325e-01 -9.5699172084102668e-01 + 59 2.1842122534627268e+00 2.6220494593377625e-01 5.4393643560229021e-01 + 60 -1.1457317620961742e+00 -4.1194027577964150e+00 -3.1920012226137322e+00 + 61 7.5501968427331045e-01 1.4824037577796831e+00 -2.0845605296052469e-01 + 62 -2.1181153169676303e+00 9.6226604332888710e-01 -5.7042120154066434e-01 + 63 2.2161829432347631e+00 -7.0548049758710407e-01 -1.3062673143062038e+00 + 64 2.1263589729936818e+00 1.8281740261598369e+00 5.2543331430537403e+00 +... From d55f750dc650e869c0cde744abffb07beec92406 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire <48733363+monk-04@users.noreply.github.com> Date: Mon, 25 Mar 2024 15:17:43 -0400 Subject: [PATCH 017/258] Fixed typos in the UF3 equation --- doc/src/pair_uf3.rst | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index 2a6548dee9..c6fea0136c 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -54,11 +54,9 @@ The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) ` potent .. math:: - E & = \sum_{i,j} V_2(r_{ij}) + \sum_{i,j,k} V_3 (r_{ij},r_{ik},r_{jk}) - - V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) - - V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^N_l \sum_{m=0}^N_m \sum_{n=0}^N_n c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk}) + E & = \sum_{i,j} V_2(r_{ij}) + \sum_{i,j,k} V_3 (r_{ij},r_{ik},r_{jk}) \\ + V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) \\ + V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^{N_l} \sum_{m=0}^{N_m} \sum_{n=0}^{N_n} c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk}) where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the two- and three-body interactions, respectively. For the two-body the summation is over all neighbours J and for the three-body the summation is over all neighbors J and K of atom I within a cutoff distance determined from the potential files. :math:`B_n(r_{ij})` are the cubic bspline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and :math:`N_n` denote the number of basis functions per spline or tensor spline dimension. From de43263e2872e5e1d663ae41703b0a3a6cd6cf96 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 17:18:11 -0400 Subject: [PATCH 018/258] Fixed lammps developer email-id and contributing authors section. Removed some old comments --- src/KOKKOS/pair_uf3_kokkos.cpp | 11 ++++++----- src/KOKKOS/pair_uf3_kokkos.h | 11 ++++++----- src/ML-UF3/pair_uf3.cpp | 11 ++++++----- src/ML-UF3/pair_uf3.h | 11 ++++++----- src/ML-UF3/uf3_bspline_basis2.cpp | 14 ++++++++++++++ src/ML-UF3/uf3_bspline_basis2.h | 19 +++++++++++++------ src/ML-UF3/uf3_bspline_basis3.cpp | 14 ++++++++++++++ src/ML-UF3/uf3_bspline_basis3.h | 20 ++++++++++++++------ src/ML-UF3/uf3_pair_bspline.cpp | 13 +++++++++++++ src/ML-UF3/uf3_pair_bspline.h | 11 ++++------- src/ML-UF3/uf3_triplet_bspline.cpp | 13 +++++++++++++ src/ML-UF3/uf3_triplet_bspline.h | 6 ++++-- 12 files changed, 113 insertions(+), 41 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index dbcdd22e3d..aeab64a536 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -12,10 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - * Contributing authors: Ajinkya Hire (U of Florida), - * Hendrik Kraß (U of Constance), - * Richard Hennig (U of Florida) - * ---------------------------------------------------------------------- */ + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ #include "pair_uf3_kokkos.h" diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h index 193c65d6de..aacd074e54 100644 --- a/src/KOKKOS/pair_uf3_kokkos.h +++ b/src/KOKKOS/pair_uf3_kokkos.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -12,10 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - * Contributing authors: Ajinkya Hire (U of Florida), - * Hendrik Kraß (U of Constance), - * Richard Hennig (U of Florida) - * ---------------------------------------------------------------------- */ + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ #ifdef PAIR_CLASS // clang-format off diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 4188c51ac0..946c7bbc4a 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -12,10 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - * Contributing authors: Ajinkya Hire (U of Florida), - * Hendrik Kraß (U of Constance), - * Richard Hennig (U of Florida) - * ---------------------------------------------------------------------- */ + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ #include "pair_uf3.h" #include "uf3_pair_bspline.h" diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 54f0e7e2e4..eaa16c745c 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -1,7 +1,7 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -12,10 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - * Contributing authors: Ajinkya Hire(U of Florida), - * Hendrik Kraß (U of Constance), - * Richard Hennig (U of Florida) - * ---------------------------------------------------------------------- */ + Contributing author: Ajinkya Hire (Univ. of Florida), + Hendrik Kraß (Univ. of Constance), + Matthias Rupp (Luxembourg Institute of Science and Technology), + Richard Hennig (Univ of Florida) +---------------------------------------------------------------------- */ #ifdef PAIR_CLASS // clang-format off diff --git a/src/ML-UF3/uf3_bspline_basis2.cpp b/src/ML-UF3/uf3_bspline_basis2.cpp index 8ae1991ce2..fb345cc10b 100644 --- a/src/ML-UF3/uf3_bspline_basis2.cpp +++ b/src/ML-UF3/uf3_bspline_basis2.cpp @@ -1,3 +1,17 @@ +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ + #include "uf3_bspline_basis2.h" #include "utils.h" diff --git a/src/ML-UF3/uf3_bspline_basis2.h b/src/ML-UF3/uf3_bspline_basis2.h index 8551b097b1..423a366fe0 100644 --- a/src/ML-UF3/uf3_bspline_basis2.h +++ b/src/ML-UF3/uf3_bspline_basis2.h @@ -1,9 +1,16 @@ -//De Boor's algorithm @ -//https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html -//For values outside the domain, -//extrapoltaes the left(right) hand side piece of the curve -//Only works for bspline degree upto 3 becuase of definiation of P -// +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ #include "pointers.h" #include diff --git a/src/ML-UF3/uf3_bspline_basis3.cpp b/src/ML-UF3/uf3_bspline_basis3.cpp index f66ac0d1dc..0778ae82a3 100644 --- a/src/ML-UF3/uf3_bspline_basis3.cpp +++ b/src/ML-UF3/uf3_bspline_basis3.cpp @@ -1,3 +1,17 @@ +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ + #include "uf3_bspline_basis3.h" #include "utils.h" diff --git a/src/ML-UF3/uf3_bspline_basis3.h b/src/ML-UF3/uf3_bspline_basis3.h index d29d9b08f1..676c8da453 100644 --- a/src/ML-UF3/uf3_bspline_basis3.h +++ b/src/ML-UF3/uf3_bspline_basis3.h @@ -1,9 +1,17 @@ -//De Boor's algorithm @ -//https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html -//For values outside the domain, -//extrapoltaes the left(right) hand side piece of the curve -//Only works for bspline degree upto 3 becuase of definiation of P -// +// clang-format off +/* ---------------------------------------------------------------------- + lammps - large-scale atomic/molecular massively parallel simulator + https://www.lammps.org/, sandia national laboratories + lammps development team: developers@lammps.org + + copyright (2003) sandia corporation. under the terms of contract + de-ac04-94al85000 with sandia corporation, the u.s. government retains + certain rights in this software. this software is distributed under + the gnu general public license. + + see the readme file in the top-level lammps directory. +------------------------------------------------------------------------- */ + #include "pointers.h" #include diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp index d4c14284f8..b2fab151b1 100644 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + #include "uf3_pair_bspline.h" #include "uf3_bspline_basis2.h" diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h index aa3f1e8c40..4bd4a618b9 100644 --- a/src/ML-UF3/uf3_pair_bspline.h +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -1,19 +1,16 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. + See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -// De Boor's algorithm @ -// https://pages.mtu.edu/~shene/COURSES/cs3621/NOTES/spline/B-spline/de-Boor.html -// For values outside the domain, it exhibits undefined behavior. -// Uses fixed B-Spline degree 3. - #include "pointers.h" #include "uf3_bspline_basis2.h" diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp index 6c5a5a19e7..d9199d301c 100644 --- a/src/ML-UF3/uf3_triplet_bspline.cpp +++ b/src/ML-UF3/uf3_triplet_bspline.cpp @@ -1,3 +1,16 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + #include "uf3_triplet_bspline.h" #include "error.h" #include diff --git a/src/ML-UF3/uf3_triplet_bspline.h b/src/ML-UF3/uf3_triplet_bspline.h index f5cf6a1b92..6c560d8d7e 100644 --- a/src/ML-UF3/uf3_triplet_bspline.h +++ b/src/ML-UF3/uf3_triplet_bspline.h @@ -1,11 +1,13 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. + See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ From 06c4fc6590592bedbf73f068c34db56e6084f2ee Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 17:23:47 -0400 Subject: [PATCH 019/258] Removed LAMMPS errordocs --- src/KOKKOS/pair_uf3_kokkos.h | 13 ------------- src/ML-UF3/pair_uf3.h | 13 ------------- 2 files changed, 26 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h index aacd074e54..15c2832da1 100644 --- a/src/KOKKOS/pair_uf3_kokkos.h +++ b/src/KOKKOS/pair_uf3_kokkos.h @@ -185,16 +185,3 @@ KOKKOS_INLINE_FUNCTION int max(int i, int j) #endif #endif - /* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -*/ diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index eaa16c745c..79627e0def 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -74,16 +74,3 @@ class PairUF3 : public Pair { #endif #endif -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -*/ From b2809996b8ab04754bc2d146d709809009a653ff Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 25 Mar 2024 17:45:06 -0400 Subject: [PATCH 020/258] fixed trailing whitespaces --- doc/src/pair_uf3.rst | 2 +- src/KOKKOS/pair_uf3_kokkos.cpp | 26 +++++++------- src/ML-UF3/pair_uf3.cpp | 62 ++++++++++++++++---------------- src/ML-UF3/uf3_pair_bspline.cpp | 10 +++--- src/ML-UF3/uf3_pair_bspline.h | 2 +- src/ML-UF3/uf3_triplet_bspline.h | 2 +- 6 files changed, 52 insertions(+), 52 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index c6fea0136c..c4c9a5b31f 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -83,7 +83,7 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B If a value of "2" is specified in the :code:`pair_style uf3` command, only the two-body potential files are needed. For 3-body interaction the first atom type is the central atom. We recommend using the :code:`generate_uf3_lammps_pots.py` script (found `here `_) for generating the UF3 LAMMPS potential files from the UF3 JSON potentials. -LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS potential file for multiple interaction. For example- +LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS potential file for multiple interaction. For example- .. code-block:: LAMMPS diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index aeab64a536..38a820a08f 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -71,7 +71,7 @@ template PairUF3Kokkos::~PairUF3Kokkos() } template -template +template void PairUF3Kokkos::destroy_3d(TYPE data, typename TYPE::value_type*** &array) { if (array == nullptr) return; @@ -81,7 +81,7 @@ void PairUF3Kokkos::destroy_3d(TYPE data, typename TYPE::value_type* } template -template +template void PairUF3Kokkos::destroy_4d(TYPE data, typename TYPE::value_type**** &array) { if (array == nullptr) return; @@ -127,10 +127,10 @@ template void PairUF3Kokkos::coeff(int narg, char Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); } //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, - //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, + //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, //neighshort - + //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) //for it create_2b_coefficients(); @@ -147,7 +147,7 @@ void PairUF3Kokkos::allocate() //is created cut_3b is set to point to the host array of k_cutsq //memory->destroy(cut_3b); - memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); //assignment; get the device //view of k_cutsq and assign it to d_cutsq; in the header file we just //decleared d_cutsq's type @@ -208,7 +208,7 @@ template double PairUF3Kokkos::init_one(int i, in template void PairUF3Kokkos::create_coefficients() { coefficients_created = 1; - + /*for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { //Check for knot_spacing type @@ -253,10 +253,10 @@ template void PairUF3Kokkos::create_coefficients( Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); }*/ //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, - //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, + //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, //neighshort - + //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) //for it create_2b_coefficients(); @@ -815,7 +815,7 @@ template void PairUF3Kokkos::compute(int eflag_in //the array from the host memory; this updates d_cutsq also k_cut_3b.template sync(); k_min_cut_3b.template sync(); - + inum = list->inum; const int ignum = inum + list->gnum; NeighListKokkos *k_list = static_cast *>(list); @@ -837,7 +837,7 @@ template void PairUF3Kokkos::compute(int eflag_in int max_neighs = d_neighbors.extent(1); - if (((int)d_neighbors_short.extent(1) != max_neighs) || + if (((int)d_neighbors_short.extent(1) != max_neighs) || ((int)d_neighbors_short.extent(0) != ignum)) { d_neighbors_short = Kokkos::View("UF3::neighbors_short", ignum, max_neighs); } @@ -969,7 +969,7 @@ PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, const tagint jtag = tag[j]; const int jtype = type[j]; - + const X_FLOAT delx = xtmp - x(j, 0); const X_FLOAT dely = ytmp - x(j, 1); const X_FLOAT delz = ztmp - x(j, 2); @@ -979,7 +979,7 @@ PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, const F_FLOAT rij = sqrt(rsq); this->template twobody(itype, jtype, rij, evdwl, fpair); - + fpair = -fpair / rij; fxtmpi += delx * fpair; @@ -1341,7 +1341,7 @@ void PairUF3Kokkos::copy_3d(V &d, T ***h, int m, int n, int o) //device memory //auto h_view = Kokkos::create_mirror_view(tmp); //create_mirror always copies - //the data. create_mirror_view only copies data if the host cannot access the + //the data. create_mirror_view only copies data if the host cannot access the //data auto h_view = Kokkos::create_mirror(tmp); //Create a mirror of the device //view(array) tmp, as deep_copy is only possible for mirror views diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 946c7bbc4a..6b518c7ef1 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -106,7 +106,7 @@ number of elements detected by lammps in the structure are not same\n\ void PairUF3::coeff(int narg, char **arg) { if (!allocated) allocate(); - + if (narg != 3 && narg != 5){ /*error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ older style of specifying UF3 POT files. This style of listing \n\ @@ -194,7 +194,7 @@ void PairUF3::coeff(int narg, char **arg) // open UF3 potential file on all proc for (int i = 2; i < narg; i++) { uf3_read_pot_file(arg[i]); } if (!bsplines_created) create_bsplines(); - + // setflag check needed here for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { @@ -224,7 +224,7 @@ void PairUF3::coeff(int narg, char **arg) for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = + UFBS3b[i][j][k] = uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key]); UFBS3b[i][k][j] = UFBS3b[i][j][k]; } @@ -322,7 +322,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) std::string temp_line = txtfilereader.next_line(1); Tokenizer file_header(temp_line); - + if (file_header.count() != 2) error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ {} word/s",potf_name,file_header.count()); @@ -338,7 +338,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n\ nBody leading_trim trailing_trim type_of_knot_spacing\n\ Found {}",temp_line); - + std::string nbody_on_file = fp2nd_line.next_string(); if (utils::strmatch(nbody_on_file,"2B")) utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n",potf_name); @@ -354,14 +354,14 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) if (trailing_trim != 3) error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ trailing_trim=3\n"); - + std::string knot_type = fp2nd_line.next_string(); if (utils::strmatch(knot_type,"uk")){ utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform\n\ knot spacing\n",potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; - } + } else if (utils::strmatch(knot_type,"nk")){ utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform\n\ knot spacing\n",potf_name); @@ -380,7 +380,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line =>\n\ Rij_CUTOFF NUM_OF_KNOTS\n\ Found {} number/s",fp3rd_line.count()); - + //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[itype][jtype] = fp3rd_line.next_double(); cut[jtype][itype] = cut[itype][jtype]; @@ -389,7 +389,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) temp_line = txtfilereader.next_line(num_knots_2b); ValueTokenizer fp4th_line(temp_line); - + if (fp4th_line.count() != num_knots_2b) error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b,fp4th_line.count()); @@ -418,7 +418,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); n2b_coeff[jtype][itype][k] = n2b_coeff[itype][jtype][k]; } - + if (n2b_knot[itype][jtype].size() != n2b_coeff[itype][jtype].size() + 4) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); @@ -444,7 +444,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name std::string temp_line = txtfilereader.next_line(1); Tokenizer file_header(temp_line); - + if (file_header.count() != 2) error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ {} word/s",potf_name,file_header.count()); @@ -477,7 +477,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name if (trailing_trim != 3) error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ trailing_trim=3\n"); - + std::string knot_type = fp2nd_line.next_string(); if (utils::strmatch(knot_type,"uk")){ utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform\n\ @@ -496,7 +496,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name else error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ Found {} on the 2nd line of {} pot file",knot_type,potf_name); - + temp_line = txtfilereader.next_line(6); ValueTokenizer fp3rd_line(temp_line); @@ -504,7 +504,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line =>\n\ Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ\n\ Found {} number/s",fp3rd_line.count()); - + double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); double cut3b_rik = fp3rd_line.next_double(); @@ -517,10 +517,10 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works \n\ for 2rij=2rik!=rik"); } - + cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); cut_3b_list[itype][ktype] = std::max(cut_3b_list[itype][ktype], cut3b_rik); - + cut_3b[itype][jtype][ktype] = cut3b_rij; cut_3b[itype][ktype][jtype] = cut3b_rik; @@ -531,7 +531,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name if (fp4th_line.count() != num_knots_3b_jk) error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_3b_jk, fp4th_line.count()); - + n3b_knot_matrix[itype][jtype][ktype].resize(3); n3b_knot_matrix[itype][ktype][jtype].resize(3); @@ -545,9 +545,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name n3b_knot_matrix[itype][jtype][ktype][0][i]; } - min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; + min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance - + min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; if (comm->me == 0) utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", @@ -591,12 +591,12 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); for (int i = 0; i < num_knots_3b_ij; i++) { n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][1][i] = + n3b_knot_matrix[itype][ktype][jtype][1][i] = n3b_knot_matrix[itype][jtype][ktype][2][i]; } min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; - //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance + //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; if (comm->me == 0) utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", @@ -619,16 +619,16 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and \n\ coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); - if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) + if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and \n\ coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); - if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) + if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and \n\ coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); coeff_matrix_elements_len = coeff_matrix_dim3; - + std::string key = std::to_string(itype) + std::to_string(jtype) + std::to_string(ktype); n3b_coeff_matrix[key].resize(coeff_matrix_dim1); @@ -949,7 +949,7 @@ void PairUF3::create_bsplines() for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = + UFBS3b[i][j][k] = uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); @@ -1113,7 +1113,7 @@ void PairUF3::compute(int eflag, int vflag) ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && - (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rij >= min_cut_3b[itype][jtype][ktype][2]) && (rik >= min_cut_3b[itype][jtype][ktype][1])) { del_rkj[0] = x[k][0] - x[j][0]; @@ -1247,17 +1247,17 @@ double PairUF3::memory_usage() bytes = 0; - bytes += (double)5*sizeof(double); //num_of_elements, nbody_flag, - //n2body_pot_files, n3body_pot_files, + bytes += (double)5*sizeof(double); //num_of_elements, nbody_flag, + //n2body_pot_files, n3body_pot_files, //tot_pot_files; bytes += (double)5*sizeof(double); //bsplines_created, coeff_matrix_dim1, - //coeff_matrix_dim2, coeff_matrix_dim3, + //coeff_matrix_dim2, coeff_matrix_dim3, //coeff_matrix_elements_len bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ (num_of_elements+1)*sizeof(double); //***setflag_3b - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut + bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ (num_of_elements+1)*sizeof(double); //***cut_3b @@ -1305,7 +1305,7 @@ double PairUF3::memory_usage() } } } - + bytes += (double)(maxshort+1)*sizeof(int); //neighshort, maxshort return bytes; diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp index b2fab151b1..3ecdb2f626 100644 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -28,13 +28,13 @@ uf3_pair_bspline::uf3_pair_bspline() {} // Constructor // Passing vectors by reference uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, - const std::vector &ucoeff_vect, + const std::vector &ucoeff_vect, const int &uknot_spacing_type) { lmp = ulmp; knot_vect = uknot_vect; coeff_vect = ucoeff_vect; - + knot_spacing_type = uknot_spacing_type; if (knot_spacing_type==0){ knot_spacing = knot_vect[4]-knot_vect[3]; @@ -48,10 +48,10 @@ uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &ukno else lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ '1'(non-uniform knots)"); - + knot_vect_size = uknot_vect.size(); coeff_vect_size = ucoeff_vect.size(); - + // Initialize B-Spline Basis Functions for (int i = 0; i < knot_vect.size() - 4; i++) bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); @@ -62,7 +62,7 @@ uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &ukno double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); } - //What we have is a clamped bspline -->i.e value of the bspline curve at the + //What we have is a clamped bspline -->i.e value of the bspline curve at the //knots with multiplicity equal to the degree of bspline is equal to the coefficient // //Therefore for the derivative bspline the very first and last knot needs to be droped diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h index 4bd4a618b9..d10bfb430e 100644 --- a/src/ML-UF3/uf3_pair_bspline.h +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -32,7 +32,7 @@ class uf3_pair_bspline { std::vector dnbspline_bases; int get_starting_index_uniform(double), get_starting_index_nonuniform(double); int (uf3_pair_bspline::*get_starting_index)(double); - //double knot_spacing=0; + //double knot_spacing=0; LAMMPS *lmp; public: diff --git a/src/ML-UF3/uf3_triplet_bspline.h b/src/ML-UF3/uf3_triplet_bspline.h index 6c560d8d7e..642201d879 100644 --- a/src/ML-UF3/uf3_triplet_bspline.h +++ b/src/ML-UF3/uf3_triplet_bspline.h @@ -35,7 +35,7 @@ class uf3_triplet_bspline { int get_starting_index_uniform(const std::vector, int, double, double); int get_starting_index_nonuniform(const std::vector, int, double, double); int (uf3_triplet_bspline::*get_starting_index)(const std::vector, int, double, double); - //double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; + //double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; //double _alignvar(, 8) ret_val[4]; // Force memory alignment on 8 byte boundaries double ret_val[4]; From 4e95db1bb791b69817fd7f83cc77d28d6be3333d Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 26 Mar 2024 12:34:29 -0400 Subject: [PATCH 021/258] Added uf3 details to Commands_pair, Packages_details and Packages_list --- doc/src/Commands_pair.rst | 1 + doc/src/Packages_details.rst | 26 ++++++++++++++++++++++++++ doc/src/Packages_list.rst | 5 +++++ 3 files changed, 32 insertions(+) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 9bbe216dec..b804afdfc0 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -302,6 +302,7 @@ OPT. * :doc:`tip4p/long/soft (o) ` * :doc:`tri/lj ` * :doc:`ufm (got) ` + * :doc:`uf3 (k) ` * :doc:`vashishta (gko) ` * :doc:`vashishta/table (o) ` * :doc:`wf/cut ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..edac1ee3f3 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -84,6 +84,7 @@ page gives those details. * :ref:`ML-QUIP ` * :ref:`ML-RANN ` * :ref:`ML-SNAP ` + * :ref:`ML-UF3 ` * :ref:`MOFFF ` * :ref:`MOLECULE ` * :ref:`MOLFILE ` @@ -1925,6 +1926,31 @@ computes which analyze attributes of the potential. ---------- +.. _PKG-ML-UF3: + +ML-UF3 package +-------------- + +**Contents:** + +A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a +methodology for deriving a highly accurate classical potential which is fast to +evaluate and is fitted to a large archives of quantum mechanical (DFT) data. +The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and +3-body interactions. + +**Authors:** Ajinkya C Hire (University of Florida), +Hendrik Krass (University of Constance), +Matthias Rupp (Luxembourg Institute of Science and Technology), +Richard Hennig (University of Florida) + +**Supporting info:** + +* src/ML-UF3: filenames -> commands +* :doc:`pair_style uf3 ` +* examples/uf3 +* https://github.com/uf3/uf3 + .. _PKG-MOFFF: MOFFF package diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index c0a1164513..e86e43e9ce 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -318,6 +318,11 @@ whether an extra library is needed to build and use the package: - :doc:`pair_style snap ` - snap - no + * - :ref:`ML-UF3 ` + - quantum-fitted ultra fast potentials + - :doc:`pair_style uf3 ` + - uf3 + - no * - :ref:`MOFFF ` - styles for `MOF-FF `_ force field - :doc:`pair_style buck6d/coul/gauss ` From 3a34b3eeafa63d6f9bc721c7dace2c30f489cbc3 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 26 Mar 2024 12:35:30 -0400 Subject: [PATCH 022/258] Added uf3 examples to the examples directory --- examples/README | 1 + examples/uf3/README.md | 4 ++++ examples/uf3/in.uf3.2b.W | 46 +++++++++++++++++++++++++++++++++++++++ examples/uf3/in.uf3.3b.W | 47 ++++++++++++++++++++++++++++++++++++++++ 4 files changed, 98 insertions(+) create mode 100644 examples/uf3/README.md create mode 100644 examples/uf3/in.uf3.2b.W create mode 100644 examples/uf3/in.uf3.3b.W diff --git a/examples/README b/examples/README index 62a09f654d..a68ab9fe66 100644 --- a/examples/README +++ b/examples/README @@ -116,6 +116,7 @@ template: examples for using atom_style template and comparing to atom style mol tersoff: regression test input for Tersoff variants threebody: regression test input for a variety of threebody potentials ttm: two-temeperature model examples +uf3: examples for using uf3 potentials vashishta: models using the Vashishta potential voronoi: Voronoi tesselation via compute voronoi/atom command wall: use of reflective walls with different stochastic models diff --git a/examples/uf3/README.md b/examples/uf3/README.md new file mode 100644 index 0000000000..cfbe0b6cc2 --- /dev/null +++ b/examples/uf3/README.md @@ -0,0 +1,4 @@ +This directory contains a variety of tests for the ML-UF3 package. These include: + +in.uf3.3b.W # UF3 2-body and 3-body potential +in.uf3.2b.W # UF3 2-body potential diff --git a/examples/uf3/in.uf3.2b.W b/examples/uf3/in.uf3.2b.W new file mode 100644 index 0000000000..038189f0c7 --- /dev/null +++ b/examples/uf3/in.uf3.2b.W @@ -0,0 +1,46 @@ +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 2 1 +pair_coeff 1 1 W_W + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} diff --git a/examples/uf3/in.uf3.3b.W b/examples/uf3/in.uf3.3b.W new file mode 100644 index 0000000000..fa14b1347c --- /dev/null +++ b/examples/uf3/in.uf3.3b.W @@ -0,0 +1,47 @@ +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 3 1 +pair_coeff 1 1 W_W +pair_coeff 3b 1 1 1 W_W_W + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} From ff39a03e838018611bb423e3e3681efd35daf016 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 26 Mar 2024 13:14:32 -0400 Subject: [PATCH 023/258] Removed trailing whitespaces --- doc/src/Packages_details.rst | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index edac1ee3f3..fa1ddf0a39 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1933,15 +1933,15 @@ ML-UF3 package **Contents:** -A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a +A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a methodology for deriving a highly accurate classical potential which is fast to evaluate and is fitted to a large archives of quantum mechanical (DFT) data. -The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and +The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and 3-body interactions. **Authors:** Ajinkya C Hire (University of Florida), -Hendrik Krass (University of Constance), -Matthias Rupp (Luxembourg Institute of Science and Technology), +Hendrik Krass (University of Constance), +Matthias Rupp (Luxembourg Institute of Science and Technology), Richard Hennig (University of Florida) **Supporting info:** @@ -1949,7 +1949,7 @@ Richard Hennig (University of Florida) * src/ML-UF3: filenames -> commands * :doc:`pair_style uf3 ` * examples/uf3 -* https://github.com/uf3/uf3 +* https://github.com/uf3/uf3 .. _PKG-MOFFF: From dc0b0d8be82c70131ba12e90c35bea12e422b520 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 26 Mar 2024 13:18:26 -0400 Subject: [PATCH 024/258] Added example potential files for W --- examples/uf3/W_W | 7 ++++ examples/uf3/W_W_W | 89 ++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 96 insertions(+) create mode 100644 examples/uf3/W_W create mode 100644 examples/uf3/W_W_W diff --git a/examples/uf3/W_W b/examples/uf3/W_W new file mode 100644 index 0000000000..4197457323 --- /dev/null +++ b/examples/uf3/W_W @@ -0,0 +1,7 @@ +#UF3 POT +2B 0 3 uk +5.5 22 +0.001 0.001 0.001 0.001 0.36759999999999998 0.73419999999999996 1.1007999999999998 1.4673999999999998 1.8339999999999999 2.2005999999999997 2.5671999999999997 2.9337999999999997 3.3003999999999998 3.6669999999999998 4.0335999999999999 4.4001999999999999 4.7667999999999999 5.1334 5.5 5.5 5.5 5.5 +18 +85.256465889606673 85.256465889606673 60.118514370108457 39.372994322346095 23.019905746319598 11.095292589050336 2.5770289203919474 -0.21591409154943711 -0.41582603147952274 -0.29361205978352245 -0.23467230507950282 -0.13083777191249607 -0.031024404500506326 -0.059144784016542738 -0.037145211195670137 0 0 0 +# diff --git a/examples/uf3/W_W_W b/examples/uf3/W_W_W new file mode 100644 index 0000000000..b0b9fd5542 --- /dev/null +++ b/examples/uf3/W_W_W @@ -0,0 +1,89 @@ +#UF3 POT +3B 0 3 uk +7.0 3.5 3.5 19 13 13 +1.5 1.5 1.5 1.5 1.9583333333333333 2.4166666666666665 2.875 3.333333333333333 3.7916666666666665 4.25 4.708333333333333 5.1666666666666661 5.625 6.083333333333333 6.5416666666666661 7 7 7 7 +1.5 1.5 1.5 1.5 1.8333333333333333 2.1666666666666665 2.5 2.833333333333333 3.1666666666666665 3.5 3.5 3.5 3.5 +1.5 1.5 1.5 1.5 1.8333333333333333 2.1666666666666665 2.5 2.833333333333333 3.1666666666666665 3.5 3.5 3.5 3.5 +9 9 15 +-1.0025267383014886e-06 1.627666892216261e-10 8.48457178601592e-09 1.0410120456668556e-08 1.1330088302187643e-06 1.4224457260740182e-05 3.749471162873949e-05 3.695233634472074e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +4.922778833696604e-05 -1.0222423928319826e-06 -4.8075020979943344e-05 -3.8518708184701e-05 -9.794643241404816e-06 -5.109554485113297e-07 -4.104591531909916e-10 5.419385825688335e-09 2.3261619203718816e-06 0.0 0.0 0.0 0.0 0.0 0.0 +2.829068261701631e-05 3.3565662462635585e-05 -4.4282774329572976e-05 5.3019338472701156e-05 1.656981200092865e-05 5.764723793849365e-06 8.90212763080714e-06 -1.266718085517006e-06 2.431925564724538e-06 -3.3416793274446366e-07 0.0 0.0 0.0 0.0 0.0 +9.661425891180097e-09 1.1180525909838732e-07 7.372128540386131e-06 9.39083445715028e-06 1.0838653682096786e-05 9.806075321172179e-05 7.23071321840456e-05 0.00011393368280907902 7.532201192649856e-05 1.4915718900782886e-05 0.0 0.0 0.0 0.0 0.0 +4.674109331563019e-07 -5.406616138544008e-09 2.0217516565542138e-08 5.815480232140697e-06 2.377543599749233e-05 4.214830983861595e-05 -7.397778428926203e-05 7.061700585974997e-05 3.398811616466058e-05 3.0440209444922143e-05 0.00013514584901612643 0.0 0.0 0.0 0.0 +-2.18344999249825e-05 -0.00011697904895508256 -5.553581955175406e-06 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2024 06:28:23 -0400 Subject: [PATCH 025/258] add ML-UF3 to compatible CMake preset files --- cmake/presets/all_off.cmake | 1 + cmake/presets/all_on.cmake | 1 + cmake/presets/mingw-cross.cmake | 1 + cmake/presets/most.cmake | 1 + cmake/presets/windows.cmake | 1 + 5 files changed, 5 insertions(+) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index e078879f70..c82eb568bf 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -60,6 +60,7 @@ set(ALL_PACKAGES ML-QUIP ML-RANN ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 3f44a863f7..d909b6aca7 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -62,6 +62,7 @@ set(ALL_PACKAGES ML-QUIP ML-RANN ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index f3565668b2..8fdce0512f 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -50,6 +50,7 @@ set(WIN_PACKAGES ML-POD ML-RANN ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 2356e24764..2ed7cbcaac 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -45,6 +45,7 @@ set(ALL_PACKAGES ML-IAP ML-POD ML-SNAP + ML-UF3 MOFFF MOLECULE OPENMP diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 9655134e7f..d47e1077e8 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -42,6 +42,7 @@ set(WIN_PACKAGES ML-IAP ML-POD ML-SNAP + ML-UF3 MOFFF MOLECULE MOLFILE From f9a0ec83b4ac1244192daf3efad8ae50d34db3d8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 06:28:35 -0400 Subject: [PATCH 026/258] update .gitignore --- src/.gitignore | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 88bb80fdc5..b0d5339054 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -169,6 +169,17 @@ /rann_*.cpp /rann_*.h +/pair_uf3.cpp +/pair_uf3.h +/uf3_bspline_basis2.cpp +/uf3_bspline_basis2.h +/uf3_bspline_basis3.cpp +/uf3_bspline_basis3.h +/uf3_pair_bspline.cpp +/uf3_pair_bspline.h +/uf3_triplet_bspline.cpp +/uf3_triplet_bspline.h + /compute_test_nbl.cpp /compute_test_nbl.h /pair_multi_lucy.cpp From 0d7c41b1c347934bcd9f334cab46fa004e83b34f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 06:30:20 -0400 Subject: [PATCH 027/258] update code owners list --- .github/CODEOWNERS | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index ed37fa80b9..e1d22a1732 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -38,6 +38,7 @@ src/ML-HDNNP/* @singraber src/ML-IAP/* @athomps src/ML-PACE/* @yury-lysogorskiy src/ML-POD/* @exapde +src/ML-UF3/* @monk-04 src/MOFFF/* @hheenen src/MOLFILE/* @akohlmey src/NETCDF/* @pastewka From 7323364d1dbb751e76f976b3ad2e35b4a0d2b94d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 06:35:19 -0400 Subject: [PATCH 028/258] move examples --- examples/{ => PACKAGES}/uf3/README.md | 0 examples/{ => PACKAGES}/uf3/W_W | 0 examples/{ => PACKAGES}/uf3/W_W_W | 0 examples/{ => PACKAGES}/uf3/in.uf3.2b.W | 0 examples/{ => PACKAGES}/uf3/in.uf3.3b.W | 0 examples/README | 1 - 6 files changed, 1 deletion(-) rename examples/{ => PACKAGES}/uf3/README.md (100%) rename examples/{ => PACKAGES}/uf3/W_W (100%) rename examples/{ => PACKAGES}/uf3/W_W_W (100%) rename examples/{ => PACKAGES}/uf3/in.uf3.2b.W (100%) rename examples/{ => PACKAGES}/uf3/in.uf3.3b.W (100%) diff --git a/examples/uf3/README.md b/examples/PACKAGES/uf3/README.md similarity index 100% rename from examples/uf3/README.md rename to examples/PACKAGES/uf3/README.md diff --git a/examples/uf3/W_W b/examples/PACKAGES/uf3/W_W similarity index 100% rename from examples/uf3/W_W rename to examples/PACKAGES/uf3/W_W diff --git a/examples/uf3/W_W_W b/examples/PACKAGES/uf3/W_W_W similarity index 100% rename from examples/uf3/W_W_W rename to examples/PACKAGES/uf3/W_W_W diff --git a/examples/uf3/in.uf3.2b.W b/examples/PACKAGES/uf3/in.uf3.2b.W similarity index 100% rename from examples/uf3/in.uf3.2b.W rename to examples/PACKAGES/uf3/in.uf3.2b.W diff --git a/examples/uf3/in.uf3.3b.W b/examples/PACKAGES/uf3/in.uf3.3b.W similarity index 100% rename from examples/uf3/in.uf3.3b.W rename to examples/PACKAGES/uf3/in.uf3.3b.W diff --git a/examples/README b/examples/README index a68ab9fe66..62a09f654d 100644 --- a/examples/README +++ b/examples/README @@ -116,7 +116,6 @@ template: examples for using atom_style template and comparing to atom style mol tersoff: regression test input for Tersoff variants threebody: regression test input for a variety of threebody potentials ttm: two-temeperature model examples -uf3: examples for using uf3 potentials vashishta: models using the Vashishta potential voronoi: Voronoi tesselation via compute voronoi/atom command wall: use of reflective walls with different stochastic models From fda433a7ee02928e5dc7a756cdec27764fac075f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 06:53:03 -0400 Subject: [PATCH 029/258] reformat and fix spelling and related issues --- doc/src/Packages_details.rst | 10 +- doc/src/pair_uf3.rst | 107 +++++++++++++++----- doc/utils/sphinx-config/false_positives.txt | 6 ++ 3 files changed, 94 insertions(+), 29 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index fa1ddf0a39..1ac8818c42 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1933,11 +1933,11 @@ ML-UF3 package **Contents:** -A pair style for the Ultra-Fast Forcefield potentials (UF3). UF3 is a -methodology for deriving a highly accurate classical potential which is fast to -evaluate and is fitted to a large archives of quantum mechanical (DFT) data. -The use of bspline basis set in UF3 enables the rapid evaluation of 2-body and -3-body interactions. +A pair style for the ultra-fast force field potentials (UF3). UF3 is a +methodology for deriving a highly accurate classical potential which is +fast to evaluate and is fitted to a large archives of quantum mechanical +(DFT) data. The use of b-spline basis set in UF3 enables the rapid +evaluation of 2-body and 3-body interactions. **Authors:** Ajinkya C Hire (University of Florida), Hendrik Krass (University of Constance), diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index c4c9a5b31f..38122bc982 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -17,11 +17,9 @@ Syntax .. parsed-literal:: - BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values- 2 or 3 + BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values: 2 or 3 NumAtomType = Number of atoms types in the simulation - - Examples """""""" @@ -50,7 +48,12 @@ Examples Description """"""""""" -The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) ` potential, a machine-learning interatomic potential. In UF3, the total energy of the system is defined via two- and three-body interactions: +.. versionadded:: TBD + +The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) +` potential, a machine-learning interatomic potential. In UF3, +the total energy of the system is defined via two- and three-body +interactions: .. math:: @@ -58,15 +61,29 @@ The *uf3* style computes the :ref:`Ultra-Fast Force Fields (UF3) ` potent V_2(r_{ij}) & = \sum_{n=0}^N c_n B_n(r_{ij}) \\ V_3 (r_{ij},r_{ik},r_{jk}) & = \sum_{l=0}^{N_l} \sum_{m=0}^{N_m} \sum_{n=0}^{N_n} c_{l,m,n} B_l(r_{ij}) B_m(r_{ik}) B_n(r_{jk}) -where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the two- and three-body interactions, respectively. For the two-body the summation is over all neighbours J and for the three-body the summation is over all neighbors J and K of atom I within a cutoff distance determined from the potential files. :math:`B_n(r_{ij})` are the cubic bspline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and :math:`N_n` denote the number of basis functions per spline or tensor spline dimension. +where :math:`V_2(r_{ij})` and :math:`V_3 (r_{ij},r_{ik},r_{jk})` are the +two- and three-body interactions, respectively. For the two-body the +summation is over all neighbors J and for the three-body the summation +is over all neighbors J and K of atom I within a cutoff distance +determined from the potential files. :math:`B_n(r_{ij})` are the cubic +b-spline basis, :math:`c_n` and :math:`c_{l,m,n}` are the machine-learned +interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and +:math:`N_n` denote the number of basis functions per spline or tensor +spline dimension. -The UF3 LAMMPS potential files are provided using multiple pair_coeff commands. A single UF3 LAMMPS potential file contains information about one particular interaction only. +The UF3 LAMMPS potential files are provided using multiple pair_coeff +commands. A single UF3 LAMMPS potential file contains information about +one particular interaction only. .. note:: - Unlike other MANYBODY and ML potentials in LAMMPS, the atom type for which the specified potential file should be used for is not determined from the potential file, but is rather determined from the user provided atom type numbers after pair_coeff. + Unlike other MANYBODY and ML potentials in LAMMPS, the atom type for + which the specified potential file should be used for is not + determined from the potential file, but is rather determined from the + user provided atom type numbers after pair_coeff. -As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B'), the pair_coeff command will be- +As an example, if a LAMMPS simulation contains 2 atom types (elements +'A' and 'B'), the pair_coeff command will be: .. code-block:: LAMMPS @@ -81,9 +98,15 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B pair_coeff 3b 2 1 2 B_A_B pair_coeff 3b 2 2 2 B_B_B -If a value of "2" is specified in the :code:`pair_style uf3` command, only the two-body potential files are needed. For 3-body interaction the first atom type is the central atom. We recommend using the :code:`generate_uf3_lammps_pots.py` script (found `here `_) for generating the UF3 LAMMPS potential files from the UF3 JSON potentials. +If a value of "2" is specified in the :code:`pair_style uf3` command, +only the two-body potential files are needed. For 3-body interaction the +first atom type is the central atom. We recommend using the +:code:`generate_uf3_lammps_pots.py` script (found `here +`_) for +generating the UF3 LAMMPS potential files from the UF3 JSON potentials. -LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS potential file for multiple interaction. For example- +LAMMPS wild-card character "*" can also be used to specify a single UF3 +LAMMPS potential file for multiple interaction. For example- .. code-block:: LAMMPS @@ -92,10 +115,18 @@ LAMMPS wild-card character "*" can also be used to specify a single UF3 LAMMPS p pair_coeff 3b 1 * * A_A_A pair_coeff 3b 2 * * B_B_B -The file A_A will be used for 2-body interaction between atom types 1-1, 1-2 and 2-2; file A_A_A will be used 3-body interaction for atom types 1-1-1, 1-1-2, 1-2-2; and so on. Note, using a single interaction file for all types of interactions is **not** the recommended way of using :code:`pair_style uf3` and will often lead to **incorrect results**. +The file A_A will be used for 2-body interaction between atom types 1-1, +1-2 and 2-2; file A_A_A will be used 3-body interaction for atom types +1-1-1, 1-1-2, 1-2-2; and so on. Note, using a single interaction file +for all types of interactions is **not** the recommended way of using +:code:`pair_style uf3` and will often lead to **incorrect results**. +---------- -UF3 LAMMPS potential files in the *potentials* directory of the LAMMPS distribution have a ".uf3" suffix. All UF3 LAMMPS potential files should start with :code:`#UF3 POT` and end with :code:`#` characters. Following shows the format of a generic 2-body UF3 LAMMPS potential file- +UF3 LAMMPS potential files in the *potentials* directory of the LAMMPS +distribution have a ".uf3" suffix. All UF3 LAMMPS potential files should +start with :code:`#UF3 POT` and end with :code:`#` characters. Following +shows the format of a generic 2-body UF3 LAMMPS potential file- .. code-block:: LAMMPS @@ -134,38 +165,66 @@ The format of a generic 3-body UF3 LAMMPS potential file is as follow- . # -Similar to the 2-body potential file, the third line sets the cutoffs and length of the knots. The cutoff distance between atom-type I and J is :code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and between J and K is :code:`Rjk_CUTOFF`. +Similar to the 2-body potential file, the third line sets the cutoffs +and length of the knots. The cutoff distance between atom-type I and J +is :code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and +between J and K is :code:`Rjk_CUTOFF`. .. note:: - The current implementation only works for UF3 potentials with cutoff distances for 3-body interactions that follows :code:`2Rij_CUTOFF=2Rik_CUTOFF=Rjk_CUTOFF` relation. + The current implementation only works for UF3 potentials with cutoff + distances for 3-body interactions that follows + :code:`2Rij_CUTOFF=2Rik_CUTOFF=Rjk_CUTOFF` relation. -The :code:`BSPLINE_KNOTS_FOR_JK`, :code:`BSPLINE_KNOTS_FOR_IK`, and :code:`BSPLINE_KNOTS_FOR_IJ` lines (note the order) contain the knots in increasing order for atoms J and K, I and K, and atoms I and J respectively. The number of knots is defined by the :code:`NUM_OF_KNOTS_*` characters in the previous line. -The shape of the coefficient matrix is defined on the :code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` line followed by the columns of the coefficient matrix, one per line, as shown above. For example, if the coefficient matrix has the shape of 8x8x13, then :code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` will be :code:`8 8 13` followed by 64 (8x8) lines each containing 13 coefficients seperated by space. +The :code:`BSPLINE_KNOTS_FOR_JK`, :code:`BSPLINE_KNOTS_FOR_IK`, and +:code:`BSPLINE_KNOTS_FOR_IJ` lines (note the order) contain the knots in +increasing order for atoms J and K, I and K, and atoms I and J +respectively. The number of knots is defined by the +:code:`NUM_OF_KNOTS_*` characters in the previous line. The shape of +the coefficient matrix is defined on the +:code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` line followed by the columns of +the coefficient matrix, one per line, as shown above. For example, if +the coefficient matrix has the shape of 8x8x13, then +:code:`SHAPE_OF_COEFF_MATRIX[I][J][K]` will be :code:`8 8 13` followed +by 64 (8x8) lines each containing 13 coefficients separated by space. +---------- + +.. include:: accel_styles.rst + +---------- Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as described above from values in the potential file. +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS as described +above from values in the potential file. -This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. -This pair style does not write its information to :doc:`binary restart files `, since it is stored in potential files. +This pair style does not write its information to :doc:`binary restart +files `, since it is stored in potential files. -This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the *inner*, *middle*, *outer* keywords. - -The single() function of 'uf3' pair style only return the 2-body interaction energy. +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. Restrictions """""""""""" -The 'uf3' pair style is part of the ML-UF3 package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +The 'uf3' pair style is part of the ML-UF3 package. It is only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. This pair style requires the :doc:`newton ` setting to be "on". -The UF3 LAMMPS potential files provided with LAMMPS (see the potentials directory) are parameterized for metal :doc:`units `. +The UF3 LAMMPS potential files provided with LAMMPS (see the potentials +directory) are parameterized for metal :doc:`units `. +The single() function of 'uf3' pair style only return the 2-body +interaction energy. Related commands """""""""""""""" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 04ea69575a..3e548f3aa8 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1407,6 +1407,7 @@ Hendrik Henin Henkelman Henkes +Hennig henrich Henrich Hermitian @@ -1567,6 +1568,7 @@ interlayer intermolecular interoperable Interparticle +interpretable interstitials intertube Intr @@ -1786,6 +1788,7 @@ Koziol Kp kradius Kraker +Krass Kraus Kremer Kress @@ -3226,6 +3229,7 @@ Rudranarayan Rudzinski Runge runtime +Rupp Rutuparna rx rxd @@ -3771,6 +3775,8 @@ uChem uCond uef UEF +uf +uf3 ufm Uhlenbeck Ui From 713b308a996c9d2c2c99e6787054621cc159bc7c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 07:25:36 -0400 Subject: [PATCH 030/258] update ML-UF3 examples --- examples/PACKAGES/uf3/{W_W => W_W.uf3} | 0 examples/PACKAGES/uf3/{W_W_W => W_W_W.uf3} | 0 examples/PACKAGES/uf3/in.uf3.2b.W | 2 +- examples/PACKAGES/uf3/in.uf3.3b.W | 4 +- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 122 ++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 122 ++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 132 ++++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 132 ++++++++++++++++++ 8 files changed, 511 insertions(+), 3 deletions(-) rename examples/PACKAGES/uf3/{W_W => W_W.uf3} (100%) rename examples/PACKAGES/uf3/{W_W_W => W_W_W.uf3} (100%) create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 create mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 diff --git a/examples/PACKAGES/uf3/W_W b/examples/PACKAGES/uf3/W_W.uf3 similarity index 100% rename from examples/PACKAGES/uf3/W_W rename to examples/PACKAGES/uf3/W_W.uf3 diff --git a/examples/PACKAGES/uf3/W_W_W b/examples/PACKAGES/uf3/W_W_W.uf3 similarity index 100% rename from examples/PACKAGES/uf3/W_W_W rename to examples/PACKAGES/uf3/W_W_W.uf3 diff --git a/examples/PACKAGES/uf3/in.uf3.2b.W b/examples/PACKAGES/uf3/in.uf3.2b.W index 038189f0c7..29510ea5b1 100644 --- a/examples/PACKAGES/uf3/in.uf3.2b.W +++ b/examples/PACKAGES/uf3/in.uf3.2b.W @@ -25,7 +25,7 @@ mass 1 183.84 # # ============= set pair style pair_style uf3 2 1 -pair_coeff 1 1 W_W +pair_coeff 1 1 W_W.uf3 # # ============= Setup output diff --git a/examples/PACKAGES/uf3/in.uf3.3b.W b/examples/PACKAGES/uf3/in.uf3.3b.W index fa14b1347c..e66b38aa83 100644 --- a/examples/PACKAGES/uf3/in.uf3.3b.W +++ b/examples/PACKAGES/uf3/in.uf3.3b.W @@ -25,8 +25,8 @@ mass 1 183.84 # # ============= set pair style pair_style uf3 3 1 -pair_coeff 1 1 W_W -pair_coeff 3b 1 1 1 W_W_W +pair_coeff 1 1 W_W.uf3 +pair_coeff 3b 1 1 1 W_W_W.uf3 # # ============= Setup output diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 new file mode 100644 index 0000000000..bd4eb61bcd --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -0,0 +1,122 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 2 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.9097145 0 -4.8712394 -398022.13 + 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 + 20 289.88359 -4.908417 0 -4.8712393 -397922.72 + 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 + 40 261.57286 -4.904786 0 -4.8712392 -397731.28 + 50 242.14207 -4.902294 0 -4.8712392 -397640.01 + 60 220.31079 -4.899494 0 -4.8712391 -397572.33 + 70 197.03391 -4.8965087 0 -4.871239 -397551.93 + 80 173.31044 -4.893466 0 -4.8712389 -397601.62 + 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 + 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 +Loop time of 0.0344773 on 1 procs for 100 steps with 128 atoms + +Performance: 125.300 ns/day, 0.192 hours/ns, 2900.463 timesteps/s, 371.259 katom-step/s +98.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.033145 | 0.033145 | 0.033145 | 0.0 | 96.14 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00071163 | 0.00071163 | 0.00071163 | 0.0 | 2.06 +Output | 0.0002018 | 0.0002018 | 0.0002018 | 0.0 | 0.59 +Modify | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.51 +Other | | 0.0002413 | | | 0.70 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1113 ave 1113 max 1113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8192 ave 8192 max 8192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 new file mode 100644 index 0000000000..4d42ef0016 --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 2 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.9097145 0 -4.8712394 -398022.13 + 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 + 20 289.88359 -4.908417 0 -4.8712393 -397922.72 + 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 + 40 261.57286 -4.904786 0 -4.8712392 -397731.28 + 50 242.14207 -4.902294 0 -4.8712392 -397640.01 + 60 220.31079 -4.899494 0 -4.8712391 -397572.33 + 70 197.03391 -4.8965087 0 -4.871239 -397551.93 + 80 173.31044 -4.893466 0 -4.8712389 -397601.62 + 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 + 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 +Loop time of 0.0111207 on 4 procs for 100 steps with 128 atoms + +Performance: 388.463 ns/day, 0.062 hours/ns, 8992.202 timesteps/s, 1.151 Matom-step/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0087312 | 0.008777 | 0.0088396 | 0.0 | 78.92 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0019835 | 0.0020323 | 0.0020742 | 0.1 | 18.27 +Output | 7.6664e-05 | 8.1924e-05 | 9.4556e-05 | 0.0 | 0.74 +Modify | 5.4618e-05 | 5.8768e-05 | 6.2489e-05 | 0.0 | 0.53 +Other | | 0.0001708 | | | 1.54 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 697 ave 697 max 697 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2048 ave 2048 max 2048 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 new file mode 100644 index 0000000000..ad6c138b96 --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -0,0 +1,132 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 3 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing +pair_coeff 3b 1 1 1 W_W_W.uf3 + +UF3: Opening W_W_W.uf3 file +UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 +UF3: File W_W_W.uf3 contains 3-body UF3 potential +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform + knot spacing +UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.3916353 0 -4.3531602 -21224 + 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 + 20 272.60651 -4.3881219 0 -4.35316 -21038.525 + 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 + 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 + 50 159.06853 -4.3735596 0 -4.353159 -19996.634 + 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 + 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 + 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 + 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 + 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 +Loop time of 0.486699 on 1 procs for 100 steps with 128 atoms + +Performance: 8.876 ns/day, 2.704 hours/ns, 205.466 timesteps/s, 26.300 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 99.69 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00082659 | 0.00082659 | 0.00082659 | 0.0 | 0.17 +Output | 0.00014676 | 0.00014676 | 0.00014676 | 0.0 | 0.03 +Modify | 0.00025566 | 0.00025566 | 0.00025566 | 0.0 | 0.05 +Other | | 0.0002862 | | | 0.06 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1113 ave 1113 max 1113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8192 ave 8192 max 8192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 new file mode 100644 index 0000000000..56ab30c270 --- /dev/null +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -0,0 +1,132 @@ +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.187 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.187 +Lattice spacing in x,y,z = 3.187 3.187 3.187 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) + create_atoms CPU = 0.000 seconds + +mass 1 183.84 + +# # ============= set pair style + +pair_style uf3 3 1 +pair_coeff 1 1 W_W.uf3 + +UF3: Opening W_W.uf3 file +UF3: W_W.uf3 file should contain UF3 potential for 1 1 +UF3: File W_W.uf3 contains 2-body UF3 potential +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform + knot spacing +pair_coeff 3b 1 1 1 W_W_W.uf3 + +UF3: Opening W_W_W.uf3 file +UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 +UF3: File W_W_W.uf3 contains 3-body UF3 potential +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform + knot spacing +UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 +UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.3916353 0 -4.3531602 -21224 + 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 + 20 272.60651 -4.3881219 0 -4.35316 -21038.525 + 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 + 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 + 50 159.06853 -4.3735596 0 -4.353159 -19996.634 + 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 + 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 + 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 + 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 + 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 +Loop time of 0.133856 on 4 procs for 100 steps with 128 atoms + +Performance: 32.273 ns/day, 0.744 hours/ns, 747.069 timesteps/s, 95.625 katom-step/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1196 | 0.1221 | 0.12575 | 0.7 | 91.22 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0074076 | 0.011068 | 0.01359 | 2.4 | 8.27 +Output | 0.00013888 | 0.00015365 | 0.00018854 | 0.0 | 0.11 +Modify | 0.00010546 | 0.00011783 | 0.00013025 | 0.0 | 0.09 +Other | | 0.0004172 | | | 0.31 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 697 ave 697 max 697 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2048 ave 2048 max 2048 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8192 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 From fca23dac72bddfcb34d3cbfc91b9a0deac2db1f2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2024 07:26:43 -0400 Subject: [PATCH 031/258] some style cleanup and simplified pair_style and pair_coeff input --- examples/PACKAGES/uf3/in.uf3.2b.W | 2 +- examples/PACKAGES/uf3/in.uf3.3b.W | 2 +- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 22 +-- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 22 +-- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 24 +-- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 24 +-- src/ML-UF3/pair_uf3.cpp | 185 ++++-------------- 7 files changed, 84 insertions(+), 197 deletions(-) diff --git a/examples/PACKAGES/uf3/in.uf3.2b.W b/examples/PACKAGES/uf3/in.uf3.2b.W index 29510ea5b1..bff3529e9c 100644 --- a/examples/PACKAGES/uf3/in.uf3.2b.W +++ b/examples/PACKAGES/uf3/in.uf3.2b.W @@ -24,7 +24,7 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 2 1 +pair_style uf3 2 pair_coeff 1 1 W_W.uf3 diff --git a/examples/PACKAGES/uf3/in.uf3.3b.W b/examples/PACKAGES/uf3/in.uf3.3b.W index e66b38aa83..9ca29293b5 100644 --- a/examples/PACKAGES/uf3/in.uf3.3b.W +++ b/examples/PACKAGES/uf3/in.uf3.3b.W @@ -24,7 +24,7 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 3 1 +pair_style uf3 3 pair_coeff 1 1 W_W.uf3 pair_coeff 3b 1 1 1 W_W_W.uf3 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 index bd4eb61bcd..4dee5c5942 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -39,10 +39,8 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 2 1 +pair_style uf3 2 pair_coeff 1 1 W_W.uf3 - -UF3: Opening W_W.uf3 file UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential UF3: File W_W.uf3 contains 2-body UF3 potential with uniform @@ -91,20 +89,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0344773 on 1 procs for 100 steps with 128 atoms +Loop time of 0.0345905 on 1 procs for 100 steps with 128 atoms -Performance: 125.300 ns/day, 0.192 hours/ns, 2900.463 timesteps/s, 371.259 katom-step/s -98.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 124.890 ns/day, 0.192 hours/ns, 2890.965 timesteps/s, 370.044 katom-step/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.033145 | 0.033145 | 0.033145 | 0.0 | 96.14 +Pair | 0.03333 | 0.03333 | 0.03333 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00071163 | 0.00071163 | 0.00071163 | 0.0 | 2.06 -Output | 0.0002018 | 0.0002018 | 0.0002018 | 0.0 | 0.59 -Modify | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.51 -Other | | 0.0002413 | | | 0.70 +Comm | 0.00068797 | 0.00068797 | 0.00068797 | 0.0 | 1.99 +Output | 0.00015217 | 0.00015217 | 0.00015217 | 0.0 | 0.44 +Modify | 0.00019786 | 0.00019786 | 0.00019786 | 0.0 | 0.57 +Other | | 0.0002224 | | | 0.64 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 index 4d42ef0016..10936a977c 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -39,10 +39,8 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 2 1 +pair_style uf3 2 pair_coeff 1 1 W_W.uf3 - -UF3: Opening W_W.uf3 file UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential UF3: File W_W.uf3 contains 2-body UF3 potential with uniform @@ -91,20 +89,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0111207 on 4 procs for 100 steps with 128 atoms +Loop time of 0.0104225 on 4 procs for 100 steps with 128 atoms -Performance: 388.463 ns/day, 0.062 hours/ns, 8992.202 timesteps/s, 1.151 Matom-step/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 414.488 ns/day, 0.058 hours/ns, 9594.626 timesteps/s, 1.228 Matom-step/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0087312 | 0.008777 | 0.0088396 | 0.0 | 78.92 +Pair | 0.0076422 | 0.0077975 | 0.0081692 | 0.2 | 74.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0019835 | 0.0020323 | 0.0020742 | 0.1 | 18.27 -Output | 7.6664e-05 | 8.1924e-05 | 9.4556e-05 | 0.0 | 0.74 -Modify | 5.4618e-05 | 5.8768e-05 | 6.2489e-05 | 0.0 | 0.53 -Other | | 0.0001708 | | | 1.54 +Comm | 0.001954 | 0.0022765 | 0.0024447 | 0.4 | 21.84 +Output | 7.7086e-05 | 8.2565e-05 | 9.3188e-05 | 0.0 | 0.79 +Modify | 4.8524e-05 | 5.011e-05 | 5.1759e-05 | 0.0 | 0.48 +Other | | 0.0002159 | | | 2.07 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 index ad6c138b96..3e95eb6055 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -39,17 +39,13 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 3 1 +pair_style uf3 3 pair_coeff 1 1 W_W.uf3 - -UF3: Opening W_W.uf3 file UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing pair_coeff 3b 1 1 1 W_W_W.uf3 - -UF3: Opening W_W_W.uf3 file UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 UF3: File W_W_W.uf3 contains 3-body UF3 potential UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform @@ -101,20 +97,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.486699 on 1 procs for 100 steps with 128 atoms +Loop time of 0.478107 on 1 procs for 100 steps with 128 atoms -Performance: 8.876 ns/day, 2.704 hours/ns, 205.466 timesteps/s, 26.300 katom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 9.036 ns/day, 2.656 hours/ns, 209.158 timesteps/s, 26.772 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 99.69 +Pair | 0.47649 | 0.47649 | 0.47649 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00082659 | 0.00082659 | 0.00082659 | 0.0 | 0.17 -Output | 0.00014676 | 0.00014676 | 0.00014676 | 0.0 | 0.03 -Modify | 0.00025566 | 0.00025566 | 0.00025566 | 0.0 | 0.05 -Other | | 0.0002862 | | | 0.06 +Comm | 0.00082433 | 0.00082433 | 0.00082433 | 0.0 | 0.17 +Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04 +Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.05 +Other | | 0.0003635 | | | 0.08 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 index 56ab30c270..330a69ea40 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-324-gfda433a7ee-modified) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -39,17 +39,13 @@ mass 1 183.84 # # ============= set pair style -pair_style uf3 3 1 +pair_style uf3 3 pair_coeff 1 1 W_W.uf3 - -UF3: Opening W_W.uf3 file UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing pair_coeff 3b 1 1 1 W_W_W.uf3 - -UF3: Opening W_W_W.uf3 file UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 UF3: File W_W_W.uf3 contains 3-body UF3 potential UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform @@ -101,20 +97,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.133856 on 4 procs for 100 steps with 128 atoms +Loop time of 0.135192 on 4 procs for 100 steps with 128 atoms -Performance: 32.273 ns/day, 0.744 hours/ns, 747.069 timesteps/s, 95.625 katom-step/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 31.955 ns/day, 0.751 hours/ns, 739.688 timesteps/s, 94.680 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.1196 | 0.1221 | 0.12575 | 0.7 | 91.22 +Pair | 0.11876 | 0.12259 | 0.13092 | 1.4 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0074076 | 0.011068 | 0.01359 | 2.4 | 8.27 -Output | 0.00013888 | 0.00015365 | 0.00018854 | 0.0 | 0.11 -Modify | 0.00010546 | 0.00011783 | 0.00013025 | 0.0 | 0.09 -Other | | 0.0004172 | | | 0.31 +Comm | 0.0035898 | 0.011903 | 0.015736 | 4.5 | 8.80 +Output | 0.00016067 | 0.00018114 | 0.00023041 | 0.0 | 0.13 +Modify | 9.9574e-05 | 0.00011041 | 0.00012152 | 0.0 | 0.08 +Other | | 0.0004092 | | | 0.30 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 6b518c7ef1..4fa87ba335 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -19,6 +19,7 @@ ---------------------------------------------------------------------- */ #include "pair_uf3.h" + #include "uf3_pair_bspline.h" #include "uf3_triplet_bspline.h" @@ -35,7 +36,9 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::THIRD; + +/* ---------------------------------------------------------------------- */ PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp) { @@ -45,11 +48,11 @@ PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp) neighshort = nullptr; centroidstressflag = CENTROID_AVAIL; manybody_flag = 1; - one_coeff = 0; //if 1 then allow only one coeff call of form 'pair_coeff * *' - //by setting it to 0 we will allow multiple 'pair_coeff' calls bsplines_created = 0; } +/* ---------------------------------------------------------------------- */ + PairUF3::~PairUF3() { if (copymode) return; @@ -75,18 +78,11 @@ PairUF3::~PairUF3() void PairUF3::settings(int narg, char **arg) { - if (narg != 2) - error->all(FLERR, "UF3: Invalid number of argument in pair settings\n\ - Are you running 2-body or 2 & 3-body UF potential\n\ - Also how many elements?"); + if (narg != 1) + error->all(FLERR, "Invalid number of arguments for pair_style uf3" + " Are you using a 2-body or 2 & 3-body UF potential?"); nbody_flag = utils::numeric(FLERR, arg[0], true, lmp); - num_of_elements = utils::numeric(FLERR, arg[1], true, lmp); // atom->ntypes; - if (num_of_elements != atom->ntypes) { - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Number of elements provided in the input file and \ -number of elements detected by lammps in the structure are not same\n\ - proceed with caution\n"); - } + num_of_elements = atom->ntypes; if (nbody_flag == 2) { pot_3b = false; n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; @@ -97,7 +93,7 @@ number of elements detected by lammps in the structure are not same\n\ n3body_pot_files = num_of_elements * (num_of_elements * (num_of_elements + 1) / 2); tot_pot_files = n2body_pot_files + n3body_pot_files; } else - error->all(FLERR, "UF3: UF3 not yet implemented for {}-body", nbody_flag); + error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag); } /* ---------------------------------------------------------------------- @@ -107,131 +103,33 @@ void PairUF3::coeff(int narg, char **arg) { if (!allocated) allocate(); - if (narg != 3 && narg != 5){ - /*error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ - older style of specifying UF3 POT files. This style of listing \n\ - all the potential files on a single line will be depcrecated in \n\ - the next version of ML-UF3");*/ - if (narg == tot_pot_files + 2) - error->all(FLERR, "UF3 The old style of listing all the potential files\n\ - on a single line is depcrecated"); - else - error->all(FLERR, "UF3: Invalid number of argument in pair coeff;\n\ - Provide the species number followed by the LAMMPS POT file\n\ - Eg. 'pair_coeff 1 1 POT_FILE' for 2-body and \n\ - 'pair_coeff 3b 1 2 2 POT_FILE' for 3-body."); - } - if (narg == 3 || narg == 5){ - int ilo, ihi, jlo, jhi, klo, khi; - if (narg == 3){ - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - } + if (narg != 3 && narg != 5) + error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); - if (narg == 5){ - utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); - utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); - } - - if (narg == 3){ - if (utils::strmatch(arg[0],".*\\*.*") || utils::strmatch(arg[1],".*\\*.*")){ - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]); - uf3_read_pot_file(i,j,arg[2]); - } - } - } - - else{ - int i = utils::inumeric(FLERR, arg[0], true, lmp); - int j = utils::inumeric(FLERR, arg[1], true, lmp); - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[2]); + int ilo, ihi, jlo, jhi, klo, khi; + if (narg == 3) { + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { uf3_read_pot_file(i,j,arg[2]); } } + } else if (narg == 5) { + utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); + utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); + if (!utils::strmatch(arg[0],"^3b$")) + error->all(FLERR, "Pair style uf3 3-body terms require the first argument to be 3b"); - if (narg == 5){ - if (!utils::strmatch(arg[0],"3b")) - error->all(FLERR, "UF3: Invalid argument. For 3-body the first argument\n\ - argument to pair_coeff needs to be 3b.\n\ - Example pair_coeff 3b 1 2 2 A_B_B."); - if (utils::strmatch(arg[1],".*\\*.*") || utils::strmatch(arg[2],".*\\*.*") || utils::strmatch(arg[3],".*\\*.*")){ - for (int i = ilo; i <= ihi; i++) { - for (int j = jlo; j <= jhi; j++) { - for (int k = MAX(klo, jlo); k <= khi; k++) { - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]); - uf3_read_pot_file(i,j,k,arg[4]); - } - } - } - } - else{ - if (comm->me == 0) - utils::logmesg(lmp, "\nUF3: Opening {} file\n", arg[4]); - int i = utils::inumeric(FLERR, arg[1], true, lmp); - int j = utils::inumeric(FLERR, arg[2], true, lmp); - int k = utils::inumeric(FLERR, arg[3], true, lmp); - uf3_read_pot_file(i,j,k,arg[4]); - } - } - } - - /*else{ - if (narg != tot_pot_files + 2) - error->all(FLERR,"UF3: Invalid number of argument in pair coeff; \n\ - Number of potential files provided is not correct"); - - error->warning(FLERR, "\nUF3: WARNING!! It seems that you are using the \n\ - older style of specifying UF3 POT files. This style of listing \n\ - all the potential files on a single line will be depcrecated in \n\ - the next version of ML-UF3"); - - // open UF3 potential file on all proc - for (int i = 2; i < narg; i++) { uf3_read_pot_file(arg[i]); } - if (!bsplines_created) create_bsplines(); - - // setflag check needed here - for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++) { - if (setflag[i][j] != 1) - error->all(FLERR,"UF3: Not all 2-body UF potentials are set, \n\ - missing potential file for {}-{} interaction",i, j); - } - } - - if (pot_3b) { - for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = 1; k < num_of_elements + 1; k++) { - if (setflag_3b[i][j][k] != 1) - error->all(FLERR,"UF3: Not all 3-body UF potentials are set, \n\ - missing potential file for {}-{}-{} interaction", i, j, k); - } - } - } - } - for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++) { - UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j]); - UFBS2b[j][i] = UFBS2b[i][j]; - } - if (pot_3b) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = j; k < num_of_elements + 1; k++) { - std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = - uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key]); - UFBS3b[i][k][j] = UFBS3b[i][j][k]; + for (int i = ilo; i <= ihi; i++) { + for (int j = jlo; j <= jhi; j++) { + for (int k = MAX(klo, jlo); k <= khi; k++) { + uf3_read_pot_file(i,j,k,arg[4]); } } } } - }*/ } void PairUF3::allocate() @@ -356,13 +254,13 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) trailing_trim=3\n"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type,"uk")){ + if (utils::strmatch(knot_type,"uk")) { utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform\n\ knot spacing\n",potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; } - else if (utils::strmatch(knot_type,"nk")){ + else if (utils::strmatch(knot_type,"nk")) { utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform\n\ knot spacing\n",potf_name); knot_spacing_type_2b[itype][jtype] = 1; @@ -479,13 +377,13 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name trailing_trim=3\n"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type,"uk")){ + if (utils::strmatch(knot_type,"uk")) { utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform\n\ knot spacing\n",potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; } - else if (utils::strmatch(knot_type,"nk")){ + else if (utils::strmatch(knot_type,"nk")) { utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform\n\ knot spacing\n",potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; @@ -1122,7 +1020,7 @@ void PairUF3::compute(int eflag, int vflag) rjk = sqrt( ((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); - if (rjk >= min_cut_3b[itype][jtype][ktype][0]){ + if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { double *triangle_eval = UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); @@ -1169,7 +1067,8 @@ void PairUF3::compute(int eflag, int vflag) if (eflag) evdwl = *triangle_eval; - if (evflag) { ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki); + if (evflag) { + ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki); // Centroid stress 3-body term if (vflag_either && cvflag_atom) { double ric[3]; @@ -1267,12 +1166,12 @@ double PairUF3::memory_usage() bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ (num_of_elements+1)*3*sizeof(double); //min_cut_3b - for (int i=1; i < num_of_elements+1; i++){ - for (int j=i; j < num_of_elements+1; j++){ + for (int i=1; i < num_of_elements+1; i++) { + for (int j=i; j < num_of_elements+1; j++) { bytes += (double)2*n2b_knot[i][j].size()*sizeof(double); //n2b_knot bytes += (double)2*n2b_coeff[i][j].size()*sizeof(double); //n2b_coeff } - if (pot_3b){ + if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { bytes += (double)2*n3b_knot_matrix[i][j][k][0].size()*sizeof(double); @@ -1281,8 +1180,8 @@ double PairUF3::memory_usage() std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - for (int l=0; l < n3b_coeff_matrix[key].size(); l++){ - for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++){ + for (int l=0; l < n3b_coeff_matrix[key].size(); l++) { + for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++) { bytes += (double)2*n3b_coeff_matrix[key][l][m].size()*sizeof(double); //key = ijk //key = ikj @@ -1294,7 +1193,7 @@ double PairUF3::memory_usage() } for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++){ + for (int j = i; j < num_of_elements + 1; j++) { bytes += (double)2*UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] } if (pot_3b) { From eb89c7a39254cc17b6e55c5e0001d4e79f9c60c9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 17:01:37 -0400 Subject: [PATCH 032/258] examples folder was moved --- doc/src/Packages_list.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index e86e43e9ce..2fd4086452 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -321,7 +321,7 @@ whether an extra library is needed to build and use the package: * - :ref:`ML-UF3 ` - quantum-fitted ultra fast potentials - :doc:`pair_style uf3 ` - - uf3 + - PACKAGES/uf3 - no * - :ref:`MOFFF ` - styles for `MOF-FF `_ force field From 392c3b6d65ba0ae97f9e5787bdbff282098bd164 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 17:02:07 -0400 Subject: [PATCH 033/258] manybody and single flag need to be changed from the default when 2-body/3-body is selected --- src/ML-UF3/pair_uf3.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 4fa87ba335..9403bc3648 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -85,10 +85,12 @@ void PairUF3::settings(int narg, char **arg) num_of_elements = atom->ntypes; if (nbody_flag == 2) { pot_3b = false; + manybody_flag = 0; n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; tot_pot_files = n2body_pot_files; } else if (nbody_flag == 3) { pot_3b = true; + single_enable = 0; n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; n3body_pot_files = num_of_elements * (num_of_elements * (num_of_elements + 1) / 2); tot_pot_files = n2body_pot_files + n3body_pot_files; From a6e5c8b981236b933b2717d9447d41e32d2f2696 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 17:31:34 -0400 Subject: [PATCH 034/258] update more files and docs for .uf3 potential file extension also remove redundant files --- doc/src/pair_uf3.rst | 54 ++++---- potentials/{A_A.uf3_pot => A_A.uf3} | 0 potentials/{A_A_A.uf3_pot => A_A_A.uf3} | 0 potentials/README | 1 + unittest/force-styles/tests/A_A.uf3_pot | 7 - unittest/force-styles/tests/A_A_A.uf3_pot | 129 ------------------ .../force-styles/tests/manybody-pair-uf3.yaml | 8 +- 7 files changed, 32 insertions(+), 167 deletions(-) rename potentials/{A_A.uf3_pot => A_A.uf3} (100%) rename potentials/{A_A_A.uf3_pot => A_A_A.uf3} (100%) delete mode 100644 unittest/force-styles/tests/A_A.uf3_pot delete mode 100644 unittest/force-styles/tests/A_A_A.uf3_pot diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index 38122bc982..49ca018b85 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -25,25 +25,25 @@ Examples .. code-block:: LAMMPS - pair_style uf3 3 1 - pair_coeff 1 1 Nb_Nb - pair_coeff 3b 1 1 1 Nb_Nb_Nb + pair_style uf3 3 + pair_coeff 1 1 Nb_Nb.uf3 + pair_coeff 3b 1 1 1 Nb_Nb_Nb.uf3 - pair_style uf3 2 2 - pair_coeff 1 1 Nb_Nb - pair_coeff 1 2 Nb_Sn - pair_coeff 2 2 Sn_Sn + pair_style uf3 2 + pair_coeff 1 1 Nb_Nb.uf3 + pair_coeff 1 2 Nb_Sn.uf3 + pair_coeff 2 2 Sn_Sn.uf3 - pair_style uf3 3 2 - pair_coeff 1 1 Nb_Nb - pair_coeff 1 2 Nb_Sn - pair_coeff 2 2 Sn_Sn - pair_style 3b 1 1 1 Nb_Nb_Nb - pair_style 3b 1 1 2 Nb_Nb_Sn - pair_style 3b 1 2 2 Nb_Sn_Sn - pair_style 3b 2 1 1 Sn_Nb_Nb - pair_style 3b 2 1 2 Sn_Nb_Sn - pair_style 3b 2 2 2 Sn_Sn_Sn + pair_style uf3 3 + pair_coeff 1 1 Nb_Nb.uf3 + pair_coeff 1 2 Nb_Sn.uf3 + pair_coeff 2 2 Sn_Sn.uf3 + pair_style 3b 1 1 1 Nb_Nb_Nb.uf3 + pair_style 3b 1 1 2 Nb_Nb_Sn.uf3 + pair_style 3b 1 2 2 Nb_Sn_Sn.uf3 + pair_style 3b 2 1 1 Sn_Nb_Nb.uf3 + pair_style 3b 2 1 2 Sn_Nb_Sn.uf3 + pair_style 3b 2 2 2 Sn_Sn_Sn.uf3 Description """"""""""" @@ -87,16 +87,16 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements .. code-block:: LAMMPS - pair_style uf3 3 2 - pair_coeff 1 1 A_A - pair_coeff 1 2 A_B - pair_coeff 2 2 B_B - pair_coeff 3b 1 1 1 A_A_A - pair_coeff 3b 1 1 2 A_A_B - pair_coeff 3b 1 2 2 A_B_B - pair_coeff 3b 2 1 1 B_A_A - pair_coeff 3b 2 1 2 B_A_B - pair_coeff 3b 2 2 2 B_B_B + pair_style uf3 3 + pair_coeff 1 1 A_A.uf3 + pair_coeff 1 2 A_B.uf3 + pair_coeff 2 2 B_B.uf3 + pair_coeff 3b 1 1 1 A_A_A.uf3 + pair_coeff 3b 1 1 2 A_A_B.uf3 + pair_coeff 3b 1 2 2 A_B_B.uf3 + pair_coeff 3b 2 1 1 B_A_A.uf3 + pair_coeff 3b 2 1 2 B_A_B.uf3 + pair_coeff 3b 2 2 2 B_B_B.uf3 If a value of "2" is specified in the :code:`pair_style uf3` command, only the two-body potential files are needed. For 3-body interaction the diff --git a/potentials/A_A.uf3_pot b/potentials/A_A.uf3 similarity index 100% rename from potentials/A_A.uf3_pot rename to potentials/A_A.uf3 diff --git a/potentials/A_A_A.uf3_pot b/potentials/A_A_A.uf3 similarity index 100% rename from potentials/A_A_A.uf3_pot rename to potentials/A_A_A.uf3 diff --git a/potentials/README b/potentials/README index 2cb4a383c5..2d6d4c172a 100644 --- a/potentials/README +++ b/potentials/README @@ -118,4 +118,5 @@ sw Stillinger-Weber potential tersoff Tersoff potential tersoff.mod modified Tersoff potential tersoff.zbl Tersoff with ZBL core +uf3 UF3 potential vashishta Vashishta 2-body and 3-body potential diff --git a/unittest/force-styles/tests/A_A.uf3_pot b/unittest/force-styles/tests/A_A.uf3_pot deleted file mode 100644 index a50b48bae9..0000000000 --- a/unittest/force-styles/tests/A_A.uf3_pot +++ /dev/null @@ -1,7 +0,0 @@ -#UF3 POT -2B 0 3 nk -8.0 31 -0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 -27 -79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 -# diff --git a/unittest/force-styles/tests/A_A_A.uf3_pot b/unittest/force-styles/tests/A_A_A.uf3_pot deleted file mode 100644 index 18f79c3b8a..0000000000 --- a/unittest/force-styles/tests/A_A_A.uf3_pot +++ /dev/null @@ -1,129 +0,0 @@ -#UF3 POT -3B 0 3 nk -8.0 4.0 4.0 23 15 15 -0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 -0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 -0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 -11 11 19 --1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 4.7014910818419987e-07 8.288423734406254e-06 0.000186151370764668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -5.282737863089323e-05 6.328946161646202e-06 1.8329325276370316e-05 1.6423572667388823e-05 1.2653184610977003e-06 7.181714140248046e-06 3.491501462345434e-06 -7.285463619241614e-06 3.2609159022388403e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -6.9413198850914024e-06 2.107626397843018e-05 1.8155172114721186e-05 2.0928626557075606e-06 1.5632037328512312e-06 -2.7335717313450097e-07 -7.2126792356200426e-09 9.213093725547886e-09 4.186629643010996e-08 8.198811769753182e-08 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -1.4231393739579515e-06 3.630746449160232e-07 9.318604659023228e-07 4.92311430374376e-07 -3.701479331898353e-09 2.1280257031614452e-07 1.2240989510544568e-06 5.3432540178806065e-06 2.043230389835189e-06 3.2740024159475547e-07 6.717304982644579e-07 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 5.196157077391817e-07 6.938124100654148e-08 7.597564197383545e-08 1.863740632660483e-07 4.437837629589167e-07 5.453941063185757e-07 1.5602917821833568e-06 3.404289212094662e-07 9.967447994956849e-07 5.8845599651090215e-06 1.5052240335012455e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 3.196534127251379e-06 -1.1872677866681306e-06 -2.5678892066098854e-08 5.139117071436217e-09 1.1142431390092631e-06 2.0605776537608227e-06 5.297265009242829e-06 6.713907186544732e-06 2.7028644452395994e-06 1.149242737988068e-06 2.2449682976927855e-06 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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newton_bond delete post_commands: ! "" input_file: in.manybody -pair_style: uf3 3 8 +pair_style: uf3 3 pair_coeff: ! | - * * A_A.uf3_pot - 3b * * * A_A_A.uf3_pot + * * A_A.uf3 + 3b * * * A_A_A.uf3 extract: ! "" natoms: 64 init_vdwl: -76.14388662099438 From ecb5704f250f6b19779f8f28398701ef68c7fa51 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 17:32:26 -0400 Subject: [PATCH 035/258] some formatting and logic cleanup. --- src/ML-UF3/pair_uf3.cpp | 153 +++++++++++++++++++--------------------- 1 file changed, 71 insertions(+), 82 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 9403bc3648..240174e2c4 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -208,14 +208,11 @@ void PairUF3::allocate() void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) { - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", \ - potf_name, itype, jtype); + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, jtype); - if (!platform::file_is_readable(potf_name)) - error->all(FLERR, "UF3: {} file is not readable", potf_name); - - FILE *fp; - fp = utils::open_potential(potf_name, lmp, nullptr); + FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) error->one(FLERR,"Cannot open UF3 potential file {}", potf_name); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -224,62 +221,60 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) Tokenizer file_header(temp_line); if (file_header.count() != 2) - error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ - {} word/s",potf_name,file_header.count()); + error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found " + "{} word/s",potf_name,file_header.count()); if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n\ - files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" + "files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); if (fp2nd_line.count() != 4) - error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n\ - nBody leading_trim trailing_trim type_of_knot_spacing\n\ - Found {}",temp_line); + error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n" + " nBody leading_trim trailing_trim type_of_knot_spacing\n" + " Found {}",temp_line); std::string nbody_on_file = fp2nd_line.next_string(); if (utils::strmatch(nbody_on_file,"2B")) utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n",potf_name); else - error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", - nbody_on_file); + error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ - leading_trim=0\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for " + "leading_trim=0"); if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ - trailing_trim=3\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for " + "trailing_trim=3"); std::string knot_type = fp2nd_line.next_string(); if (utils::strmatch(knot_type,"uk")) { - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform\n\ - knot spacing\n",potf_name); + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform " + "knot spacing",potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; } else if (utils::strmatch(knot_type,"nk")) { - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform\n\ - knot spacing\n",potf_name); + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform " + "knot spacing",potf_name); knot_spacing_type_2b[itype][jtype] = 1; knot_spacing_type_2b[jtype][itype] = 1; - /*error->all(FLERR, "UF3: Current implementation only works with uniform\n\ - knot spacing");*/ + /*error->all(FLERR, "UF3: Current implementation only works with uniform " + " knot spacing");*/ } else - error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ - Found {} on the 2nd line of {} pot file",knot_type,potf_name); + error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {} pot file",knot_type,potf_name); temp_line = txtfilereader.next_line(1); ValueTokenizer fp3rd_line(temp_line); if (fp3rd_line.count() != 2) - error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line =>\n\ - Rij_CUTOFF NUM_OF_KNOTS\n\ - Found {} number/s",fp3rd_line.count()); + error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line => " + "Rij_CUTOFF NUM_OF_KNOTS. Found {} number/s",fp3rd_line.count()); //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[itype][jtype] = fp3rd_line.next_double(); @@ -291,7 +286,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_2b) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b,fp4th_line.count()); n2b_knot[itype][jtype].resize(num_knots_2b); @@ -333,11 +328,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", potf_name, itype, jtype, ktype); - if (!platform::file_is_readable(potf_name)) - error->all(FLERR, "UF3: {} file is not readable", potf_name); - - FILE *fp; - fp = utils::open_potential(potf_name, lmp, nullptr); + FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) error->one(FLERR,"Cannot open UF3 potential file {}", potf_name); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -346,20 +338,20 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name Tokenizer file_header(temp_line); if (file_header.count() != 2) - error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found \n\ - {} word/s",potf_name,file_header.count()); + error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found " + "{} word/s",potf_name,file_header.count()); if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n\ - files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT " + "files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); if (fp2nd_line.count() != 4) - error->all(FLERR, "UF3: Expected 3 words on 2nd line =>\n\ - nBody leading_trim trailing_trim type_of_knot_spacing\n\ - Found {}",temp_line); + error->all(FLERR, "UF3: Expected 3 words on 2nd line => " + "nBody leading_trim trailing_trim type_of_knot_spacing " + "Found {}",temp_line); std::string nbody_on_file = fp2nd_line.next_string(); @@ -372,38 +364,36 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ - leading_trim=0\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for " + "leading_trim=0\n"); if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for\n\ - trailing_trim=3\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for " + "trailing_trim=3\n"); std::string knot_type = fp2nd_line.next_string(); if (utils::strmatch(knot_type,"uk")) { - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform\n\ - knot spacing\n",potf_name); + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform " + "knot spacing\n",potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; } else if (utils::strmatch(knot_type,"nk")) { - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform\n\ - knot spacing\n",potf_name); + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform " + "knot spacing\n",potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; knot_spacing_type_3b[itype][ktype][jtype] = 1; - /*error->all(FLERR, "UF3: Current implementation only works with uniform\n\ - knot spacing");*/ } else - error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots)\n\ - Found {} on the 2nd line of {} pot file",knot_type,potf_name); + error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {} pot file",knot_type,potf_name); temp_line = txtfilereader.next_line(6); ValueTokenizer fp3rd_line(temp_line); if (fp3rd_line.count() != 6) - error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line =>\n\ - Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ\n\ - Found {} number/s",fp3rd_line.count()); + error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line => " + "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ " + "Found {} number/s",fp3rd_line.count()); double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); @@ -414,8 +404,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name } if (2 * cut3b_rik != cut3b_rjk) { - error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works \n\ - for 2rij=2rik!=rik"); + error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works " + "for 2rij=2rik!=rik"); } cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); @@ -507,25 +497,25 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name ValueTokenizer fp7th_line(temp_line); if (fp7th_line.count() != 3) - error->all(FLERR, "UF3: Expected 3 numbers on 7th line =>\n\ - SHAPE_OF_COEFF_MATRIX[I][J][K] \n\ - found {} numbers", fp7th_line.count()); + error->all(FLERR, "UF3: Expected 3 numbers on 7th line => " + "SHAPE_OF_COEFF_MATRIX[I][J][K] " + "found {} numbers", fp7th_line.count()); coeff_matrix_dim1 = fp7th_line.next_int(); coeff_matrix_dim2 = fp7th_line.next_int(); coeff_matrix_dim3 = fp7th_line.next_int(); if (n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and \n\ - coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " + "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and \n\ - coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " + "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and \n\ - coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); + error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " + "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); coeff_matrix_elements_len = coeff_matrix_dim3; @@ -541,8 +531,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); if (coeff_line.count() != coeff_matrix_elements_len) - error->all(FLERR, "UF3: Expected {} numbers on {}th line but found \n\ - {} numbers",coeff_matrix_elements_len, line_count+8, coeff_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on {}th line but found " + "{} numbers",coeff_matrix_elements_len, line_count+8, coeff_line.count()); for (int k = 0; k < coeff_matrix_dim3; k++) { n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); } @@ -576,9 +566,8 @@ void PairUF3::uf3_read_pot_file(char *potf_name) { if (comm->me == 0) utils::logmesg(lmp, "\nUF3: Opening {} file\n", potf_name); - FILE *fp; - fp = utils::open_potential(potf_name, lmp, nullptr); - // if (fp) error->all(FLERR,"UF3: {} file not found",potf_name); + FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) error->all(FLERR,"Cannot open UF3 potential file {}",potf_name); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -823,8 +812,8 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { if (setflag[i][j] != 1) - error->all(FLERR,"UF3: Not all 2-body UF potentials are set, \n\ - missing potential file for {}-{} interaction",i, j); + error->all(FLERR,"UF3: Not all 2-body UF potentials are set, " + "missing potential file for {}-{} interaction",i, j); } } if (pot_3b) { @@ -832,8 +821,8 @@ void PairUF3::create_bsplines() for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { if (setflag_3b[i][j][k] != 1) - error->all(FLERR,"UF3: Not all 3-body UF potentials are set, \n\ - missing potential file for {}-{}-{} interaction", i, j, k); + error->all(FLERR,"UF3: Not all 3-body UF potentials are set, " + "missing potential file for {}-{}-{} interaction", i, j, k); } } } @@ -1155,17 +1144,17 @@ double PairUF3::memory_usage() bytes += (double)5*sizeof(double); //bsplines_created, coeff_matrix_dim1, //coeff_matrix_dim2, coeff_matrix_dim3, //coeff_matrix_elements_len - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + bytes += (double)(num_of_elements+1)*(num_of_elements+1)* (num_of_elements+1)*sizeof(double); //***setflag_3b bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + bytes += (double)(num_of_elements+1)*(num_of_elements+1)* (num_of_elements+1)*sizeof(double); //***cut_3b bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut_3b_list - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*\ + bytes += (double)(num_of_elements+1)*(num_of_elements+1)* (num_of_elements+1)*3*sizeof(double); //min_cut_3b for (int i=1; i < num_of_elements+1; i++) { From 34f88843fa34040ca01243befeec251434fa6076 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 21:50:30 -0400 Subject: [PATCH 036/258] update example logs --- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 23 ++++++++--------- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 23 ++++++++--------- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 25 ++++++++----------- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 25 ++++++++----------- 4 files changed, 44 insertions(+), 52 deletions(-) diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 index 4dee5c5942..b1d413be3e 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -43,9 +43,7 @@ pair_style uf3 2 pair_coeff 1 1 W_W.uf3 UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform - knot spacing - +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing # # ============= Setup output @@ -64,6 +62,7 @@ velocity all create 300.0 2367804 loop geom fix 1 all nve run ${nsteps} run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -89,20 +88,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0345905 on 1 procs for 100 steps with 128 atoms +Loop time of 0.0344829 on 1 procs for 100 steps with 128 atoms -Performance: 124.890 ns/day, 0.192 hours/ns, 2890.965 timesteps/s, 370.044 katom-step/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 125.280 ns/day, 0.192 hours/ns, 2899.990 timesteps/s, 371.199 katom-step/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.03333 | 0.03333 | 0.03333 | 0.0 | 96.36 +Pair | 0.033254 | 0.033254 | 0.033254 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00068797 | 0.00068797 | 0.00068797 | 0.0 | 1.99 -Output | 0.00015217 | 0.00015217 | 0.00015217 | 0.0 | 0.44 -Modify | 0.00019786 | 0.00019786 | 0.00019786 | 0.0 | 0.57 -Other | | 0.0002224 | | | 0.64 +Comm | 0.00069442 | 0.00069442 | 0.00069442 | 0.0 | 2.01 +Output | 0.0001137 | 0.0001137 | 0.0001137 | 0.0 | 0.33 +Modify | 0.0002176 | 0.0002176 | 0.0002176 | 0.0 | 0.63 +Other | | 0.0002033 | | | 0.59 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 index 10936a977c..fa1455369b 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -43,9 +43,7 @@ pair_style uf3 2 pair_coeff 1 1 W_W.uf3 UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform - knot spacing - +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing # # ============= Setup output @@ -64,6 +62,7 @@ velocity all create 300.0 2367804 loop geom fix 1 all nve run ${nsteps} run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 @@ -89,20 +88,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0104225 on 4 procs for 100 steps with 128 atoms +Loop time of 0.00969615 on 4 procs for 100 steps with 128 atoms -Performance: 414.488 ns/day, 0.058 hours/ns, 9594.626 timesteps/s, 1.228 Matom-step/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 445.538 ns/day, 0.054 hours/ns, 10313.372 timesteps/s, 1.320 Matom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0076422 | 0.0077975 | 0.0081692 | 0.2 | 74.81 +Pair | 0.0075573 | 0.0076696 | 0.007725 | 0.1 | 79.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.001954 | 0.0022765 | 0.0024447 | 0.4 | 21.84 -Output | 7.7086e-05 | 8.2565e-05 | 9.3188e-05 | 0.0 | 0.79 -Modify | 4.8524e-05 | 5.011e-05 | 5.1759e-05 | 0.0 | 0.48 -Other | | 0.0002159 | | | 2.07 +Comm | 0.0017105 | 0.0017634 | 0.0018792 | 0.2 | 18.19 +Output | 6.7305e-05 | 7.2505e-05 | 8.2576e-05 | 0.0 | 0.75 +Modify | 4.551e-05 | 4.8142e-05 | 5.4109e-05 | 0.0 | 0.50 +Other | | 0.0001425 | | | 1.47 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 index 3e95eb6055..f8c3dd8af6 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -43,13 +43,10 @@ pair_style uf3 3 pair_coeff 1 1 W_W.uf3 UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform - knot spacing -pair_coeff 3b 1 1 1 W_W_W.uf3 +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3 UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 UF3: File W_W_W.uf3 contains 3-body UF3 potential -UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform - knot spacing +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform knot spacing UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 @@ -97,20 +94,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.478107 on 1 procs for 100 steps with 128 atoms +Loop time of 0.477708 on 1 procs for 100 steps with 128 atoms -Performance: 9.036 ns/day, 2.656 hours/ns, 209.158 timesteps/s, 26.772 katom-step/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 9.043 ns/day, 2.654 hours/ns, 209.333 timesteps/s, 26.795 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.47649 | 0.47649 | 0.47649 | 0.0 | 99.66 +Pair | 0.47636 | 0.47636 | 0.47636 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00082433 | 0.00082433 | 0.00082433 | 0.0 | 0.17 -Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04 -Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.05 -Other | | 0.0003635 | | | 0.08 +Comm | 0.0007585 | 0.0007585 | 0.0007585 | 0.0 | 0.16 +Output | 0.00016112 | 0.00016112 | 0.00016112 | 0.0 | 0.03 +Modify | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.04 +Other | | 0.0002393 | | | 0.05 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 index 330a69ea40..6dc5283901 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-326-g338b9b5d61) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -43,13 +43,10 @@ pair_style uf3 3 pair_coeff 1 1 W_W.uf3 UF3: W_W.uf3 file should contain UF3 potential for 1 1 UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform - knot spacing -pair_coeff 3b 1 1 1 W_W_W.uf3 +UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3 UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 UF3: File W_W_W.uf3 contains 3-body UF3 potential -UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform - knot spacing +UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform knot spacing UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 @@ -97,20 +94,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.135192 on 4 procs for 100 steps with 128 atoms +Loop time of 0.130504 on 4 procs for 100 steps with 128 atoms -Performance: 31.955 ns/day, 0.751 hours/ns, 739.688 timesteps/s, 94.680 katom-step/s -99.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 33.102 ns/day, 0.725 hours/ns, 766.258 timesteps/s, 98.081 katom-step/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.11876 | 0.12259 | 0.13092 | 1.4 | 90.68 +Pair | 0.1177 | 0.12008 | 0.12246 | 0.7 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0035898 | 0.011903 | 0.015736 | 4.5 | 8.80 -Output | 0.00016067 | 0.00018114 | 0.00023041 | 0.0 | 0.13 -Modify | 9.9574e-05 | 0.00011041 | 0.00012152 | 0.0 | 0.08 -Other | | 0.0004092 | | | 0.30 +Comm | 0.0074641 | 0.0098397 | 0.012226 | 2.4 | 7.54 +Output | 0.00012713 | 0.00013807 | 0.0001675 | 0.0 | 0.11 +Modify | 8.7486e-05 | 9.3752e-05 | 0.00010061 | 0.0 | 0.07 +Other | | 0.0003502 | | | 0.27 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 From 7c3ac315077f6bc6ae2733dc5893ab388e28f3ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 21:50:40 -0400 Subject: [PATCH 037/258] remove dead code --- src/KOKKOS/pair_uf3_kokkos.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 38a820a08f..7c524b8d61 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -948,8 +948,6 @@ PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, F_FLOAT fpair = 0; const int i = d_ilist[ii]; - - const tagint itag = tag[i]; const int itype = type[i]; const X_FLOAT xtmp = x(i, 0); const X_FLOAT ytmp = x(i, 1); @@ -966,8 +964,6 @@ PairUF3Kokkos::operator()(TagPairUF3ComputeFullA, for (int jj = 0; jj < jnum; jj++) { int j = d_neighbors_short(i, jj); j &= NEIGHMASK; - const tagint jtag = tag[j]; - const int jtype = type[j]; const X_FLOAT delx = xtmp - x(j, 0); From 379e212135c04e17ebb8a754cf2cbf4b59797c02 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 22:05:27 -0400 Subject: [PATCH 038/258] add system error message with failure to open potential --- src/ML-UF3/pair_uf3.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 240174e2c4..6bf2452d26 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -212,7 +212,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, jtype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) error->one(FLERR,"Cannot open UF3 potential file {}", potf_name); + if (!fp) + error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -329,7 +330,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name potf_name, itype, jtype, ktype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) error->one(FLERR,"Cannot open UF3 potential file {}", potf_name); + if (!fp) + error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -559,7 +561,6 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name setflag_3b[itype][jtype][ktype] = 1; setflag_3b[itype][ktype][jtype] = 1; - } void PairUF3::uf3_read_pot_file(char *potf_name) @@ -567,7 +568,8 @@ void PairUF3::uf3_read_pot_file(char *potf_name) if (comm->me == 0) utils::logmesg(lmp, "\nUF3: Opening {} file\n", potf_name); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) error->all(FLERR,"Cannot open UF3 potential file {}",potf_name); + if (!fp) + error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; From 3aae2d0c4b8597d024f83718b114014efa31438b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 22:08:36 -0400 Subject: [PATCH 039/258] apply clang-format --- src/ML-UF3/pair_uf3.cpp | 399 ++++++++++++++++++++++------------------ 1 file changed, 220 insertions(+), 179 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 6bf2452d26..cbde78a43f 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -79,7 +79,8 @@ void PairUF3::settings(int narg, char **arg) { if (narg != 1) - error->all(FLERR, "Invalid number of arguments for pair_style uf3" + error->all(FLERR, + "Invalid number of arguments for pair_style uf3" " Are you using a 2-body or 2 & 3-body UF potential?"); nbody_flag = utils::numeric(FLERR, arg[0], true, lmp); num_of_elements = atom->ntypes; @@ -105,30 +106,25 @@ void PairUF3::coeff(int narg, char **arg) { if (!allocated) allocate(); - if (narg != 3 && narg != 5) - error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); + if (narg != 3 && narg != 5) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); int ilo, ihi, jlo, jhi, klo, khi; if (narg == 3) { utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - uf3_read_pot_file(i,j,arg[2]); - } + for (int j = MAX(jlo, i); j <= jhi; j++) uf3_read_pot_file(i, j, arg[2]); } } else if (narg == 5) { utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); - if (!utils::strmatch(arg[0],"^3b$")) + if (!utils::strmatch(arg[0], "^3b$")) error->all(FLERR, "Pair style uf3 3-body terms require the first argument to be 3b"); for (int i = ilo; i <= ihi; i++) { for (int j = jlo; j <= jhi; j++) { - for (int k = MAX(klo, jlo); k <= khi; k++) { - uf3_read_pot_file(i,j,k,arg[4]); - } + for (int k = MAX(klo, jlo); k <= khi; k++) uf3_read_pot_file(i, j, k, arg[4]); } } } @@ -150,7 +146,8 @@ void PairUF3::allocate() memory->create(cut, num_of_elements + 1, num_of_elements + 1, "pair:cut"); //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing - memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); + memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, + "pair:knot_spacing_2b"); // Contains knot_vect of 2-body potential for type i and j n2b_knot.resize(num_of_elements + 1); @@ -173,12 +170,11 @@ void PairUF3::allocate() memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, "pair:cut_3b_list"); // Contains info about minimum 3-body cutoff distance for type i, j and k memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, 3, - "pair:min_cut_3b"); - //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) - //1 = non-uniform knot spacing - memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:knot_spacing_3b"); - + "pair:min_cut_3b"); + //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) + //1 = non-uniform knot spacing + memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:knot_spacing_3b"); // setting cut_3b and setflag = 0 for (int i = 1; i < num_of_elements + 1; i++) { @@ -209,7 +205,8 @@ void PairUF3::allocate() void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) { if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, jtype); + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, + jtype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) @@ -222,60 +219,74 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) Tokenizer file_header(temp_line); if (file_header.count() != 2) - error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found " - "{} word/s",potf_name,file_header.count()); + error->all(FLERR, + "UF3: Expected only two words on 1st line of {} but found " + "{} word/s", + potf_name, file_header.count()); if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" - "files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + error->all(FLERR, + "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" + "files contain '#UF3 POT'. Found {} in the header", + potf_name, temp_line); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); if (fp2nd_line.count() != 4) - error->all(FLERR, "UF3: Expected 4 words on 2nd line =>\n" - " nBody leading_trim trailing_trim type_of_knot_spacing\n" - " Found {}",temp_line); + error->all(FLERR, + "UF3: Expected 4 words on 2nd line =>\n" + " nBody leading_trim trailing_trim type_of_knot_spacing\n" + " Found {}", + temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - if (utils::strmatch(nbody_on_file,"2B")) - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n",potf_name); + if (utils::strmatch(nbody_on_file, "2B")) + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n", potf_name); else error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for " - "leading_trim=0"); + error->all(FLERR, + "UF3: Current implementation is throughly tested only for " + "leading_trim=0"); if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for " - "trailing_trim=3"); + error->all(FLERR, + "UF3: Current implementation is throughly tested only for " + "trailing_trim=3"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type,"uk")) { - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with uniform " - "knot spacing",potf_name); + if (utils::strmatch(knot_type, "uk")) { + utils::logmesg(lmp, + "UF3: File {} contains 2-body UF3 potential with uniform " + "knot spacing", + potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; - } - else if (utils::strmatch(knot_type,"nk")) { - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential with non-uniform " - "knot spacing",potf_name); + } else if (utils::strmatch(knot_type, "nk")) { + utils::logmesg(lmp, + "UF3: File {} contains 2-body UF3 potential with non-uniform " + "knot spacing", + potf_name); knot_spacing_type_2b[itype][jtype] = 1; knot_spacing_type_2b[jtype][itype] = 1; /*error->all(FLERR, "UF3: Current implementation only works with uniform " " knot spacing");*/ - } - else - error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " - "Found {} on the 2nd line of {} pot file",knot_type,potf_name); + } else + error->all(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {} pot file", + knot_type, potf_name); temp_line = txtfilereader.next_line(1); ValueTokenizer fp3rd_line(temp_line); if (fp3rd_line.count() != 2) - error->all(FLERR, "UF3: Expected only 2 numbers on 3rd line => " - "Rij_CUTOFF NUM_OF_KNOTS. Found {} number/s",fp3rd_line.count()); + error->all(FLERR, + "UF3: Expected only 2 numbers on 3rd line => " + "Rij_CUTOFF NUM_OF_KNOTS. Found {} number/s", + fp3rd_line.count()); //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[itype][jtype] = fp3rd_line.next_double(); @@ -287,8 +298,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_2b) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", - num_knots_2b,fp4th_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b, + fp4th_line.count()); n2b_knot[itype][jtype].resize(num_knots_2b); n2b_knot[jtype][itype].resize(num_knots_2b); @@ -305,8 +316,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_of_coeff_2b) - error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", - num_of_coeff_2b, fp6th_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_of_coeff_2b, + fp6th_line.count()); n2b_coeff[itype][jtype].resize(num_of_coeff_2b); n2b_coeff[jtype][itype].resize(num_of_coeff_2b); @@ -321,13 +332,13 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) } setflag[itype][jtype] = 1; setflag[jtype][itype] = 1; + fclose(fp); } - void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) { - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", - potf_name, itype, jtype, ktype); + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", potf_name, itype, + jtype, ktype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) @@ -340,74 +351,88 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name Tokenizer file_header(temp_line); if (file_header.count() != 2) - error->all(FLERR, "UF3: Expected only two words on 1st line of {} but found " - "{} word/s",potf_name,file_header.count()); + error->all(FLERR, + "UF3: Expected only two words on 1st line of {} but found " + "{} word/s", + potf_name, file_header.count()); if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, 1st line of UF3 POT " - "files contain '#UF3 POT'. Found {} in the header",potf_name,temp_line); + error->all(FLERR, + "UF3: {} file is not UF3 POT type, 1st line of UF3 POT " + "files contain '#UF3 POT'. Found {} in the header", + potf_name, temp_line); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); if (fp2nd_line.count() != 4) - error->all(FLERR, "UF3: Expected 3 words on 2nd line => " - "nBody leading_trim trailing_trim type_of_knot_spacing " - "Found {}",temp_line); + error->all(FLERR, + "UF3: Expected 3 words on 2nd line => " + "nBody leading_trim trailing_trim type_of_knot_spacing " + "Found {}", + temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - if (utils::strmatch(nbody_on_file,"3B")) - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n",potf_name); + if (utils::strmatch(nbody_on_file, "3B")) + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n", potf_name); else - error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", - nbody_on_file); + error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for " - "leading_trim=0\n"); + error->all(FLERR, + "UF3: Current implementation is throughly tested only for " + "leading_trim=0\n"); if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for " - "trailing_trim=3\n"); + error->all(FLERR, + "UF3: Current implementation is throughly tested only for " + "trailing_trim=3\n"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type,"uk")) { - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with uniform " - "knot spacing\n",potf_name); + if (utils::strmatch(knot_type, "uk")) { + utils::logmesg(lmp, + "UF3: File {} contains 3-body UF3 potential with uniform " + "knot spacing\n", + potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; - } - else if (utils::strmatch(knot_type,"nk")) { - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential with non-uniform " - "knot spacing\n",potf_name); + } else if (utils::strmatch(knot_type, "nk")) { + utils::logmesg(lmp, + "UF3: File {} contains 3-body UF3 potential with non-uniform " + "knot spacing\n", + potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; knot_spacing_type_3b[itype][ktype][jtype] = 1; - } - else - error->all(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " - "Found {} on the 2nd line of {} pot file",knot_type,potf_name); + } else + error->all(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {} pot file", + knot_type, potf_name); temp_line = txtfilereader.next_line(6); ValueTokenizer fp3rd_line(temp_line); if (fp3rd_line.count() != 6) - error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line => " - "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ " - "Found {} number/s",fp3rd_line.count()); + error->all(FLERR, + "UF3: Expected only 6 numbers on 3rd line => " + "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ " + "Found {} number/s", + fp3rd_line.count()); double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); double cut3b_rik = fp3rd_line.next_double(); if (cut3b_rij != cut3b_rik) { - error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); + error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); } if (2 * cut3b_rik != cut3b_rjk) { - error->all(FLERR, "UF3: 2rij=2rik!=rik, Current implementation only works " - "for 2rij=2rik!=rik"); + error->all(FLERR, + "UF3: 2rij=2rik!=rik, Current implementation only works " + "for 2rij=2rik!=rik"); } cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); @@ -421,9 +446,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_3b_jk) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", - num_knots_3b_jk, fp4th_line.count()); - + error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_3b_jk, + fp4th_line.count()); n3b_knot_matrix[itype][jtype][ktype].resize(3); n3b_knot_matrix[itype][ktype][jtype].resize(3); @@ -433,91 +457,96 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name for (int i = 0; i < num_knots_3b_jk; i++) { n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][0][i] = - n3b_knot_matrix[itype][jtype][ktype][0][i]; + n3b_knot_matrix[itype][ktype][jtype][0][i] = n3b_knot_matrix[itype][jtype][ktype][0][i]; } min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; - //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance + //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", - potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][0], - itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][0]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", potf_name, itype, + jtype, ktype, min_cut_3b[itype][jtype][ktype][0], itype, ktype, jtype, + min_cut_3b[itype][ktype][jtype][0]); int num_knots_3b_ik = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ik); ValueTokenizer fp5th_line(temp_line); if (fp5th_line.count() != num_knots_3b_ik) - error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", - num_knots_3b_ik, fp5th_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", num_knots_3b_ik, + fp5th_line.count()); n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); for (int i = 0; i < num_knots_3b_ik; i++) { - n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][2][i] = - n3b_knot_matrix[itype][jtype][ktype][1][i]; - } + n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); + n3b_knot_matrix[itype][ktype][jtype][2][i] = n3b_knot_matrix[itype][jtype][ktype][1][i]; + } min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0]; - //min_cut_3b[itype][jtype][ktype][1] --> cutoff for ik distance + //min_cut_3b[itype][jtype][ktype][1] --> cutoff for ik distance min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ik={} {}-{}-{}_ik={}\n", - potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][1], - itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][2]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ik={} {}-{}-{}_ik={}\n", potf_name, itype, + jtype, ktype, min_cut_3b[itype][jtype][ktype][1], itype, ktype, jtype, + min_cut_3b[itype][ktype][jtype][2]); int num_knots_3b_ij = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ij); ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_knots_3b_ij) - error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", - num_knots_3b_ij, fp5th_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_knots_3b_ij, + fp5th_line.count()); n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); for (int i = 0; i < num_knots_3b_ij; i++) { n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][1][i] = - n3b_knot_matrix[itype][jtype][ktype][2][i]; - } + n3b_knot_matrix[itype][ktype][jtype][1][i] = n3b_knot_matrix[itype][jtype][ktype][2][i]; + } min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; - //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance + //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", - potf_name,itype,jtype,ktype,min_cut_3b[itype][jtype][ktype][2], - itype,ktype,jtype,min_cut_3b[itype][ktype][jtype][1]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", potf_name, itype, + jtype, ktype, min_cut_3b[itype][jtype][ktype][2], itype, ktype, jtype, + min_cut_3b[itype][ktype][jtype][1]); temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); if (fp7th_line.count() != 3) - error->all(FLERR, "UF3: Expected 3 numbers on 7th line => " - "SHAPE_OF_COEFF_MATRIX[I][J][K] " - "found {} numbers", fp7th_line.count()); + error->all(FLERR, + "UF3: Expected 3 numbers on 7th line => " + "SHAPE_OF_COEFF_MATRIX[I][J][K] " + "found {} numbers", + fp7th_line.count()); coeff_matrix_dim1 = fp7th_line.next_int(); coeff_matrix_dim2 = fp7th_line.next_int(); coeff_matrix_dim3 = fp7th_line.next_int(); if (n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " - "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); + error->all(FLERR, + "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " + "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", + potf_name); if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " - "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1",potf_name); + error->all(FLERR, + "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " + "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1", + potf_name); if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) - error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " - "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1",potf_name); + error->all(FLERR, + "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " + "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1", + potf_name); coeff_matrix_elements_len = coeff_matrix_dim3; @@ -533,8 +562,8 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); if (coeff_line.count() != coeff_matrix_elements_len) - error->all(FLERR, "UF3: Expected {} numbers on {}th line but found " - "{} numbers",coeff_matrix_elements_len, line_count+8, coeff_line.count()); + error->all(FLERR, "UF3: Expected {} numbers on {}th line but found {} numbers", + coeff_matrix_elements_len, line_count + 8, coeff_line.count()); for (int k = 0; k < coeff_matrix_dim3; k++) { n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); } @@ -561,6 +590,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name setflag_3b[itype][jtype][ktype] = 1; setflag_3b[itype][ktype][jtype] = 1; + fclose(fp); } void PairUF3::uf3_read_pot_file(char *potf_name) @@ -681,12 +711,15 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; } - min_cut_3b[temp_type1][temp_type2][temp_type3][0] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][0] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; + min_cut_3b[temp_type1][temp_type2][temp_type3][0] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][0] = + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_0={} {}-{}-{}_0={}\n", - potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][0], - temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][0]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_0={} {}-{}-{}_0={}\n", potf_name, + temp_type1, temp_type2, temp_type3, + min_cut_3b[temp_type1][temp_type2][temp_type3][0], temp_type1, temp_type3, + temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][0]); temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); @@ -699,12 +732,15 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; } - min_cut_3b[temp_type1][temp_type2][temp_type3][1] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][2] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; + min_cut_3b[temp_type1][temp_type2][temp_type3][1] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][2] = + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_1={} {}-{}-{}_2={}\n", - potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][1], - temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][2]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_1={} {}-{}-{}_2={}\n", potf_name, + temp_type1, temp_type2, temp_type3, + min_cut_3b[temp_type1][temp_type2][temp_type3][1], temp_type1, temp_type3, + temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]); temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); @@ -717,12 +753,15 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; } - min_cut_3b[temp_type1][temp_type2][temp_type3][2] = n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][1] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; + min_cut_3b[temp_type1][temp_type2][temp_type3][2] = + n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; + min_cut_3b[temp_type1][temp_type3][temp_type2][1] = + n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_2={} {}-{}-{}_1={}\n", - potf_name,temp_type1,temp_type2,temp_type3,min_cut_3b[temp_type1][temp_type2][temp_type3][2], - temp_type1,temp_type3,temp_type2,min_cut_3b[temp_type1][temp_type3][temp_type2][2]); + utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_2={} {}-{}-{}_1={}\n", potf_name, + temp_type1, temp_type2, temp_type3, + min_cut_3b[temp_type1][temp_type2][temp_type3][2], temp_type1, temp_type3, + temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]); temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); @@ -774,6 +813,7 @@ void PairUF3::uf3_read_pot_file(char *potf_name) FLERR, "UF3: {} file does not contain right words indicating whether it is 2 or 3 body potential", potf_name); + fclose(fp); } /* ---------------------------------------------------------------------- @@ -814,8 +854,10 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { if (setflag[i][j] != 1) - error->all(FLERR,"UF3: Not all 2-body UF potentials are set, " - "missing potential file for {}-{} interaction",i, j); + error->all(FLERR, + "UF3: Not all 2-body UF potentials are set, " + "missing potential file for {}-{} interaction", + i, j); } } if (pot_3b) { @@ -823,8 +865,10 @@ void PairUF3::create_bsplines() for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { if (setflag_3b[i][j][k] != 1) - error->all(FLERR,"UF3: Not all 3-body UF potentials are set, " - "missing potential file for {}-{}-{} interaction", i, j, k); + error->all(FLERR, + "UF3: Not all 3-body UF potentials are set, " + "missing potential file for {}-{}-{} interaction", + i, j, k); } } } @@ -832,21 +876,19 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j], - knot_spacing_type_2b[i][j]); + UFBS2b[i][j] = + uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j], knot_spacing_type_2b[i][j]); UFBS2b[j][i] = UFBS2b[i][j]; } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = - uf3_triplet_bspline(lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], - knot_spacing_type_3b[i][j][k]); + UFBS3b[i][j][k] = uf3_triplet_bspline( + lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); - UFBS3b[i][k][j] = - uf3_triplet_bspline(lmp, n3b_knot_matrix[i][k][j], n3b_coeff_matrix[key2], - knot_spacing_type_3b[i][k][j]); + UFBS3b[i][k][j] = uf3_triplet_bspline( + lmp, n3b_knot_matrix[i][k][j], n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); } } } @@ -1004,8 +1046,8 @@ void PairUF3::compute(int eflag, int vflag) ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && - (rij >= min_cut_3b[itype][jtype][ktype][2]) && - (rik >= min_cut_3b[itype][jtype][ktype][1])) { + (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rik >= min_cut_3b[itype][jtype][ktype][1])) { del_rkj[0] = x[k][0] - x[j][0]; del_rkj[1] = x[k][1] - x[j][1]; @@ -1139,43 +1181,43 @@ double PairUF3::memory_usage() bytes = 0; - bytes += (double)5*sizeof(double); //num_of_elements, nbody_flag, - //n2body_pot_files, n3body_pot_files, - //tot_pot_files; + bytes += (double) 5 * sizeof(double); //num_of_elements, nbody_flag, + //n2body_pot_files, n3body_pot_files, + //tot_pot_files; - bytes += (double)5*sizeof(double); //bsplines_created, coeff_matrix_dim1, - //coeff_matrix_dim2, coeff_matrix_dim3, - //coeff_matrix_elements_len - bytes += (double)(num_of_elements+1)*(num_of_elements+1)* - (num_of_elements+1)*sizeof(double); //***setflag_3b + bytes += (double) 5 * sizeof(double); //bsplines_created, coeff_matrix_dim1, + //coeff_matrix_dim2, coeff_matrix_dim3, + //coeff_matrix_elements_len + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(double); //***setflag_3b - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut - bytes += (double)(num_of_elements+1)*(num_of_elements+1)* - (num_of_elements+1)*sizeof(double); //***cut_3b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(double); //***cut_3b - bytes += (double)(num_of_elements+1)*(num_of_elements+1)*sizeof(double); //cut_3b_list + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut_3b_list - bytes += (double)(num_of_elements+1)*(num_of_elements+1)* - (num_of_elements+1)*3*sizeof(double); //min_cut_3b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * + sizeof(double); //min_cut_3b - for (int i=1; i < num_of_elements+1; i++) { - for (int j=i; j < num_of_elements+1; j++) { - bytes += (double)2*n2b_knot[i][j].size()*sizeof(double); //n2b_knot - bytes += (double)2*n2b_coeff[i][j].size()*sizeof(double); //n2b_coeff + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = i; j < num_of_elements + 1; j++) { + bytes += (double) 2 * n2b_knot[i][j].size() * sizeof(double); //n2b_knot + bytes += (double) 2 * n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double)2*n3b_knot_matrix[i][j][k][0].size()*sizeof(double); - bytes += (double)2*n3b_knot_matrix[i][j][k][1].size()*sizeof(double); - bytes += (double)2*n3b_knot_matrix[i][j][k][2].size()*sizeof(double); + bytes += (double) 2 * n3b_knot_matrix[i][j][k][0].size() * sizeof(double); + bytes += (double) 2 * n3b_knot_matrix[i][j][k][1].size() * sizeof(double); + bytes += (double) 2 * n3b_knot_matrix[i][j][k][2].size() * sizeof(double); std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - for (int l=0; l < n3b_coeff_matrix[key].size(); l++) { - for (int m=0; m < n3b_coeff_matrix[key][l].size(); m++) { - bytes += (double)2*n3b_coeff_matrix[key][l][m].size()*sizeof(double); + for (int l = 0; l < n3b_coeff_matrix[key].size(); l++) { + for (int m = 0; m < n3b_coeff_matrix[key][l].size(); m++) { + bytes += (double) 2 * n3b_coeff_matrix[key][l][m].size() * sizeof(double); //key = ijk //key = ikj } @@ -1187,19 +1229,18 @@ double PairUF3::memory_usage() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double)2*UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] + bytes += (double) 2 * UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double)2*UFBS3b[i][j][k].memory_usage(); + bytes += (double) 2 * UFBS3b[i][j][k].memory_usage(); } } } } - bytes += (double)(maxshort+1)*sizeof(int); //neighshort, maxshort + bytes += (double) (maxshort + 1) * sizeof(int); //neighshort, maxshort return bytes; } - From 2219e764cec7ab8113771b15f1ce641329f3f31e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 22:26:50 -0400 Subject: [PATCH 040/258] call utils::logmesg() only on rank 0, use c++ string comparisons, remove debug comments --- src/ML-UF3/pair_uf3.cpp | 76 ++++++++++++++++++----------------------- 1 file changed, 34 insertions(+), 42 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index cbde78a43f..a46268092c 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -241,9 +241,10 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - if (utils::strmatch(nbody_on_file, "2B")) - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n", potf_name); - else + if (nbody_on_file == "2B") { + if (comm->me == 0) + utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n", potf_name); + } else error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); @@ -258,25 +259,23 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) "trailing_trim=3"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type, "uk")) { - utils::logmesg(lmp, - "UF3: File {} contains 2-body UF3 potential with uniform " - "knot spacing", - potf_name); + if (knot_type == "uk") { + if (comm->me == 0) + utils::logmesg(lmp, + "UF3: File {} contains 2-body UF3 potential with uniform knot spacing", + potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; - } else if (utils::strmatch(knot_type, "nk")) { - utils::logmesg(lmp, - "UF3: File {} contains 2-body UF3 potential with non-uniform " - "knot spacing", - potf_name); + } else if (knot_type == "nk") { + if (comm->me == 0) + utils::logmesg(lmp, + "UF3: File {} contains 2-body UF3 potential with non-uniform knot spacing", + potf_name); knot_spacing_type_2b[itype][jtype] = 1; knot_spacing_type_2b[jtype][itype] = 1; - /*error->all(FLERR, "UF3: Current implementation only works with uniform " - " knot spacing");*/ } else error->all(FLERR, - "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots). " "Found {} on the 2nd line of {} pot file", knot_type, potf_name); @@ -337,8 +336,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) { - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", potf_name, itype, - jtype, ktype); + if (comm->me == 0) + utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", + potf_name, itype, jtype, ktype); FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) @@ -374,35 +374,32 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name std::string nbody_on_file = fp2nd_line.next_string(); - if (utils::strmatch(nbody_on_file, "3B")) - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n", potf_name); - else + if (nbody_on_file == "3B") { + if (comm->me == 0) + utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n", potf_name); + } else error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); int trailing_trim = fp2nd_line.next_int(); if (leading_trim != 0) - error->all(FLERR, - "UF3: Current implementation is throughly tested only for " - "leading_trim=0\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for leading_trim=0"); if (trailing_trim != 3) - error->all(FLERR, - "UF3: Current implementation is throughly tested only for " - "trailing_trim=3\n"); + error->all(FLERR, "UF3: Current implementation is throughly tested only for trailing_trim=3"); std::string knot_type = fp2nd_line.next_string(); - if (utils::strmatch(knot_type, "uk")) { - utils::logmesg(lmp, - "UF3: File {} contains 3-body UF3 potential with uniform " - "knot spacing\n", - potf_name); + if (knot_type == "uk") { + if (comm->me == 0) + utils::logmesg(lmp, + "UF3: File {} contains 3-body UF3 potential with uniform knot spacing\n", + potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; - } else if (utils::strmatch(knot_type, "nk")) { - utils::logmesg(lmp, - "UF3: File {} contains 3-body UF3 potential with non-uniform " - "knot spacing\n", - potf_name); + } else if (knot_type == "nk") { + if (comm->me == 0) + utils::logmesg(lmp, + "UF3: File {} contains 3-body UF3 potential with non-uniform knot spacing\n", + potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; knot_spacing_type_3b[itype][ktype][jtype] = 1; } else @@ -628,7 +625,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[temp_type1][temp_type2] = fp3rd_line.next_double(); - // if(comm->me==0) utils::logmesg(lmp,"UF3: Cutoff {}\n",cutsq[temp_type1][temp_type2]); cut[temp_type2][temp_type1] = cut[temp_type1][temp_type2]; int temp_line_len = fp3rd_line.next_int(); @@ -649,18 +645,14 @@ void PairUF3::uf3_read_pot_file(char *potf_name) temp_line_len = fp5th_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); - // utils::logmesg(lmp,"UF3:11 {}",temp_line); ValueTokenizer fp6th_line(temp_line); - // if(comm->me==0) utils::logmesg(lmp,"UF3: {}\n",temp_line_len); n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); for (int k = 0; k < temp_line_len; k++) { n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); n2b_coeff[temp_type2][temp_type1][k] = n2b_coeff[temp_type1][temp_type2][k]; - // if(comm->me==0) utils::logmesg(lmp,"UF3: {}\n",n2b_coeff[temp_type1][temp_type2][k]); } - // for(int i=0;ime==0) utils::logmesg(lmp,"UF3: {}\n",n2b_coeff[temp_type1][temp_type2][i]); if (n2b_knot[temp_type1][temp_type2].size() != n2b_coeff[temp_type1][temp_type2].size() + 4) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); From 6bdf9819427fc43b780b1b1f43d556d2b7d79ecf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:08:51 -0400 Subject: [PATCH 041/258] don't use pow() function for simple square --- src/ML-UF3/uf3_bspline_basis2.cpp | 42 +++++++++++++++---------------- 1 file changed, 21 insertions(+), 21 deletions(-) diff --git a/src/ML-UF3/uf3_bspline_basis2.cpp b/src/ML-UF3/uf3_bspline_basis2.cpp index fb345cc10b..7c16ab79d0 100644 --- a/src/ML-UF3/uf3_bspline_basis2.cpp +++ b/src/ML-UF3/uf3_bspline_basis2.cpp @@ -14,10 +14,10 @@ #include "uf3_bspline_basis2.h" -#include "utils.h" -#include +#include "math_special.h" using namespace LAMMPS_NS; +using MathSpecial::square; // Constructor // Initializes coefficients and knots @@ -28,45 +28,45 @@ uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double double c0, c1, c2; - c0 = coefficient * - (pow(knots[0], 2) / - (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + c0 = coefficient + * (square(knots[0]) + / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); c1 = coefficient * - (-2 * knots[0] / - (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (-2.0 * knots[0] / + (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); c2 = coefficient * - (1 / (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (1.0 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); c0 = coefficient * (-knots[1] * knots[3] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - knots[0] * knots[2] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); c1 = coefficient * (knots[1] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + knots[3] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + knots[0] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2)) + + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])) + knots[2] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); c2 = coefficient * - (-1 / (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - - 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (-1.0 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1.0 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); c0 = coefficient * - (pow(knots[3], 2) / - (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (square(knots[3]) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); c1 = coefficient * - (-2 * knots[3] / - (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (-2.0 * knots[3] / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); c2 = coefficient * - (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (1.0 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); From 584137f104f8dda43d24a6b1b3c875674e43f3f0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:36:13 -0400 Subject: [PATCH 042/258] remove num_of_elements class variable, just use local copy of atom->ntypes --- src/KOKKOS/pair_uf3_kokkos.cpp | 3 +++ src/ML-UF3/pair_uf3.cpp | 7 ++++--- src/ML-UF3/pair_uf3.h | 2 +- 3 files changed, 8 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 7c524b8d61..067f3200a0 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -207,6 +207,7 @@ template double PairUF3Kokkos::init_one(int i, in template void PairUF3Kokkos::create_coefficients() { + const int num_of_elements = atom->ntypes; coefficients_created = 1; /*for (int i = 1; i < num_of_elements + 1; i++) { @@ -266,6 +267,7 @@ template void PairUF3Kokkos::create_coefficients( template void PairUF3Kokkos::create_2b_coefficients() { + const int num_of_elements = atom->ntypes; // Setup interaction pair map //TODO: Instead of using map2b and map3b use simple indexing @@ -356,6 +358,7 @@ template void PairUF3Kokkos::create_2b_coefficien template void PairUF3Kokkos::create_3b_coefficients() { + const int num_of_elements = atom->ntypes; // Init interaction map for 3B Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index a46268092c..a286a01b7d 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -83,7 +83,7 @@ void PairUF3::settings(int narg, char **arg) "Invalid number of arguments for pair_style uf3" " Are you using a 2-body or 2 & 3-body UF potential?"); nbody_flag = utils::numeric(FLERR, arg[0], true, lmp); - num_of_elements = atom->ntypes; + const int num_of_elements = atom->ntypes; if (nbody_flag == 2) { pot_3b = false; manybody_flag = 0; @@ -133,6 +133,7 @@ void PairUF3::coeff(int narg, char **arg) void PairUF3::allocate() { allocated = 1; + const int num_of_elements = atom->ntypes; // Contains info about wether UF potential were found for type i and j memory->create(setflag, num_of_elements + 1, num_of_elements + 1, "pair:setflag"); @@ -842,6 +843,7 @@ double PairUF3::init_one(int i /*i*/, int /*j*/ j) void PairUF3::create_bsplines() { + const int num_of_elements = atom->ntypes; bsplines_created = 1; for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { @@ -1169,10 +1171,9 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double PairUF3::memory_usage() { + const int num_of_elements = atom->ntypes; double bytes = Pair::memory_usage(); - bytes = 0; - bytes += (double) 5 * sizeof(double); //num_of_elements, nbody_flag, //n2body_pot_files, n3body_pot_files, //tot_pot_files; diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 79627e0def..d3e988cc1e 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -53,7 +53,7 @@ class PairUF3 : public Pair { void uf3_read_pot_file(char *potf_name); void uf3_read_pot_file(int i, int j, char *potf_name); void uf3_read_pot_file(int i, int j, int k, char *potf_name); - int num_of_elements, nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; + int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; int bsplines_created; int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; bool pot_3b; From c5262873b0e491b6c132005628290495f060028a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:36:57 -0400 Subject: [PATCH 043/258] initialize all class pointers to null, delete all allocated storage --- src/ML-UF3/pair_uf3.cpp | 6 +++++- src/ML-UF3/uf3_triplet_bspline.cpp | 3 ++- 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index a286a01b7d..f9bf8fdbf7 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -40,7 +40,9 @@ using MathConst::THIRD; /* ---------------------------------------------------------------------- */ -PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp) +PairUF3::PairUF3(LAMMPS *lmp) : + Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), + cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr) { single_enable = 1; // 1 if single() routine exists restartinfo = 0; // 1 if pair style writes restart info @@ -60,6 +62,7 @@ PairUF3::~PairUF3() memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(cut); + memory->destroy(knot_spacing_type_2b); if (pot_3b) { memory->destroy(setflag_3b); @@ -67,6 +70,7 @@ PairUF3::~PairUF3() memory->destroy(cut_3b_list); memory->destroy(min_cut_3b); memory->destroy(neighshort); + memory->destroy(knot_spacing_type_3b); } } } diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp index d9199d301c..a2087bd3a1 100644 --- a/src/ML-UF3/uf3_triplet_bspline.cpp +++ b/src/ML-UF3/uf3_triplet_bspline.cpp @@ -13,7 +13,7 @@ #include "uf3_triplet_bspline.h" #include "error.h" -#include + #include using namespace LAMMPS_NS; @@ -306,6 +306,7 @@ int uf3_triplet_bspline::get_starting_index_nonuniform(const std::vector } } } + return -1; } double uf3_triplet_bspline::memory_usage() From 1fff0a33fce72c1f0451e3a01f732ff9fbdd4f39 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:37:22 -0400 Subject: [PATCH 044/258] drop log messages --- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 22 +++--- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 22 +++--- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 26 +++--- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 28 +++---- src/KOKKOS/pair_uf3_kokkos.cpp | 4 +- src/ML-UF3/pair_uf3.cpp | 79 +------------------ 6 files changed, 43 insertions(+), 138 deletions(-) diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 index b1d413be3e..743e1a1e97 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -41,9 +41,7 @@ mass 1 183.84 pair_style uf3 2 pair_coeff 1 1 W_W.uf3 -UF3: W_W.uf3 file should contain UF3 potential for 1 1 -UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing + # # ============= Setup output @@ -88,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0344829 on 1 procs for 100 steps with 128 atoms +Loop time of 0.0333361 on 1 procs for 100 steps with 128 atoms -Performance: 125.280 ns/day, 0.192 hours/ns, 2899.990 timesteps/s, 371.199 katom-step/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 129.589 ns/day, 0.185 hours/ns, 2999.749 timesteps/s, 383.968 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.033254 | 0.033254 | 0.033254 | 0.0 | 96.44 +Pair | 0.032205 | 0.032205 | 0.032205 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00069442 | 0.00069442 | 0.00069442 | 0.0 | 2.01 -Output | 0.0001137 | 0.0001137 | 0.0001137 | 0.0 | 0.33 -Modify | 0.0002176 | 0.0002176 | 0.0002176 | 0.0 | 0.63 -Other | | 0.0002033 | | | 0.59 +Comm | 0.00067389 | 0.00067389 | 0.00067389 | 0.0 | 2.02 +Output | 9.6021e-05 | 9.6021e-05 | 9.6021e-05 | 0.0 | 0.29 +Modify | 0.00019596 | 0.00019596 | 0.00019596 | 0.0 | 0.59 +Other | | 0.0001652 | | | 0.50 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 index fa1455369b..3814e71f4e 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -41,9 +41,7 @@ mass 1 183.84 pair_style uf3 2 pair_coeff 1 1 W_W.uf3 -UF3: W_W.uf3 file should contain UF3 potential for 1 1 -UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacing + # # ============= Setup output @@ -88,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes 80 173.31044 -4.893466 0 -4.8712389 -397601.62 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.00969615 on 4 procs for 100 steps with 128 atoms +Loop time of 0.0147453 on 4 procs for 100 steps with 128 atoms -Performance: 445.538 ns/day, 0.054 hours/ns, 10313.372 timesteps/s, 1.320 Matom-step/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 292.975 ns/day, 0.082 hours/ns, 6781.825 timesteps/s, 868.074 katom-step/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0075573 | 0.0076696 | 0.007725 | 0.1 | 79.10 +Pair | 0.0086489 | 0.010103 | 0.0115 | 1.4 | 68.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0017105 | 0.0017634 | 0.0018792 | 0.2 | 18.19 -Output | 6.7305e-05 | 7.2505e-05 | 8.2576e-05 | 0.0 | 0.75 -Modify | 4.551e-05 | 4.8142e-05 | 5.4109e-05 | 0.0 | 0.50 -Other | | 0.0001425 | | | 1.47 +Comm | 0.0027662 | 0.0041052 | 0.0055079 | 2.1 | 27.84 +Output | 0.00012555 | 0.0001367 | 0.00015958 | 0.0 | 0.93 +Modify | 6.4367e-05 | 7.9187e-05 | 9.3374e-05 | 0.0 | 0.54 +Other | | 0.000321 | | | 2.18 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 index f8c3dd8af6..014ef3df49 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -41,15 +41,7 @@ mass 1 183.84 pair_style uf3 3 pair_coeff 1 1 W_W.uf3 -UF3: W_W.uf3 file should contain UF3 potential for 1 1 -UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3 -UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 -UF3: File W_W_W.uf3 contains 3-body UF3 potential -UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform knot spacing -UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 -UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 -UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 +pair_coeff 3b 1 1 1 W_W_W.uf3 # # ============= Setup output @@ -94,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.477708 on 1 procs for 100 steps with 128 atoms +Loop time of 0.48771 on 1 procs for 100 steps with 128 atoms -Performance: 9.043 ns/day, 2.654 hours/ns, 209.333 timesteps/s, 26.795 katom-step/s +Performance: 8.858 ns/day, 2.709 hours/ns, 205.040 timesteps/s, 26.245 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.47636 | 0.47636 | 0.47636 | 0.0 | 99.72 +Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0007585 | 0.0007585 | 0.0007585 | 0.0 | 0.16 -Output | 0.00016112 | 0.00016112 | 0.00016112 | 0.0 | 0.03 -Modify | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.04 -Other | | 0.0002393 | | | 0.05 +Comm | 0.00078 | 0.00078 | 0.00078 | 0.0 | 0.16 +Output | 0.0001819 | 0.0001819 | 0.0001819 | 0.0 | 0.04 +Modify | 0.00020794 | 0.00020794 | 0.00020794 | 0.0 | 0.04 +Other | | 0.0002902 | | | 0.06 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 index 6dc5283901..3dfbf8e5d7 100644 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 +++ b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-331-ga26c281a63) +LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential @@ -41,15 +41,7 @@ mass 1 183.84 pair_style uf3 3 pair_coeff 1 1 W_W.uf3 -UF3: W_W.uf3 file should contain UF3 potential for 1 1 -UF3: File W_W.uf3 contains 2-body UF3 potential -UF3: File W_W.uf3 contains 2-body UF3 potential with uniform knot spacingpair_coeff 3b 1 1 1 W_W_W.uf3 -UF3: W_W_W.uf3 file should contain UF3 potential for 1 1 1 -UF3: File W_W_W.uf3 contains 3-body UF3 potential -UF3: File W_W_W.uf3 contains 3-body UF3 potential with uniform knot spacing -UF3: 3b min cutoff W_W_W.uf3 1-1-1_jk=1.5 1-1-1_jk=1.5 -UF3: 3b min cutoff W_W_W.uf3 1-1-1_ik=1.5 1-1-1_ik=1.5 -UF3: 3b min cutoff W_W_W.uf3 1-1-1_ij=1.5 1-1-1_ij=1.5 +pair_coeff 3b 1 1 1 W_W_W.uf3 # # ============= Setup output @@ -94,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.130504 on 4 procs for 100 steps with 128 atoms +Loop time of 0.2463 on 4 procs for 100 steps with 128 atoms -Performance: 33.102 ns/day, 0.725 hours/ns, 766.258 timesteps/s, 98.081 katom-step/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 17.540 ns/day, 1.368 hours/ns, 406.010 timesteps/s, 51.969 katom-step/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.1177 | 0.12008 | 0.12246 | 0.7 | 92.01 +Pair | 0.12087 | 0.18077 | 0.24119 | 13.8 | 73.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0074641 | 0.0098397 | 0.012226 | 2.4 | 7.54 -Output | 0.00012713 | 0.00013807 | 0.0001675 | 0.0 | 0.11 -Modify | 8.7486e-05 | 9.3752e-05 | 0.00010061 | 0.0 | 0.07 -Other | | 0.0003502 | | | 0.27 +Comm | 0.0041617 | 0.064599 | 0.12453 | 23.1 | 26.23 +Output | 0.00029596 | 0.00031702 | 0.00036352 | 0.0 | 0.13 +Modify | 0.00012969 | 0.00013491 | 0.00014544 | 0.0 | 0.05 +Other | | 0.00048 | | | 0.19 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 067f3200a0..5f2039fe39 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -219,7 +219,7 @@ template void PairUF3Kokkos::create_coefficients( } }*/ - if (pot_3b){ + if (pot_3b) { for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { @@ -851,7 +851,7 @@ template void PairUF3Kokkos::compute(int eflag_in // loop over neighbor list of my atoms - if (evflag){ + if (evflag) { Kokkos::parallel_reduce( Kokkos::RangePolicy>(0, inum), *this, ev); } diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index f9bf8fdbf7..858f25cb8d 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -209,10 +209,6 @@ void PairUF3::allocate() void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) { - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {}\n", potf_name, itype, - jtype); - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); @@ -246,10 +242,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - if (nbody_on_file == "2B") { - if (comm->me == 0) - utils::logmesg(lmp, "UF3: File {} contains 2-body UF3 potential\n", potf_name); - } else + if (nbody_on_file != "2B") error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); @@ -265,17 +258,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { - if (comm->me == 0) - utils::logmesg(lmp, - "UF3: File {} contains 2-body UF3 potential with uniform knot spacing", - potf_name); knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; } else if (knot_type == "nk") { - if (comm->me == 0) - utils::logmesg(lmp, - "UF3: File {} contains 2-body UF3 potential with non-uniform knot spacing", - potf_name); knot_spacing_type_2b[itype][jtype] = 1; knot_spacing_type_2b[jtype][itype] = 1; } else @@ -341,10 +326,6 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) { - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file should contain UF3 potential for {} {} {}\n", - potf_name, itype, jtype, ktype); - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); @@ -378,11 +359,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name temp_line); std::string nbody_on_file = fp2nd_line.next_string(); - - if (nbody_on_file == "3B") { - if (comm->me == 0) - utils::logmesg(lmp, "UF3: File {} contains 3-body UF3 potential\n", potf_name); - } else + if (nbody_on_file != "3B") error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file); int leading_trim = fp2nd_line.next_int(); @@ -394,17 +371,9 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { - if (comm->me == 0) - utils::logmesg(lmp, - "UF3: File {} contains 3-body UF3 potential with uniform knot spacing\n", - potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; } else if (knot_type == "nk") { - if (comm->me == 0) - utils::logmesg(lmp, - "UF3: File {} contains 3-body UF3 potential with non-uniform knot spacing\n", - potf_name); knot_spacing_type_3b[itype][jtype][ktype] = 1; knot_spacing_type_3b[itype][ktype][jtype] = 1; } else @@ -463,13 +432,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name } min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; - //min_cut_3b[itype][jtype][ktype][0] --> cutoff for jk distance - min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_jk={} {}-{}-{}_jk={}\n", potf_name, itype, - jtype, ktype, min_cut_3b[itype][jtype][ktype][0], itype, ktype, jtype, - min_cut_3b[itype][ktype][jtype][0]); int num_knots_3b_ik = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ik); @@ -487,13 +450,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name } min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0]; - //min_cut_3b[itype][jtype][ktype][1] --> cutoff for ik distance - min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ik={} {}-{}-{}_ik={}\n", potf_name, itype, - jtype, ktype, min_cut_3b[itype][jtype][ktype][1], itype, ktype, jtype, - min_cut_3b[itype][ktype][jtype][2]); int num_knots_3b_ij = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ij); @@ -511,12 +468,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name } min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; - //min_cut_3b[itype][jtype][ktype][2] --> cutoff for ij distance min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_ij={} {}-{}-{}_ij={}\n", potf_name, itype, - jtype, ktype, min_cut_3b[itype][jtype][ktype][2], itype, ktype, jtype, - min_cut_3b[itype][ktype][jtype][1]); temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); @@ -597,8 +549,6 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name void PairUF3::uf3_read_pot_file(char *potf_name) { - if (comm->me == 0) utils::logmesg(lmp, "\nUF3: Opening {} file\n", potf_name); - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); @@ -613,10 +563,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) error->all(FLERR, "UF3: {} file is not UF3 POT type, found type {} {} on the file", potf_name, fp1st_line.next(), fp1st_line.next()); - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file is of type {} {}\n", potf_name, fp1st_line.next(), - fp1st_line.next()); - temp_line = txtfilereader.next_line(1); Tokenizer fp2nd_line(temp_line); if (fp2nd_line.contains("2B") == 1) { @@ -624,9 +570,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) ValueTokenizer fp3rd_line(temp_line); int temp_type1 = fp3rd_line.next_int(); int temp_type2 = fp3rd_line.next_int(); - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file contains 2-body UF3 potential for {} {}\n", potf_name, - temp_type1, temp_type2); //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared cut[temp_type1][temp_type2] = fp3rd_line.next_double(); @@ -670,9 +613,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) int temp_type1 = fp3rd_line.next_int(); int temp_type2 = fp3rd_line.next_int(); int temp_type3 = fp3rd_line.next_int(); - if (comm->me == 0) - utils::logmesg(lmp, "UF3: {} file contains 3-body UF3 potential for {} {} {}\n", potf_name, - temp_type1, temp_type2, temp_type3); double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); @@ -712,11 +652,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][0] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_0={} {}-{}-{}_0={}\n", potf_name, - temp_type1, temp_type2, temp_type3, - min_cut_3b[temp_type1][temp_type2][temp_type3][0], temp_type1, temp_type3, - temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][0]); temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); @@ -733,11 +668,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][2] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_1={} {}-{}-{}_2={}\n", potf_name, - temp_type1, temp_type2, temp_type3, - min_cut_3b[temp_type1][temp_type2][temp_type3][1], temp_type1, temp_type3, - temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]); temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); @@ -754,11 +684,6 @@ void PairUF3::uf3_read_pot_file(char *potf_name) n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][1] = n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; - if (comm->me == 0) - utils::logmesg(lmp, "UF3: 3b min cutoff {} {}-{}-{}_2={} {}-{}-{}_1={}\n", potf_name, - temp_type1, temp_type2, temp_type3, - min_cut_3b[temp_type1][temp_type2][temp_type3][2], temp_type1, temp_type3, - temp_type2, min_cut_3b[temp_type1][temp_type3][temp_type2][2]); temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); From a6230ba147c4e317faf72d7af5fc5740de3dc03d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Mar 2024 23:49:09 -0400 Subject: [PATCH 045/258] replace pow(x,2) and pow(x,3) with square() and cube() --- src/KOKKOS/pair_uf3_kokkos.cpp | 330 ++++++++++++++--------------- src/ML-UF3/uf3_bspline_basis3.cpp | 333 +++++++++++++++--------------- 2 files changed, 333 insertions(+), 330 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 5f2039fe39..176fc9fe05 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -28,6 +28,7 @@ #include "kokkos.h" #include "kokkos_type.h" #include "math_const.h" +#include "math_special_kokkos.h" #include "memory.h" #include "memory_kokkos.h" #include "neigh_list_kokkos.h" @@ -35,14 +36,15 @@ #include "neighbor.h" #include "pair_kokkos.h" #include "text_file_reader.h" + #include #include #include -#include - using namespace LAMMPS_NS; using namespace MathConst; +using MathSpecialKokkos::cube; +using MathSpecialKokkos::square; template PairUF3Kokkos::PairUF3Kokkos(LAMMPS *lmp) : PairUF3(lmp) { @@ -1363,261 +1365,261 @@ std::vector PairUF3Kokkos::get_constants(double *knots, dou std::vector constants(16); constants[0] = coefficient * - (-pow(knots[0], 3) / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-cube(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants[1] = coefficient * - (3 * pow(knots[0], 2) / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (3 * square(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants[2] = coefficient * (-3 * knots[0] / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants[3] = coefficient * (1 / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants[4] = coefficient * - (pow(knots[1], 2) * knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (square(knots[1]) * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + - pow(knots[0], 2) * knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + square(knots[0]) * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[0] * knots[1] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants[5] = coefficient * - (-pow(knots[1], 2) / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-square(knots[1]) / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - 2 * knots[1] * knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - - pow(knots[0], 2) / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + square(knots[0]) / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - 2 * knots[0] * knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - knots[0] * knots[1] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - knots[0] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - knots[1] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants[6] = coefficient * (2 * knots[1] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + 2 * knots[0] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[0] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + knots[1] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants[7] = coefficient * (-1 / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - 1 / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - 1 / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants[8] = coefficient * - (-knots[0] * pow(knots[3], 2) / + (-knots[0] * square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - knots[1] * knots[3] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - - knots[2] * pow(knots[4], 2) / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[2] * square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants[9] = coefficient * (2 * knots[0] * knots[3] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + - pow(knots[3], 2) / + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + knots[1] * knots[3] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + knots[1] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + knots[3] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + 2 * knots[2] * knots[4] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) + - pow(knots[4], 2) / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) + + square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants[10] = coefficient * (-knots[0] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - 2 * knots[3] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - knots[1] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[3] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[2] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) - + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) - 2 * knots[4] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants[11] = coefficient * (1 / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + 1 / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + 1 / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants[12] = coefficient * - (pow(knots[4], 3) / + (cube(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); constants[13] = coefficient * - (-3 * pow(knots[4], 2) / + (-3 * square(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); constants[14] = coefficient * (3 * knots[4] / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); constants[15] = coefficient * (-1 / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); return constants; } @@ -1628,38 +1630,38 @@ std::vector PairUF3Kokkos::get_dnconstants(double *knots, d std::vector constants(9); constants[0] = coefficient * - (pow(knots[0], 2) / - (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (square(knots[0]) / + (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); constants[1] = coefficient * (-2 * knots[0] / - (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); constants[2] = coefficient * - (1 / (pow(knots[0], 2) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); + (1 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); constants[3] = coefficient * (-knots[1] * knots[3] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - knots[0] * knots[2] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); constants[4] = coefficient * (knots[1] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + knots[3] / - (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + + (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) + knots[0] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2)) + + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2])) + knots[2] / - (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); constants[5] = coefficient * - (-1 / (pow(knots[1], 2) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - - 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + pow(knots[2], 2))); + (-1 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - + 1 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); constants[6] = coefficient * - (pow(knots[3], 2) / - (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (square(knots[3]) / + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); constants[7] = coefficient * (-2 * knots[3] / - (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); constants[8] = coefficient * - (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + pow(knots[3], 2))); + (1 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); return constants; } diff --git a/src/ML-UF3/uf3_bspline_basis3.cpp b/src/ML-UF3/uf3_bspline_basis3.cpp index 0778ae82a3..3ed256777b 100644 --- a/src/ML-UF3/uf3_bspline_basis3.cpp +++ b/src/ML-UF3/uf3_bspline_basis3.cpp @@ -14,10 +14,11 @@ #include "uf3_bspline_basis3.h" -#include "utils.h" -#include +#include "math_special.h" using namespace LAMMPS_NS; +using MathSpecial::cube; +using MathSpecial::square; // Constructor // Initializes coefficients and knots @@ -29,27 +30,27 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double double c0, c1, c2, c3; c0 = coefficient * - (-pow(knots[0], 3) / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-cube(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); c1 = coefficient * - (3 * pow(knots[0], 2) / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (3.0 * square(knots[0]) / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); c2 = coefficient * - (-3 * knots[0] / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (-3.0 * knots[0] / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); c3 = coefficient * - (1 / - (-pow(knots[0], 3) + pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + - pow(knots[0], 2) * knots[3] - knots[0] * knots[1] * knots[2] - + (1.0 / + (-cube(knots[0]) + square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + + square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); constants.push_back(c0); @@ -57,245 +58,245 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double constants.push_back(c2); constants.push_back(c3); c0 = coefficient * - (pow(knots[1], 2) * knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (square(knots[1]) * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + - pow(knots[0], 2) * knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + square(knots[0]) * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[0] * knots[1] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); c1 = coefficient * - (-pow(knots[1], 2) / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-square(knots[1]) / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - - 2 * knots[1] * knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + 2.0 * knots[1] * knots[4] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - - pow(knots[0], 2) / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + square(knots[0]) / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - - 2 * knots[0] * knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + 2.0 * knots[0] * knots[2] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - knots[0] * knots[1] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - knots[0] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) - + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) - knots[1] * knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); c2 = coefficient * - (2 * knots[1] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (2.0 * knots[1] / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + knots[4] / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) + - 2 * knots[0] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + 2.0 * knots[0] / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[2] / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) + knots[0] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + knots[1] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2)) + + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3])) + knots[3] / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); c3 = coefficient * - (-1 / - (-pow(knots[1], 3) + pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + - pow(knots[1], 2) * knots[4] - knots[1] * knots[2] * knots[3] - + (-1.0 / + (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + + square(knots[1]) * knots[4] - knots[1] * knots[2] * knots[3] - knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + knots[2] * knots[3] * knots[4]) - - 1 / - (-pow(knots[0], 2) * knots[1] + pow(knots[0], 2) * knots[2] + + 1.0 / + (-square(knots[0]) * knots[1] + square(knots[0]) * knots[2] + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - - knots[0] * pow(knots[2], 2) - knots[0] * knots[2] * knots[3] - - knots[1] * knots[2] * knots[3] + pow(knots[2], 2) * knots[3]) - - 1 / - (-knots[0] * pow(knots[1], 2) + knots[0] * knots[1] * knots[2] + + knots[0] * square(knots[2]) - knots[0] * knots[2] * knots[3] - + knots[1] * knots[2] * knots[3] + square(knots[2]) * knots[3]) - + 1.0 / + (-knots[0] * square(knots[1]) + knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + - pow(knots[1], 2) * knots[3] - knots[1] * knots[2] * knots[3] - - knots[1] * pow(knots[3], 2) + knots[2] * pow(knots[3], 2))); + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - + knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); constants.push_back(c3); c0 = coefficient * - (-knots[0] * pow(knots[3], 2) / + (-knots[0] * square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - knots[1] * knots[3] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - - knots[2] * pow(knots[4], 2) / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - + knots[2] * square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); c1 = coefficient * - (2 * knots[0] * knots[3] / + (2.0 * knots[0] * knots[3] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + - pow(knots[3], 2) / + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + knots[1] * knots[3] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + knots[1] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + knots[3] * knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + - 2 * knots[2] * knots[4] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + 2.0 * knots[2] * knots[4] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) + - pow(knots[4], 2) / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) + + square(knots[4]) / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); c2 = coefficient * (-knots[0] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - - 2 * knots[3] / + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - + 2.0 * knots[3] / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) - + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) - knots[1] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[3] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[4] / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) - + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) - knots[2] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2)) - - 2 * knots[4] / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4])) - + 2.0 * knots[4] / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); c3 = coefficient * - (1 / + (1.0 / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + - knots[0] * knots[2] * knots[3] - knots[0] * pow(knots[3], 2) + - knots[1] * knots[2] * knots[3] - knots[1] * pow(knots[3], 2) - - knots[2] * pow(knots[3], 2) + pow(knots[3], 3)) + - 1 / - (-pow(knots[1], 2) * knots[2] + pow(knots[1], 2) * knots[3] + + knots[0] * knots[2] * knots[3] - knots[0] * square(knots[3]) + + knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) - + knots[2] * square(knots[3]) + cube(knots[3])) + + 1.0 / + (-square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - - knots[1] * pow(knots[3], 2) - knots[1] * knots[3] * knots[4] - - knots[2] * knots[3] * knots[4] + pow(knots[3], 2) * knots[4]) + - 1 / - (-knots[1] * pow(knots[2], 2) + knots[1] * knots[2] * knots[3] + + knots[1] * square(knots[3]) - knots[1] * knots[3] * knots[4] - + knots[2] * knots[3] * knots[4] + square(knots[3]) * knots[4]) + + 1.0 / + (-knots[1] * square(knots[2]) + knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + - pow(knots[2], 2) * knots[4] - knots[2] * knots[3] * knots[4] - - knots[2] * pow(knots[4], 2) + knots[3] * pow(knots[4], 2))); + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - + knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); constants.push_back(c3); c0 = coefficient * - (pow(knots[4], 3) / + (cube(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); c1 = coefficient * - (-3 * pow(knots[4], 2) / + (-3.0 * square(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); c2 = coefficient * - (3 * knots[4] / + (3.0 * knots[4] / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); c3 = coefficient * - (-1 / + (-1.0 / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + - knots[1] * knots[3] * knots[4] - knots[1] * pow(knots[4], 2) + - knots[2] * knots[3] * knots[4] - knots[2] * pow(knots[4], 2) - knots[3] * pow(knots[4], 2) + - pow(knots[4], 3))); + knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + + cube(knots[4]))); constants.push_back(c0); constants.push_back(c1); constants.push_back(c2); From 801ceea90abda4715d03900aa95833f322443eb4 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 1 Apr 2024 18:33:02 -0400 Subject: [PATCH 046/258] Pimplifying the code Attempt-1 --- src/KOKKOS/pair_uf3_kokkos.cpp | 59 +++--- src/ML-UF3/pair_uf3.cpp | 331 ++++++++++++++++++++------------- src/ML-UF3/pair_uf3.h | 28 ++- 3 files changed, 262 insertions(+), 156 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 176fc9fe05..3be2eae34d 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -18,6 +18,7 @@ Richard Hennig (Univ of Florida) ---------------------------------------------------------------------- */ +#include "pair_uf3.h" #include "pair_uf3_kokkos.h" #include "atom_kokkos.h" @@ -55,6 +56,7 @@ template PairUF3Kokkos::PairUF3Kokkos(LAMMPS *lmp execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + } template PairUF3Kokkos::~PairUF3Kokkos() @@ -270,6 +272,8 @@ template void PairUF3Kokkos::create_coefficients( template void PairUF3Kokkos::create_2b_coefficients() { const int num_of_elements = atom->ntypes; + std::vector>>& n2b_knot = get_n2b_knot(); + std::vector>>& n2b_coeff = get_n2b_coeff(); // Setup interaction pair map //TODO: Instead of using map2b and map3b use simple indexing @@ -317,7 +321,7 @@ template void PairUF3Kokkos::create_2b_coefficien for (int k = 0; k < n2b_knot[i][j].size(); k++) { d_n2b_knot_view(map2b_view(i, j), k) = n2b_knot[i][j][k]; } - d_n2b_knot_spacings_view(map2b_view(i, j)) = UFBS2b[i][j].knot_spacing; + d_n2b_knot_spacings_view(map2b_view(i, j)) = get_knot_spacing_2b(i,j); } } @@ -361,6 +365,10 @@ template void PairUF3Kokkos::create_2b_coefficien template void PairUF3Kokkos::create_3b_coefficients() { const int num_of_elements = atom->ntypes; + std::vector>>>>& n3b_knot_matrix = + get_n3b_knot_matrix(); + //std::unordered_map>>>& + // n3b_coeff_matrix = get_n3b_coeff_matrix(); // Init interaction map for 3B Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); @@ -393,7 +401,8 @@ template void PairUF3Kokkos::create_3b_coefficien max_knots = max(max_knots, max(n3b_knot_matrix[i][j][k][0].size(), - max(n3b_knot_matrix[i][j][k][1].size(), n3b_knot_matrix[i][j][k][2].size()))); + max(n3b_knot_matrix[i][j][k][1].size(), + n3b_knot_matrix[i][j][k][2].size()))); // Init knot matrix view @@ -412,9 +421,12 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 0; m < n3b_knot_matrix[i][j][k][2].size(); m++) d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = n3b_knot_matrix[i][j][k][2][m]; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = UFBS3b[i][j][k].knot_spacing_ij; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = UFBS3b[i][j][k].knot_spacing_ik; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = UFBS3b[i][j][k].knot_spacing_jk; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = get_knot_spacing_3b_ij(i,j,k); + //uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = get_knot_spacing_3b_ik(i,j,k); + //uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = get_knot_spacing_3b_jk(i,j,k); + //uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; } Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view); Kokkos::deep_copy(d_n3b_knot_matrix_spacings, d_n3b_knot_matrix_spacings_view); @@ -448,10 +460,13 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { - for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix[key][i][j].size() - 1; k++) { - d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = n3b_coeff_matrix[key][i][j][k]; + std::vector>> n3b_coeff_matrix_key = + get_n3b_coeff_matrix_key(key); + for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { + for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix_key[i][j].size() - 1; k++) { + d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = + n3b_coeff_matrix_key[i][j][k]; } } } @@ -483,37 +498,39 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { - for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix[key][i][j].size() - 1; k++) { + std::vector>> n3b_coeff_matrix_key = + get_n3b_coeff_matrix_key(key); + for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { + for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix_key[i][j].size() - 1; k++) { F_FLOAT dntemp4 = 3 / (n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) = - (n3b_coeff_matrix[key][i][j][k + 1] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + (n3b_coeff_matrix_key[i][j][k + 1] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < n3b_coeff_matrix[key].size(); i++) { + for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { std::vector> dncoeff_vect2; - for (int j = 0; j < n3b_coeff_matrix[key][i].size() - 1; j++) { + for (int j = 0; j < n3b_coeff_matrix_key[i].size() - 1; j++) { F_FLOAT dntemp4 = 3 / (n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); std::vector dncoeff_vect; - for (int k = 0; k < n3b_coeff_matrix[key][i][j].size(); k++) { + for (int k = 0; k < n3b_coeff_matrix_key[i][j].size(); k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) = - (n3b_coeff_matrix[key][i][j + 1][k] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + (n3b_coeff_matrix_key[i][j + 1][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < n3b_coeff_matrix[key].size() - 1; i++) { + for (int i = 0; i < n3b_coeff_matrix_key.size() - 1; i++) { F_FLOAT dntemp4 = 3 / (n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); - for (int j = 0; j < n3b_coeff_matrix[key][i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix[key][i][j].size(); k++) { + for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < n3b_coeff_matrix_key[i][j].size(); k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) = - (n3b_coeff_matrix[key][i + 1][j][k] - n3b_coeff_matrix[key][i][j][k]) * dntemp4; + (n3b_coeff_matrix_key[i + 1][j][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 858f25cb8d..4bd4e64980 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -34,6 +34,20 @@ #include "text_file_reader.h" #include +#include + +namespace LAMMPS_NS{ + struct UF3Impl { + //int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; + //double ***cut_3b, **cut_3b_list, ****min_cut_3b; + + std::vector>> n2b_knot, n2b_coeff; + std::vector>>>> n3b_knot_matrix; + std::unordered_map>>> n3b_coeff_matrix; + std::vector> UFBS2b; + std::vector>> UFBS3b; + }; +} using namespace LAMMPS_NS; using MathConst::THIRD; @@ -41,9 +55,18 @@ using MathConst::THIRD; /* ---------------------------------------------------------------------- */ PairUF3::PairUF3(LAMMPS *lmp) : + //Pair(lmp), cut(nullptr) Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr) { + uf3_impl = new UF3Impl; + //uf3_impl->setflag_3b = nullptr; + //uf3_impl->knot_spacing_type_2b = nullptr; + //uf3_impl->knot_spacing_type_3b = nullptr; + //uf3_impl->cut_3b = nullptr; + //uf3_impl->cut_3b_list = nullptr; + //uf3_impl->min_cut_3b = nullptr; + single_enable = 1; // 1 if single() routine exists restartinfo = 0; // 1 if pair style writes restart info maxshort = 10; @@ -73,6 +96,7 @@ PairUF3::~PairUF3() memory->destroy(knot_spacing_type_3b); } } + delete uf3_impl; } /* ---------------------------------------------------------------------- @@ -155,27 +179,28 @@ void PairUF3::allocate() "pair:knot_spacing_2b"); // Contains knot_vect of 2-body potential for type i and j - n2b_knot.resize(num_of_elements + 1); - n2b_coeff.resize(num_of_elements + 1); - UFBS2b.resize(num_of_elements + 1); + uf3_impl->n2b_knot.resize(num_of_elements + 1); + uf3_impl->n2b_coeff.resize(num_of_elements + 1); + uf3_impl->UFBS2b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { - n2b_knot[i].resize(num_of_elements + 1); - n2b_coeff[i].resize(num_of_elements + 1); - UFBS2b[i].resize(num_of_elements + 1); + uf3_impl->n2b_knot[i].resize(num_of_elements + 1); + uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); + uf3_impl->UFBS2b[i].resize(num_of_elements + 1); } if (pot_3b) { // Contains info about wether UF potential were found for type i, j and k - memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, - "pair:setflag_3b"); + memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:setflag_3b"); // Contains info about 3-body cutoff distance for type i, j and k - memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, - "pair:cut_3b"); + memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:cut_3b"); // Contains info about 3-body cutoff distance for type i, j and k // for constructing 3-body list - memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, "pair:cut_3b_list"); + memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, + "pair:cut_3b_list"); // Contains info about minimum 3-body cutoff distance for type i, j and k - memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, 3, - "pair:min_cut_3b"); + memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, 3, "pair:min_cut_3b"); //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, @@ -193,14 +218,14 @@ void PairUF3::allocate() } } } - n3b_knot_matrix.resize(num_of_elements + 1); - UFBS3b.resize(num_of_elements + 1); + uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); + uf3_impl->UFBS3b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { - n3b_knot_matrix[i].resize(num_of_elements + 1); - UFBS3b[i].resize(num_of_elements + 1); + uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); + uf3_impl->UFBS3b[i].resize(num_of_elements + 1); for (int j = 1; j < num_of_elements + 1; j++) { - n3b_knot_matrix[i][j].resize(num_of_elements + 1); - UFBS3b[i][j].resize(num_of_elements + 1); + uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); + uf3_impl->UFBS3b[i][j].resize(num_of_elements + 1); } } memory->create(neighshort, maxshort, "pair:neighshort"); @@ -290,11 +315,11 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b, fp4th_line.count()); - n2b_knot[itype][jtype].resize(num_knots_2b); - n2b_knot[jtype][itype].resize(num_knots_2b); + uf3_impl->n2b_knot[itype][jtype].resize(num_knots_2b); + uf3_impl->n2b_knot[jtype][itype].resize(num_knots_2b); for (int k = 0; k < num_knots_2b; k++) { - n2b_knot[itype][jtype][k] = fp4th_line.next_double(); - n2b_knot[jtype][itype][k] = n2b_knot[itype][jtype][k]; + uf3_impl->n2b_knot[itype][jtype][k] = fp4th_line.next_double(); + uf3_impl->n2b_knot[jtype][itype][k] = uf3_impl->n2b_knot[itype][jtype][k]; } temp_line = txtfilereader.next_line(1); @@ -308,14 +333,14 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_of_coeff_2b, fp6th_line.count()); - n2b_coeff[itype][jtype].resize(num_of_coeff_2b); - n2b_coeff[jtype][itype].resize(num_of_coeff_2b); + uf3_impl->n2b_coeff[itype][jtype].resize(num_of_coeff_2b); + uf3_impl->n2b_coeff[jtype][itype].resize(num_of_coeff_2b); for (int k = 0; k < num_of_coeff_2b; k++) { - n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); - n2b_coeff[jtype][itype][k] = n2b_coeff[itype][jtype][k]; + uf3_impl->n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); + uf3_impl->n2b_coeff[jtype][itype][k] = uf3_impl->n2b_coeff[itype][jtype][k]; } - if (n2b_knot[itype][jtype].size() != n2b_coeff[itype][jtype].size() + 4) { + if (uf3_impl->n2b_knot[itype][jtype].size() != uf3_impl->n2b_coeff[itype][jtype].size() + 4) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); } @@ -326,6 +351,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) { + int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); @@ -420,19 +446,19 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_3b_jk, fp4th_line.count()); - n3b_knot_matrix[itype][jtype][ktype].resize(3); - n3b_knot_matrix[itype][ktype][jtype].resize(3); + uf3_impl->n3b_knot_matrix[itype][jtype][ktype].resize(3); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype].resize(3); - n3b_knot_matrix[itype][jtype][ktype][0].resize(num_knots_3b_jk); - n3b_knot_matrix[itype][ktype][jtype][0].resize(num_knots_3b_jk); + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0].resize(num_knots_3b_jk); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0].resize(num_knots_3b_jk); for (int i = 0; i < num_knots_3b_jk; i++) { - n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][0][i] = n3b_knot_matrix[itype][jtype][ktype][0][i]; + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][i]; } - min_cut_3b[itype][jtype][ktype][0] = n3b_knot_matrix[itype][jtype][ktype][0][0]; - min_cut_3b[itype][ktype][jtype][0] = n3b_knot_matrix[itype][ktype][jtype][0][0]; + min_cut_3b[itype][jtype][ktype][0] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][0]; + min_cut_3b[itype][ktype][jtype][0] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0][0]; int num_knots_3b_ik = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ik); @@ -442,15 +468,15 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", num_knots_3b_ik, fp5th_line.count()); - n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); - n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); for (int i = 0; i < num_knots_3b_ik; i++) { - n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][2][i] = n3b_knot_matrix[itype][jtype][ktype][1][i]; + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][i]; } - min_cut_3b[itype][jtype][ktype][1] = n3b_knot_matrix[itype][jtype][ktype][1][0]; - min_cut_3b[itype][ktype][jtype][2] = n3b_knot_matrix[itype][ktype][jtype][2][0]; + min_cut_3b[itype][jtype][ktype][1] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][0]; + min_cut_3b[itype][ktype][jtype][2] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2][0]; int num_knots_3b_ij = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(num_knots_3b_ij); @@ -460,15 +486,15 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_knots_3b_ij, fp5th_line.count()); - n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); - n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); for (int i = 0; i < num_knots_3b_ij; i++) { - n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); - n3b_knot_matrix[itype][ktype][jtype][1][i] = n3b_knot_matrix[itype][jtype][ktype][2][i]; + uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); + uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][i]; } - min_cut_3b[itype][jtype][ktype][2] = n3b_knot_matrix[itype][jtype][ktype][2][0]; - min_cut_3b[itype][ktype][jtype][1] = n3b_knot_matrix[itype][ktype][jtype][1][0]; + min_cut_3b[itype][jtype][ktype][2] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][0]; + min_cut_3b[itype][ktype][jtype][1] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1][0]; temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); @@ -484,19 +510,19 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name coeff_matrix_dim2 = fp7th_line.next_int(); coeff_matrix_dim3 = fp7th_line.next_int(); - if (n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) + if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", potf_name); - if (n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) + if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1", potf_name); - if (n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) + if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) error->all(FLERR, "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1", @@ -505,39 +531,39 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name coeff_matrix_elements_len = coeff_matrix_dim3; std::string key = std::to_string(itype) + std::to_string(jtype) + std::to_string(ktype); - n3b_coeff_matrix[key].resize(coeff_matrix_dim1); + uf3_impl->n3b_coeff_matrix[key].resize(coeff_matrix_dim1); int line_count = 0; for (int i = 0; i < coeff_matrix_dim1; i++) { - n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); + uf3_impl->n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); for (int j = 0; j < coeff_matrix_dim2; j++) { temp_line = txtfilereader.next_line(coeff_matrix_elements_len); ValueTokenizer coeff_line(temp_line); - n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); + uf3_impl->n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); if (coeff_line.count() != coeff_matrix_elements_len) error->all(FLERR, "UF3: Expected {} numbers on {}th line but found {} numbers", coeff_matrix_elements_len, line_count + 8, coeff_line.count()); for (int k = 0; k < coeff_matrix_dim3; k++) { - n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); + uf3_impl->n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); } line_count += 1; } } std::string key2 = std::to_string(itype) + std::to_string(ktype) + std::to_string(jtype); - n3b_coeff_matrix[key2].resize(coeff_matrix_dim2); + uf3_impl->n3b_coeff_matrix[key2].resize(coeff_matrix_dim2); for (int j = 0; j < coeff_matrix_dim2; j++) { - n3b_coeff_matrix[key2][j].resize(coeff_matrix_dim1); + uf3_impl->n3b_coeff_matrix[key2][j].resize(coeff_matrix_dim1); for (int i = 0; i < coeff_matrix_dim1; i++) { - n3b_coeff_matrix[key2][j][i].resize(coeff_matrix_dim3); + uf3_impl->n3b_coeff_matrix[key2][j][i].resize(coeff_matrix_dim3); } } for (int i = 0; i < coeff_matrix_dim1; i++) { for (int j = 0; j < coeff_matrix_dim2; j++) { for (int k = 0; k < coeff_matrix_dim3; k++) { - n3b_coeff_matrix[key2][j][i][k] = n3b_coeff_matrix[key][i][j][k]; + uf3_impl->n3b_coeff_matrix[key2][j][i][k] = uf3_impl->n3b_coeff_matrix[key][i][j][k]; } } } @@ -580,11 +606,11 @@ void PairUF3::uf3_read_pot_file(char *potf_name) temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp4th_line(temp_line); - n2b_knot[temp_type1][temp_type2].resize(temp_line_len); - n2b_knot[temp_type2][temp_type1].resize(temp_line_len); + uf3_impl->n2b_knot[temp_type1][temp_type2].resize(temp_line_len); + uf3_impl->n2b_knot[temp_type2][temp_type1].resize(temp_line_len); for (int k = 0; k < temp_line_len; k++) { - n2b_knot[temp_type1][temp_type2][k] = fp4th_line.next_double(); - n2b_knot[temp_type2][temp_type1][k] = n2b_knot[temp_type1][temp_type2][k]; + uf3_impl->n2b_knot[temp_type1][temp_type2][k] = fp4th_line.next_double(); + uf3_impl->n2b_knot[temp_type2][temp_type1][k] = uf3_impl->n2b_knot[temp_type1][temp_type2][k]; } temp_line = txtfilereader.next_line(1); @@ -594,20 +620,21 @@ void PairUF3::uf3_read_pot_file(char *potf_name) temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp6th_line(temp_line); - n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); - n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); + uf3_impl->n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); + uf3_impl->n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); for (int k = 0; k < temp_line_len; k++) { - n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); - n2b_coeff[temp_type2][temp_type1][k] = n2b_coeff[temp_type1][temp_type2][k]; + uf3_impl->n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); + uf3_impl->n2b_coeff[temp_type2][temp_type1][k] = uf3_impl->n2b_coeff[temp_type1][temp_type2][k]; } - if (n2b_knot[temp_type1][temp_type2].size() != n2b_coeff[temp_type1][temp_type2].size() + 4) { + if (uf3_impl->n2b_knot[temp_type1][temp_type2].size() != uf3_impl->n2b_coeff[temp_type1][temp_type2].size() + 4) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); } setflag[temp_type1][temp_type2] = 1; setflag[temp_type2][temp_type1] = 1; } else if (fp2nd_line.contains("3B") == 1) { + int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; temp_line = txtfilereader.next_line(9); ValueTokenizer fp3rd_line(temp_line); int temp_type1 = fp3rd_line.next_int(); @@ -618,7 +645,9 @@ void PairUF3::uf3_read_pot_file(char *potf_name) double cut3b_rij = fp3rd_line.next_double(); // cut_3b[temp_type1][temp_type2] = std::max(cut3b_rij, // cut_3b[temp_type1][temp_type2]); - cut_3b_list[temp_type1][temp_type2] = std::max(cut3b_rij, cut_3b_list[temp_type1][temp_type2]); + cut_3b_list[temp_type1][temp_type2] = + std::max(cut3b_rij, cut_3b_list[temp_type1][temp_type2]); + double cut3b_rik = fp3rd_line.next_double(); if (cut3b_rij != cut3b_rik) { error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); @@ -628,7 +657,8 @@ void PairUF3::uf3_read_pot_file(char *potf_name) "UF3: 2rij=2rik!=rik, Current implementation only works for 2rij=2rik!=rik"); } // cut_3b[temp_type1][temp_type3] = std::max(cut_3b[temp_type1][temp_type3],cut3b_rik); - cut_3b_list[temp_type1][temp_type3] = std::max(cut_3b_list[temp_type1][temp_type3], cut3b_rik); + cut_3b_list[temp_type1][temp_type3] = + std::max(cut_3b_list[temp_type1][temp_type3], cut3b_rik); cut_3b[temp_type1][temp_type2][temp_type3] = cut3b_rij; cut_3b[temp_type1][temp_type3][temp_type2] = cut3b_rik; @@ -637,53 +667,53 @@ void PairUF3::uf3_read_pot_file(char *potf_name) temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp4th_line(temp_line); - n3b_knot_matrix[temp_type1][temp_type2][temp_type3].resize(3); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2].resize(3); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3].resize(3); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2].resize(3); - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].resize(temp_line_len); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0].resize(temp_line_len); for (int i = 0; i < temp_line_len; i++) { - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i] = fp4th_line.next_double(); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][i] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i] = fp4th_line.next_double(); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][i] = + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; } min_cut_3b[temp_type1][temp_type2][temp_type3][0] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][0] = - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp5th_line(temp_line); - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].resize(temp_line_len); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2].resize(temp_line_len); for (int i = 0; i < temp_line_len; i++) { - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i] = fp5th_line.next_double(); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][i] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i] = fp5th_line.next_double(); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][i] = + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; } min_cut_3b[temp_type1][temp_type2][temp_type3][1] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][2] = - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; temp_line_len = fp3rd_line.next_int(); temp_line = txtfilereader.next_line(temp_line_len); ValueTokenizer fp6th_line(temp_line); - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].resize(temp_line_len); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].resize(temp_line_len); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1].resize(temp_line_len); for (int i = 0; i < temp_line_len; i++) { - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i] = fp6th_line.next_double(); - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][i] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i] = fp6th_line.next_double(); + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][i] = + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; } min_cut_3b[temp_type1][temp_type2][temp_type3][2] = - n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; min_cut_3b[temp_type1][temp_type3][temp_type2][1] = - n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; + uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; temp_line = txtfilereader.next_line(3); ValueTokenizer fp7th_line(temp_line); @@ -691,17 +721,17 @@ void PairUF3::uf3_read_pot_file(char *potf_name) coeff_matrix_dim1 = fp7th_line.next_int(); coeff_matrix_dim2 = fp7th_line.next_int(); coeff_matrix_dim3 = fp7th_line.next_int(); - if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].size() != + if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].size() != coeff_matrix_dim3 + 3 + 1) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); } - if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].size() != + if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].size() != coeff_matrix_dim2 + 3 + 1) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); } - if (n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].size() != + if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].size() != coeff_matrix_dim1 + 3 + 1) { error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", potf_name); @@ -711,23 +741,24 @@ void PairUF3::uf3_read_pot_file(char *potf_name) std::string key = std::to_string(temp_type1) + std::to_string(temp_type2) + std::to_string(temp_type3); - n3b_coeff_matrix[key].resize(coeff_matrix_dim1); + uf3_impl->n3b_coeff_matrix[key].resize(coeff_matrix_dim1); for (int i = 0; i < coeff_matrix_dim1; i++) { - n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); + uf3_impl->n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); for (int j = 0; j < coeff_matrix_dim2; j++) { temp_line = txtfilereader.next_line(coeff_matrix_elements_len); ValueTokenizer coeff_line(temp_line); - n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); + uf3_impl->n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); for (int k = 0; k < coeff_matrix_dim3; k++) { - n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); + uf3_impl->n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); } } } key = std::to_string(temp_type1) + std::to_string(temp_type3) + std::to_string(temp_type2); - n3b_coeff_matrix[key] = - n3b_coeff_matrix[std::to_string(temp_type1) + std::to_string(temp_type2) + - std::to_string(temp_type3)]; + uf3_impl->n3b_coeff_matrix[key] = + uf3_impl->n3b_coeff_matrix[std::to_string(temp_type1) + + std::to_string(temp_type2) + + std::to_string(temp_type3)]; setflag_3b[temp_type1][temp_type2][temp_type3] = 1; setflag_3b[temp_type1][temp_type3][temp_type2] = 1; } else @@ -799,19 +830,20 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - UFBS2b[i][j] = - uf3_pair_bspline(lmp, n2b_knot[i][j], n2b_coeff[i][j], knot_spacing_type_2b[i][j]); - UFBS2b[j][i] = UFBS2b[i][j]; + uf3_impl->UFBS2b[i][j] = + uf3_pair_bspline(lmp, uf3_impl->n2b_knot[i][j], uf3_impl->n2b_coeff[i][j], + knot_spacing_type_2b[i][j]); + uf3_impl->UFBS2b[j][i] = uf3_impl->UFBS2b[i][j]; } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, n3b_knot_matrix[i][j][k], n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); + uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( + lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); - UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, n3b_knot_matrix[i][k][j], n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); + uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( + lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); } } } @@ -879,7 +911,7 @@ void PairUF3::compute(int eflag, int vflag) } } - double *pair_eval = UFBS2b[itype][jtype].eval(rij); + double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); fpair = -1 * pair_eval[1] / rij; @@ -968,9 +1000,10 @@ void PairUF3::compute(int eflag, int vflag) rik = sqrt( ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); - if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && - (rij >= min_cut_3b[itype][jtype][ktype][2]) && - (rik >= min_cut_3b[itype][jtype][ktype][1])) { + if ((rij <= cut_3b[itype][jtype][ktype]) && + (rik <= cut_3b[itype][ktype][jtype]) && + (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rik >= min_cut_3b[itype][jtype][ktype][1])) { del_rkj[0] = x[k][0] - x[j][0]; del_rkj[1] = x[k][1] - x[j][1]; @@ -979,7 +1012,7 @@ void PairUF3::compute(int eflag, int vflag) ((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { - double *triangle_eval = UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); fji[0] = -fij[0]; @@ -1090,7 +1123,7 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double r = sqrt(rsq); if (r < cut[itype][jtype]) { - double *pair_eval = UFBS2b[itype][jtype].eval(r); + double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(r); value = pair_eval[0]; fforce = factor_lj * pair_eval[1]; } @@ -1125,21 +1158,21 @@ double PairUF3::memory_usage() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double) 2 * n2b_knot[i][j].size() * sizeof(double); //n2b_knot - bytes += (double) 2 * n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff + bytes += (double) 2 * uf3_impl->n2b_knot[i][j].size() * sizeof(double); //n2b_knot + bytes += (double) 2 * uf3_impl->n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double) 2 * n3b_knot_matrix[i][j][k][0].size() * sizeof(double); - bytes += (double) 2 * n3b_knot_matrix[i][j][k][1].size() * sizeof(double); - bytes += (double) 2 * n3b_knot_matrix[i][j][k][2].size() * sizeof(double); + bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][0].size() * sizeof(double); + bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][1].size() * sizeof(double); + bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][2].size() * sizeof(double); std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - for (int l = 0; l < n3b_coeff_matrix[key].size(); l++) { - for (int m = 0; m < n3b_coeff_matrix[key][l].size(); m++) { - bytes += (double) 2 * n3b_coeff_matrix[key][l][m].size() * sizeof(double); + for (int l = 0; l < uf3_impl->n3b_coeff_matrix[key].size(); l++) { + for (int m = 0; m < uf3_impl->n3b_coeff_matrix[key][l].size(); m++) { + bytes += (double) 2 * uf3_impl->n3b_coeff_matrix[key][l][m].size() * sizeof(double); //key = ijk //key = ikj } @@ -1151,12 +1184,12 @@ double PairUF3::memory_usage() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double) 2 * UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] + bytes += (double) 2 * uf3_impl->UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double) 2 * UFBS3b[i][j][k].memory_usage(); + bytes += (double) 2 * uf3_impl->UFBS3b[i][j][k].memory_usage(); } } } @@ -1166,3 +1199,49 @@ double PairUF3::memory_usage() return bytes; } + +//Accessor function called by pair_uf3_kokkos.cpp +//Will probably be removed once std::vector are converted to arrays +std::vector>>& PairUF3::get_n2b_knot() +{ + return uf3_impl->n2b_knot; +} + +std::vector>>& PairUF3::get_n2b_coeff() +{ + return uf3_impl->n2b_coeff; +} +//Accessor function called by pair_uf3_kokkos.cpp +//Will probably be removed once std::vector are converted to arrays +std::vector>>>>& + PairUF3::get_n3b_knot_matrix() +{ + return uf3_impl->n3b_knot_matrix; +} + +//Accessor function called by pair_uf3_kokkos.cpp +//Will probably be removed once std::vector are converted to arrays +std::vector>>& + PairUF3::get_n3b_coeff_matrix_key(std::string key) +{ + return uf3_impl->n3b_coeff_matrix[key]; +} + +double PairUF3::get_knot_spacing_2b(int i, int j) +{ + return uf3_impl->UFBS2b[i][j].knot_spacing; +} + +double PairUF3::get_knot_spacing_3b_ij(int i, int j, int k) +{ + return uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; +} +double PairUF3::get_knot_spacing_3b_ik(int i, int j, int k) +{ + return uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; +} +double PairUF3::get_knot_spacing_3b_jk(int i, int j, int k) +{ + return uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; +} + diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index d3e988cc1e..62d35d8954 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -27,12 +27,12 @@ PairStyle(uf3,PairUF3); #ifndef LMP_PAIR_UF3_H #define LMP_PAIR_UF3_H -#include "uf3_pair_bspline.h" -#include "uf3_triplet_bspline.h" +//#include "uf3_pair_bspline.h" +//#include "uf3_triplet_bspline.h" #include "pair.h" -#include +//#include namespace LAMMPS_NS { class PairUF3 : public Pair { @@ -55,17 +55,27 @@ class PairUF3 : public Pair { void uf3_read_pot_file(int i, int j, int k, char *potf_name); int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; int bsplines_created; - int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; + //int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; bool pot_3b; int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; virtual void allocate(); void create_bsplines(); - std::vector>> n2b_knot, n2b_coeff; - std::vector>>>> n3b_knot_matrix; - std::unordered_map>>> n3b_coeff_matrix; - std::vector> UFBS2b; - std::vector>> UFBS3b; + struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) + UF3Impl *get_UF3Impl(); + + //Accessor function called by pair_uf3_kokkos.cpp + //Will probably be removed once std::vector are converted to arrays + std::vector>>& get_n2b_knot(); + std::vector>>& get_n2b_coeff(); + std::vector>>>>& get_n3b_knot_matrix(); + std::vector>>& get_n3b_coeff_matrix_key(std::string key); + double get_knot_spacing_2b(int i, int j); + double get_knot_spacing_3b_ij(int i, int j, int k); + double get_knot_spacing_3b_ik(int i, int j, int k); + double get_knot_spacing_3b_jk(int i, int j, int k); + //std::vector> UFBS2b; + //std::vector>> UFBS3b; int *neighshort, maxshort; // short neighbor list array for 3body interaction }; From d3bc4c7eb83e8d6aa82747cf4d026462e5cc4ea8 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 11:18:01 -0400 Subject: [PATCH 047/258] Removed commented out code --- src/KOKKOS/pair_uf3_kokkos.cpp | 2 +- src/ML-UF3/pair_uf3.cpp | 10 ---------- src/ML-UF3/pair_uf3.h | 7 ------- 3 files changed, 1 insertion(+), 18 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 3be2eae34d..7bc6ef22d5 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -148,7 +148,7 @@ void PairUF3Kokkos::allocate() int n = atom->ntypes; memory->destroy(cutsq); //Why are we destroying cutsq? cutsq is allocated when //PairUF3::coeff or PairUF3::allocate is called; in the next step when k_cutsq - //is created cut_3b is set to point to the host array of k_cutsq + //is created cutsq is set to point to the host array of k_cutsq //memory->destroy(cut_3b); memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 4bd4e64980..a9a1d11acb 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -38,8 +38,6 @@ namespace LAMMPS_NS{ struct UF3Impl { - //int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; - //double ***cut_3b, **cut_3b_list, ****min_cut_3b; std::vector>> n2b_knot, n2b_coeff; std::vector>>>> n3b_knot_matrix; @@ -55,18 +53,10 @@ using MathConst::THIRD; /* ---------------------------------------------------------------------- */ PairUF3::PairUF3(LAMMPS *lmp) : - //Pair(lmp), cut(nullptr) Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr) { uf3_impl = new UF3Impl; - //uf3_impl->setflag_3b = nullptr; - //uf3_impl->knot_spacing_type_2b = nullptr; - //uf3_impl->knot_spacing_type_3b = nullptr; - //uf3_impl->cut_3b = nullptr; - //uf3_impl->cut_3b_list = nullptr; - //uf3_impl->min_cut_3b = nullptr; - single_enable = 1; // 1 if single() routine exists restartinfo = 0; // 1 if pair style writes restart info maxshort = 10; diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 62d35d8954..293d359c3f 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -27,12 +27,8 @@ PairStyle(uf3,PairUF3); #ifndef LMP_PAIR_UF3_H #define LMP_PAIR_UF3_H -//#include "uf3_pair_bspline.h" -//#include "uf3_triplet_bspline.h" - #include "pair.h" -//#include namespace LAMMPS_NS { class PairUF3 : public Pair { @@ -55,7 +51,6 @@ class PairUF3 : public Pair { void uf3_read_pot_file(int i, int j, int k, char *potf_name); int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; int bsplines_created; - //int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; bool pot_3b; int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; @@ -74,8 +69,6 @@ class PairUF3 : public Pair { double get_knot_spacing_3b_ij(int i, int j, int k); double get_knot_spacing_3b_ik(int i, int j, int k); double get_knot_spacing_3b_jk(int i, int j, int k); - //std::vector> UFBS2b; - //std::vector>> UFBS3b; int *neighshort, maxshort; // short neighbor list array for 3body interaction }; From 7281f9327b0fd245c0659b0c09fb93b36bfe239a Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:14:28 -0400 Subject: [PATCH 048/258] Added code to check if 'UNITS:' metadata is present in the pot file or not --- src/ML-UF3/pair_uf3.cpp | 44 ++++++++++++++++++++++++++++++++--------- 1 file changed, 35 insertions(+), 9 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index a9a1d11acb..f4c77e7b4c 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -234,10 +234,10 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) std::string temp_line = txtfilereader.next_line(1); Tokenizer file_header(temp_line); - if (file_header.count() != 2) + if (file_header.count() <= 2) error->all(FLERR, - "UF3: Expected only two words on 1st line of {} but found " - "{} word/s", + "UF3: Expected more than two words on 1st line of {} \n" + "but found {} word/s", potf_name, file_header.count()); if (file_header.contains("#UF3 POT") == 0) @@ -245,6 +245,12 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" "files contain '#UF3 POT'. Found {} in the header", potf_name, temp_line); + + if (file_header.contains("UNITS:") == 0) + error->all(FLERR, + "UF3: {} file does not contain the 'UNITS:' metadata in \n" + "the header", + potf_name); temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); @@ -352,18 +358,24 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name std::string temp_line = txtfilereader.next_line(1); Tokenizer file_header(temp_line); - if (file_header.count() != 2) + if (file_header.count() <= 2) error->all(FLERR, - "UF3: Expected only two words on 1st line of {} but found " - "{} word/s", + "UF3: Expected more than two words on 1st line of {} \n" + "but found {} word/s", potf_name, file_header.count()); if (file_header.contains("#UF3 POT") == 0) error->all(FLERR, - "UF3: {} file is not UF3 POT type, 1st line of UF3 POT " + "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" "files contain '#UF3 POT'. Found {} in the header", potf_name, temp_line); + if (file_header.contains("UNITS:") == 0) + error->all(FLERR, + "UF3: {} file does not contain the 'UNITS:' metadata in \n" + "the header", + potf_name); + temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); @@ -575,9 +587,23 @@ void PairUF3::uf3_read_pot_file(char *potf_name) std::string temp_line = txtfilereader.next_line(2); Tokenizer fp1st_line(temp_line); + if (fp1st_line.count() <= 2) + error->all(FLERR, + "UF3: Expected more than two words on 1st line of {} \n" + "but found {} word/s", + potf_name, fp1st_line.count()); + if (fp1st_line.contains("#UF3 POT") == 0) - error->all(FLERR, "UF3: {} file is not UF3 POT type, found type {} {} on the file", potf_name, - fp1st_line.next(), fp1st_line.next()); + error->all(FLERR, + "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" + "files contain '#UF3 POT'. Found {} in the header", + potf_name, temp_line); + + if (fp1st_line.contains("UNITS:") == 0) + error->all(FLERR, + "UF3: {} file does not contain the 'UNITS:' metadata in \n" + "the header", + potf_name); temp_line = txtfilereader.next_line(1); Tokenizer fp2nd_line(temp_line); From 3734252ed865d369c6747afe40adca39d47cf889 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:15:05 -0400 Subject: [PATCH 049/258] Replaced the A_A.uf3 and A_A_A.uf3 with uf3 lammps pot files for Nb --- potentials/Nb_Nb.uf3 | 7 +++ potentials/Nb_Nb_Nb.uf3 | 129 ++++++++++++++++++++++++++++++++++++++++ 2 files changed, 136 insertions(+) create mode 100644 potentials/Nb_Nb.uf3 create mode 100644 potentials/Nb_Nb_Nb.uf3 diff --git a/potentials/Nb_Nb.uf3 b/potentials/Nb_Nb.uf3 new file mode 100644 index 0000000000..a8583b105d --- /dev/null +++ b/potentials/Nb_Nb.uf3 @@ -0,0 +1,7 @@ +#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: +2B 0 3 nk +8.0 31 +0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 +27 +79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 +# diff --git a/potentials/Nb_Nb_Nb.uf3 b/potentials/Nb_Nb_Nb.uf3 new file mode 100644 index 0000000000..ac3748b33c --- /dev/null +++ b/potentials/Nb_Nb_Nb.uf3 @@ -0,0 +1,129 @@ +#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: +3B 0 3 nk +8.0 4.0 4.0 23 15 15 +0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 +11 11 19 +-1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 4.7014910818419987e-07 8.288423734406254e-06 0.000186151370764668 0.0 0.0 0.0 0.0 0.0 0.0 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +# From 1ef7b8132c54c86935956770fb8d10cf0625e8de Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:16:00 -0400 Subject: [PATCH 050/258] Updated A_A.uf3 to Nb_Nb.uf3 and A_A_A.uf3 to Nb_Nb_Nb.uf3 --- unittest/force-styles/tests/manybody-pair-uf3.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/manybody-pair-uf3.yaml b/unittest/force-styles/tests/manybody-pair-uf3.yaml index cd7fbb9196..075891e8f4 100644 --- a/unittest/force-styles/tests/manybody-pair-uf3.yaml +++ b/unittest/force-styles/tests/manybody-pair-uf3.yaml @@ -14,8 +14,8 @@ post_commands: ! "" input_file: in.manybody pair_style: uf3 3 pair_coeff: ! | - * * A_A.uf3 - 3b * * * A_A_A.uf3 + * * Nb_Nb.uf3 + 3b * * * Nb_Nb_Nb.uf3 extract: ! "" natoms: 64 init_vdwl: -76.14388662099438 From 887ce4948a2d0294fb98d0a558556ab0dd8b2896 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:16:38 -0400 Subject: [PATCH 051/258] Removed old pot files --- potentials/A_A.uf3 | 7 --- potentials/A_A_A.uf3 | 129 ------------------------------------------- 2 files changed, 136 deletions(-) delete mode 100644 potentials/A_A.uf3 delete mode 100644 potentials/A_A_A.uf3 diff --git a/potentials/A_A.uf3 b/potentials/A_A.uf3 deleted file mode 100644 index a50b48bae9..0000000000 --- a/potentials/A_A.uf3 +++ /dev/null @@ -1,7 +0,0 @@ -#UF3 POT -2B 0 3 nk -8.0 31 -0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 -27 -79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 -# diff --git a/potentials/A_A_A.uf3 b/potentials/A_A_A.uf3 deleted file mode 100644 index 18f79c3b8a..0000000000 --- a/potentials/A_A_A.uf3 +++ /dev/null @@ -1,129 +0,0 @@ -#UF3 POT -3B 0 3 nk -8.0 4.0 4.0 23 15 15 -0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 -0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 -0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 -11 11 19 --1.1790416072105636e-06 6.589114265858035e-08 2.1094970065385374e-06 4.7014910818419987e-07 8.288423734406254e-06 0.000186151370764668 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -3.2366723157260956e-05 2.6208783380066457e-05 1.0239981836366566e-05 1.8487993936404763e-05 2.1943710009352506e-05 2.6899947783571087e-07 5.002786118380638e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.0696915445106504e-05 6.184559535738335e-05 5.870203846064511e-05 -1.112085789465658e-05 -4.7600144351359347e-07 -5.861397594145908e-08 1.4524208784805573e-08 2.300649782987421e-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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-0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -# From 0809d8b72206819f4664acade72a00ca32ed3f6f Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:17:13 -0400 Subject: [PATCH 052/258] Updated documentation about METADATA in the uf3 lammps pot files --- doc/src/pair_uf3.rst | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index 49ca018b85..4c8e25d05b 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -11,14 +11,13 @@ Syntax .. code-block:: LAMMPS - pair_style style BodyFlag NumAtomType + pair_style style BodyFlag * style = *uf3* or *uf3/kk* .. parsed-literal:: BodyFlag = Indicates whether to calculate only 2-body or 2 and 3-body interactions. Possible values: 2 or 3 - NumAtomType = Number of atoms types in the simulation Examples """""""" @@ -110,7 +109,7 @@ LAMMPS potential file for multiple interaction. For example- .. code-block:: LAMMPS - pair_style uf3 3 2 + pair_style uf3 3 pair_coeff * * A_A pair_coeff 3b 1 * * A_A_A pair_coeff 3b 2 * * B_B_B @@ -130,7 +129,7 @@ shows the format of a generic 2-body UF3 LAMMPS potential file- .. code-block:: LAMMPS - #UF3 POT + #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE 2B LEADING_TRIM TRAILING_TRIM Rij_CUTOFF NUM_OF_KNOTS BSPLINE_KNOTS @@ -144,7 +143,7 @@ The format of a generic 3-body UF3 LAMMPS potential file is as follow- .. code-block:: LAMMPS - #UF3 POT + #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE 3B LEADING_TRIM TRAILING_TRIM Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ BSPLINE_KNOTS_FOR_JK From c502dd4033409bb7cc781e98133f83ca3e3da68c Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Tue, 2 Apr 2024 13:20:29 -0400 Subject: [PATCH 053/258] Fixed trailing whitespace --- src/ML-UF3/pair_uf3.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index f4c77e7b4c..b6bdd7705b 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -245,7 +245,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" "files contain '#UF3 POT'. Found {} in the header", potf_name, temp_line); - + if (file_header.contains("UNITS:") == 0) error->all(FLERR, "UF3: {} file does not contain the 'UNITS:' metadata in \n" @@ -375,7 +375,7 @@ void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name "UF3: {} file does not contain the 'UNITS:' metadata in \n" "the header", potf_name); - + temp_line = txtfilereader.next_line(1); ValueTokenizer fp2nd_line(temp_line); @@ -598,7 +598,7 @@ void PairUF3::uf3_read_pot_file(char *potf_name) "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" "files contain '#UF3 POT'. Found {} in the header", potf_name, temp_line); - + if (fp1st_line.contains("UNITS:") == 0) error->all(FLERR, "UF3: {} file does not contain the 'UNITS:' metadata in \n" From 5b47038b14d768b12a791cbb0d3bbdb4ea311c62 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 5 Apr 2024 17:52:44 +0100 Subject: [PATCH 054/258] Set default trimflag to zero --- src/CG-DNA/pair_oxdna2_coaxstk.cpp | 1 + src/CG-DNA/pair_oxdna2_dh.cpp | 1 + src/CG-DNA/pair_oxdna_coaxstk.cpp | 1 + src/CG-DNA/pair_oxdna_excv.cpp | 1 + src/CG-DNA/pair_oxdna_hbond.cpp | 1 + src/CG-DNA/pair_oxdna_stk.cpp | 1 + src/CG-DNA/pair_oxdna_xstk.cpp | 1 + src/CG-DNA/pair_oxrna2_hbond.cpp | 1 + src/CG-DNA/pair_oxrna2_stk.cpp | 1 + src/CG-DNA/pair_oxrna2_xstk.cpp | 1 + 10 files changed, 10 insertions(+) diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp index 527020076c..b2666c2f0f 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp @@ -40,6 +40,7 @@ PairOxdna2Coaxstk::PairOxdna2Coaxstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index a8114c84d7..d60342e5e2 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -36,6 +36,7 @@ PairOxdna2Dh::PairOxdna2Dh(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp index 679bfbf18d..1fb0ad9b00 100644 --- a/src/CG-DNA/pair_oxdna_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp @@ -40,6 +40,7 @@ PairOxdnaCoaxstk::PairOxdnaCoaxstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 254b8e18d8..60df42404d 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -42,6 +42,7 @@ PairOxdnaExcv::PairOxdnaExcv(LAMMPS *lmp) : Pair(lmp) // set comm size needed by this Pair comm_forward = 9; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 5b121a9113..2beadc2503 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -38,6 +38,7 @@ PairOxdnaHbond::PairOxdnaHbond(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific base-pairing strength // A:0 C:1 G:2 T:3, 5'- [i][j] -3' diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index 1ef779dbd9..cf20d527fe 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -39,6 +39,7 @@ PairOxdnaStk::PairOxdnaStk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific stacking strength // A:0 C:1 G:2 T:3, 3'- [i][j] -5' diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index 6ef6091889..1eb7caf23a 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -40,6 +40,7 @@ PairOxdnaXstk::PairOxdnaXstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/CG-DNA/pair_oxrna2_hbond.cpp b/src/CG-DNA/pair_oxrna2_hbond.cpp index 14ecc6c659..0c4ffcb4f7 100644 --- a/src/CG-DNA/pair_oxrna2_hbond.cpp +++ b/src/CG-DNA/pair_oxrna2_hbond.cpp @@ -24,6 +24,7 @@ PairOxrna2Hbond::PairOxrna2Hbond(LAMMPS *lmp) : PairOxdnaHbond(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific base-pairing strength // A:0 C:1 G:2 U:3, 5'- [i][j] -3' diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp index f56aa572e8..8c5c9c22f5 100644 --- a/src/CG-DNA/pair_oxrna2_stk.cpp +++ b/src/CG-DNA/pair_oxrna2_stk.cpp @@ -41,6 +41,7 @@ PairOxrna2Stk::PairOxrna2Stk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; // sequence-specific stacking strength // A:0 C:1 G:2 U:3, 3'- [i][j] -5' diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index e28b6573bf..8a5fa1b1c9 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -40,6 +40,7 @@ PairOxrna2Xstk::PairOxrna2Xstk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; + trim_flag = 0; } /* ---------------------------------------------------------------------- */ From fcf8500887110c270141766850c902fba76d0e9d Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 10:37:21 -0400 Subject: [PATCH 055/258] Added uf3_read_unified_pot_file() to read single potential file on rank 0 and communicate() to broadcast the data to other ranks Added one_ceoff --- src/ML-UF3/pair_uf3.cpp | 926 +++++++++++++++++++++++++++++++++++++++- src/ML-UF3/pair_uf3.h | 22 + 2 files changed, 935 insertions(+), 13 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index b6bdd7705b..b6986d422f 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -44,6 +44,7 @@ namespace LAMMPS_NS{ std::unordered_map>>> n3b_coeff_matrix; std::vector> UFBS2b; std::vector>> UFBS3b; + }; } @@ -58,12 +59,24 @@ PairUF3::PairUF3(LAMMPS *lmp) : { uf3_impl = new UF3Impl; single_enable = 1; // 1 if single() routine exists + one_coeff = 1; // 1 if allows only one coeff * * call restartinfo = 0; // 1 if pair style writes restart info maxshort = 10; neighshort = nullptr; centroidstressflag = CENTROID_AVAIL; manybody_flag = 1; bsplines_created = 0; + + n2b_knots_array = nullptr; + n2b_coeff_array = nullptr; + n2b_knots_array_size = nullptr; + n2b_coeff_array_size = nullptr; + + map_3b = nullptr; + n3b_knots_array = nullptr; + n3b_coeff_array = nullptr; + n3b_knots_array_size = nullptr; + n3b_coeff_array_size = nullptr; } /* ---------------------------------------------------------------------- */ @@ -76,6 +89,10 @@ PairUF3::~PairUF3() memory->destroy(cutsq); memory->destroy(cut); memory->destroy(knot_spacing_type_2b); + memory->destroy(n2b_knots_array_size); + memory->destroy(n2b_coeff_array_size); + memory->destroy(n2b_knots_array); + memory->destroy(n2b_coeff_array); if (pot_3b) { memory->destroy(setflag_3b); @@ -84,6 +101,11 @@ PairUF3::~PairUF3() memory->destroy(min_cut_3b); memory->destroy(neighshort); memory->destroy(knot_spacing_type_3b); + memory->destroy(map_3b); + memory->destroy(n3b_knots_array_size); + memory->destroy(n3b_coeff_array_size); + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); } } delete uf3_impl; @@ -115,6 +137,7 @@ void PairUF3::settings(int narg, char **arg) tot_pot_files = n2body_pot_files + n3body_pot_files; } else error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag); + } /* ---------------------------------------------------------------------- @@ -122,11 +145,19 @@ void PairUF3::settings(int narg, char **arg) * ---------------------------------------------------------------------- */ void PairUF3::coeff(int narg, char **arg) { + if (narg != 3+atom->ntypes) + error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); + if (!allocated) allocate(); - if (narg != 3 && narg != 5) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); + map_element2type(narg-3, arg+3, false); - int ilo, ihi, jlo, jhi, klo, khi; + if (comm->me == 0) + uf3_read_unified_pot_file(arg[2]); + communicate(); + //if (narg != 3 && narg != 5) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); + + /*int ilo, ihi, jlo, jhi, klo, khi; if (narg == 3) { utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); @@ -145,6 +176,87 @@ void PairUF3::coeff(int narg, char **arg) for (int k = MAX(klo, jlo); k <= khi; k++) uf3_read_pot_file(i, j, k, arg[4]); } } + }*/ +} + +//Broadcast data read from potential file to all processors +void PairUF3::communicate() +{ + const int num_of_elements = atom->ntypes; + MPI_Bcast(&cut[0][0], (num_of_elements + 1)*(num_of_elements + 1), + MPI_DOUBLE, 0, world); + + MPI_Bcast(&n2b_knots_array_size[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&n2b_coeff_array_size[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); + + if (pot_3b){ + MPI_Bcast(&cut_3b_list[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); + + MPI_Bcast(&cut_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_DOUBLE, 0, world); + + MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b*3, + MPI_INT, 0, world); + MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b*3, + MPI_INT, 0, world); + + MPI_Bcast(&max_num_knots_3b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_3b, 1, MPI_INT, 0, world); + } + + if (comm->me != 0) { + memory->destroy(n2b_knots_array); + memory->destroy(n2b_coeff_array); + + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, + max_num_knots_2b, "pair:n2b_knots_array"); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, "pair:n2b_coeff_array"); + if (pot_3b) { + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); + + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, + max_num_knots_3b, "pair:n3b_knots_array"); + + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + } + } + + MPI_Bcast(&knot_spacing_type_2b[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&n2b_knots_array[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); + MPI_Bcast(&n2b_coeff_array[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*max_num_coeff_2b, MPI_DOUBLE, 0, world); + + MPI_Bcast(&setflag[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + if (pot_3b) { + MPI_Bcast(&knot_spacing_type_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_INT, 0, world); + MPI_Bcast(&n3b_knots_array[0][0][0], + tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); + MPI_Bcast(&n3b_coeff_array[0][0][0][0], + tot_interaction_count_3b*max_num_coeff_3b*max_num_coeff_3b*max_num_coeff_3b, + MPI_DOUBLE, 0, world); + MPI_Bcast(&setflag_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_INT, 0, world); + MPI_Bcast(&min_cut_3b[0][0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + MPI_DOUBLE, 0, world); } } @@ -153,6 +265,8 @@ void PairUF3::allocate() allocated = 1; const int num_of_elements = atom->ntypes; + map = new int[num_of_elements+1]; //No need to delete map as ~Pair deletes map + // Contains info about wether UF potential were found for type i and j memory->create(setflag, num_of_elements + 1, num_of_elements + 1, "pair:setflag"); @@ -168,6 +282,12 @@ void PairUF3::allocate() memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); + //Contains size of 2b knots vectors and 2b coeff matrices + memory->create(n2b_knots_array_size, num_of_elements + 1, num_of_elements + 1, + "pair:n2b_knots_array_size"); + memory->create(n2b_coeff_array_size, num_of_elements + 1, num_of_elements + 1, + "pair:n2b_coeff_array_size"); + // Contains knot_vect of 2-body potential for type i and j uf3_impl->n2b_knot.resize(num_of_elements + 1); uf3_impl->n2b_coeff.resize(num_of_elements + 1); @@ -196,7 +316,12 @@ void PairUF3::allocate() memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_3b"); - // setting cut_3b and setflag = 0 + tot_interaction_count_3b = 0; + //conatins map of I-J-K interaction + memory->create(map_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, "pair:map_3b"); + + // setting cut_3b, setflag = 0 and map_3b for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { cut_3b_list[i][j] = 0; @@ -205,9 +330,21 @@ void PairUF3::allocate() min_cut_3b[i][j][k][0] = 0; min_cut_3b[i][j][k][1] = 0; min_cut_3b[i][j][k][2] = 0; + + setflag_3b[i][j][k] = 0; + + map_3b[i][j][k] = tot_interaction_count_3b; + tot_interaction_count_3b++; } } } + + //contains sizes of 3b knots vectors and 3b coeff matrices + memory->create(n3b_knots_array_size, tot_interaction_count_3b, 3, + "pair:n3b_knots_array_size"); + memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, + "pair:n3b_coeff_array_size"); + uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); uf3_impl->UFBS3b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { @@ -219,6 +356,732 @@ void PairUF3::allocate() } } memory->create(neighshort, maxshort, "pair:neighshort"); + + } +} + +void PairUF3::uf3_read_unified_pot_file(char *potf_name) +{ + //Go through the entire file and get the sizes of knot vectors and + //coeff vectors/matrices + // + //Create arrays + // + //Go through the file again and read the knots and coefficients + // + + const int num_of_elements = atom->ntypes; + + //if (true) { + FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) + error->all(FLERR, + "Cannot open UF3 potential file {}: {}", + potf_name, utils::getsyserror()); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + + //while loop over the entire file, find blocks starting with #UF3 POT + //if block found read the very next line to determine 2B or 3B block + //if 2B read the knot vector and coeff vector size + //if 3B read the knot vectors and coeff matrix size + int line_counter = 1; + char *line; + while((line = txtfilereader.next_line(1))){ + Tokenizer line_token(line); + + //Detect start of a block + if (line_token.contains("#UF3 POT")) { + //Block start detected + if (line_token.contains("UNITS:") == 0) + error->all(FLERR, + "UF3: {} file does not contain the 'UNITS:' metadata in " + "the header", + potf_name); + + //Read the 2nd line of the block + std::string temp_line = txtfilereader.next_line(1); + line_counter++; + ValueTokenizer fp2nd_line(temp_line); + + std::string nbody_on_file = fp2nd_line.next_string(); + if (nbody_on_file == "2B") { + //2B block + if (fp2nd_line.count() != 6) + error->all(FLERR, "UF3: Expected 6 words on line {} of {} file " + "but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); + + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + for (int i=1; iall(FLERR, + "UF3: Current implementation is throughly tested only " + "for leading_trim=0"); + if (trailing_trim != 3) + error->all(FLERR, + "UF3: Current implementation is throughly tested only " + "for trailing_trim=3"); + + //read next line, should contain cutoff and size of knot vector + temp_line = txtfilereader.next_line(1); + line_counter++; + ValueTokenizer fp3rd_line(temp_line); + if (fp3rd_line.count() != 2) + error->all(FLERR, + "UF3: Expected only 2 words on 3rd line => " + "Rij_CUTOFF NUM_OF_KNOTS. Found {} word/s", + fp3rd_line.count()); + + //cut is used in init_one which is called by pair.cpp at line 267 + //where the return of init_one is squared + cut[itype][jtype] = fp3rd_line.next_double(); //MPI_Bcast + cut[jtype][itype] = cut[itype][jtype]; + + int num_knots_2b = fp3rd_line.next_int(); + n2b_knots_array_size[itype][jtype] = num_knots_2b; //MPI_Bcast + n2b_knots_array_size[jtype][itype] = num_knots_2b; //MPI_Bcast + max_num_knots_2b = std::max(max_num_knots_2b, num_knots_2b); //MPI_Bcast + + //skip next line + txtfilereader.skip_line(); + line_counter++; + + //read number of coeff + temp_line = txtfilereader.next_line(1); + line_counter++; + ValueTokenizer fp5th_line(temp_line); + + int num_coeff_2b = fp5th_line.next_int(); + n2b_coeff_array_size[itype][jtype] = num_coeff_2b; //MPI_Bcast + n2b_coeff_array_size[jtype][itype] = num_coeff_2b; //MPI_Bcast + max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); //MPI_Bcast + } + } + else if ((nbody_on_file == "3B") && (pot_3b)) { + //3B block + if (fp2nd_line.count() != 7) + error->all(FLERR, "UF3: Expected 7 words on line {} of {} file" + "but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); + + if (nbody_on_file == "3B") { + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + std::string element3 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + int ktype = 0; + for (int i=1; iall(FLERR, + "UF3: Current implementation is throughly tested " + "only for leading_trim=0"); + if (trailing_trim != 3) + error->all(FLERR, + "UF3: Current implementation is throughly tested " + "only for trailing_trim=3"); + + //read next line, should contain cutoffs and size of knot vectors + temp_line = txtfilereader.next_line(6); + line_counter++; + ValueTokenizer fp3rd_line(temp_line); + + if (fp3rd_line.count() != 6) + error->all(FLERR, + "UF3: Expected only 6 numbers on 3rd line => " + "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK " + "NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ Found {} number/s", + fp3rd_line.count()); + + double cut3b_rjk = fp3rd_line.next_double(); + double cut3b_rij = fp3rd_line.next_double(); + double cut3b_rik = fp3rd_line.next_double(); + + if (cut3b_rij != cut3b_rik) + error->all(FLERR, + "UF3: rij!=rik for {}-{}-{}. " + "Current implementation only works for rij=rik", + element1, element2, element3); + + if (2 * cut3b_rik != cut3b_rjk) + error->all(FLERR, + "UF3: 2rij=2rik!=rik for {}-{}-{}. " + "Current implementation only works for 2rij=2rik!=rik", + element1, element2, element3); + + cut_3b_list[itype][jtype] = + std::max(cut3b_rij, cut_3b_list[itype][jtype]); //MPI_Bcast + cut_3b_list[itype][ktype] = + std::max(cut_3b_list[itype][ktype], cut3b_rik); //MPI_Bcast + + cut_3b[itype][jtype][ktype] = cut3b_rij; //MPI_Bcast + cut_3b[itype][ktype][jtype] = cut3b_rik; //MPI_Bcast + + int num_knots_3b_jk = fp3rd_line.next_int(); + int num_knots_3b_ik = fp3rd_line.next_int(); + int num_knots_3b_ij = fp3rd_line.next_int(); + + n3b_knots_array_size[map_3b[itype][jtype][ktype]][0] = num_knots_3b_jk; //MPI_Bcast + n3b_knots_array_size[map_3b[itype][jtype][ktype]][1] = num_knots_3b_ik; + n3b_knots_array_size[map_3b[itype][jtype][ktype]][2] = num_knots_3b_ij; + + n3b_knots_array_size[map_3b[itype][ktype][jtype]][0] = num_knots_3b_jk; //MPI_Bcast + n3b_knots_array_size[map_3b[itype][ktype][jtype]][1] = num_knots_3b_ij; + n3b_knots_array_size[map_3b[itype][ktype][jtype]][2] = num_knots_3b_ik; + + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_jk); + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ik); + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ij); //MPI_Bcast + + //skip next 3 line + txtfilereader.skip_line(); + line_counter++; + txtfilereader.skip_line(); + line_counter++; + txtfilereader.skip_line(); + line_counter++; + + //read number of coeff + temp_line = txtfilereader.next_line(3); + line_counter++; + ValueTokenizer fp7th_line(temp_line); + + if (fp7th_line.count() != 3) + error->all(FLERR, + "UF3: Expected 3 numbers on 7th line => " + "SHAPE_OF_COEFF_MATRIX[I][J][K] " + "found {} numbers", + fp7th_line.count()); + + int coeff_matrix_dim1 = fp7th_line.next_int(); + int coeff_matrix_dim2 = fp7th_line.next_int(); + int coeff_matrix_dim3 = fp7th_line.next_int(); + + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0] = coeff_matrix_dim1; //MPI_Bcast + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1] = coeff_matrix_dim2; + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2] = coeff_matrix_dim3; + + n3b_coeff_array_size[map_3b[itype][ktype][jtype]][0] = coeff_matrix_dim2; + n3b_coeff_array_size[map_3b[itype][ktype][jtype]][1] = coeff_matrix_dim1; + n3b_coeff_array_size[map_3b[itype][ktype][jtype]][2] = coeff_matrix_dim3; + + max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim1); + max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim2); + max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim3); + } + } + } + else { + if (!((nbody_on_file == "3B") && (!pot_3b))) + error->all(FLERR, + "UF3: Expected either '2B' or '3B' word on line {} of {} file", + line_counter, potf_name); + } + } //if of #UF3 POT + line_counter++; + } // while + //fclose(fp); + + //Create knot and coeff arrays + if (max_num_knots_2b > 0) { + //if (comm->me == 0) + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, + max_num_knots_2b, "pair:n2b_knots_array"); + } + else + error->all(FLERR, + "UF3: Error reading the size of 2B knot vector\n" + "Possibly no 2B UF3 potential block detected in {} file", + potf_name); + + if (max_num_coeff_2b > 0) { + //if (comm->me == 0) + /*utils::logmesg(lmp, + "max_num_coeff_2b = {}\n", max_num_coeff_2b);*/ + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, "pair:n2b_coeff_array"); + } + else + error->all(FLERR, + "UF3: Error reading the size of 2B coeff vector\n" + "Possibly no 2B UF3 potential block detected in {} file", + potf_name); + + if (pot_3b) { + if (max_num_knots_3b > 0) + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, + max_num_knots_3b, "pair:n3b_knots_array"); + + else + error->all(FLERR, + "UF3: Error reading the size of 3B knot vector\n" + "Possibly no 3B UF3 potential block detected in {} file", + potf_name); + + if (max_num_coeff_3b > 0) + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + else + error->all(FLERR, + "UF3: Error reading the size of 3B coeff matrices\n" + "Possibly no 3B UF3 potential block detected in {} file", + potf_name); + } + + //Go back to the begning of the file + txtfilereader.rewind(); + + //Go through the file again and fill knot and coeff arrays + //while loop to read the data + //if (true) { + /*FILE *fp = utils::open_potential(potf_name, lmp, nullptr); + if (!fp) + error->all(FLERR, + "Cannot open UF3 potential file {}: {}", + potf_name, utils::getsyserror()); + + TextFileReader txtfilereader(fp, "UF3:POTFP"); + txtfilereader.ignore_comments = false; + char *line;*/ + while((line = txtfilereader.next_line(1))){ + Tokenizer line_token(line); + + //Detect start of a block + if (line_token.contains("#UF3 POT")) { + //Block start detected + //Read the 2nd line of the block + std::string temp_line = txtfilereader.next_line(1); + ValueTokenizer fp2nd_line(temp_line); + std::string nbody_on_file = fp2nd_line.next_string(); + + if (nbody_on_file == "2B") { + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + for (int i=1; iall(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots). " + "Found {} on the 2nd line of {}-{} interaction block", + knot_type, element1, element2); + + if ((itype != 0) && (jtype != 0)) { + //skip line containing info of cutoff and knot vect size + txtfilereader.skip_line(); + + int num_knots_2b = n2b_knots_array_size[itype][jtype]; + + temp_line = txtfilereader.next_line(num_knots_2b); + ValueTokenizer fp4th_line(temp_line); + + if (fp4th_line.count() != num_knots_2b) + error->all(FLERR, "UF3: Error readig the 2B potential block for {}-{}\n" + "Expecter {} numbers on 4th line of the block but found {} " + "numbers", num_knots_2b,fp4th_line.count()); + + for (int k = 0; k < num_knots_2b; k++) { + n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); //MPI_Bcast + n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; + } + + //skip next line + txtfilereader.skip_line(); + + int num_of_coeff_2b = n2b_coeff_array_size[itype][jtype]; + + temp_line = txtfilereader.next_line(num_of_coeff_2b); + ValueTokenizer fp6th_line(temp_line); + + if (fp6th_line.count() != num_of_coeff_2b) + error->all(FLERR, + "UF3: Error readig the 2B potential block for {}-{}\n" + "Expecter {} numbers on 6th line of the block but found {} " + "numbers", num_knots_2b,fp4th_line.count()); + + for (int k = 0; k < num_of_coeff_2b; k++) { + n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); //MPI_Bcast + n2b_coeff_array[jtype][itype][k] = n2b_coeff_array[itype][jtype][k]; + } + + if (num_knots_2b != num_of_coeff_2b + 4) + error->all(FLERR, + "UF3: {}-{} interaction block has incorrect knot and " + "coeff data nknots!=ncoeffs + 3 + 1", + element1, element2); + + setflag[itype][jtype] = 1; //MPI_Bcast + setflag[jtype][itype] = 1; + } + } + + if ((nbody_on_file == "3B") && (pot_3b)) { + //get the elements + std::string element1 = fp2nd_line.next_string(); + std::string element2 = fp2nd_line.next_string(); + std::string element3 = fp2nd_line.next_string(); + int itype = 0; + int jtype = 0; + int ktype = 0; + for (int i=1; iall(FLERR, + "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " + "Found {} on the 2nd line of {}-{}-{} interaction block", + knot_type, element1, element2, element3); + + if ((itype != 0) && (jtype != 0) && (ktype!=0)) { + //skip line containing info of cutoffs and knot vector sizes + txtfilereader.skip_line(); + + int num_knots_3b_jk = n3b_knots_array_size[map_3b[itype][jtype][ktype]][0]; + int num_knots_3b_ik = n3b_knots_array_size[map_3b[itype][jtype][ktype]][1]; + int num_knots_3b_ij = n3b_knots_array_size[map_3b[itype][jtype][ktype]][2]; + + temp_line = txtfilereader.next_line(num_knots_3b_jk); + ValueTokenizer fp4th_line(temp_line); + if (fp4th_line.count() != num_knots_3b_jk) + error->all(FLERR, + "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "Expected {} numbers on 4th line of the block but found {} " + "numbers", element1, element2, element3, + num_knots_3b_jk, fp4th_line.count()); + + for (int i = 0; i < num_knots_3b_jk; i++) { + n3b_knots_array[map_3b[itype][jtype][ktype]][0][i] = + fp4th_line.next_double(); //MPI_Bcast + n3b_knots_array[map_3b[itype][ktype][jtype]][0][i] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][i]; + } + + min_cut_3b[itype][jtype][ktype][0] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; //MPI_Bcast + min_cut_3b[itype][ktype][jtype][0] = + n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; + + temp_line = txtfilereader.next_line(num_knots_3b_ik); + ValueTokenizer fp5th_line(temp_line); + if (fp5th_line.count() != num_knots_3b_ik) + error->all(FLERR, + "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "Expected {} numbers on 5th line of the block but found {} " + "numbers", element1, element2, element3, + num_knots_3b_ik, fp5th_line.count()); + + for (int i = 0; i < num_knots_3b_ik; i++) { + n3b_knots_array[map_3b[itype][jtype][ktype]][1][i] = + fp5th_line.next_double(); //MPI_Bcast + n3b_knots_array[map_3b[itype][ktype][jtype]][2][i] = + n3b_knots_array[map_3b[itype][jtype][ktype]][1][i]; + } + + min_cut_3b[itype][jtype][ktype][1] = + n3b_knots_array[map_3b[itype][jtype][ktype]][1][0]; + min_cut_3b[itype][ktype][jtype][2] = + n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; + + temp_line = txtfilereader.next_line(num_knots_3b_ij); + ValueTokenizer fp6th_line(temp_line); + if (fp6th_line.count() != num_knots_3b_ij) + error->all(FLERR, + "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "Expected {} numbers on 6th line of the block but found {} " + "numbers", element1, element2, element3, + num_knots_3b_ij, fp6th_line.count()); + + for (int i = 0; i < num_knots_3b_ij; i++) { + n3b_knots_array[map_3b[itype][jtype][ktype]][2][i] = + fp6th_line.next_double(); + n3b_knots_array[map_3b[itype][ktype][jtype]][1][i] = + n3b_knots_array[map_3b[itype][jtype][ktype]][2][i]; + } + + min_cut_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; + min_cut_3b[itype][ktype][jtype][1] = n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; + + //skip next line + txtfilereader.skip_line(); + + int coeff_matrix_dim1 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0]; + int coeff_matrix_dim2 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1]; + int coeff_matrix_dim3 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2]; + + if (num_knots_3b_jk != coeff_matrix_dim3 + 3 + 1) + error->all(FLERR, + "UF3: {}-{}-{} interaction block has incorrect knot " + "(NUM_OF_KNOTS_JK) and coeff (coeff_matrix_dim3) data " + "nknots!=ncoeffs + 3 + 1", + element1, element2, element3); + + if (num_knots_3b_ik != coeff_matrix_dim2 + 3 + 1) + error->all(FLERR, + "UF3: {}-{}-{} interaction block has incorrect knot " + "(NUM_OF_KNOTS_IK) and coeff (coeff_matrix_dim2) data " + "nknots!=ncoeffs + 3 + 1", + element1, element2, element3); + + if (num_knots_3b_ij != coeff_matrix_dim1 + 3 + 1) + error->all(FLERR, + "UF3: {}-{}-{} interaction block has incorrect knot " + "(NUM_OF_KNOTS_IJ) and coeff (coeff_matrix_dim1) data " + "nknots!=ncoeffs + 3 + 1", + element1, element2, element3); + + int coeff_matrix_elements_len = coeff_matrix_dim3; + int key1 = map_3b[itype][jtype][ktype]; + int key2 = map_3b[itype][ktype][jtype]; + + int line_count = 0; + for (int i = 0; i < coeff_matrix_dim1; i++) { + for (int j = 0; j < coeff_matrix_dim2; j++) { + temp_line = txtfilereader.next_line(coeff_matrix_elements_len); + ValueTokenizer coeff_line(temp_line); + if (coeff_line.count() != coeff_matrix_elements_len) + error->all(FLERR, + "UF3: Error reading 3B potential block for {}-{}-{}\n" + "Expected {} numbers on {}th line of the block but found {} " + "numbers", element1, element2, element3, + coeff_matrix_elements_len, line_count + 8, + coeff_line.count()); + + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_array[key1][i][j][k] = coeff_line.next_double(); + } + line_count += 1; + } + } + + for (int i = 0; i < coeff_matrix_dim1; i++) { + for (int j = 0; j < coeff_matrix_dim2; j++) { + for (int k = 0; k < coeff_matrix_dim3; k++) { + n3b_coeff_array[key2][j][i][k] = n3b_coeff_array[key1][i][j][k]; //MPI_Bcast + } + } + } + + setflag_3b[itype][jtype][ktype] = 1; //MPI_Bcast + setflag_3b[itype][ktype][jtype] = 1; + } + } + } // if #UF3 POT + } //while + fclose(fp); + + //Set interaction of atom types of the same elements + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + if (setflag[i][j] != 1){ + //i-j interaction not set + + //maybe i-j is mapped to some other atom type interaction? + int i_mapped_to = map[i]+1; //+1 as map starts from 0 + int j_mapped_to = map[j]+1; //+1 as map starts from 0 + + if ((i_mapped_to == i) && (j_mapped_to == j)) + //i-j is not mapped to some other atom type ie interaction is missing on file + error->all(FLERR, + "UF3: Potential for interaction {}-{} ie {}-{} not found " + "in {} file", + i, j, elements[i_mapped_to-1], elements[j_mapped_to-1], + potf_name); + + //utils::logmesg(lmp,"Setting stuff for {}-{} mapped to {}-{}\n",i,j, + // i_mapped_to, j_mapped_to); + + cut[i][j] = cut[i_mapped_to][j_mapped_to]; + + n2b_knots_array_size[i][j] = n2b_knots_array_size[i_mapped_to][j_mapped_to]; + n2b_coeff_array_size[i][j] = n2b_coeff_array_size[i_mapped_to][j_mapped_to]; + + knot_spacing_type_2b[i][j] = knot_spacing_type_2b[i_mapped_to][j_mapped_to]; + + for (int knot_no = 0; knot_no < max_num_knots_2b; knot_no++) + n2b_knots_array[i][j][knot_no] = + n2b_knots_array[i_mapped_to][j_mapped_to][knot_no]; + + for (int coeff_no = 0; coeff_no < max_num_coeff_2b; coeff_no++) + n2b_coeff_array[i][j][coeff_no] = + n2b_coeff_array[i_mapped_to][j_mapped_to][coeff_no]; + + setflag[i][j] = 1; + } + } + } + + if (pot_3b) { + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + //for (int k = j; k < num_of_elements + 1; k++) { + for (int k = 1; k < num_of_elements + 1; k++) { + if (setflag_3b[i][j][k] != 1) { + //i-j-k interaction not set + + //maybe i-j-k is mapped to some other atom type interaction? + int i_mapped_to = map[i]+1; //+1 as map starts from 0 + int j_mapped_to = map[j]+1; //+1 as map starts from 0 + int k_mapped_to = map[k]+1; //+1 as map starts from 0 + + if ((i_mapped_to == i) && (j_mapped_to == j) && (k_mapped_to == k)) + error->all(FLERR, + "UF3: Potential for interaction {}-{}-{} ie {}-{}-{} " + " not found in {} file", + i, j, k, elements[i_mapped_to-1], elements[j_mapped_to-1], + elements[k_mapped_to-1], potf_name); + if (setflag_3b[i_mapped_to][j_mapped_to][k_mapped_to] != 1) + error->all(FLERR, + "UF3: Interaction {}-{}-{} was mapped to {}-{}-{}, but " + "potential interaction for {}-{}-{} was not found in " + "{} file", + i, j, k, i_mapped_to, j_mapped_to, k_mapped_to, + i_mapped_to, j_mapped_to, k_mapped_to, potf_name); + + + cut_3b_list[i][j] = std::max(cut_3b_list[i_mapped_to][j_mapped_to], + cut_3b_list[i][j]); + + + cut_3b[i][j][k] = cut_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + + knot_spacing_type_3b[i][j][k] = + knot_spacing_type_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + + int key = map_3b[i][j][k]; + int mapped_to_key = map_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + + n3b_knots_array_size[key][0] = n3b_knots_array_size[mapped_to_key][0]; + n3b_knots_array_size[key][1] = n3b_knots_array_size[mapped_to_key][1]; + n3b_knots_array_size[key][2] = n3b_knots_array_size[mapped_to_key][2]; + + n3b_coeff_array_size[key][0] = n3b_coeff_array_size[mapped_to_key][0]; + n3b_coeff_array_size[key][1] = n3b_coeff_array_size[mapped_to_key][1]; + n3b_coeff_array_size[key][2] = n3b_coeff_array_size[mapped_to_key][2]; + + min_cut_3b[i][j][k][0] = + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0];//n3b_knots_array[key][0][0]; + + min_cut_3b[i][j][k][1] = + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1];//n3b_knots_array[key][1][0]; + + min_cut_3b[i][j][k][2] = + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2];//n3b_knots_array[key][2][0]; + + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][0]; knot_no++) + n3b_knots_array[key][0][knot_no] = n3b_knots_array[mapped_to_key][0][knot_no]; + + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][1]; knot_no++) + n3b_knots_array[key][1][knot_no] = n3b_knots_array[mapped_to_key][1][knot_no]; + + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][2]; knot_no++) + n3b_knots_array[key][2][knot_no] = n3b_knots_array[mapped_to_key][2][knot_no]; + + for (int coeff1 = 0; coeff1 < n3b_coeff_array_size[key][0]; coeff1++) + for (int coeff2 = 0; coeff2 < n3b_coeff_array_size[key][1]; coeff2++) + for (int coeff3 = 0; coeff3 < n3b_coeff_array_size[key][2]; coeff3++) + n3b_coeff_array[key][coeff1][coeff2][coeff3] = + n3b_coeff_array[mapped_to_key][coeff1][coeff2][coeff3]; + setflag_3b[i][j][k] = 1; + } + } + } + } } } @@ -826,7 +1689,7 @@ void PairUF3::create_bsplines() if (setflag[i][j] != 1) error->all(FLERR, "UF3: Not all 2-body UF potentials are set, " - "missing potential file for {}-{} interaction", + "missing potential for {}-{} interaction", i, j); } } @@ -837,7 +1700,7 @@ void PairUF3::create_bsplines() if (setflag_3b[i][j][k] != 1) error->all(FLERR, "UF3: Not all 3-body UF potentials are set, " - "missing potential file for {}-{}-{} interaction", + "missing potential for {}-{}-{} interaction", i, j, k); } } @@ -846,20 +1709,41 @@ void PairUF3::create_bsplines() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - uf3_impl->UFBS2b[i][j] = + /*uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, uf3_impl->n2b_knot[i][j], uf3_impl->n2b_coeff[i][j], - knot_spacing_type_2b[i][j]); + knot_spacing_type_2b[i][j]);*/ + + uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knots_array[i][j], + n2b_knots_array_size[i][j], + n2b_coeff_array[i][j], + n2b_coeff_array_size[i][j], + knot_spacing_type_2b[i][j]); uf3_impl->UFBS2b[j][i] = uf3_impl->UFBS2b[i][j]; } if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + /*std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); - std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); + lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]);*/ + int key = map_3b[i][j][k]; + int key2 = map_3b[i][k][j]; + /*utils::logmesg(lmp, "Setting UFBS3b for {}-{}-{} map_3b={} and for {}-{}-{} " + "map_3b={}\n", i, j, k, key, i, k, j, + key2);*/ + uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( + lmp, n3b_knots_array[key], n3b_knots_array_size[key], + n3b_coeff_array[key], n3b_coeff_array_size[key], + knot_spacing_type_3b[i][j][k]); + + /*std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); + lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]);*/ + //int key2 = map_3b[i][k][j]; + uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( + lmp, n3b_knots_array[key2], n3b_knots_array_size[key2], + n3b_coeff_array[key2], n3b_coeff_array_size[key2], + knot_spacing_type_3b[i][k][j]); } } } @@ -1172,7 +2056,23 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * sizeof(double); //min_cut_3b - for (int i = 1; i < num_of_elements + 1; i++) { + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_knots_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_coeff_array_size + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b * + sizeof(double); //n2b_knots_array + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * + sizeof(double); //n2b_coeff_array + + if (pot_3b) { + bytes += (double) tot_interaction_count_3b * 3 * sizeof(double); //n3b_knots_array_size + bytes += (double) tot_interaction_count_3b * 3 * sizeof(double); //n3b_coeff_array_size + bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * sizeof(double); //n3b_knots_array + bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * + max_num_coeff_3b * sizeof(double); //n3b_coeff_array + } + /*for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { bytes += (double) 2 * uf3_impl->n2b_knot[i][j].size() * sizeof(double); //n2b_knot bytes += (double) 2 * uf3_impl->n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff @@ -1196,7 +2096,7 @@ double PairUF3::memory_usage() } } } - } + }*/ for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 293d359c3f..82ce716042 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -49,6 +49,8 @@ class PairUF3 : public Pair { void uf3_read_pot_file(char *potf_name); void uf3_read_pot_file(int i, int j, char *potf_name); void uf3_read_pot_file(int i, int j, int k, char *potf_name); + void uf3_read_unified_pot_file(char *potf_name); + void communicate(); int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; int bsplines_created; bool pot_3b; @@ -59,6 +61,26 @@ class PairUF3 : public Pair { struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) UF3Impl *get_UF3Impl(); + int max_num_knots_2b = 0; + int max_num_coeff_2b = 0; + int max_num_knots_3b = 0; + int max_num_coeff_3b = 0; + double ***n2b_knots_array, ***n2b_coeff_array; + int **n2b_knots_array_size, **n2b_coeff_array_size; + + int ***map_3b, tot_interaction_count_3b; + double ***n3b_knots_array, ****n3b_coeff_array; + int **n3b_knots_array_size, **n3b_coeff_array_size; + + /*void uf3_read_2b_pot_block(int itype, int jtype, std::string iele, + std::string jele, + TextFileReader &txtfilereader); + + void uf3_read_3b_pot_block(int itype, int jtype, int ktype, + std::string iele, std::string jele, + std::string kele, + TextFileReader &txtfilereader);*/ + //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays std::vector>>& get_n2b_knot(); From cf729fc358fc96be2ee1eed622d32fded730b775 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 10:38:00 -0400 Subject: [PATCH 056/258] Added new constructor functions in uf3_pair_bspline and uf3_triplet_bspline to construct std::vectors of knots and coefficients rom memory block --- src/ML-UF3/uf3_pair_bspline.cpp | 56 +++++++++++ src/ML-UF3/uf3_pair_bspline.h | 7 ++ src/ML-UF3/uf3_triplet_bspline.cpp | 147 +++++++++++++++++++++++++++++ src/ML-UF3/uf3_triplet_bspline.h | 5 + 4 files changed, 215 insertions(+) diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp index 3ecdb2f626..1e8e2eeffa 100644 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -78,6 +78,62 @@ uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &ukno dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); } +// Constructor +// Passing arrays +uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, + const int uknot_array_size, + const double* ucoeff_array, + const int ucoeff_array_size, + const int uknot_spacing_type) +{ + lmp = ulmp; + + knot_vect = std::vector (uknot_array, uknot_array + uknot_array_size); + coeff_vect = std::vector (ucoeff_array, ucoeff_array + ucoeff_array_size); + + knot_spacing_type = uknot_spacing_type; + if (knot_spacing_type==0){ + knot_spacing = knot_vect[4]-knot_vect[3]; + get_starting_index=&uf3_pair_bspline::get_starting_index_uniform; + } + else if (knot_spacing_type==1){ + knot_spacing = 0; + get_starting_index=&uf3_pair_bspline::get_starting_index_nonuniform; + } + + else + lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ + '1'(non-uniform knots)"); + + knot_vect_size = uknot_array_size; + coeff_vect_size = ucoeff_array_size; + + // Initialize B-Spline Basis Functions + for (int i = 0; i < knot_vect.size() - 4; i++) + bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); + + // Initialize Coefficients and Knots for Derivatives + // The last coefficient needs to be droped + for (int i = 0; i < coeff_vect_size - 1; i++) { + double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); + dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); + } + //What we have is a clamped bspline -->i.e value of the bspline curve at the + //knots with multiplicity equal to the degree of bspline is equal to the coefficient + // + //Therefore for the derivative bspline the very first and last knot needs to be droped + //to change their multiplicity from 4 (necessary condition for clamped cubic bspline) + //to 3 (necessary condition for clamped quadratic bspline) + // + //Also if the coeff vector size of decreases by 1 for the derivative bspline + //knots size needs to go down by 2 as ==> knots = coefficient + degree + 1 + for (int i = 1; i < knot_vect_size - 1; i++) dnknot_vect.push_back(knot_vect[i]); + + // Initialize B-Spline Derivative Basis Functions + for (int i = 0; i < dnknot_vect.size() - 3; i++) + dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); +} + uf3_pair_bspline::~uf3_pair_bspline() {} int uf3_pair_bspline::get_starting_index_uniform(double r) diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h index d10bfb430e..e471f02ac4 100644 --- a/src/ML-UF3/uf3_pair_bspline.h +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -41,6 +41,13 @@ class uf3_pair_bspline { uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, const std::vector &ucoeff_vect, const int &uknot_spacing_type); + + uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, + const int uknot_array_size, + const double* ucoeff_array, + const int ucoeff_array_size, + const int uknot_spacing_type); + ~uf3_pair_bspline(); int knot_spacing_type; double knot_spacing=0; diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp index a2087bd3a1..0527599965 100644 --- a/src/ML-UF3/uf3_triplet_bspline.cpp +++ b/src/ML-UF3/uf3_triplet_bspline.cpp @@ -145,6 +145,153 @@ uf3_triplet_bspline::uf3_triplet_bspline( } } +// Construct a new 3D B-Spline from arrays +uf3_triplet_bspline::uf3_triplet_bspline( + LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, + double ***ucoeff_array, const int *ucoeff_array_size, + const int &uknot_spacing_type) +{ + lmp = ulmp; + + knot_matrix.resize(3); + //utils::logmesg(lmp, "knot_matrix dim = {} {} {}\nknots = ",uknot_array_size[0], + // uknot_array_size[1], uknot_array_size[2]); + for (int i = 0; i < 3; i++) { + knot_matrix[i].resize(uknot_array_size[i]); + //utils::logmesg(lmp, "{}= ",i); + for (int j = 0; j < uknot_array_size[i]; j++) { + //utils::logmesg(lmp, "{} ", uknot_array[i][j]); + knot_matrix[i][j] = uknot_array[i][j]; + } + //utils::logmesg(lmp,"\n"); + } + + coeff_matrix.resize(ucoeff_array_size[0]); + for (int i = 0; i < ucoeff_array_size[0]; i++) { + coeff_matrix[i].resize(ucoeff_array_size[1]); + for (int j = 0; j < ucoeff_array_size[1]; j++) { + coeff_matrix[i][j].resize(ucoeff_array_size[2]); + for (int k = 0; k < ucoeff_array_size[2]; k++){ + coeff_matrix[i][j][k] = ucoeff_array[i][j][k]; + } + } + } + + knot_spacing_type = uknot_spacing_type; + if (knot_spacing_type==0){ + knot_spacing_ij = knot_matrix[2][4]-knot_matrix[2][3]; + knot_spacing_ik = knot_matrix[1][4]-knot_matrix[1][3]; + knot_spacing_jk = knot_matrix[0][4]-knot_matrix[0][3]; + get_starting_index=&uf3_triplet_bspline::get_starting_index_uniform; + } + else if (knot_spacing_type==1){ + knot_spacing_ij = 0; + knot_spacing_ik = 0; + knot_spacing_jk = 0; + get_starting_index=&uf3_triplet_bspline::get_starting_index_nonuniform; + } + + else + lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ + '1'(non-uniform knots)"); + + knot_vect_size_ij = knot_matrix[2].size(); + knot_vect_size_ik = knot_matrix[1].size(); + knot_vect_size_jk = knot_matrix[0].size(); + + int resolution_ij = knot_vect_size_ij - 4; + int resolution_ik = knot_vect_size_ik - 4; + int resolution_jk = knot_vect_size_jk - 4; + + // Cache Spline Basis Functions + for (int l = 0; l < resolution_ij; l++) { + bsplines_ij.push_back(uf3_bspline_basis3(lmp, &knot_matrix[2][l], 1)); + } + + for (int l = 0; l < resolution_ik; l++) { + // Reuse jk Basis if Knots match + if (knot_matrix[1][l] == knot_matrix[2][l] && knot_matrix[1][l + 1] == knot_matrix[2][l + 1] && + knot_matrix[1][l + 2] == knot_matrix[2][l + 2] && + knot_matrix[1][l + 3] == knot_matrix[2][l + 3]) + bsplines_ik.push_back(bsplines_ij[l]); + else + bsplines_ik.push_back(uf3_bspline_basis3(lmp, &knot_matrix[1][l], 1)); + } + + for (int l = 0; l < resolution_jk; l++) { + bsplines_jk.push_back(uf3_bspline_basis3(lmp, &knot_matrix[0][l], 1)); + } + + // Initialize Coefficients for Derivatives + for (int i = 0; i < coeff_matrix.size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < coeff_matrix[0].size(); j++) { + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size() - 1; k++) { + double dntemp4 = 3 / (knot_matrix[0][k + 4] - knot_matrix[0][k + 1]); + dncoeff_vect.push_back((coeff_matrix[i][j][k + 1] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_jk.push_back(dncoeff_vect2); + } + + for (int i = 0; i < coeff_matrix.size(); i++) { + std::vector> dncoeff_vect2; + for (int j = 0; j < coeff_matrix[0].size() - 1; j++) { + double dntemp4 = 3 / (knot_matrix[1][j + 4] - knot_matrix[1][j + 1]); + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size(); k++) { + dncoeff_vect.push_back((coeff_matrix[i][j + 1][k] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_ik.push_back(dncoeff_vect2); + } + + for (int i = 0; i < coeff_matrix.size() - 1; i++) { + std::vector> dncoeff_vect2; + double dntemp4 = 3 / (knot_matrix[2][i + 4] - knot_matrix[2][i + 1]); + for (int j = 0; j < coeff_matrix[0].size(); j++) { + std::vector dncoeff_vect; + for (int k = 0; k < coeff_matrix[0][0].size(); k++) { + dncoeff_vect.push_back((coeff_matrix[i + 1][j][k] - coeff_matrix[i][j][k]) * dntemp4); + } + dncoeff_vect2.push_back(dncoeff_vect); + } + dncoeff_matrix_ij.push_back(dncoeff_vect2); + } + + std::vector> dnknot_matrix; + for (int i = 0; i < knot_matrix.size(); i++) { + std::vector dnknot_vect; + for (int j = 1; j < knot_matrix[0].size() - 1; j++) { + dnknot_vect.push_back(knot_matrix[i][j]); + } + dnknot_matrix.push_back(dnknot_vect); + } + + // Cache Derivative Spline Basis Functions + for (int l = 0; l < resolution_ij - 1; l++) { + dnbsplines_ij.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[2][l], 1)); + } + + for (int l = 0; l < resolution_ik - 1; l++) { + // Reuse jk Basis if Knots match + if (dnknot_matrix[1][l] == dnknot_matrix[2][l] && + dnknot_matrix[1][l + 1] == dnknot_matrix[2][l + 1] && + dnknot_matrix[1][l + 2] == dnknot_matrix[2][l + 2]) + dnbsplines_ik.push_back(dnbsplines_ij[l]); + else + dnbsplines_ik.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[1][l], 1)); + } + + for (int l = 0; l < resolution_jk - 1; l++) { + dnbsplines_jk.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[0][l], 1)); + } +} + + // Destructor uf3_triplet_bspline::~uf3_triplet_bspline() {} diff --git a/src/ML-UF3/uf3_triplet_bspline.h b/src/ML-UF3/uf3_triplet_bspline.h index 642201d879..e627a61f9e 100644 --- a/src/ML-UF3/uf3_triplet_bspline.h +++ b/src/ML-UF3/uf3_triplet_bspline.h @@ -47,6 +47,11 @@ class uf3_triplet_bspline { uf3_triplet_bspline(LAMMPS *ulmp, const std::vector> &uknot_matrix, const std::vector>> &ucoeff_matrix, const int &uknot_spacing_type); + + uf3_triplet_bspline(LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, + double ***ucoeff_array, const int *ucoeff_array_size, + const int &uknot_spacing_type); + ~uf3_triplet_bspline(); int knot_spacing_type; double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; From f6c8bd117869d3379358eb59ec476f162a0f2ca1 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 10:51:39 -0400 Subject: [PATCH 057/258] Updated pair_coeff in unittest to read only one potential file; added Nb.uf3 unified potential file --- potentials/{Nb_Nb_Nb.uf3 => Nb.uf3} | 9 ++++++++- potentials/Nb_Nb.uf3 | 7 ------- unittest/force-styles/tests/manybody-pair-uf3.yaml | 3 +-- 3 files changed, 9 insertions(+), 10 deletions(-) rename potentials/{Nb_Nb_Nb.uf3 => Nb.uf3} (95%) delete mode 100644 potentials/Nb_Nb.uf3 diff --git a/potentials/Nb_Nb_Nb.uf3 b/potentials/Nb.uf3 similarity index 95% rename from potentials/Nb_Nb_Nb.uf3 rename to potentials/Nb.uf3 index ac3748b33c..5f1cdb6f63 100644 --- a/potentials/Nb_Nb_Nb.uf3 +++ b/potentials/Nb.uf3 @@ -1,5 +1,12 @@ #UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: -3B 0 3 nk +2B Nb Nb 0 3 nk +8.0 31 +0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 +27 +79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 +# +#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: +3B Nb Nb Nb 0 3 nk 8.0 4.0 4.0 23 15 15 0.001 0.001 0.001 0.001 0.50093749999999992 1.000875 1.5008124999999999 2.00075 2.5006874999999997 3.0006249999999999 3.5005624999999996 4.0004999999999997 4.5004375000000003 5.000375 5.5003124999999997 6.0002500000000003 6.5001875 7.0001249999999997 7.5000625000000003 8 8 8 8 0.001 0.001 0.001 0.001 0.50087499999999996 1.00075 1.5006249999999999 2.0005000000000002 2.500375 3.0002499999999999 3.5001250000000002 4 4 4 4 diff --git a/potentials/Nb_Nb.uf3 b/potentials/Nb_Nb.uf3 deleted file mode 100644 index a8583b105d..0000000000 --- a/potentials/Nb_Nb.uf3 +++ /dev/null @@ -1,7 +0,0 @@ -#UF3 POT UNITS: metal DATE: 2024-04-02 12:18:15.359106 AUTHOR: Ajinkya_Hire CITATION: -2B 0 3 nk -8.0 31 -0.001 0.001 0.001 0.001 0.33429166666666665 0.66758333333333331 1.000875 1.3341666666666665 1.6674583333333333 2.00075 2.3340416666666663 2.6673333333333331 3.0006249999999999 3.3339166666666666 3.667208333333333 4.0004999999999997 4.3337916666666665 4.6670833333333333 5.000375 5.3336666666666668 5.6669583333333335 6.0002500000000003 6.3335416666666671 6.6668333333333338 7.0001249999999997 7.3334166666666665 7.6667083333333332 8 8 8 8 -27 -79.140244588519465 79.140244588519465 55.85833391113556 36.597903318706138 21.358952811231141 12.290000872768841 1.9593931914091953 -0.65697974623243804 -0.85177956270573463 -0.68929688239869991 -0.46787243412973262 -0.27624655899523165 -0.11912921944351409 -0.056302369393035338 -0.0049812809608429064 0.0085637634684603507 0.0034716161454604712 -0.0058751075573311978 -0.005453415412748467 -0.0015123194244718201 0.0011577919587182201 0.001583772506713282 -0.00049823976100720228 -0.0013902809146717273 0 0 0 -# diff --git a/unittest/force-styles/tests/manybody-pair-uf3.yaml b/unittest/force-styles/tests/manybody-pair-uf3.yaml index 075891e8f4..534b489c78 100644 --- a/unittest/force-styles/tests/manybody-pair-uf3.yaml +++ b/unittest/force-styles/tests/manybody-pair-uf3.yaml @@ -14,8 +14,7 @@ post_commands: ! "" input_file: in.manybody pair_style: uf3 3 pair_coeff: ! | - * * Nb_Nb.uf3 - 3b * * * Nb_Nb_Nb.uf3 + * * Nb.uf3 Nb Nb Nb Nb Nb Nb Nb Nb extract: ! "" natoms: 64 init_vdwl: -76.14388662099438 From d468ee8f7dc462da6a852136b07175ae877df2a1 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 15:22:22 -0400 Subject: [PATCH 058/258] Updated the code as we are no longer using std::vector for knots and coefficients --- src/KOKKOS/pair_uf3_kokkos.cpp | 180 ++++++++++++++++++++------------- 1 file changed, 107 insertions(+), 73 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 7bc6ef22d5..5e0882d90b 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -272,8 +272,8 @@ template void PairUF3Kokkos::create_coefficients( template void PairUF3Kokkos::create_2b_coefficients() { const int num_of_elements = atom->ntypes; - std::vector>>& n2b_knot = get_n2b_knot(); - std::vector>>& n2b_coeff = get_n2b_coeff(); + //std::vector>>& n2b_knot = get_n2b_knot(); + //std::vector>>& n2b_coeff = get_n2b_coeff(); // Setup interaction pair map //TODO: Instead of using map2b and map3b use simple indexing @@ -291,9 +291,9 @@ template void PairUF3Kokkos::create_2b_coefficien // Count max knots for array size - int max_knots = 0; - for (int i = 1; i < n2b_knot.size(); i++) - for (int j = i; j < n2b_knot[i].size(); j++) max_knots = max(max_knots, n2b_knot[i][j].size()); + int max_knots = max_num_knots_2b; + /*for (int i = 1; i < n2b_knot.size(); i++) + for (int j = i; j < n2b_knot[i].size(); j++) max_knots = max(max_knots, n2b_knot[i][j].size());*/ // Copy coefficients to view @@ -302,8 +302,9 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - for (int k = 0; k < n2b_coeff[i][j].size(); k++) { - d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff[i][j][k]; + for (int k = 0; k < max_num_coeff_2b; k++) { + //n2b_coeff[i][j].size(); k++) { + d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff_array[i][j][k]; } } } @@ -318,10 +319,11 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - for (int k = 0; k < n2b_knot[i][j].size(); k++) { - d_n2b_knot_view(map2b_view(i, j), k) = n2b_knot[i][j][k]; + for (int k = 0; k < max_num_knots_2b; k++) { + //n2b_knot[i][j].size(); k++) { + d_n2b_knot_view(map2b_view(i, j), k) = n2b_knots_array[i][j][k]; } - d_n2b_knot_spacings_view(map2b_view(i, j)) = get_knot_spacing_2b(i,j); + d_n2b_knot_spacings_view(map2b_view(i, j)) = n2b_knots_array[i][j][4] - n2b_knots_array[i][j][3];//get_knot_spacing_2b(i,j); } } @@ -334,8 +336,9 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - for (int l = 0; l < n2b_knot[i][j].size() - 4; l++) { - auto c = get_constants(&n2b_knot[i][j][l], n2b_coeff[i][j][l]); + for (int l = 0; l < n2b_knots_array_size[i][j] - 4; l++) { + //n2b_knot[i][j].size() - 4; l++) { + auto c = get_constants(&n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]); for (int k = 0; k < 16; k++) constants_2b_view(map2b_view(i, j), l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -349,10 +352,11 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - for (int l = 0; l < n2b_knot[i][j].size() - 5; l++) { - double dntemp4 = 3 / (n2b_knot[i][j][l + 4] - n2b_knot[i][j][l + 1]); - double coeff = (n2b_coeff[i][j][l + 1] - n2b_coeff[i][j][l]) * dntemp4; - auto c = get_dnconstants(&n2b_knot[i][j][l + 1], coeff); + for (int l = 0; l < n2b_knots_array_size[i][j] - 5; l++) { + //n2b_knot[i][j].size() - 5; l++) { + double dntemp4 = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); + double coeff = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp4; + auto c = get_dnconstants(&n2b_knots_array[i][j][l + 1], coeff); for (int k = 0; k < 9; k++) dnconstants_2b_view(map2b_view(i, j), l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -365,8 +369,8 @@ template void PairUF3Kokkos::create_2b_coefficien template void PairUF3Kokkos::create_3b_coefficients() { const int num_of_elements = atom->ntypes; - std::vector>>>>& n3b_knot_matrix = - get_n3b_knot_matrix(); + //std::vector>>>>& n3b_knot_matrix = + // get_n3b_knot_matrix(); //std::unordered_map>>>& // n3b_coeff_matrix = get_n3b_coeff_matrix(); // Init interaction map for 3B @@ -388,21 +392,21 @@ template void PairUF3Kokkos::create_3b_coefficien // Count max knots for view - int max_knots = 0; + int max_knots = max_num_knots_3b; //In n3b_knot_matrix[i][j][k], //n3b_knot_matrix[i][j][k][0] is the knot_vector along jk, //n3b_knot_matrix[i][j][k][1] is the knot_vector along ik, //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, //see pair_uf3.cpp for more details - for (int i = 1; i < n3b_knot_matrix.size(); i++) + /*for (int i = 1; i < n3b_knot_matrix.size(); i++) for (int j = 1; j < n3b_knot_matrix[i].size(); j++) for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) max_knots = max(max_knots, max(n3b_knot_matrix[i][j][k][0].size(), max(n3b_knot_matrix[i][j][k][1].size(), - n3b_knot_matrix[i][j][k][2].size()))); + n3b_knot_matrix[i][j][k][2].size())));*/ // Init knot matrix view @@ -411,21 +415,27 @@ template void PairUF3Kokkos::create_3b_coefficien auto d_n3b_knot_matrix_view = Kokkos::create_mirror(d_n3b_knot_matrix); auto d_n3b_knot_matrix_spacings_view = Kokkos::create_mirror(d_n3b_knot_matrix_spacings); - for (int i = 1; i < n3b_knot_matrix.size(); i++) - for (int j = 1; j < n3b_knot_matrix[i].size(); j++) - for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) { - for (int m = 0; m < n3b_knot_matrix[i][j][k][0].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = n3b_knot_matrix[i][j][k][0][m]; - for (int m = 0; m < n3b_knot_matrix[i][j][k][1].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = n3b_knot_matrix[i][j][k][1][m]; - for (int m = 0; m < n3b_knot_matrix[i][j][k][2].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = n3b_knot_matrix[i][j][k][2][m]; + for (int i = 1; i < num_of_elements + 1; i++)//n3b_knot_matrix.size(); i++) + for (int j = 1; j < num_of_elements + 1; j++)//n3b_knot_matrix[i].size(); j++) + for (int k = 1; k < num_of_elements + 1; k++){//n3b_knot_matrix[i][j].size(); k++) { + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++)//n3b_knot_matrix[i][j][k][0].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = + n3b_knots_array[map_3b[i][j][k]][0][m];//n3b_knot_matrix[i][j][k][0][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++)//n3b_knot_matrix[i][j][k][1].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = + n3b_knots_array[map_3b[i][j][k]][1][m];//n3b_knot_matrix[i][j][k][1][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++)//n3b_knot_matrix[i][j][k][2].size(); m++) + d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = + n3b_knots_array[map_3b[i][j][k]][2][m];//n3b_knot_matrix[i][j][k][2][m]; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = get_knot_spacing_3b_ij(i,j,k); + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = + n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3];//get_knot_spacing_3b_ij(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = get_knot_spacing_3b_ik(i,j,k); + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = + n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3];//get_knot_spacing_3b_ik(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = get_knot_spacing_3b_jk(i,j,k); + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = + n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3];//get_knot_spacing_3b_jk(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; } Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view); @@ -440,11 +450,14 @@ template void PairUF3Kokkos::create_3b_coefficien for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { d_n3b_knot_spacings_view(map3b_view(i, j, k), 0) = - 1 / (n3b_knot_matrix[i][j][k][0][5] - n3b_knot_matrix[i][j][k][0][4]); + 1 / (n3b_knots_array[map_3b[i][j][k]][0][5] - n3b_knots_array[map_3b[i][j][k]][0][4]); + //(n3b_knot_matrix[i][j][k][0][5] - n3b_knot_matrix[i][j][k][0][4]); d_n3b_knot_spacings_view(map3b_view(i, j, k), 1) = - 1 / (n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); + 1 / (n3b_knots_array[map_3b[i][j][k]][1][5] - n3b_knots_array[map_3b[i][j][k]][1][4]); + //(n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) = - 1 / (n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); + 1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]); + //(n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); } } } @@ -459,14 +472,14 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - std::vector>> n3b_coeff_matrix_key = - get_n3b_coeff_matrix_key(key); - for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { - for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix_key[i][j].size() - 1; k++) { + //std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); + //std::vector>> n3b_coeff_matrix_key = + // get_n3b_coeff_matrix_key(key); + for (int i = 0; i < n3b_coeff_array_size[map_3b[n][m][o]][0]; i++) {//n3b_coeff_matrix_key.size(); i++) { + for (int j = 0; j < n3b_coeff_array_size[map_3b[n][m][o]][1]; j++) {//n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < n3b_coeff_array_size[map_3b[n][m][o]][2]; k++) {//n3b_coeff_matrix_key[i][j].size() - 1; k++) { d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = - n3b_coeff_matrix_key[i][j][k]; + n3b_coeff_array[map_3b[n][m][o]][i][j][k];//n3b_coeff_matrix_key[i][j][k]; } } } @@ -497,40 +510,49 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - std::vector>> n3b_coeff_matrix_key = - get_n3b_coeff_matrix_key(key); - for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { - for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix_key[i][j].size() - 1; k++) { + //std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); + //std::vector>> n3b_coeff_matrix_key = + // get_n3b_coeff_matrix_key(key); + int coeff_dim1 = n3b_coeff_array_size[map_3b[n][m][o]][0]; + int coeff_dim2 = n3b_coeff_array_size[map_3b[n][m][o]][1]; + int coeff_dim3 = n3b_coeff_array_size[map_3b[n][m][o]][2]; + for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size(); i++) { + for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size() - 1; k++) { F_FLOAT dntemp4 = - 3 / (n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); + 3 / (n3b_knots_array[map_3b[n][m][o]][0][k + 4] - n3b_knots_array[map_3b[n][m][o]][0][k + 1]); + //(n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) = - (n3b_coeff_matrix_key[i][j][k + 1] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; + (n3b_coeff_array[map_3b[n][m][o]][i][j][k + 1] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; + //(n3b_coeff_matrix_key[i][j][k + 1] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < n3b_coeff_matrix_key.size(); i++) { + for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size(); i++) { std::vector> dncoeff_vect2; - for (int j = 0; j < n3b_coeff_matrix_key[i].size() - 1; j++) { + for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size() - 1; j++) { F_FLOAT dntemp4 = - 3 / (n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); + 3 / (n3b_knots_array[map_3b[n][m][o]][1][j + 4] - n3b_knots_array[map_3b[n][m][o]][1][j + 1]); + //(n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); std::vector dncoeff_vect; - for (int k = 0; k < n3b_coeff_matrix_key[i][j].size(); k++) { + for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size(); k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) = - (n3b_coeff_matrix_key[i][j + 1][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; + (n3b_coeff_array[map_3b[n][m][o]][i][j + 1][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; + //(n3b_coeff_matrix_key[i][j + 1][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < n3b_coeff_matrix_key.size() - 1; i++) { + for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size() - 1; i++) { F_FLOAT dntemp4 = - 3 / (n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); - for (int j = 0; j < n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < n3b_coeff_matrix_key[i][j].size(); k++) { + 3 / (n3b_knots_array[map_3b[n][m][o]][2][i + 4] - n3b_knots_array[map_3b[n][m][o]][2][i + 1]); + //(n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); + for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size(); j++) { + for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size(); k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) = - (n3b_coeff_matrix_key[i + 1][j][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; + (n3b_coeff_array[map_3b[n][m][o]][i + 1][j][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; + //(n3b_coeff_matrix_key[i + 1][j][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } @@ -552,20 +574,26 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - for (int l = 0; l < n3b_knot_matrix[n][m][o][2].size() - 4; l++) { - auto c = get_constants(&n3b_knot_matrix[n][m][o][2][l], 1); + for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 4; l++) { + //n3b_knot_matrix[n][m][o][2].size() - 4; l++) { + auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); + //auto c = get_constants(&n3b_knot_matrix[n][m][o][2][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 0, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } - for (int l = 0; l < n3b_knot_matrix[n][m][o][1].size() - 4; l++) { - auto c = get_constants(&n3b_knot_matrix[n][m][o][1][l], 1); + for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 4; l++) { + //n3b_knot_matrix[n][m][o][1].size() - 4; l++) { + auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); + //auto c = get_constants(&n3b_knot_matrix[n][m][o][1][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 1, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } - for (int l = 0; l < n3b_knot_matrix[n][m][o][0].size() - 4; l++) { - auto c = get_constants(&n3b_knot_matrix[n][m][o][0][l], 1); + for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][0] -4; l++) { + //n3b_knot_matrix[n][m][o][0].size() - 4; l++) { + auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); + //auto c = get_constants(&n3b_knot_matrix[n][m][o][0][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 2, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -581,20 +609,26 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - for (int l = 1; l < n3b_knot_matrix[n][m][o][2].size() - 5; l++) { - auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][2][l], 1); + for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 5; l++) { + //n3b_knot_matrix[n][m][o][2].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); + //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][2][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 0, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } - for (int l = 1; l < n3b_knot_matrix[n][m][o][1].size() - 5; l++) { - auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][1][l], 1); + for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 5; l++) { + //n3b_knot_matrix[n][m][o][1].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); + //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][1][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 1, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } - for (int l = 1; l < n3b_knot_matrix[n][m][o][0].size() - 5; l++) { - auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][0][l], 1); + for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][0] - 5; l++) { + //n3b_knot_matrix[n][m][o][0].size() - 5; l++) { + auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); + //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][0][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 2, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; From 4c1be999fa8aebf264db7fe94f4cf0d095540e16 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Mon, 15 Apr 2024 15:31:42 -0400 Subject: [PATCH 059/258] Removed reference to std::vector knots and coefficients; commented out getter functions --- src/ML-UF3/pair_uf3.cpp | 38 ++++++++++++++++++++------------------ src/ML-UF3/pair_uf3.h | 4 ++-- 2 files changed, 22 insertions(+), 20 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index b6986d422f..8e853ab35b 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -39,9 +39,9 @@ namespace LAMMPS_NS{ struct UF3Impl { - std::vector>> n2b_knot, n2b_coeff; - std::vector>>>> n3b_knot_matrix; - std::unordered_map>>> n3b_coeff_matrix; + //std::vector>> n2b_knot, n2b_coeff; + //std::vector>>>> n3b_knot_matrix; + //std::unordered_map>>> n3b_coeff_matrix; std::vector> UFBS2b; std::vector>> UFBS3b; @@ -289,12 +289,12 @@ void PairUF3::allocate() "pair:n2b_coeff_array_size"); // Contains knot_vect of 2-body potential for type i and j - uf3_impl->n2b_knot.resize(num_of_elements + 1); - uf3_impl->n2b_coeff.resize(num_of_elements + 1); + //uf3_impl->n2b_knot.resize(num_of_elements + 1); + //uf3_impl->n2b_coeff.resize(num_of_elements + 1); uf3_impl->UFBS2b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { - uf3_impl->n2b_knot[i].resize(num_of_elements + 1); - uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); + //uf3_impl->n2b_knot[i].resize(num_of_elements + 1); + //uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); uf3_impl->UFBS2b[i].resize(num_of_elements + 1); } if (pot_3b) { @@ -345,13 +345,13 @@ void PairUF3::allocate() memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, "pair:n3b_coeff_array_size"); - uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); + //uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); uf3_impl->UFBS3b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { - uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); + //uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); uf3_impl->UFBS3b[i].resize(num_of_elements + 1); for (int j = 1; j < num_of_elements + 1; j++) { - uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); + //uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); uf3_impl->UFBS3b[i][j].resize(num_of_elements + 1); } } @@ -1085,7 +1085,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) } } -void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) +/*void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) { FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) @@ -1646,7 +1646,7 @@ void PairUF3::uf3_read_pot_file(char *potf_name) "UF3: {} file does not contain right words indicating whether it is 2 or 3 body potential", potf_name); fclose(fp); -} +}*/ /* ---------------------------------------------------------------------- init specific to this pair style @@ -2118,25 +2118,27 @@ double PairUF3::memory_usage() //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays -std::vector>>& PairUF3::get_n2b_knot() +/*std::vector>>& PairUF3::get_n2b_knot() { return uf3_impl->n2b_knot; -} - +}*/ +/* std::vector>>& PairUF3::get_n2b_coeff() { return uf3_impl->n2b_coeff; -} +}*/ //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays +/* std::vector>>>>& PairUF3::get_n3b_knot_matrix() { return uf3_impl->n3b_knot_matrix; -} +}*/ //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays +/* std::vector>>& PairUF3::get_n3b_coeff_matrix_key(std::string key) { @@ -2160,4 +2162,4 @@ double PairUF3::get_knot_spacing_3b_jk(int i, int j, int k) { return uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; } - +*/ diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 82ce716042..4c70ab7efe 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -83,14 +83,14 @@ class PairUF3 : public Pair { //Accessor function called by pair_uf3_kokkos.cpp //Will probably be removed once std::vector are converted to arrays - std::vector>>& get_n2b_knot(); + /*std::vector>>& get_n2b_knot(); std::vector>>& get_n2b_coeff(); std::vector>>>>& get_n3b_knot_matrix(); std::vector>>& get_n3b_coeff_matrix_key(std::string key); double get_knot_spacing_2b(int i, int j); double get_knot_spacing_3b_ij(int i, int j, int k); double get_knot_spacing_3b_ik(int i, int j, int k); - double get_knot_spacing_3b_jk(int i, int j, int k); + double get_knot_spacing_3b_jk(int i, int j, int k);*/ int *neighshort, maxshort; // short neighbor list array for 3body interaction }; From e590e27faa2cff7fb194550185c3488cae6fce48 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 16 Apr 2024 19:56:37 -0400 Subject: [PATCH 060/258] create_atoms: direct type label support --- doc/src/create_atoms.rst | 12 +++++++++--- src/create_atoms.cpp | 8 ++++++-- 2 files changed, 15 insertions(+), 5 deletions(-) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 7f67670506..8aedf62d82 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -10,7 +10,7 @@ Syntax create_atoms type style args keyword values ... -* type = atom type (1-Ntypes) of atoms to create (offset for molecule creation) +* type = atom type (1-Ntypes or type label) of atoms to create (offset for molecule creation) * style = *box* or *region* or *single* or *mesh* or *random* .. parsed-literal:: @@ -37,7 +37,7 @@ Syntax seed = random # seed (positive integer) *basis* values = M itype M = which basis atom - itype = atom type (1-N) to assign to this basis atom + itype = atom type (1-Ntypes or type label) to assign to this basis atom *ratio* values = frac seed frac = fraction of lattice sites (0 to 1) to populate randomly seed = random # seed (positive integer) @@ -74,7 +74,13 @@ Examples .. code-block:: LAMMPS create_atoms 1 box - create_atoms 3 region regsphere basis 2 3 + + labelmap atom 1 Pt + create_atoms Pt box + + labelmap atom 1 C 2 Si + create_atoms C region regsphere basis Si C + create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 578ce999f5..ec9d8078a2 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -89,7 +89,9 @@ void CreateAtoms::command(int narg, char **arg) // parse arguments if (narg < 2) utils::missing_cmd_args(FLERR, "create_atoms", error); - ntype = utils::inumeric(FLERR, arg[0], false, lmp); + char *typestr = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp); + ntype = utils::inumeric(FLERR, typestr?typestr:arg[0], false, lmp); + delete[] typestr; const char *meshfile; int iarg; @@ -163,7 +165,9 @@ void CreateAtoms::command(int narg, char **arg) if (strcmp(arg[iarg], "basis") == 0) { if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms basis", error); int ibasis = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - int itype = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); + char *typestr = utils::expand_type(FLERR, arg[iarg + 2], Atom::ATOM, lmp); + int itype = utils::inumeric(FLERR, typestr?typestr:arg[iarg + 2], false, lmp); + delete[] typestr; if (ibasis <= 0 || ibasis > nbasis || itype <= 0 || itype > atom->ntypes) error->all(FLERR, "Out of range basis setting '{} {}' in create_atoms command", ibasis, itype); From a1826b136473d3eba4305452af5f14707e4217e2 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Wed, 17 Apr 2024 00:16:00 -0400 Subject: [PATCH 061/258] fix_deposit: direct type label support --- doc/src/fix_deposit.rst | 6 ++++-- src/fix_deposit.cpp | 10 ++++++---- 2 files changed, 10 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst index 5264999839..02cb5caff8 100644 --- a/doc/src/fix_deposit.rst +++ b/doc/src/fix_deposit.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * deposit = style name of this fix command * N = # of atoms or molecules to insert -* type = atom type to assign to inserted atoms (offset for molecule insertion) +* type = atom type (1-Ntypes or type label) to assign to inserted atoms (offset for molecule insertion) * M = insert a single atom or molecule every M steps * seed = random # seed (positive integer) * one or more keyword/value pairs may be appended to args @@ -73,9 +73,11 @@ Examples fix 3 all deposit 1000 2 100 29494 region myblock local 1.0 1.0 1.0 units box fix 2 newatoms deposit 10000 1 500 12345 region disk near 2.0 vz -1.0 -0.8 - fix 4 sputter deposit 1000 2 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice fix 5 insert deposit 200 2 100 777 region disk gaussian 5.0 5.0 9.0 1.0 units box + labelmap atom 1 Au + fix 4 sputter deposit 1000 Au 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice + Description """"""""""" diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp index d8ea665149..97e76c6ccc 100644 --- a/src/fix_deposit.cpp +++ b/src/fix_deposit.cpp @@ -59,10 +59,12 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : // required args - ninsert = utils::inumeric(FLERR,arg[3],false,lmp); - ntype = utils::inumeric(FLERR,arg[4],false,lmp); - nfreq = utils::inumeric(FLERR,arg[5],false,lmp); - seed = utils::inumeric(FLERR,arg[6],false,lmp); + ninsert = utils::inumeric(FLERR, arg[3], false, lmp); + char *typestr = utils::expand_type(FLERR, arg[4], Atom::ATOM, lmp); + ntype = utils::inumeric(FLERR, typestr?typestr:arg[4], false, lmp); + delete[] typestr; + nfreq = utils::inumeric(FLERR, arg[5], false, lmp); + seed = utils::inumeric(FLERR, arg[6], false, lmp); if (seed <= 0) error->all(FLERR,"Illegal fix deposit command"); From 18ae98201b35dc93e7409c8512bbe40a09f885d6 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Wed, 17 Apr 2024 10:51:21 -0400 Subject: [PATCH 062/258] Updated the documentation about UF3 LAMMPS potential file --- doc/src/pair_uf3.rst | 111 ++++++++++++++++--------------------------- 1 file changed, 41 insertions(+), 70 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index 4c8e25d05b..dfebf4babd 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -25,24 +25,13 @@ Examples .. code-block:: LAMMPS pair_style uf3 3 - pair_coeff 1 1 Nb_Nb.uf3 - pair_coeff 3b 1 1 1 Nb_Nb_Nb.uf3 + pair_coeff * * Nb.uf3 Nb pair_style uf3 2 - pair_coeff 1 1 Nb_Nb.uf3 - pair_coeff 1 2 Nb_Sn.uf3 - pair_coeff 2 2 Sn_Sn.uf3 + pair_coeff * * NbSn.uf3 Nb Sn pair_style uf3 3 - pair_coeff 1 1 Nb_Nb.uf3 - pair_coeff 1 2 Nb_Sn.uf3 - pair_coeff 2 2 Sn_Sn.uf3 - pair_style 3b 1 1 1 Nb_Nb_Nb.uf3 - pair_style 3b 1 1 2 Nb_Nb_Sn.uf3 - pair_style 3b 1 2 2 Nb_Sn_Sn.uf3 - pair_style 3b 2 1 1 Sn_Nb_Nb.uf3 - pair_style 3b 2 1 2 Sn_Nb_Sn.uf3 - pair_style 3b 2 2 2 Sn_Sn_Sn.uf3 + pair_coeff * * NbSn.uf3 Nb Sn Description """"""""""" @@ -70,16 +59,13 @@ interaction parameters and :math:`N`, :math:`N_l`, :math:`N_m`, and :math:`N_n` denote the number of basis functions per spline or tensor spline dimension. -The UF3 LAMMPS potential files are provided using multiple pair_coeff -commands. A single UF3 LAMMPS potential file contains information about -one particular interaction only. +With *uf3* style only a single pair_coeff command is used to indicate the +UF3 LAMMPS potential file containing all the two- and three-body interactions +followed by N additional arguments specifying the mapping of UF3 elements to +LAMMPS atom types, where N is the number of LAMMPS atom types: -.. note:: - - Unlike other MANYBODY and ML potentials in LAMMPS, the atom type for - which the specified potential file should be used for is not - determined from the potential file, but is rather determined from the - user provided atom type numbers after pair_coeff. +* UF3 LAMMPS potential file +* N elements names = mapping of UF3 elements to atom types As an example, if a LAMMPS simulation contains 2 atom types (elements 'A' and 'B'), the pair_coeff command will be: @@ -87,64 +73,37 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements .. code-block:: LAMMPS pair_style uf3 3 - pair_coeff 1 1 A_A.uf3 - pair_coeff 1 2 A_B.uf3 - pair_coeff 2 2 B_B.uf3 - pair_coeff 3b 1 1 1 A_A_A.uf3 - pair_coeff 3b 1 1 2 A_A_B.uf3 - pair_coeff 3b 1 2 2 A_B_B.uf3 - pair_coeff 3b 2 1 1 B_A_A.uf3 - pair_coeff 3b 2 1 2 B_A_B.uf3 - pair_coeff 3b 2 2 2 B_B_B.uf3 + pair_coeff * * AB.uf3 A B + +The AB.uf3 file should conatin all two-body (A-A, A-B, B-B) and three-body +(A-A-A, A-A-B, A-B-B, B-A-A, B-A-B, B-B-B). If a value of "2" is specified in the :code:`pair_style uf3` command, -only the two-body potential files are needed. For 3-body interaction the +only the two-body potentials are needed. For 3-body interaction the first atom type is the central atom. We recommend using the :code:`generate_uf3_lammps_pots.py` script (found `here -`_) for -generating the UF3 LAMMPS potential files from the UF3 JSON potentials. - -LAMMPS wild-card character "*" can also be used to specify a single UF3 -LAMMPS potential file for multiple interaction. For example- - -.. code-block:: LAMMPS - - pair_style uf3 3 - pair_coeff * * A_A - pair_coeff 3b 1 * * A_A_A - pair_coeff 3b 2 * * B_B_B - -The file A_A will be used for 2-body interaction between atom types 1-1, -1-2 and 2-2; file A_A_A will be used 3-body interaction for atom types -1-1-1, 1-1-2, 1-2-2; and so on. Note, using a single interaction file -for all types of interactions is **not** the recommended way of using -:code:`pair_style uf3` and will often lead to **incorrect results**. +`_) for +generating the UF3 LAMMPS potential file from the UF3 JSON potentials. ---------- -UF3 LAMMPS potential files in the *potentials* directory of the LAMMPS -distribution have a ".uf3" suffix. All UF3 LAMMPS potential files should -start with :code:`#UF3 POT` and end with :code:`#` characters. Following -shows the format of a generic 2-body UF3 LAMMPS potential file- +UF3 LAMMPS potential file in the *potentials* directory of the LAMMPS +distribution have a ".uf3" suffix. The interaction block in UF3 LAMMPS potential +file should start with :code:`#UF3 POT` and end with :code:`#` characters. +Following shows the format of a generic 2-body and 3-body potential block in +UF3 LAMMPS potential file- .. code-block:: LAMMPS #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE - 2B LEADING_TRIM TRAILING_TRIM + 2B ELEMENT1 ELEMENT2 LEADING_TRIM TRAILING_TRIM Rij_CUTOFF NUM_OF_KNOTS BSPLINE_KNOTS NUM_OF_COEFF COEFF # - -The second line indicates whether the potential file contains data for 2-body (:code:`2B`) or 3-body (:code:`3B`) interaction. This is followed by :code:`LEADING_TRIM` and :code:`TRAILING_TRIM` number on the same line. The current implementation is only tested for :code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`. If other values are used LAMMPS is terminated after issuing an error message. The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described by the potential file. :code:`NUM_OF_KNOTS` is the number of knots (or the length of the knot vector) present on the very next line. The :code:`BSPLINE_KNOTS` line should contain all the knots in ascending order. :code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line. All the numbers in the BSPLINE_KNOTS and COEFF line should be space-separated. - -The format of a generic 3-body UF3 LAMMPS potential file is as follow- - -.. code-block:: LAMMPS - #UF3 POT UNITS: units DATE: POT_GEN_DATE AUTHOR: AUTHOR_NAME CITATION: CITE - 3B LEADING_TRIM TRAILING_TRIM + 3B ELEMENT1 ELEMENT2 ELEMENT3 LEADING_TRIM TRAILING_TRIM Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ BSPLINE_KNOTS_FOR_JK BSPLINE_KNOTS_FOR_IK @@ -164,10 +123,22 @@ The format of a generic 3-body UF3 LAMMPS potential file is as follow- . # -Similar to the 2-body potential file, the third line sets the cutoffs -and length of the knots. The cutoff distance between atom-type I and J -is :code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and -between J and K is :code:`Rjk_CUTOFF`. +The second line indicates whether the block contains data for 2-body +(:code:`2B`) or 3-body (:code:`3B`) interaction. This is followed by element +combination interaction, :code:`LEADING_TRIM` and :code:`TRAILING_TRIM` +number on the same line. The current implementation is only tested for +:code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`. +If other values are used LAMMPS is terminated after issuing an error message. +The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described +by the potential block. :code:`NUM_OF_KNOTS` is the number of knots +(or the length of the knot vector) present on the very next line. The +:code:`BSPLINE_KNOTS` line should contain all the knots in ascending order. +:code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line. +All the numbers in the BSPLINE_KNOTS and COEFF line should be space-separated. +Similar to the 2-body potential block, the third line sets the cutoffs and +length of the knots. The cutoff distance between atom-type I and J is +:code:`Rij_CUTOFF`, atom-type I and K is :code:`Rik_CUTOFF` and between +J and K is :code:`Rjk_CUTOFF`. .. note:: @@ -204,7 +175,7 @@ This pair style does not support the :doc:`pair_modify ` shift, table, and tail options. This pair style does not write its information to :doc:`binary restart -files `, since it is stored in potential files. +files `, since it is stored in potential file. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the @@ -219,7 +190,7 @@ if LAMMPS was built with that package. See the :doc:`Build package This pair style requires the :doc:`newton ` setting to be "on". -The UF3 LAMMPS potential files provided with LAMMPS (see the potentials +The UF3 LAMMPS potential file provided with LAMMPS (see the potentials directory) are parameterized for metal :doc:`units `. The single() function of 'uf3' pair style only return the 2-body From e84540c626c88c4eb1a4edfd2f02da15d4084828 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Wed, 17 Apr 2024 14:35:00 -0400 Subject: [PATCH 063/258] fix/mol/swap: direct type label support --- doc/src/fix_mol_swap.rst | 6 ++++-- src/MC/fix_mol_swap.cpp | 12 ++++++++---- 2 files changed, 12 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_mol_swap.rst b/doc/src/fix_mol_swap.rst index b344b9c0e6..127c0876ff 100644 --- a/doc/src/fix_mol_swap.rst +++ b/doc/src/fix_mol_swap.rst @@ -14,7 +14,7 @@ Syntax * atom/swap = style name of this fix command * N = invoke this fix every N steps * X = number of swaps to attempt every N steps -* itype,jtype = two atom types to swap with each other +* itype,jtype = two atom types (1-Ntypes or type label) to swap with each other * seed = random # seed (positive integer) * T = scaling temperature of the MC swaps (temperature units) * zero or more keyword/value pairs may be appended to args @@ -32,7 +32,9 @@ Examples .. code-block:: LAMMPS fix 2 all mol/swap 100 1 2 3 29494 300.0 ke no - fix mySwap fluid mol/swap 500 10 1 2 482798 1.0 + + labelmap atom 1 A 2 B + fix mySwap fluid mol/swap 500 10 A B 482798 1.0 Description """"""""""" diff --git a/src/MC/fix_mol_swap.cpp b/src/MC/fix_mol_swap.cpp index f496d4a9c5..666d1dd36b 100644 --- a/src/MC/fix_mol_swap.cpp +++ b/src/MC/fix_mol_swap.cpp @@ -56,10 +56,14 @@ FixMolSwap::FixMolSwap(LAMMPS *lmp, int narg, char **arg) : // parse args - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - ncycles = utils::inumeric(FLERR,arg[4],false,lmp); - itype = utils::inumeric(FLERR,arg[5],false,lmp); - jtype = utils::inumeric(FLERR,arg[6],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + ncycles = utils::inumeric(FLERR, arg[4], false, lmp); + char *typestr = utils::expand_type(FLERR, arg[5], Atom::ATOM, lmp); + itype = utils::inumeric(FLERR, typestr?typestr:arg[5], false, lmp); + delete[] typestr; + typestr = utils::expand_type(FLERR, arg[6], Atom::ATOM, lmp); + jtype = utils::inumeric(FLERR, typestr?typestr:arg[6], false, lmp); + delete[] typestr; seed = utils::inumeric(FLERR,arg[7],false,lmp); double temperature = utils::numeric(FLERR,arg[8],false,lmp); From 3310180a9ff8481c4bef2b990e5030f552f77026 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Wed, 17 Apr 2024 16:45:05 -0400 Subject: [PATCH 064/258] Fixed trailing whitespaces --- doc/src/pair_uf3.rst | 4 +- src/KOKKOS/pair_uf3_kokkos.cpp | 14 ++--- src/ML-UF3/pair_uf3.cpp | 98 ++++++++++++++++---------------- src/ML-UF3/pair_uf3.h | 2 +- src/ML-UF3/uf3_pair_bspline.cpp | 2 +- src/ML-UF3/uf3_pair_bspline.h | 2 +- src/ML-UF3/uf3_triplet_bspline.h | 2 +- 7 files changed, 62 insertions(+), 62 deletions(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index dfebf4babd..d89fdb21bf 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -74,7 +74,7 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements pair_style uf3 3 pair_coeff * * AB.uf3 A B - + The AB.uf3 file should conatin all two-body (A-A, A-B, B-B) and three-body (A-A-A, A-A-B, A-B-B, B-A-A, B-A-B, B-B-B). @@ -130,7 +130,7 @@ number on the same line. The current implementation is only tested for :code:`LEADING_TRIM=0` and :code:`TRAILING_TRIM=3`. If other values are used LAMMPS is terminated after issuing an error message. The :code:`Rij_CUTOFF` sets the 2-body cutoff for the interaction described -by the potential block. :code:`NUM_OF_KNOTS` is the number of knots +by the potential block. :code:`NUM_OF_KNOTS` is the number of knots (or the length of the knot vector) present on the very next line. The :code:`BSPLINE_KNOTS` line should contain all the knots in ascending order. :code:`NUM_OF_COEFF` is the number of coefficients in the :code:`COEFF` line. diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 5e0882d90b..d24ba44d9f 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -419,22 +419,22 @@ template void PairUF3Kokkos::create_3b_coefficien for (int j = 1; j < num_of_elements + 1; j++)//n3b_knot_matrix[i].size(); j++) for (int k = 1; k < num_of_elements + 1; k++){//n3b_knot_matrix[i][j].size(); k++) { for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++)//n3b_knot_matrix[i][j][k][0].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = + d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = n3b_knots_array[map_3b[i][j][k]][0][m];//n3b_knot_matrix[i][j][k][0][m]; for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++)//n3b_knot_matrix[i][j][k][1].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = + d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = n3b_knots_array[map_3b[i][j][k]][1][m];//n3b_knot_matrix[i][j][k][1][m]; for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++)//n3b_knot_matrix[i][j][k][2].size(); m++) - d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = + d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = n3b_knots_array[map_3b[i][j][k]][2][m];//n3b_knot_matrix[i][j][k][2][m]; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3];//get_knot_spacing_3b_ij(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3];//get_knot_spacing_3b_ik(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; - d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3];//get_knot_spacing_3b_jk(i,j,k); //uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; } @@ -456,7 +456,7 @@ template void PairUF3Kokkos::create_3b_coefficien 1 / (n3b_knots_array[map_3b[i][j][k]][1][5] - n3b_knots_array[map_3b[i][j][k]][1][4]); //(n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) = - 1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]); + 1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]); //(n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); } } diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 8e853ab35b..6252f30d40 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -59,7 +59,7 @@ PairUF3::PairUF3(LAMMPS *lmp) : { uf3_impl = new UF3Impl; single_enable = 1; // 1 if single() routine exists - one_coeff = 1; // 1 if allows only one coeff * * call + one_coeff = 1; // 1 if allows only one coeff * * call restartinfo = 0; // 1 if pair style writes restart info maxshort = 10; neighshort = nullptr; @@ -190,7 +190,7 @@ void PairUF3::communicate() (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); MPI_Bcast(&n2b_coeff_array_size[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - + MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); @@ -214,7 +214,7 @@ void PairUF3::communicate() if (comm->me != 0) { memory->destroy(n2b_knots_array); memory->destroy(n2b_coeff_array); - + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, "pair:n2b_knots_array"); memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, @@ -225,12 +225,12 @@ void PairUF3::communicate() memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, "pair:n3b_knots_array"); - + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); } } - + MPI_Bcast(&knot_spacing_type_2b[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); @@ -356,7 +356,7 @@ void PairUF3::allocate() } } memory->create(neighshort, maxshort, "pair:neighshort"); - + } } @@ -372,7 +372,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) const int num_of_elements = atom->ntypes; - //if (true) { + //if (true) { FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) error->all(FLERR, @@ -412,7 +412,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Expected 6 words on line {} of {} file " "but found {} word/s", line_counter, potf_name, fp2nd_line.count()); - + //get the elements std::string element1 = fp2nd_line.next_string(); std::string element2 = fp2nd_line.next_string(); @@ -430,7 +430,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) break; } } - + if ((itype != 0) && (jtype != 0)) { //Trailing and leading trim check int leading_trim = fp2nd_line.next_int(); @@ -457,7 +457,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //cut is used in init_one which is called by pair.cpp at line 267 //where the return of init_one is squared cut[itype][jtype] = fp3rd_line.next_double(); //MPI_Bcast - cut[jtype][itype] = cut[itype][jtype]; + cut[jtype][itype] = cut[itype][jtype]; int num_knots_2b = fp3rd_line.next_int(); n2b_knots_array_size[itype][jtype] = num_knots_2b; //MPI_Bcast @@ -472,7 +472,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(1); line_counter++; ValueTokenizer fp5th_line(temp_line); - + int num_coeff_2b = fp5th_line.next_int(); n2b_coeff_array_size[itype][jtype] = num_coeff_2b; //MPI_Bcast n2b_coeff_array_size[jtype][itype] = num_coeff_2b; //MPI_Bcast @@ -485,7 +485,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Expected 7 words on line {} of {} file" "but found {} word/s", line_counter, potf_name, fp2nd_line.count()); - + if (nbody_on_file == "3B") { //get the elements std::string element1 = fp2nd_line.next_string(); @@ -512,7 +512,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) break; } } - + if ((itype != 0) && (jtype != 0) && (ktype!=0)) { //Trailing and leading trim check int leading_trim = fp2nd_line.next_int(); @@ -530,33 +530,33 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(6); line_counter++; ValueTokenizer fp3rd_line(temp_line); - + if (fp3rd_line.count() != 6) error->all(FLERR, "UF3: Expected only 6 numbers on 3rd line => " "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK " "NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ Found {} number/s", fp3rd_line.count()); - + double cut3b_rjk = fp3rd_line.next_double(); double cut3b_rij = fp3rd_line.next_double(); double cut3b_rik = fp3rd_line.next_double(); - + if (cut3b_rij != cut3b_rik) error->all(FLERR, "UF3: rij!=rik for {}-{}-{}. " "Current implementation only works for rij=rik", element1, element2, element3); - + if (2 * cut3b_rik != cut3b_rjk) error->all(FLERR, "UF3: 2rij=2rik!=rik for {}-{}-{}. " "Current implementation only works for 2rij=2rik!=rik", element1, element2, element3); - cut_3b_list[itype][jtype] = + cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); //MPI_Bcast - cut_3b_list[itype][ktype] = + cut_3b_list[itype][ktype] = std::max(cut_3b_list[itype][ktype], cut3b_rik); //MPI_Bcast cut_3b[itype][jtype][ktype] = cut3b_rij; //MPI_Bcast @@ -569,7 +569,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_knots_array_size[map_3b[itype][jtype][ktype]][0] = num_knots_3b_jk; //MPI_Bcast n3b_knots_array_size[map_3b[itype][jtype][ktype]][1] = num_knots_3b_ik; n3b_knots_array_size[map_3b[itype][jtype][ktype]][2] = num_knots_3b_ij; - + n3b_knots_array_size[map_3b[itype][ktype][jtype]][0] = num_knots_3b_jk; //MPI_Bcast n3b_knots_array_size[map_3b[itype][ktype][jtype]][1] = num_knots_3b_ij; n3b_knots_array_size[map_3b[itype][ktype][jtype]][2] = num_knots_3b_ik; @@ -577,7 +577,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_jk); max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ik); max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ij); //MPI_Bcast - + //skip next 3 line txtfilereader.skip_line(); line_counter++; @@ -597,7 +597,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "SHAPE_OF_COEFF_MATRIX[I][J][K] " "found {} numbers", fp7th_line.count()); - + int coeff_matrix_dim1 = fp7th_line.next_int(); int coeff_matrix_dim2 = fp7th_line.next_int(); int coeff_matrix_dim3 = fp7th_line.next_int(); @@ -609,7 +609,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_coeff_array_size[map_3b[itype][ktype][jtype]][0] = coeff_matrix_dim2; n3b_coeff_array_size[map_3b[itype][ktype][jtype]][1] = coeff_matrix_dim1; n3b_coeff_array_size[map_3b[itype][ktype][jtype]][2] = coeff_matrix_dim3; - + max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim1); max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim2); max_num_coeff_3b = std::max(max_num_coeff_3b,coeff_matrix_dim3); @@ -656,14 +656,14 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (max_num_knots_3b > 0) memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, "pair:n3b_knots_array"); - + else error->all(FLERR, "UF3: Error reading the size of 3B knot vector\n" "Possibly no 3B UF3 potential block detected in {} file", potf_name); - - if (max_num_coeff_3b > 0) + + if (max_num_coeff_3b > 0) memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); else @@ -673,7 +673,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) potf_name); } - //Go back to the begning of the file + //Go back to the begning of the file txtfilereader.rewind(); //Go through the file again and fill knot and coeff arrays @@ -720,7 +720,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //skip the next two tokens fp2nd_line.skip(2); - + //uk or nk? std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { @@ -738,7 +738,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if ((itype != 0) && (jtype != 0)) { //skip line containing info of cutoff and knot vect size txtfilereader.skip_line(); - + int num_knots_2b = n2b_knots_array_size[itype][jtype]; temp_line = txtfilereader.next_line(num_knots_2b); @@ -748,7 +748,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Error readig the 2B potential block for {}-{}\n" "Expecter {} numbers on 4th line of the block but found {} " "numbers", num_knots_2b,fp4th_line.count()); - + for (int k = 0; k < num_knots_2b; k++) { n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); //MPI_Bcast n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; @@ -810,7 +810,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) break; } } - + //skip the next two tokens fp2nd_line.skip(2); @@ -828,10 +828,10 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "Found {} on the 2nd line of {}-{}-{} interaction block", knot_type, element1, element2, element3); - if ((itype != 0) && (jtype != 0) && (ktype!=0)) { + if ((itype != 0) && (jtype != 0) && (ktype!=0)) { //skip line containing info of cutoffs and knot vector sizes txtfilereader.skip_line(); - + int num_knots_3b_jk = n3b_knots_array_size[map_3b[itype][jtype][ktype]][0]; int num_knots_3b_ik = n3b_knots_array_size[map_3b[itype][jtype][ktype]][1]; int num_knots_3b_ij = n3b_knots_array_size[map_3b[itype][jtype][ktype]][2]; @@ -904,21 +904,21 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) int coeff_matrix_dim2 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1]; int coeff_matrix_dim3 = n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2]; - if (num_knots_3b_jk != coeff_matrix_dim3 + 3 + 1) + if (num_knots_3b_jk != coeff_matrix_dim3 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_JK) and coeff (coeff_matrix_dim3) data " "nknots!=ncoeffs + 3 + 1", element1, element2, element3); - if (num_knots_3b_ik != coeff_matrix_dim2 + 3 + 1) + if (num_knots_3b_ik != coeff_matrix_dim2 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_IK) and coeff (coeff_matrix_dim2) data " "nknots!=ncoeffs + 3 + 1", element1, element2, element3); - - if (num_knots_3b_ij != coeff_matrix_dim1 + 3 + 1) + + if (num_knots_3b_ij != coeff_matrix_dim1 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_IJ) and coeff (coeff_matrix_dim1) data " @@ -994,11 +994,11 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_type_2b[i][j] = knot_spacing_type_2b[i_mapped_to][j_mapped_to]; for (int knot_no = 0; knot_no < max_num_knots_2b; knot_no++) - n2b_knots_array[i][j][knot_no] = + n2b_knots_array[i][j][knot_no] = n2b_knots_array[i_mapped_to][j_mapped_to][knot_no]; for (int coeff_no = 0; coeff_no < max_num_coeff_2b; coeff_no++) - n2b_coeff_array[i][j][coeff_no] = + n2b_coeff_array[i][j][coeff_no] = n2b_coeff_array[i_mapped_to][j_mapped_to][coeff_no]; setflag[i][j] = 1; @@ -1013,7 +1013,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int k = 1; k < num_of_elements + 1; k++) { if (setflag_3b[i][j][k] != 1) { //i-j-k interaction not set - + //maybe i-j-k is mapped to some other atom type interaction? int i_mapped_to = map[i]+1; //+1 as map starts from 0 int j_mapped_to = map[j]+1; //+1 as map starts from 0 @@ -1032,7 +1032,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "{} file", i, j, k, i_mapped_to, j_mapped_to, k_mapped_to, i_mapped_to, j_mapped_to, k_mapped_to, potf_name); - + cut_3b_list[i][j] = std::max(cut_3b_list[i_mapped_to][j_mapped_to], cut_3b_list[i][j]); @@ -1054,15 +1054,15 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_coeff_array_size[key][1] = n3b_coeff_array_size[mapped_to_key][1]; n3b_coeff_array_size[key][2] = n3b_coeff_array_size[mapped_to_key][2]; - min_cut_3b[i][j][k][0] = + min_cut_3b[i][j][k][0] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0];//n3b_knots_array[key][0][0]; - - min_cut_3b[i][j][k][1] = + + min_cut_3b[i][j][k][1] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1];//n3b_knots_array[key][1][0]; - - min_cut_3b[i][j][k][2] = + + min_cut_3b[i][j][k][2] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2];//n3b_knots_array[key][2][0]; - + for (int knot_no = 0; knot_no < n3b_knots_array_size[key][0]; knot_no++) n3b_knots_array[key][0][knot_no] = n3b_knots_array[mapped_to_key][0][knot_no]; @@ -1075,7 +1075,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int coeff1 = 0; coeff1 < n3b_coeff_array_size[key][0]; coeff1++) for (int coeff2 = 0; coeff2 < n3b_coeff_array_size[key][1]; coeff2++) for (int coeff3 = 0; coeff3 < n3b_coeff_array_size[key][2]; coeff3++) - n3b_coeff_array[key][coeff1][coeff2][coeff3] = + n3b_coeff_array[key][coeff1][coeff2][coeff3] = n3b_coeff_array[mapped_to_key][coeff1][coeff2][coeff3]; setflag_3b[i][j][k] = 1; } @@ -2058,7 +2058,7 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_knots_array_size bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_coeff_array_size - + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b * sizeof(double); //n2b_knots_array diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 4c70ab7efe..3bb0fe0381 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -75,7 +75,7 @@ class PairUF3 : public Pair { /*void uf3_read_2b_pot_block(int itype, int jtype, std::string iele, std::string jele, TextFileReader &txtfilereader); - + void uf3_read_3b_pot_block(int itype, int jtype, int ktype, std::string iele, std::string jele, std::string kele, diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp index 1e8e2eeffa..92068d117d 100644 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ b/src/ML-UF3/uf3_pair_bspline.cpp @@ -87,7 +87,7 @@ uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, const int uknot_spacing_type) { lmp = ulmp; - + knot_vect = std::vector (uknot_array, uknot_array + uknot_array_size); coeff_vect = std::vector (ucoeff_array, ucoeff_array + ucoeff_array_size); diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h index e471f02ac4..3f4fe696ef 100644 --- a/src/ML-UF3/uf3_pair_bspline.h +++ b/src/ML-UF3/uf3_pair_bspline.h @@ -41,7 +41,7 @@ class uf3_pair_bspline { uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, const std::vector &ucoeff_vect, const int &uknot_spacing_type); - + uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, const int uknot_array_size, const double* ucoeff_array, diff --git a/src/ML-UF3/uf3_triplet_bspline.h b/src/ML-UF3/uf3_triplet_bspline.h index e627a61f9e..11fb575570 100644 --- a/src/ML-UF3/uf3_triplet_bspline.h +++ b/src/ML-UF3/uf3_triplet_bspline.h @@ -47,7 +47,7 @@ class uf3_triplet_bspline { uf3_triplet_bspline(LAMMPS *ulmp, const std::vector> &uknot_matrix, const std::vector>> &ucoeff_matrix, const int &uknot_spacing_type); - + uf3_triplet_bspline(LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, double ***ucoeff_array, const int *ucoeff_array_size, const int &uknot_spacing_type); From b3e03d5188ded4751d6ae0c58c6e1de90ef21e51 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Wed, 17 Apr 2024 18:56:28 -0400 Subject: [PATCH 065/258] refactor expand_types to return int --- src/MC/fix_mol_swap.cpp | 8 ++------ src/create_atoms.cpp | 8 ++------ src/fix_deposit.cpp | 4 +--- src/utils.cpp | 14 ++++++++++++++ src/utils.h | 6 ++++++ 5 files changed, 25 insertions(+), 15 deletions(-) diff --git a/src/MC/fix_mol_swap.cpp b/src/MC/fix_mol_swap.cpp index 666d1dd36b..de408df204 100644 --- a/src/MC/fix_mol_swap.cpp +++ b/src/MC/fix_mol_swap.cpp @@ -58,12 +58,8 @@ FixMolSwap::FixMolSwap(LAMMPS *lmp, int narg, char **arg) : nevery = utils::inumeric(FLERR, arg[3], false, lmp); ncycles = utils::inumeric(FLERR, arg[4], false, lmp); - char *typestr = utils::expand_type(FLERR, arg[5], Atom::ATOM, lmp); - itype = utils::inumeric(FLERR, typestr?typestr:arg[5], false, lmp); - delete[] typestr; - typestr = utils::expand_type(FLERR, arg[6], Atom::ATOM, lmp); - jtype = utils::inumeric(FLERR, typestr?typestr:arg[6], false, lmp); - delete[] typestr; + itype = utils::expand_type_int(FLERR, arg[5], Atom::ATOM, lmp); + jtype = utils::expand_type_int(FLERR, arg[6], Atom::ATOM, lmp); seed = utils::inumeric(FLERR,arg[7],false,lmp); double temperature = utils::numeric(FLERR,arg[8],false,lmp); diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index ec9d8078a2..be649dae2a 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -89,9 +89,7 @@ void CreateAtoms::command(int narg, char **arg) // parse arguments if (narg < 2) utils::missing_cmd_args(FLERR, "create_atoms", error); - char *typestr = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp); - ntype = utils::inumeric(FLERR, typestr?typestr:arg[0], false, lmp); - delete[] typestr; + ntype = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); const char *meshfile; int iarg; @@ -165,9 +163,7 @@ void CreateAtoms::command(int narg, char **arg) if (strcmp(arg[iarg], "basis") == 0) { if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms basis", error); int ibasis = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); - char *typestr = utils::expand_type(FLERR, arg[iarg + 2], Atom::ATOM, lmp); - int itype = utils::inumeric(FLERR, typestr?typestr:arg[iarg + 2], false, lmp); - delete[] typestr; + int itype = utils::expand_type_int(FLERR, arg[iarg + 2], Atom::ATOM, lmp); if (ibasis <= 0 || ibasis > nbasis || itype <= 0 || itype > atom->ntypes) error->all(FLERR, "Out of range basis setting '{} {}' in create_atoms command", ibasis, itype); diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp index 97e76c6ccc..300a30d832 100644 --- a/src/fix_deposit.cpp +++ b/src/fix_deposit.cpp @@ -60,9 +60,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : // required args ninsert = utils::inumeric(FLERR, arg[3], false, lmp); - char *typestr = utils::expand_type(FLERR, arg[4], Atom::ATOM, lmp); - ntype = utils::inumeric(FLERR, typestr?typestr:arg[4], false, lmp); - delete[] typestr; + ntype = utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); nfreq = utils::inumeric(FLERR, arg[5], false, lmp); seed = utils::inumeric(FLERR, arg[6], false, lmp); diff --git a/src/utils.cpp b/src/utils.cpp index 8aa33e14e6..b604f730a0 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -915,6 +915,20 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int return nullptr; } +/* ------------------------------------------------------------------------- + Expand type string to integer-valued numeric type from labelmap. + Not guaranteed to return a valid type. + For example, type <= 0 or type > Ntypes is checked in calling routine. +------------------------------------------------------------------------- */ + +int utils::expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp) +{ + char *typestr = expand_type(file, line, str, mode, lmp); + int out = inumeric(FLERR, typestr?typestr:str, false, lmp); + delete[] typestr; + return out; +} + /* ---------------------------------------------------------------------- Check grid reference for valid Compute or Fix which produces per-grid data errstr = name of calling command used if error is generated diff --git a/src/utils.h b/src/utils.h index 335016831d..383927ad34 100644 --- a/src/utils.h +++ b/src/utils.h @@ -379,6 +379,12 @@ namespace utils { char *expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp); + /*! Expand type label string into its equivalent integer-valued numeric type + * + * This function has the same arguments as expand_type() but returns an integer value */ + + int expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp); + /*! Check grid reference for valid Compute or Fix which produces per-grid data * * This function checks if a command argument in the input script From eec037ac5e65760bd8e435ba5c8383f2a169f0a4 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 18 Apr 2024 13:41:51 -0400 Subject: [PATCH 066/258] make use of refactored expand_type elsewhere --- src/set.cpp | 50 ++++++++++++++++---------------------------------- 1 file changed, 16 insertions(+), 34 deletions(-) diff --git a/src/set.cpp b/src/set.cpp index cee769a573..ab9b879849 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -90,22 +90,16 @@ void Set::command(int narg, char **arg) if (strcmp(arg[iarg],"type") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set type", error); - if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); - else { - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - } + if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1], 1); + else ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); set(TYPE); iarg += 2; } else if (strcmp(arg[iarg],"type/fraction") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/fraction", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); - ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); + newtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); + fraction = utils::numeric(FLERR, arg[iarg+2], false, lmp); + ivalue = utils::inumeric(FLERR, arg[iarg+3], false, lmp); if (newtype <= 0 || newtype > atom->ntypes) error->all(FLERR,"Invalid type value {} in set type/fraction command", newtype); if (fraction < 0.0 || fraction > 1.0) @@ -117,11 +111,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"type/ratio") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/ratio", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); - ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); + newtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); + fraction = utils::numeric(FLERR, arg[iarg+2], false, lmp); + ivalue = utils::inumeric(FLERR, arg[iarg+3], false, lmp); if (newtype <= 0 || newtype > atom->ntypes) error->all(FLERR,"Invalid type value {} in set type/ratio command", newtype); if (fraction < 0.0 || fraction > 1.0) @@ -133,11 +125,9 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"type/subset") == 0) { if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/subset", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ATOM,lmp); - newtype = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; - nsubset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp); - ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); + newtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); + nsubset = utils::bnumeric(FLERR, arg[iarg+2], false, lmp); + ivalue = utils::inumeric(FLERR, arg[iarg+3], false, lmp); if (newtype <= 0 || newtype > atom->ntypes) error->all(FLERR,"Invalid type value {} in set type/subset command", newtype); if (nsubset < 0) @@ -485,9 +475,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"bond") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set bond", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::BOND,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::BOND, lmp); if (atom->avec->bonds_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nbondtypes) @@ -497,9 +485,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"angle") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set angle", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::ANGLE,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ANGLE, lmp); if (atom->avec->angles_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nangletypes) @@ -509,9 +495,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"dihedral") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dihedral", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::DIHEDRAL,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::DIHEDRAL, lmp); if (atom->avec->dihedrals_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->ndihedraltypes) @@ -521,9 +505,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"improper") == 0) { if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set improper", error); - char *typestr = utils::expand_type(FLERR,arg[iarg+1],Atom::IMPROPER,lmp); - ivalue = utils::inumeric(FLERR,typestr?typestr:arg[iarg+1],false,lmp); - delete[] typestr; + ivalue = utils::expand_type_int(FLERR, arg[iarg+1], Atom::IMPROPER, lmp); if (atom->avec->impropers_allow == 0) error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nimpropertypes) @@ -758,7 +740,7 @@ void Set::selection(int n) else select[i] = 0; } else if (style == TYPE_SELECT) { - if (char *typestr = utils::expand_type(FLERR,id,Atom::ATOM,lmp)) { + if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) { // is this mem leak? delete[] id; id = typestr; } From 1815a00fd05f980d3033b53b5ef58b40447acd0b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 18 Apr 2024 14:12:23 -0400 Subject: [PATCH 067/258] cleanup --- src/set.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/set.cpp b/src/set.cpp index ab9b879849..5f06f18a42 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -740,7 +740,7 @@ void Set::selection(int n) else select[i] = 0; } else if (style == TYPE_SELECT) { - if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) { // is this mem leak? + if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) { delete[] id; id = typestr; } From 267e75133aea949656400694b36df9d8232197e0 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 18 Apr 2024 14:30:27 -0400 Subject: [PATCH 068/258] generalize passthrough args --- src/utils.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils.cpp b/src/utils.cpp index b604f730a0..55b029fc0d 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -924,7 +924,7 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int int utils::expand_type_int(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp) { char *typestr = expand_type(file, line, str, mode, lmp); - int out = inumeric(FLERR, typestr?typestr:str, false, lmp); + int out = inumeric(file, line, typestr?typestr:str, false, lmp); delete[] typestr; return out; } From cf6522eebb834a003a9c7f68642b9bf78a417ba4 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 18 Apr 2024 14:32:23 -0400 Subject: [PATCH 069/258] type label support for atom/swap --- doc/src/fix_atom_swap.rst | 2 +- src/MC/fix_atom_swap.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst index aa8127561c..8810ae9cf9 100644 --- a/doc/src/fix_atom_swap.rst +++ b/doc/src/fix_atom_swap.rst @@ -21,7 +21,7 @@ Syntax .. parsed-literal:: - *types* values = two or more atom types + *types* values = two or more atom types (1-Ntypes or type label) *mu* values = chemical potential of swap types (energy units) *ke* value = *no* or *yes* *no* = no conservation of kinetic energy after atom swaps diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 6fe0ac98b7..8807de18ad 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -171,7 +171,7 @@ void FixAtomSwap::options(int narg, char **arg) while (iarg < narg) { if (isalpha(arg[iarg][0])) break; if (nswaptypes >= atom->ntypes) error->all(FLERR, "Illegal fix atom/swap command"); - type_list[nswaptypes] = utils::numeric(FLERR, arg[iarg], false, lmp); + type_list[nswaptypes] = utils::expand_type_int(FLERR, arg[iarg], Atom::ATOM, lmp); nswaptypes++; iarg++; } From 44ec2097960ec69c4062c36706d65d05354622d2 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 22 Apr 2024 00:29:23 -0400 Subject: [PATCH 070/258] direct type label for group --- doc/src/group.rst | 13 ++++++++----- src/group.cpp | 48 ++++++++++++++++++++++++++++++----------------- 2 files changed, 39 insertions(+), 22 deletions(-) diff --git a/doc/src/group.rst b/doc/src/group.rst index fb1e0fb157..41510589a3 100644 --- a/doc/src/group.rst +++ b/doc/src/group.rst @@ -20,13 +20,13 @@ Syntax *empty* = no args *region* args = region-ID *type* or *id* or *molecule* - args = list of one or more atom types, atom IDs, or molecule IDs - any entry in list can be a sequence formatted as A:B or A:B:C where + args = list of one or more atom types (1-Ntypes or type label), atom IDs, or molecule IDs + any numeric entry in list can be a sequence formatted as A:B or A:B:C where A = starting index, B = ending index, C = increment between indices, 1 if not specified args = logical value logical = "<" or "<=" or ">" or ">=" or "==" or "!=" - value = an atom type or atom ID or molecule ID (depending on *style*\ ) + value = an atom type (1-Ntypes or type label) or atom ID or molecule ID (depending on *style*\ ) args = logical value1 value2 logical = "<>" value1,value2 = atom types or atom IDs or molecule IDs (depending on *style*\ ) @@ -52,6 +52,8 @@ Examples group edge region regstrip group water type 3 4 + group water type OW HT + group sub type != C H O N group sub id 10 25 50 group sub id 10 25 50 500:1000 group sub id 100:10000:10 @@ -119,7 +121,7 @@ three styles can use arguments specified in one of two formats. The first format is a list of values (types or IDs). For example, the second command in the examples above puts all atoms of type 3 or 4 into -the group named *water*\ . Each entry in the list can be a +the group named *water*\ . Each numeric entry in the list can be a colon-separated sequence ``A:B`` or ``A:B:C``, as in two of the examples above. A "sequence" generates a sequence of values (types or IDs), with an optional increment. The first example with ``500:1000`` has the @@ -135,7 +137,8 @@ except ``<>`` take a single argument. The third example above adds all atoms with IDs from 1 to 150 to the group named *sub*\ . The logical ``<>`` means "between" and takes 2 arguments. The fourth example above adds all atoms belonging to molecules with IDs from 50 to 250 (inclusive) to -the group named polyA. +the group named polyA. For the *type* style, type labels are converted into +numeric types before being evaluated. The *variable* style evaluates a variable to determine which atoms to add to the group. It must be an :doc:`atom-style variable ` diff --git a/src/group.cpp b/src/group.cpp index a586c33ed9..baf9f377ff 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -229,12 +229,16 @@ void Group::assign(int narg, char **arg) else error->all(FLERR,"Illegal group command"); tagint bound1,bound2; - bound1 = utils::tnumeric(FLERR,arg[3],false,lmp); + if (category == TYPE) + bound1 = (tagint) utils::expand_type_int(FLERR, arg[3], Atom::ATOM, lmp); + else bound1 = utils::tnumeric(FLERR, arg[3], false, lmp); bound2 = -1; if (condition == BETWEEN) { if (narg != 5) error->all(FLERR,"Illegal group command"); - bound2 = utils::tnumeric(FLERR,arg[4],false,lmp); + if (category == TYPE) + bound2 = (tagint) utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); + else bound2 = utils::tnumeric(FLERR, arg[4], false, lmp); } else if (narg != 4) error->all(FLERR,"Illegal group command"); int *attribute = nullptr; @@ -304,26 +308,34 @@ void Group::assign(int narg, char **arg) else if (category == MOLECULE) tattribute = atom->molecule; else if (category == ID) tattribute = atom->tag; + char *typestr = nullptr; tagint start,stop,delta; for (int iarg = 2; iarg < narg; iarg++) { delta = 1; - try { - ValueTokenizer values(arg[iarg],":"); - start = values.next_tagint(); - if (utils::strmatch(arg[iarg],"^-?\\d+$")) { - stop = start; - } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) { - stop = values.next_tagint(); - } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) { - stop = values.next_tagint(); - delta = values.next_tagint(); - } else throw TokenizerException("Syntax error",""); - } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what()); + if (category == TYPE) { + delete[] typestr; + typestr = utils::expand_type(FLERR, arg[iarg], Atom::ATOM, lmp); + if (typestr) stop = start = utils::tnumeric(FLERR, typestr, false, lmp); + } + if (typestr == nullptr) { + try { + ValueTokenizer values(arg[iarg],":"); + start = values.next_tagint(); + if (utils::strmatch(arg[iarg],"^-?\\d+$")) { + stop = start; + } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) { + stop = values.next_tagint(); + } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) { + stop = values.next_tagint(); + delta = values.next_tagint(); + } else throw TokenizerException("Syntax error",""); + } catch (TokenizerException &e) { + error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what()); + } + if (delta < 1) + error->all(FLERR,"Illegal range increment value"); } - if (delta < 1) - error->all(FLERR,"Illegal range increment value"); // add to group if attribute matches value or sequence @@ -337,6 +349,8 @@ void Group::assign(int narg, char **arg) (tattribute[i]-start) % delta == 0) mask[i] |= bit; } } + + delete[] typestr; } // style = variable From 21eeb231ae41e502e9328fbf95a0a4ea8d460aac Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 22 Apr 2024 15:27:53 -0400 Subject: [PATCH 071/258] remove bogus example --- doc/src/group.rst | 1 - 1 file changed, 1 deletion(-) diff --git a/doc/src/group.rst b/doc/src/group.rst index 41510589a3..15ab0c9dc8 100644 --- a/doc/src/group.rst +++ b/doc/src/group.rst @@ -53,7 +53,6 @@ Examples group edge region regstrip group water type 3 4 group water type OW HT - group sub type != C H O N group sub id 10 25 50 group sub id 10 25 50 500:1000 group sub id 100:10000:10 From b227663b3bfecc251fd472d51346605f7f0dee7b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 23 Apr 2024 10:13:50 -0400 Subject: [PATCH 072/258] restore numerical examples (duplicated in type label versions) --- doc/src/create_atoms.rst | 1 + doc/src/fix_deposit.rst | 1 + 2 files changed, 2 insertions(+) diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 8aedf62d82..1faef4f62a 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -81,6 +81,7 @@ Examples labelmap atom 1 C 2 Si create_atoms C region regsphere basis Si C + create_atoms 3 region regsphere basis 2 3 create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 create_atoms 3 single 0 0 5 create_atoms 1 box var v set x xpos set y ypos diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst index 02cb5caff8..8f88717a00 100644 --- a/doc/src/fix_deposit.rst +++ b/doc/src/fix_deposit.rst @@ -73,6 +73,7 @@ Examples fix 3 all deposit 1000 2 100 29494 region myblock local 1.0 1.0 1.0 units box fix 2 newatoms deposit 10000 1 500 12345 region disk near 2.0 vz -1.0 -0.8 + fix 4 sputter deposit 1000 2 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice fix 5 insert deposit 200 2 100 777 region disk gaussian 5.0 5.0 9.0 1.0 units box labelmap atom 1 Au From 6e45a71de3cb26b6232ffcea00368e47df410d66 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 23 Apr 2024 10:16:46 -0400 Subject: [PATCH 073/258] restore numerical types example (duplicated with type labels) --- doc/src/fix_mol_swap.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/fix_mol_swap.rst b/doc/src/fix_mol_swap.rst index 127c0876ff..6f1263be42 100644 --- a/doc/src/fix_mol_swap.rst +++ b/doc/src/fix_mol_swap.rst @@ -32,6 +32,7 @@ Examples .. code-block:: LAMMPS fix 2 all mol/swap 100 1 2 3 29494 300.0 ke no + fix mySwap fluid mol/swap 500 10 1 2 482798 1.0 labelmap atom 1 A 2 B fix mySwap fluid mol/swap 500 10 A B 482798 1.0 From bfd5e6bbc5ab4a1b559f6d3aa22e46c4ec66339d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Apr 2024 01:55:13 -0400 Subject: [PATCH 074/258] make pip install packages in virtual environment --- .github/workflows/unittest-macos.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index f9c2a838d6..0a9d31bd84 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -43,6 +43,8 @@ jobs: working-directory: build run: | ccache -z + python3 -m venv macosenv + source macosenv/bin/activate python3 -m pip install numpy python3 -m pip install pyyaml cmake -C ../cmake/presets/clang.cmake \ From e881bb307c9ea25acc7d473b60425d95d4fffd0a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 24 Apr 2024 02:45:36 -0400 Subject: [PATCH 075/258] downgrade macOS to version 13 --- .github/workflows/unittest-macos.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index 0a9d31bd84..b0bc4b2727 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -15,7 +15,7 @@ jobs: build: name: MacOS Unit Test if: ${{ github.repository == 'lammps/lammps' }} - runs-on: macos-latest + runs-on: macos-13 env: CCACHE_DIR: ${{ github.workspace }}/.ccache From dbca2b087dacc572c52f1e2ec48c40d763da362e Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 14:27:11 -0400 Subject: [PATCH 076/258] Made 'constants' variable public --- src/ML-UF3/uf3_bspline_basis2.h | 3 ++- src/ML-UF3/uf3_bspline_basis3.h | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/ML-UF3/uf3_bspline_basis2.h b/src/ML-UF3/uf3_bspline_basis2.h index 423a366fe0..90c6166f8c 100644 --- a/src/ML-UF3/uf3_bspline_basis2.h +++ b/src/ML-UF3/uf3_bspline_basis2.h @@ -23,11 +23,12 @@ namespace LAMMPS_NS { class uf3_bspline_basis2 { private: LAMMPS *lmp; - std::vector constants; + //std::vector constants; public: uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient); ~uf3_bspline_basis2(); + std::vector constants; double eval0(double, double); double eval1(double, double); double eval2(double, double); diff --git a/src/ML-UF3/uf3_bspline_basis3.h b/src/ML-UF3/uf3_bspline_basis3.h index 676c8da453..099a2302c7 100644 --- a/src/ML-UF3/uf3_bspline_basis3.h +++ b/src/ML-UF3/uf3_bspline_basis3.h @@ -24,11 +24,12 @@ namespace LAMMPS_NS { class uf3_bspline_basis3 { private: LAMMPS *lmp; - std::vector constants; + //std::vector constants; public: uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient); ~uf3_bspline_basis3(); + std::vector constants; double eval0(double, double, double); double eval1(double, double, double); double eval2(double, double, double); From 9915f86f6320f2eb5e8518b71b28239e2cb07427 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 14:35:45 -0400 Subject: [PATCH 077/258] Removed UFBS2b and UFBS3b std::vector objects. These objects held the bspline basis set object (uf3_pair_bspline and uf3_triplet_bspline) for 2- and 3-body interaction at UFBS2b[itype][jtype] and UFBS3b[itype][jtype][ktype]. These std:vectors were removed. New arrays (cached_constants_2b, cached_constants_2b_deri, cached_constants_3b, cached_constants_3b_deri) were added that holds the cached coefficients of the bspline basis set. The UF3Impl PIMPLE was also removed as it is not longer needed. The memory_usage function needs to updated --- src/ML-UF3/pair_uf3.cpp | 722 +++++++++++++++++++++++++++++++++++++--- src/ML-UF3/pair_uf3.h | 17 +- 2 files changed, 691 insertions(+), 48 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 6252f30d40..125899ec61 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -20,8 +20,8 @@ #include "pair_uf3.h" -#include "uf3_pair_bspline.h" -#include "uf3_triplet_bspline.h" +#include "uf3_bspline_basis2.h" +#include "uf3_bspline_basis3.h" #include "atom.h" #include "comm.h" @@ -37,7 +37,7 @@ #include namespace LAMMPS_NS{ - struct UF3Impl { + /*struct UF3Impl { //std::vector>> n2b_knot, n2b_coeff; //std::vector>>>> n3b_knot_matrix; @@ -45,7 +45,7 @@ namespace LAMMPS_NS{ std::vector> UFBS2b; std::vector>> UFBS3b; - }; + };*/ } using namespace LAMMPS_NS; @@ -55,9 +55,10 @@ using MathConst::THIRD; PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), - cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr) + cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr), + knot_spacing_2b(nullptr), knot_spacing_3b(nullptr) { - uf3_impl = new UF3Impl; + //uf3_impl = new UF3Impl; single_enable = 1; // 1 if single() routine exists one_coeff = 1; // 1 if allows only one coeff * * call restartinfo = 0; // 1 if pair style writes restart info @@ -71,12 +72,19 @@ PairUF3::PairUF3(LAMMPS *lmp) : n2b_coeff_array = nullptr; n2b_knots_array_size = nullptr; n2b_coeff_array_size = nullptr; + cached_constants_2b = nullptr; + cached_constants_2b_deri = nullptr; map_3b = nullptr; n3b_knots_array = nullptr; n3b_coeff_array = nullptr; n3b_knots_array_size = nullptr; n3b_coeff_array_size = nullptr; + coeff_for_der_jk = nullptr; + coeff_for_der_ik = nullptr; + coeff_for_der_ij = nullptr; + cached_constants_3b = nullptr; + cached_constants_3b_deri = nullptr; } /* ---------------------------------------------------------------------- */ @@ -89,10 +97,13 @@ PairUF3::~PairUF3() memory->destroy(cutsq); memory->destroy(cut); memory->destroy(knot_spacing_type_2b); + memory->destroy(knot_spacing_2b); memory->destroy(n2b_knots_array_size); memory->destroy(n2b_coeff_array_size); memory->destroy(n2b_knots_array); memory->destroy(n2b_coeff_array); + memory->destroy(cached_constants_2b); + memory->destroy(cached_constants_2b_deri); if (pot_3b) { memory->destroy(setflag_3b); @@ -101,14 +112,20 @@ PairUF3::~PairUF3() memory->destroy(min_cut_3b); memory->destroy(neighshort); memory->destroy(knot_spacing_type_3b); + memory->destroy(knot_spacing_3b); memory->destroy(map_3b); memory->destroy(n3b_knots_array_size); memory->destroy(n3b_coeff_array_size); memory->destroy(n3b_knots_array); memory->destroy(n3b_coeff_array); + memory->destroy(coeff_for_der_jk); + memory->destroy(coeff_for_der_ik); + memory->destroy(coeff_for_der_ij); + memory->destroy(cached_constants_3b); + memory->destroy(cached_constants_3b_deri); } } - delete uf3_impl; + //delete uf3_impl; } /* ---------------------------------------------------------------------- @@ -233,6 +250,9 @@ void PairUF3::communicate() MPI_Bcast(&knot_spacing_type_2b[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&knot_spacing_2b[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); MPI_Bcast(&n2b_knots_array[0][0][0], (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); @@ -246,6 +266,10 @@ void PairUF3::communicate() MPI_Bcast(&knot_spacing_type_3b[0][0][0], (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&knot_spacing_3b[0][0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + MPI_INT, 0, world); MPI_Bcast(&n3b_knots_array[0][0][0], tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); MPI_Bcast(&n3b_coeff_array[0][0][0][0], @@ -280,6 +304,8 @@ void PairUF3::allocate() //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, + "pair:knot_spacing_type_2b"); + memory->create(knot_spacing_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); //Contains size of 2b knots vectors and 2b coeff matrices @@ -291,12 +317,12 @@ void PairUF3::allocate() // Contains knot_vect of 2-body potential for type i and j //uf3_impl->n2b_knot.resize(num_of_elements + 1); //uf3_impl->n2b_coeff.resize(num_of_elements + 1); - uf3_impl->UFBS2b.resize(num_of_elements + 1); + /*uf3_impl->UFBS2b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { //uf3_impl->n2b_knot[i].resize(num_of_elements + 1); //uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); uf3_impl->UFBS2b[i].resize(num_of_elements + 1); - } + }*/ if (pot_3b) { // Contains info about wether UF potential were found for type i, j and k memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, @@ -314,7 +340,9 @@ void PairUF3::allocate() //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:knot_spacing_3b"); + num_of_elements + 1, "pair:knot_spacing_type_3b"); + memory->create(knot_spacing_3b, num_of_elements + 1, num_of_elements + 1, + num_of_elements + 1, 3, "pair:knot_spacing_3b"); tot_interaction_count_3b = 0; //conatins map of I-J-K interaction @@ -346,7 +374,7 @@ void PairUF3::allocate() "pair:n3b_coeff_array_size"); //uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); - uf3_impl->UFBS3b.resize(num_of_elements + 1); + /*uf3_impl->UFBS3b.resize(num_of_elements + 1); for (int i = 1; i < num_of_elements + 1; i++) { //uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); uf3_impl->UFBS3b[i].resize(num_of_elements + 1); @@ -354,7 +382,7 @@ void PairUF3::allocate() //uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); uf3_impl->UFBS3b[i][j].resize(num_of_elements + 1); } - } + }*/ memory->create(neighshort, maxshort, "pair:neighshort"); } @@ -640,9 +668,6 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) potf_name); if (max_num_coeff_2b > 0) { - //if (comm->me == 0) - /*utils::logmesg(lmp, - "max_num_coeff_2b = {}\n", max_num_coeff_2b);*/ memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, "pair:n2b_coeff_array"); } @@ -754,6 +779,10 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; } + knot_spacing_2b[itype][jtype] = n2b_knots_array[itype][jtype][4] - + n2b_knots_array[itype][jtype][3]; + knot_spacing_2b[jtype][itype] = knot_spacing_2b[itype][jtype]; + //skip next line txtfilereader.skip_line(); @@ -857,6 +886,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) min_cut_3b[itype][ktype][jtype][0] = n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; + knot_spacing_3b[itype][jtype][ktype][0] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][4] - + n3b_knots_array[map_3b[itype][jtype][ktype]][0][3]; + knot_spacing_3b[itype][ktype][jtype][0] = + knot_spacing_3b[itype][jtype][ktype][0]; + temp_line = txtfilereader.next_line(num_knots_3b_ik); ValueTokenizer fp5th_line(temp_line); if (fp5th_line.count() != num_knots_3b_ik) @@ -878,6 +913,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) min_cut_3b[itype][ktype][jtype][2] = n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; + knot_spacing_3b[itype][jtype][ktype][1] = + n3b_knots_array[map_3b[itype][jtype][ktype]][1][4] - + n3b_knots_array[map_3b[itype][jtype][ktype]][1][3]; + knot_spacing_3b[itype][ktype][jtype][2] = + knot_spacing_3b[itype][jtype][ktype][1]; + temp_line = txtfilereader.next_line(num_knots_3b_ij); ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_knots_3b_ij) @@ -894,8 +935,16 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_knots_array[map_3b[itype][jtype][ktype]][2][i]; } - min_cut_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; - min_cut_3b[itype][ktype][jtype][1] = n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; + min_cut_3b[itype][jtype][ktype][2] = + n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; + min_cut_3b[itype][ktype][jtype][1] = + n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; + + knot_spacing_3b[itype][jtype][ktype][2] = + n3b_knots_array[map_3b[itype][jtype][ktype]][2][4] - + n3b_knots_array[map_3b[itype][jtype][ktype]][2][3]; + knot_spacing_3b[itype][ktype][jtype][1] = + knot_spacing_3b[itype][jtype][ktype][2]; //skip next line txtfilereader.skip_line(); @@ -983,15 +1032,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) i, j, elements[i_mapped_to-1], elements[j_mapped_to-1], potf_name); - //utils::logmesg(lmp,"Setting stuff for {}-{} mapped to {}-{}\n",i,j, - // i_mapped_to, j_mapped_to); - cut[i][j] = cut[i_mapped_to][j_mapped_to]; n2b_knots_array_size[i][j] = n2b_knots_array_size[i_mapped_to][j_mapped_to]; n2b_coeff_array_size[i][j] = n2b_coeff_array_size[i_mapped_to][j_mapped_to]; knot_spacing_type_2b[i][j] = knot_spacing_type_2b[i_mapped_to][j_mapped_to]; + knot_spacing_2b[i][j] = knot_spacing_2b[i_mapped_to][j_mapped_to]; for (int knot_no = 0; knot_no < max_num_knots_2b; knot_no++) n2b_knots_array[i][j][knot_no] = @@ -1042,6 +1089,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_type_3b[i][j][k] = knot_spacing_type_3b[i_mapped_to][j_mapped_to][k_mapped_to]; + knot_spacing_3b[i][j][k][0] = + knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; + knot_spacing_3b[i][j][k][1] = + knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; + knot_spacing_3b[i][j][k][2] = + knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; int key = map_3b[i][j][k]; int mapped_to_key = map_3b[i_mapped_to][j_mapped_to][k_mapped_to]; @@ -1684,6 +1737,7 @@ void PairUF3::create_bsplines() { const int num_of_elements = atom->ntypes; bsplines_created = 1; + int spacing_type = knot_spacing_type_2b[1][1]; for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { if (setflag[i][j] != 1) @@ -1691,6 +1745,13 @@ void PairUF3::create_bsplines() "UF3: Not all 2-body UF potentials are set, " "missing potential for {}-{} interaction", i, j); + if (spacing_type != knot_spacing_type_2b[i][j]) + error->all(FLERR, + "UF3: In the current version the knot spacing type, " + "for all interactions needs to be same. For {}-{} " + "i.e. {}-{} interaction expected {}, but found {}", + i,j,elements[map[i]],elements[map[j]],spacing_type, + knot_spacing_type_2b[i][j]); } } if (pot_3b) { @@ -1702,16 +1763,39 @@ void PairUF3::create_bsplines() "UF3: Not all 3-body UF potentials are set, " "missing potential for {}-{}-{} interaction", i, j, k); + if (spacing_type != knot_spacing_type_3b[i][j][k]) + error->all(FLERR, + "UF3: In the current version the knot spacing type, " + "for all interactions needs to be same. For {}-{}-{} " + "i.e. {}-{}-{} interaction expected{}, but found {}", + i,j,k,elements[map[i]],elements[map[j]],elements[map[k]], + spacing_type,knot_spacing_type_3b[i][j][k]); } } } } - for (int i = 1; i < num_of_elements + 1; i++) { + + if (spacing_type) { + get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; + if (pot_3b) + get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; + } + else { + get_starting_index_2b = &PairUF3::get_starting_index_uniform_2b; + if (pot_3b) + get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; + } + + create_cached_constants_2b(); + if (pot_3b) + create_cached_constants_3b(); + + /*for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { - /*uf3_impl->UFBS2b[i][j] = + uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, uf3_impl->n2b_knot[i][j], uf3_impl->n2b_coeff[i][j], - knot_spacing_type_2b[i][j]);*/ + knot_spacing_type_2b[i][j]); uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knots_array[i][j], n2b_knots_array_size[i][j], @@ -1723,22 +1807,20 @@ void PairUF3::create_bsplines() if (pot_3b) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = j; k < num_of_elements + 1; k++) { - /*std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); + std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]);*/ + lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); int key = map_3b[i][j][k]; int key2 = map_3b[i][k][j]; - /*utils::logmesg(lmp, "Setting UFBS3b for {}-{}-{} map_3b={} and for {}-{}-{} " - "map_3b={}\n", i, j, k, key, i, k, j, - key2);*/ + uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( lmp, n3b_knots_array[key], n3b_knots_array_size[key], n3b_coeff_array[key], n3b_coeff_array_size[key], knot_spacing_type_3b[i][j][k]); - /*std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); + std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]);*/ + lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); //int key2 = map_3b[i][k][j]; uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( lmp, n3b_knots_array[key2], n3b_knots_array_size[key2], @@ -1747,6 +1829,250 @@ void PairUF3::create_bsplines() } } } + }*/ +} + +int PairUF3::get_starting_index_uniform_2b(int i, int j, double r) +{ + //return 3+(int)((r-n2b_knots_array[i][j][0])/(n2b_knots_array[i][j][4]-n2b_knots_array[i][j][3])); + return 3+(int)((r-n2b_knots_array[i][j][0])/(knot_spacing_2b[i][j])); +} + +int PairUF3::get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim) +{ + /*return 3+(int)((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ + (n3b_knots_array[map_3b[i][j][k]][knot_dim][4] - + n3b_knots_array[map_3b[i][j][k]][knot_dim][3]));*/ + return 3+(int)(((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ + knot_spacing_3b[i][j][k][knot_dim])); +} + +int PairUF3::get_starting_index_nonuniform_2b(int i, int j, double r) +{ + for (int l = 3; l < n2b_knots_array_size[i][j]-1; ++l) { + if ((n2b_knots_array[i][j][l] <= r) && (r < n2b_knots_array[i][j][l+1])) + return l; + } + return -1; +} + +int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim) +{ + for (int l = 3; l < n3b_knots_array_size[map_3b[i][j][k]][knot_dim]-1; ++l) { + if ((n3b_knots_array[map_3b[i][j][k]][knot_dim][l] <= r) && + (r < n3b_knots_array[map_3b[i][j][k]][knot_dim][l+1])) + return l; + } + return -1; +} + +void PairUF3::create_cached_constants_2b() +{ + const int num_of_elements = atom->ntypes; + memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, 16, "pair:cached_constants_2b"); + + memory->create(cached_constants_2b_deri, num_of_elements + 1, + num_of_elements + 1, max_num_coeff_2b - 1, 9, + "pair:cached_constants_2b_deri"); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++ ) { + for (int l = 0; l < n2b_coeff_array_size[i][j]; l++) { + uf3_bspline_basis3 bspline_basis(lmp, &n2b_knots_array[i][j][l], + n2b_coeff_array[i][j][l]); + for (int cc = 0; cc < 16; cc++) { + /*if (std::isinf(bspline_basis.constants[cc]) || + std::isnan(bspline_basis.constants[cc])) + utils::logmesg(lmp, + "UF3: Bspline coefficients for" + " {}-{} interaction, {} basis set, {} constant\n", + i,j,l,cc);*/ + cached_constants_2b[i][j][l][cc] = bspline_basis.constants[cc]; + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++) { + //initialize coeff and knots for derivative + double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2]; + + for (int l = 1; l < n2b_knots_array_size[i][j] - 1; l++) + knots_for_deri[l-1] = n2b_knots_array[i][j][l]; + + + double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; + for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { + double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - + n2b_knots_array[i][j][l + 1]); + coeff_for_deri[l] = + (n2b_coeff_array[i][j][l+1] - n2b_coeff_array[i][j][l]) * dntemp; + } + + for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri(lmp, &knots_for_deri[l], + coeff_for_deri[l]); + for (int cc = 0; cc < 9; cc++) { + /*if (std::isinf(bspline_basis_deri.constants[cc]) || + std::isnan(bspline_basis_deri.constants[cc])) + utils::logmesg(lmp, + "UF3: Bspline coefficients for" + " derivative of {}-{} interaction, {}th basis set," + " {} constant\n",i,j,l,cc);*/ + cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; + } + } + delete[] knots_for_deri; + delete[] coeff_for_deri; + } + } +} + +void PairUF3::create_cached_constants_3b() +{ + const int num_of_elements = atom->ntypes; + memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_jk"); + + memory->create(coeff_for_der_ik, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ik"); + + memory->create(coeff_for_der_ij, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ij"); + + memory->create(cached_constants_3b, tot_interaction_count_3b, 3, + max_num_coeff_3b, 16, "pair:cached_constants_3b"); + + memory->create(cached_constants_3b_deri, tot_interaction_count_3b, 3, + max_num_coeff_3b - 1, 9, "pair:cached_constants_3b_deri"); + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++ ) { + for(int k = 1; k < num_of_elements + 1; k++) { + int map_to = map_3b[i][j][k]; + + for (int l = 0; l < n3b_knots_array_size[map_to][2] - 4; l++) { + uf3_bspline_basis3 bspline_basis_ij(lmp, &n3b_knots_array[map_to][2][l], 1); + for (int cc = 0; cc < 16; cc++) + cached_constants_3b[map_to][0][l][cc] = bspline_basis_ij.constants[cc]; + } + + for (int l = 0; l < n3b_knots_array_size[map_to][1] - 4; l++) { + uf3_bspline_basis3 bspline_basis_ik(lmp, &n3b_knots_array[map_to][1][l], 1); + for (int cc = 0; cc < 16; cc++) + cached_constants_3b[map_to][1][l][cc] = bspline_basis_ik.constants[cc]; + } + + for (int l = 0; l < n3b_knots_array_size[map_to][0] - 4; l++) { + uf3_bspline_basis3 bspline_basis_jk(lmp, &n3b_knots_array[map_to][0][l], 1); + for (int cc = 0; cc < 16; cc++) + cached_constants_3b[map_to][2][l][cc] = bspline_basis_jk.constants[cc]; + } + } + } + } + + for (int i = 1; i < num_of_elements + 1; i++) { + for (int j = 1; j < num_of_elements + 1; j++ ) { + for(int k = 1; k < num_of_elements + 1; k++) { + int map_to = map_3b[i][j][k]; + double **knots_for_der = nullptr;//new double*[3]; + //double ***coeff_for_der_jk = nullptr; + //double ***coeff_for_der_ik = nullptr; + //double ***coeff_for_der_ij = nullptr; + + //n3b_knots_array_size[map_to][0] for jk knot vector --> always largest + memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0]-1, + "pair:knots_for_der"); + + //--deri_basis_jk + for (int l = 1; l < n3b_knots_array_size[map_to][0] - 1; l++) + knots_for_der[0][l-1] = n3b_knots_array[map_to][0][l]; + + for(int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { + for(int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for(int n = 0; n < n3b_coeff_array_size[map_to][2] - 1; n++) { + double dntemp = 3/(n3b_knots_array[map_to][0][n + 4] - + n3b_knots_array[map_to][0][n + 1]); + coeff_for_der_jk[map_to][l][m][n] = + ((n3b_coeff_array[map_to][l][m][n + 1] - + n3b_coeff_array[map_to][l][m][n])*dntemp); + } + } + } + + //--deri_basis_ik + for (int l = 1; l < n3b_knots_array_size[map_to][1] - 1; l++) + knots_for_der[1][l-1] = n3b_knots_array[map_to][1][l]; + + for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { + for (int m = 0; m < n3b_coeff_array_size[map_to][1] - 1; m++) { + double dntemp = 3/(n3b_knots_array[map_to][1][m + 4] - + n3b_knots_array[map_to][1][m + 1]); + for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { + coeff_for_der_ik[map_to][l][m][n] = + ((n3b_coeff_array[map_to][l][m + 1][n] - + n3b_coeff_array[map_to][l][m][n])*dntemp); + } + } + } + + //--deri_basis_ij + for (int l = 1; l < n3b_knots_array_size[map_to][2] - 1; l++) + knots_for_der[2][l-1] = n3b_knots_array[map_to][2][l]; + + for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { + double dntemp = 3/(n3b_knots_array[map_to][2][l + 4] - + n3b_knots_array[map_to][2][l + 1]); + for(int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for(int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { + coeff_for_der_ij[map_to][l][m][n] = + ((n3b_coeff_array[map_to][l + 1][m][n] - + n3b_coeff_array[map_to][l][m][n]) * dntemp); + } + } + } + + //cached_constants_3b_deri + //utils::logmesg(lmp, "UF3: {} {} {}\n",i,j,k); + //utils::logmesg(lmp, "UF3: bspline_basis_deri_ij"); + for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri_ij(lmp, &knots_for_der[2][l], 1); + for (int cc = 0; cc < 9; cc++) { + cached_constants_3b_deri[map_to][0][l][cc] = bspline_basis_deri_ij.constants[cc]; + //utils::logmesg(lmp," {}",bspline_basis_deri_ij.constants[cc]); + } + //utils::logmesg(lmp,"\n"); + } + + //utils::logmesg(lmp, "UF3: bspline_basis_deri_ik"); + for (int l = 0; l < n3b_coeff_array_size[map_to][1] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri_ik(lmp, &knots_for_der[1][l], 1); + for (int cc = 0; cc < 9; cc++) { + cached_constants_3b_deri[map_to][1][l][cc] = bspline_basis_deri_ik.constants[cc]; + //utils::logmesg(lmp," {}",bspline_basis_deri_ik.constants[cc]); + } + //utils::logmesg(lmp,"\n"); + } + + //utils::logmesg(lmp, "UF3: bspline_basis_deri_jk"); + for (int l = 0; l < n3b_coeff_array_size[map_to][2] - 1; l++) { + uf3_bspline_basis2 bspline_basis_deri_jk(lmp, &knots_for_der[0][l], 1); + for (int cc = 0; cc < 9; cc++) { + cached_constants_3b_deri[map_to][2][l][cc] = bspline_basis_deri_jk.constants[cc]; + //utils::logmesg(lmp," {}",bspline_basis_deri_jk.constants[cc]); + } + //utils::logmesg(lmp,"\n"); + } + + memory->destroy(knots_for_der); + //memory->destroy(coeff_for_der_jk) + //memory->destroy(coeff_for_der_ik) + //memory->destroy(coeff_for_der_ij); + } + } } } @@ -1759,6 +2085,7 @@ void PairUF3::compute(int eflag, int vflag) double fji[3], fki[3], fkj[3]; double Fi[3], Fj[3], Fk[3]; double rsq, rij, rik, rjk; + double rij_sq, rik_sq, rjk_sq; int *ilist, *jlist, *numneigh, **firstneigh; ev_init(eflag, vflag); @@ -1811,9 +2138,20 @@ void PairUF3::compute(int eflag, int vflag) } } - double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); + int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,rij); - fpair = -1 * pair_eval[1] / rij; + //double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); + double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + + fpair = -1 * force_2b / rij; fx = delx * fpair; fy = dely * fpair; @@ -1826,7 +2164,27 @@ void PairUF3::compute(int eflag, int vflag) f[j][1] -= fy; f[j][2] -= fz; - if (eflag) evdwl = pair_eval[0]; + if (eflag) { + //evdwl = pair_eval[0] + double rth = rsq*rij; + evdwl = cached_constants_2b[itype][jtype][knot_start_index][0]; + evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index][1]; + evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index][2]; + evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index][3]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index-1][4]; + evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-1][5]; + evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-1][6]; + evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-1][7]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index-2][8]; + evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-2][9]; + evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-2][10]; + evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-2][11]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index-3][12]; + evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-3][13]; + evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; + evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; + //utils::logmesg(lmp,"UF3: {} {} {} {}\n",itype,jtype,evdwl,force_2b); + }; if (evflag) { ev_tally_xyz(i, j, nlocal, newton_pair, evdwl, 0.0, fx, fy, fz, delx, dely, delz); @@ -1878,8 +2236,9 @@ void PairUF3::compute(int eflag, int vflag) del_rji[0] = x[j][0] - xtmp; del_rji[1] = x[j][1] - ytmp; del_rji[2] = x[j][2] - ztmp; - rij = - sqrt(((del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]))); + rij_sq = (del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]); + rij = sqrt(rij_sq); + //sqrt(((del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]))); // kth atom for (kk = jj + 1; kk < numshort; kk++) { @@ -1897,8 +2256,9 @@ void PairUF3::compute(int eflag, int vflag) del_rki[0] = x[k][0] - xtmp; del_rki[1] = x[k][1] - ytmp; del_rki[2] = x[k][2] - ztmp; - rik = sqrt( - ((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); + rik_sq = (del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]); + rik = sqrt(rik_sq); + //((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && @@ -1908,11 +2268,237 @@ void PairUF3::compute(int eflag, int vflag) del_rkj[0] = x[k][0] - x[j][0]; del_rkj[1] = x[k][1] - x[j][1]; del_rkj[2] = x[k][2] - x[j][2]; - rjk = sqrt( - ((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); + + rjk_sq = (del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]); + rjk = sqrt(rjk_sq); + //((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { - double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + double rij_th = rij*rij_sq; + double rik_th = rik*rik_sq; + double rjk_th = rjk*rjk_sq; + //double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + int map_to = map_3b[itype][jtype][ktype]; + int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); + int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); + int knot_start_index_jk = (this->*get_starting_index_3b)(itype,jtype,ktype,rjk,0); + double basis_ij[4]; + double basis_ik[4]; + double basis_jk[4]; + double basis_ij_der[3]; + double basis_ik_der[3]; + double basis_jk_der[3]; + + //--------------basis_ij + //utils::logmesg(lmp, "UF3: {} {}\n",map_to,knot_start_index_ij); + basis_ij[0] = cached_constants_3b[map_to][0][knot_start_index_ij - 3][12]; + basis_ij[0] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; + basis_ij[0] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; + basis_ij[0] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 3][15]; + + basis_ij[1] = cached_constants_3b[map_to][0][knot_start_index_ij - 2][8]; + basis_ij[1] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 2][9]; + basis_ij[1] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 2][10]; + basis_ij[1] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 2][11]; + + basis_ij[2] = cached_constants_3b[map_to][0][knot_start_index_ij - 1][4]; + basis_ij[2] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 1][5]; + basis_ij[2] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 1][6]; + basis_ij[2] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 1][7]; + + basis_ij[3] = cached_constants_3b[map_to][0][knot_start_index_ij][0]; + basis_ij[3] += rij*cached_constants_3b[map_to][0][knot_start_index_ij][1]; + basis_ij[3] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij][2]; + basis_ij[3] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij][3]; + + //utils::logmesg(lmp,"UF3: basis_ij = {} {} {} {}\n",basis_ij[0],basis_ij[1], + // basis_ij[2],basis_ij[3]); + + //--------------basis_ik + basis_ik[0] = cached_constants_3b[map_to][1][knot_start_index_ik - 3][12]; + basis_ik[0] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 3][13]; + basis_ik[0] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 3][14]; + basis_ik[0] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 3][15]; + + basis_ik[1] = cached_constants_3b[map_to][1][knot_start_index_ik - 2][8]; + basis_ik[1] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 2][9]; + basis_ik[1] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 2][10]; + basis_ik[1] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 2][11]; + + basis_ik[2] = cached_constants_3b[map_to][1][knot_start_index_ik - 1][4]; + basis_ik[2] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 1][5]; + basis_ik[2] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 1][6]; + basis_ik[2] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 1][7]; + + basis_ik[3] = cached_constants_3b[map_to][1][knot_start_index_ik][0]; + basis_ik[3] += rik*cached_constants_3b[map_to][1][knot_start_index_ik][1]; + basis_ik[3] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik][2]; + basis_ik[3] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik][3]; + + //utils::logmesg(lmp,"UF3: basis_ik = {} {} {} {}\n",basis_ik[0],basis_ik[1], + // basis_ik[2],basis_ik[3]); + + //--------------basis_jk + basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12]; + basis_jk[0] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; + basis_jk[0] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 3][14]; + basis_jk[0] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 3][15]; + + basis_jk[1] = cached_constants_3b[map_to][2][knot_start_index_jk - 2][8]; + basis_jk[1] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 2][9]; + basis_jk[1] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 2][10]; + basis_jk[1] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 2][11]; + + basis_jk[2] = cached_constants_3b[map_to][2][knot_start_index_jk - 1][4]; + basis_jk[2] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 1][5]; + basis_jk[2] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 1][6]; + basis_jk[2] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 1][7]; + + basis_jk[3] = cached_constants_3b[map_to][2][knot_start_index_jk][0]; + basis_jk[3] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk][1]; + basis_jk[3] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk][2]; + basis_jk[3] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk][3]; + + //utils::logmesg(lmp,"UF3: basis_jk = {} {} {} {}\n",basis_jk[0],basis_jk[1], + // basis_jk[2],basis_jk[3]); + //----------------basis_ij_der + basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6]; + basis_ij_der[0] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; + basis_ij_der[0] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]; + /*utils::logmesg(lmp,"UF3 cached_constants 2 = {} {} {}\n", + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]);*/ + + basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; + basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; + basis_ij_der[1] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; + /*utils::logmesg(lmp,"UF3 cached_constants 1 = {} {} {}\n", + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]);*/ + + basis_ij_der[2] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0]; + basis_ij_der[2] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; + basis_ij_der[2] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; + /*utils::logmesg(lmp,"UF3 cached_constants 0 = {} {} {}\n", + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1], + cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]);*/ + + //utils::logmesg(lmp,"UF3: basis_ij_der = {} {} {}\n",basis_ij_der[0],basis_ij_der[1], + // basis_ij_der[2]); + + //----------------basis_ik_der + basis_ik_der[0] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][6]; + basis_ik_der[0] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][7]; + basis_ik_der[0] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][8]; + + basis_ik_der[1] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][3]; + basis_ik_der[1] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][4]; + basis_ik_der[1] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][5]; + + basis_ik_der[2] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][0]; + basis_ik_der[2] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; + basis_ik_der[2] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; + + //utils::logmesg(lmp,"UF3: basis_ik_der = {} {} {}\n",basis_ik_der[0],basis_ik_der[1], + // basis_ik_der[2]); + + //----------------basis_jk_der + basis_jk_der[0] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][6]; + basis_jk_der[0] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; + basis_jk_der[0] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][8]; + + basis_jk_der[1] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][3]; + basis_jk_der[1] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][4]; + basis_jk_der[1] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][5]; + + basis_jk_der[2] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][0]; + basis_jk_der[2] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; + basis_jk_der[2] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; + + //utils::logmesg(lmp,"UF3: basis_jk_der = {} {} {}\n",basis_jk_der[0],basis_jk_der[1], + // basis_jk_der[2]); + + double triangle_eval[4] = {0,0,0,0}; + + int iknot_ij = knot_start_index_ij - 3; + int iknot_ik = knot_start_index_ik - 3; + int iknot_jk = knot_start_index_jk - 3; + + /*if (eflag) { + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_i * basis_ik[m]; + const double* slice = + &n3b_coeff_array[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[0] += factor * sum; + } + } + }*/ + //else + // triangle_eval[0] = 0; + + for (int l = 0; l < 3; l++) { + const double basis_ij_der_i = basis_ij_der[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_der_i * basis_ik[m]; + const double* slice = + &coeff_for_der_ij[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[1] += factor * sum; + //utils::logmesg(lmp, "UF3: {} {} {} {} {} {}\n", basis_ij_der[l], + // factor, slice[0], slice[1], slice[2], slice[3]); + } + } + + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 3; m++) { + const double factor = basis_ij_i * basis_ik_der[m]; + const double* slice = + &coeff_for_der_ik[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[2] += factor * sum; + } + } + + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_i * basis_ik[m]; + const double* slice = + &coeff_for_der_jk[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[3]; + tmp[0] = slice[0] * basis_jk_der[0]; + tmp[1] = slice[1] * basis_jk_der[1]; + tmp[2] = slice[2] * basis_jk_der[2]; + double sum = tmp[0] + tmp[1] + tmp[2]; + triangle_eval[3] += factor * sum; + } + } + + /*utils::logmesg(lmp,"UF3: {} {} {} {} {} {} {}\n",itype,jtype,ktype, + *triangle_eval,*(triangle_eval + 1),*(triangle_eval + 2), + *(triangle_eval + 3));*/ fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); fji[0] = -fij[0]; @@ -1956,7 +2542,24 @@ void PairUF3::compute(int eflag, int vflag) f[k][1] += Fk[1]; f[k][2] += Fk[2]; - if (eflag) evdwl = *triangle_eval; + if (eflag) { + for (int l = 0; l < 4; l++) { + const double basis_ij_i = basis_ij[l]; + for (int m = 0; m < 4; m++) { + const double factor = basis_ij_i * basis_ik[m]; + const double* slice = + &n3b_coeff_array[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; + double tmp[4]; + tmp[0] = slice[0] * basis_jk[0]; + tmp[1] = slice[1] * basis_jk[1]; + tmp[2] = slice[2] * basis_jk[2]; + tmp[3] = slice[3] * basis_jk[3]; + double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; + triangle_eval[0] += factor * sum; + } + } + evdwl = *triangle_eval; + } if (evflag) { ev_tally3(i, j, k, evdwl, 0, Fj, Fk, del_rji, del_rki); @@ -2023,9 +2626,36 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double r = sqrt(rsq); if (r < cut[itype][jtype]) { - double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(r); - value = pair_eval[0]; - fforce = factor_lj * pair_eval[1]; + int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,r); + + double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + fforce = factor_lj * force_2b; + + double rth = rsq*r; + value = cached_constants_2b[itype][jtype][knot_start_index][0]; + value += r*cached_constants_2b[itype][jtype][knot_start_index][1]; + value += rsq*cached_constants_2b[itype][jtype][knot_start_index][2]; + value += rth*cached_constants_2b[itype][jtype][knot_start_index][3]; + value += cached_constants_2b[itype][jtype][knot_start_index-1][4]; + value += r*cached_constants_2b[itype][jtype][knot_start_index-1][5]; + value += rsq*cached_constants_2b[itype][jtype][knot_start_index-1][6]; + value += rth*cached_constants_2b[itype][jtype][knot_start_index-1][7]; + value += cached_constants_2b[itype][jtype][knot_start_index-2][8]; + value += r*cached_constants_2b[itype][jtype][knot_start_index-2][9]; + value += rsq*cached_constants_2b[itype][jtype][knot_start_index-2][10]; + value += rth*cached_constants_2b[itype][jtype][knot_start_index-2][11]; + value += cached_constants_2b[itype][jtype][knot_start_index-3][12]; + value += r*cached_constants_2b[itype][jtype][knot_start_index-3][13]; + value += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; + value += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; } return factor_lj * value; @@ -2098,7 +2728,7 @@ double PairUF3::memory_usage() } }*/ - for (int i = 1; i < num_of_elements + 1; i++) { + /*for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { bytes += (double) 2 * uf3_impl->UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] } @@ -2109,7 +2739,7 @@ double PairUF3::memory_usage() } } } - } + }*/ bytes += (double) (maxshort + 1) * sizeof(int); //neighshort, maxshort diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 3bb0fe0381..a300cbf838 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -56,10 +56,19 @@ class PairUF3 : public Pair { bool pot_3b; int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; + double **knot_spacing_2b, ****knot_spacing_3b; virtual void allocate(); void create_bsplines(); - struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) - UF3Impl *get_UF3Impl(); + void create_cached_constants_2b(); + void create_cached_constants_3b(); + //struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) + //UF3Impl *get_UF3Impl(); + int get_starting_index_uniform_2b(int i, int j, double r); + int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim); + int get_starting_index_nonuniform_2b(int i, int j, double r); + int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim); + int (PairUF3::*get_starting_index_2b)(int i, int j, double r); + int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); int max_num_knots_2b = 0; int max_num_coeff_2b = 0; @@ -67,10 +76,14 @@ class PairUF3 : public Pair { int max_num_coeff_3b = 0; double ***n2b_knots_array, ***n2b_coeff_array; int **n2b_knots_array_size, **n2b_coeff_array_size; + double ****cached_constants_2b, ****cached_constants_2b_deri; int ***map_3b, tot_interaction_count_3b; double ***n3b_knots_array, ****n3b_coeff_array; int **n3b_knots_array_size, **n3b_coeff_array_size; + double ****coeff_for_der_jk, ****coeff_for_der_ik,****coeff_for_der_ij; + double ****cached_constants_3b, ****cached_constants_3b_deri; + /*void uf3_read_2b_pot_block(int itype, int jtype, std::string iele, std::string jele, From e55d77470b3e0c10c6129e9c89e8ce80a10e90d5 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 15:23:48 -0400 Subject: [PATCH 078/258] Removed trailing whitespace --- src/ML-UF3/pair_uf3.cpp | 118 ++++++++++++++++++++-------------------- 1 file changed, 59 insertions(+), 59 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 125899ec61..b1bacf09e6 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -250,7 +250,7 @@ void PairUF3::communicate() MPI_Bcast(&knot_spacing_type_2b[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - + MPI_Bcast(&knot_spacing_2b[0][0], (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); @@ -779,7 +779,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; } - knot_spacing_2b[itype][jtype] = n2b_knots_array[itype][jtype][4] - + knot_spacing_2b[itype][jtype] = n2b_knots_array[itype][jtype][4] - n2b_knots_array[itype][jtype][3]; knot_spacing_2b[jtype][itype] = knot_spacing_2b[itype][jtype]; @@ -886,8 +886,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) min_cut_3b[itype][ktype][jtype][0] = n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; - knot_spacing_3b[itype][jtype][ktype][0] = - n3b_knots_array[map_3b[itype][jtype][ktype]][0][4] - + knot_spacing_3b[itype][jtype][ktype][0] = + n3b_knots_array[map_3b[itype][jtype][ktype]][0][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][0][3]; knot_spacing_3b[itype][ktype][jtype][0] = knot_spacing_3b[itype][jtype][ktype][0]; @@ -913,12 +913,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) min_cut_3b[itype][ktype][jtype][2] = n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; - knot_spacing_3b[itype][jtype][ktype][1] = + knot_spacing_3b[itype][jtype][ktype][1] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][1][3]; knot_spacing_3b[itype][ktype][jtype][2] = knot_spacing_3b[itype][jtype][ktype][1]; - + temp_line = txtfilereader.next_line(num_knots_3b_ij); ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_knots_3b_ij) @@ -943,7 +943,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][2][3]; - knot_spacing_3b[itype][ktype][jtype][1] = + knot_spacing_3b[itype][ktype][jtype][1] = knot_spacing_3b[itype][jtype][ktype][2]; //skip next line @@ -1089,11 +1089,11 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_type_3b[i][j][k] = knot_spacing_type_3b[i_mapped_to][j_mapped_to][k_mapped_to]; - knot_spacing_3b[i][j][k][0] = + knot_spacing_3b[i][j][k][0] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; - knot_spacing_3b[i][j][k][1] = + knot_spacing_3b[i][j][k][1] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; - knot_spacing_3b[i][j][k][2] = + knot_spacing_3b[i][j][k][2] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; int key = map_3b[i][j][k]; @@ -1812,7 +1812,7 @@ void PairUF3::create_bsplines() lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); int key = map_3b[i][j][k]; int key2 = map_3b[i][k][j]; - + uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( lmp, n3b_knots_array[key], n3b_knots_array_size[key], n3b_coeff_array[key], n3b_coeff_array_size[key], @@ -1841,7 +1841,7 @@ int PairUF3::get_starting_index_uniform_2b(int i, int j, double r) int PairUF3::get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim) { /*return 3+(int)((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ - (n3b_knots_array[map_3b[i][j][k]][knot_dim][4] - + (n3b_knots_array[map_3b[i][j][k]][knot_dim][4] - n3b_knots_array[map_3b[i][j][k]][knot_dim][3]));*/ return 3+(int)(((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ knot_spacing_3b[i][j][k][knot_dim])); @@ -1859,7 +1859,7 @@ int PairUF3::get_starting_index_nonuniform_2b(int i, int j, double r) int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim) { for (int l = 3; l < n3b_knots_array_size[map_3b[i][j][k]][knot_dim]-1; ++l) { - if ((n3b_knots_array[map_3b[i][j][k]][knot_dim][l] <= r) && + if ((n3b_knots_array[map_3b[i][j][k]][knot_dim][l] <= r) && (r < n3b_knots_array[map_3b[i][j][k]][knot_dim][l+1])) return l; } @@ -1905,9 +1905,9 @@ void PairUF3::create_cached_constants_2b() double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { - double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - + double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); - coeff_for_deri[l] = + coeff_for_deri[l] = (n2b_coeff_array[i][j][l+1] - n2b_coeff_array[i][j][l]) * dntemp; } @@ -1921,7 +1921,7 @@ void PairUF3::create_cached_constants_2b() "UF3: Bspline coefficients for" " derivative of {}-{} interaction, {}th basis set," " {} constant\n",i,j,l,cc);*/ - cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; + cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; } } delete[] knots_for_deri; @@ -1938,13 +1938,13 @@ void PairUF3::create_cached_constants_3b() memory->create(coeff_for_der_ik, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ik"); - + memory->create(coeff_for_der_ij, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ij"); - + memory->create(cached_constants_3b, tot_interaction_count_3b, 3, max_num_coeff_3b, 16, "pair:cached_constants_3b"); - + memory->create(cached_constants_3b_deri, tot_interaction_count_3b, 3, max_num_coeff_3b - 1, 9, "pair:cached_constants_3b_deri"); @@ -1999,7 +1999,7 @@ void PairUF3::create_cached_constants_3b() coeff_for_der_jk[map_to][l][m][n] = ((n3b_coeff_array[map_to][l][m][n + 1] - n3b_coeff_array[map_to][l][m][n])*dntemp); - } + } } } @@ -2009,10 +2009,10 @@ void PairUF3::create_cached_constants_3b() for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { for (int m = 0; m < n3b_coeff_array_size[map_to][1] - 1; m++) { - double dntemp = 3/(n3b_knots_array[map_to][1][m + 4] - + double dntemp = 3/(n3b_knots_array[map_to][1][m + 4] - n3b_knots_array[map_to][1][m + 1]); for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { - coeff_for_der_ik[map_to][l][m][n] = + coeff_for_der_ik[map_to][l][m][n] = ((n3b_coeff_array[map_to][l][m + 1][n] - n3b_coeff_array[map_to][l][m][n])*dntemp); } @@ -2046,7 +2046,7 @@ void PairUF3::create_cached_constants_3b() } //utils::logmesg(lmp,"\n"); } - + //utils::logmesg(lmp, "UF3: bspline_basis_deri_ik"); for (int l = 0; l < n3b_coeff_array_size[map_to][1] - 1; l++) { uf3_bspline_basis2 bspline_basis_deri_ik(lmp, &knots_for_der[1][l], 1); @@ -2142,14 +2142,14 @@ void PairUF3::compute(int eflag, int vflag) //double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; - force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; - force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; fpair = -1 * force_2b / rij; @@ -2278,7 +2278,7 @@ void PairUF3::compute(int eflag, int vflag) double rik_th = rik*rik_sq; double rjk_th = rjk*rjk_sq; //double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); - int map_to = map_3b[itype][jtype][ktype]; + int map_to = map_3b[itype][jtype][ktype]; int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); int knot_start_index_jk = (this->*get_starting_index_3b)(itype,jtype,ktype,rjk,0); @@ -2295,7 +2295,7 @@ void PairUF3::compute(int eflag, int vflag) basis_ij[0] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; basis_ij[0] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; basis_ij[0] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 3][15]; - + basis_ij[1] = cached_constants_3b[map_to][0][knot_start_index_ij - 2][8]; basis_ij[1] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 2][9]; basis_ij[1] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 2][10]; @@ -2305,12 +2305,12 @@ void PairUF3::compute(int eflag, int vflag) basis_ij[2] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 1][5]; basis_ij[2] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 1][6]; basis_ij[2] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 1][7]; - + basis_ij[3] = cached_constants_3b[map_to][0][knot_start_index_ij][0]; basis_ij[3] += rij*cached_constants_3b[map_to][0][knot_start_index_ij][1]; basis_ij[3] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij][2]; basis_ij[3] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij][3]; - + //utils::logmesg(lmp,"UF3: basis_ij = {} {} {} {}\n",basis_ij[0],basis_ij[1], // basis_ij[2],basis_ij[3]); @@ -2329,31 +2329,31 @@ void PairUF3::compute(int eflag, int vflag) basis_ik[2] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 1][5]; basis_ik[2] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 1][6]; basis_ik[2] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 1][7]; - + basis_ik[3] = cached_constants_3b[map_to][1][knot_start_index_ik][0]; basis_ik[3] += rik*cached_constants_3b[map_to][1][knot_start_index_ik][1]; basis_ik[3] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik][2]; basis_ik[3] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik][3]; - + //utils::logmesg(lmp,"UF3: basis_ik = {} {} {} {}\n",basis_ik[0],basis_ik[1], // basis_ik[2],basis_ik[3]); - + //--------------basis_jk basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12]; basis_jk[0] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; basis_jk[0] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 3][14]; basis_jk[0] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 3][15]; - + basis_jk[1] = cached_constants_3b[map_to][2][knot_start_index_jk - 2][8]; basis_jk[1] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 2][9]; basis_jk[1] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 2][10]; basis_jk[1] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 2][11]; - + basis_jk[2] = cached_constants_3b[map_to][2][knot_start_index_jk - 1][4]; basis_jk[2] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 1][5]; basis_jk[2] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 1][6]; basis_jk[2] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 1][7]; - + basis_jk[3] = cached_constants_3b[map_to][2][knot_start_index_jk][0]; basis_jk[3] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk][1]; basis_jk[3] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk][2]; @@ -2369,7 +2369,7 @@ void PairUF3::compute(int eflag, int vflag) cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]);*/ - + basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; basis_ij_der[1] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; @@ -2377,7 +2377,7 @@ void PairUF3::compute(int eflag, int vflag) cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]);*/ - + basis_ij_der[2] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0]; basis_ij_der[2] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; basis_ij_der[2] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; @@ -2385,7 +2385,7 @@ void PairUF3::compute(int eflag, int vflag) cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1], cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]);*/ - + //utils::logmesg(lmp,"UF3: basis_ij_der = {} {} {}\n",basis_ij_der[0],basis_ij_der[1], // basis_ij_der[2]); @@ -2397,11 +2397,11 @@ void PairUF3::compute(int eflag, int vflag) basis_ik_der[1] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][3]; basis_ik_der[1] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][4]; basis_ik_der[1] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][5]; - + basis_ik_der[2] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][0]; basis_ik_der[2] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; basis_ik_der[2] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; - + //utils::logmesg(lmp,"UF3: basis_ik_der = {} {} {}\n",basis_ik_der[0],basis_ik_der[1], // basis_ik_der[2]); @@ -2409,7 +2409,7 @@ void PairUF3::compute(int eflag, int vflag) basis_jk_der[0] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][6]; basis_jk_der[0] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; basis_jk_der[0] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][8]; - + basis_jk_der[1] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][3]; basis_jk_der[1] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][4]; basis_jk_der[1] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][5]; @@ -2417,10 +2417,10 @@ void PairUF3::compute(int eflag, int vflag) basis_jk_der[2] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][0]; basis_jk_der[2] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; basis_jk_der[2] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; - + //utils::logmesg(lmp,"UF3: basis_jk_der = {} {} {}\n",basis_jk_der[0],basis_jk_der[1], // basis_jk_der[2]); - + double triangle_eval[4] = {0,0,0,0}; int iknot_ij = knot_start_index_ij - 3; @@ -2446,12 +2446,12 @@ void PairUF3::compute(int eflag, int vflag) }*/ //else // triangle_eval[0] = 0; - + for (int l = 0; l < 3; l++) { const double basis_ij_der_i = basis_ij_der[l]; for (int m = 0; m < 4; m++) { const double factor = basis_ij_der_i * basis_ik[m]; - const double* slice = + const double* slice = &coeff_for_der_ij[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[4]; tmp[0] = slice[0] * basis_jk[0]; @@ -2492,10 +2492,10 @@ void PairUF3::compute(int eflag, int vflag) tmp[1] = slice[1] * basis_jk_der[1]; tmp[2] = slice[2] * basis_jk_der[2]; double sum = tmp[0] + tmp[1] + tmp[2]; - triangle_eval[3] += factor * sum; + triangle_eval[3] += factor * sum; } } - + /*utils::logmesg(lmp,"UF3: {} {} {} {} {} {} {}\n",itype,jtype,ktype, *triangle_eval,*(triangle_eval + 1),*(triangle_eval + 2), *(triangle_eval + 3));*/ @@ -2629,14 +2629,14 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,r); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; - force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; - force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; + force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; fforce = factor_lj * force_2b; double rth = rsq*r; From 49181bfe8d70959d9ae17c7be46e54acd91b8dc3 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 18:58:26 -0400 Subject: [PATCH 079/258] constants was changed from std::vector to fixed length array --- src/ML-UF3/uf3_bspline_basis2.cpp | 29 +++++++++++------- src/ML-UF3/uf3_bspline_basis2.h | 3 +- src/ML-UF3/uf3_bspline_basis3.cpp | 50 ++++++++++++++++++++----------- src/ML-UF3/uf3_bspline_basis3.h | 2 +- 4 files changed, 55 insertions(+), 29 deletions(-) diff --git a/src/ML-UF3/uf3_bspline_basis2.cpp b/src/ML-UF3/uf3_bspline_basis2.cpp index 7c16ab79d0..bb73e07970 100644 --- a/src/ML-UF3/uf3_bspline_basis2.cpp +++ b/src/ML-UF3/uf3_bspline_basis2.cpp @@ -36,9 +36,12 @@ uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); c2 = coefficient * (1.0 / (square(knots[0]) - knots[0] * knots[1] - knots[0] * knots[2] + knots[1] * knots[2])); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + constants[0] = c0; + constants[1] = c1; + constants[2] = c2; c0 = coefficient * (-knots[1] * knots[3] / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - @@ -56,9 +59,12 @@ uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double c2 = coefficient * (-1.0 / (square(knots[1]) - knots[1] * knots[2] - knots[1] * knots[3] + knots[2] * knots[3]) - 1.0 / (knots[0] * knots[1] - knots[0] * knots[2] - knots[1] * knots[2] + square(knots[2]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + constants[3] = c0; + constants[4] = c1; + constants[5] = c2; c0 = coefficient * (square(knots[3]) / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); @@ -67,9 +73,12 @@ uf3_bspline_basis2::uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); c2 = coefficient * (1.0 / (knots[1] * knots[2] - knots[1] * knots[3] - knots[2] * knots[3] + square(knots[3]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + constants[6] = c0; + constants[7] = c1; + constants[8] = c2; } uf3_bspline_basis2::~uf3_bspline_basis2() {} @@ -96,7 +105,7 @@ double uf3_bspline_basis2::memory_usage() { double bytes = 0; - bytes += (double)constants.size()*sizeof(double); + bytes += (double)9*sizeof(double); return bytes; } diff --git a/src/ML-UF3/uf3_bspline_basis2.h b/src/ML-UF3/uf3_bspline_basis2.h index 90c6166f8c..b577e0c92a 100644 --- a/src/ML-UF3/uf3_bspline_basis2.h +++ b/src/ML-UF3/uf3_bspline_basis2.h @@ -28,7 +28,8 @@ class uf3_bspline_basis2 { public: uf3_bspline_basis2(LAMMPS *ulmp, const double *knots, double coefficient); ~uf3_bspline_basis2(); - std::vector constants; + //std::vector constants; + double constants[9] = {}; double eval0(double, double); double eval1(double, double); double eval2(double, double); diff --git a/src/ML-UF3/uf3_bspline_basis3.cpp b/src/ML-UF3/uf3_bspline_basis3.cpp index 3ed256777b..b2c7aa2acb 100644 --- a/src/ML-UF3/uf3_bspline_basis3.cpp +++ b/src/ML-UF3/uf3_bspline_basis3.cpp @@ -53,10 +53,14 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double square(knots[0]) * knots[3] - knots[0] * knots[1] * knots[2] - knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + knots[1] * knots[2] * knots[3])); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); - constants.push_back(c3); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[0] = c0; + constants[1] = c1; + constants[2] = c2; + constants[3] = c3; c0 = coefficient * (square(knots[1]) * knots[4] / (-cube(knots[1]) + square(knots[1]) * knots[2] + square(knots[1]) * knots[3] + @@ -161,10 +165,14 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double knots[0] * knots[1] * knots[3] - knots[0] * knots[2] * knots[3] + square(knots[1]) * knots[3] - knots[1] * knots[2] * knots[3] - knots[1] * square(knots[3]) + knots[2] * square(knots[3]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); - constants.push_back(c3); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[4] = c0; + constants[5] = c1; + constants[6] = c2; + constants[7] = c3; c0 = coefficient * (-knots[0] * square(knots[3]) / (-knots[0] * knots[1] * knots[2] + knots[0] * knots[1] * knots[3] + @@ -269,10 +277,14 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double knots[1] * knots[2] * knots[4] - knots[1] * knots[3] * knots[4] + square(knots[2]) * knots[4] - knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) + knots[3] * square(knots[4]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); - constants.push_back(c3); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[8] = c0; + constants[9] = c1; + constants[10] = c2; + constants[11] = c3; c0 = coefficient * (cube(knots[4]) / (-knots[1] * knots[2] * knots[3] + knots[1] * knots[2] * knots[4] + @@ -297,10 +309,14 @@ uf3_bspline_basis3::uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double knots[1] * knots[3] * knots[4] - knots[1] * square(knots[4]) + knots[2] * knots[3] * knots[4] - knots[2] * square(knots[4]) - knots[3] * square(knots[4]) + cube(knots[4]))); - constants.push_back(c0); - constants.push_back(c1); - constants.push_back(c2); - constants.push_back(c3); + //constants.push_back(c0); + //constants.push_back(c1); + //constants.push_back(c2); + //constants.push_back(c3); + constants[12] = c0; + constants[13] = c1; + constants[14] = c2; + constants[15] = c3; } uf3_bspline_basis3::~uf3_bspline_basis3() {} @@ -333,7 +349,7 @@ double uf3_bspline_basis3::memory_usage() { double bytes = 0; - bytes += (double)constants.size()*sizeof(double); + bytes += (double)16*sizeof(double); return bytes; } diff --git a/src/ML-UF3/uf3_bspline_basis3.h b/src/ML-UF3/uf3_bspline_basis3.h index 099a2302c7..70e1bbd2aa 100644 --- a/src/ML-UF3/uf3_bspline_basis3.h +++ b/src/ML-UF3/uf3_bspline_basis3.h @@ -29,7 +29,7 @@ class uf3_bspline_basis3 { public: uf3_bspline_basis3(LAMMPS *ulmp, const double *knots, double coefficient); ~uf3_bspline_basis3(); - std::vector constants; + double constants[16] = {}; double eval0(double, double, double); double eval1(double, double, double); double eval2(double, double, double); From f02c65e12e15abaf89c26fc3f616437052a6c77e Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 18:59:49 -0400 Subject: [PATCH 080/258] Removed uf3_pair_bspline and uf3_triplet_bspline --- src/ML-UF3/uf3_pair_bspline.cpp | 213 ------------ src/ML-UF3/uf3_pair_bspline.h | 59 ---- src/ML-UF3/uf3_triplet_bspline.cpp | 508 ----------------------------- src/ML-UF3/uf3_triplet_bspline.h | 63 ---- 4 files changed, 843 deletions(-) delete mode 100644 src/ML-UF3/uf3_pair_bspline.cpp delete mode 100644 src/ML-UF3/uf3_pair_bspline.h delete mode 100644 src/ML-UF3/uf3_triplet_bspline.cpp delete mode 100644 src/ML-UF3/uf3_triplet_bspline.h diff --git a/src/ML-UF3/uf3_pair_bspline.cpp b/src/ML-UF3/uf3_pair_bspline.cpp deleted file mode 100644 index 92068d117d..0000000000 --- a/src/ML-UF3/uf3_pair_bspline.cpp +++ /dev/null @@ -1,213 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "uf3_pair_bspline.h" - -#include "uf3_bspline_basis2.h" -#include "uf3_bspline_basis3.h" - -#include "utils.h" -#include "error.h" -#include - -using namespace LAMMPS_NS; - -// Dummy constructor -uf3_pair_bspline::uf3_pair_bspline() {} - -// Constructor -// Passing vectors by reference -uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, - const std::vector &ucoeff_vect, - const int &uknot_spacing_type) -{ - lmp = ulmp; - knot_vect = uknot_vect; - coeff_vect = ucoeff_vect; - - knot_spacing_type = uknot_spacing_type; - if (knot_spacing_type==0){ - knot_spacing = knot_vect[4]-knot_vect[3]; - get_starting_index=&uf3_pair_bspline::get_starting_index_uniform; - } - else if (knot_spacing_type==1){ - knot_spacing = 0; - get_starting_index=&uf3_pair_bspline::get_starting_index_nonuniform; - } - - else - lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ - '1'(non-uniform knots)"); - - knot_vect_size = uknot_vect.size(); - coeff_vect_size = ucoeff_vect.size(); - - // Initialize B-Spline Basis Functions - for (int i = 0; i < knot_vect.size() - 4; i++) - bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); - - // Initialize Coefficients and Knots for Derivatives - // The last coefficient needs to be droped - for (int i = 0; i < coeff_vect_size - 1; i++) { - double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); - dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); - } - //What we have is a clamped bspline -->i.e value of the bspline curve at the - //knots with multiplicity equal to the degree of bspline is equal to the coefficient - // - //Therefore for the derivative bspline the very first and last knot needs to be droped - //to change their multiplicity from 4 (necessary condition for clamped cubic bspline) - //to 3 (necessary condition for clamped quadratic bspline) - // - //Also if the coeff vector size of decreases by 1 for the derivative bspline - //knots size needs to go down by 2 as ==> knots = coefficient + degree + 1 - for (int i = 1; i < knot_vect_size - 1; i++) dnknot_vect.push_back(knot_vect[i]); - - // Initialize B-Spline Derivative Basis Functions - for (int i = 0; i < dnknot_vect.size() - 3; i++) - dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); -} - -// Constructor -// Passing arrays -uf3_pair_bspline::uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, - const int uknot_array_size, - const double* ucoeff_array, - const int ucoeff_array_size, - const int uknot_spacing_type) -{ - lmp = ulmp; - - knot_vect = std::vector (uknot_array, uknot_array + uknot_array_size); - coeff_vect = std::vector (ucoeff_array, ucoeff_array + ucoeff_array_size); - - knot_spacing_type = uknot_spacing_type; - if (knot_spacing_type==0){ - knot_spacing = knot_vect[4]-knot_vect[3]; - get_starting_index=&uf3_pair_bspline::get_starting_index_uniform; - } - else if (knot_spacing_type==1){ - knot_spacing = 0; - get_starting_index=&uf3_pair_bspline::get_starting_index_nonuniform; - } - - else - lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ - '1'(non-uniform knots)"); - - knot_vect_size = uknot_array_size; - coeff_vect_size = ucoeff_array_size; - - // Initialize B-Spline Basis Functions - for (int i = 0; i < knot_vect.size() - 4; i++) - bspline_bases.push_back(uf3_bspline_basis3(lmp, &knot_vect[i], coeff_vect[i])); - - // Initialize Coefficients and Knots for Derivatives - // The last coefficient needs to be droped - for (int i = 0; i < coeff_vect_size - 1; i++) { - double dntemp4 = 3 / (knot_vect[i + 4] - knot_vect[i + 1]); - dncoeff_vect.push_back((coeff_vect[i + 1] - coeff_vect[i]) * dntemp4); - } - //What we have is a clamped bspline -->i.e value of the bspline curve at the - //knots with multiplicity equal to the degree of bspline is equal to the coefficient - // - //Therefore for the derivative bspline the very first and last knot needs to be droped - //to change their multiplicity from 4 (necessary condition for clamped cubic bspline) - //to 3 (necessary condition for clamped quadratic bspline) - // - //Also if the coeff vector size of decreases by 1 for the derivative bspline - //knots size needs to go down by 2 as ==> knots = coefficient + degree + 1 - for (int i = 1; i < knot_vect_size - 1; i++) dnknot_vect.push_back(knot_vect[i]); - - // Initialize B-Spline Derivative Basis Functions - for (int i = 0; i < dnknot_vect.size() - 3; i++) - dnbspline_bases.push_back(uf3_bspline_basis2(lmp, &dnknot_vect[i], dncoeff_vect[i])); -} - -uf3_pair_bspline::~uf3_pair_bspline() {} - -int uf3_pair_bspline::get_starting_index_uniform(double r) -{ - return 3+(int)((r-knot_vect[0])/knot_spacing); -} - -int uf3_pair_bspline::get_starting_index_nonuniform(double r) -{ - if (knot_vect.front() <= r && r < knot_vect.back()) { - //Determine the interval for value_rij - for (int i = 3; i < knot_vect_size - 1; ++i) { - if (knot_vect[i] <= r && r < knot_vect[i + 1]) { - return i; - } - } - } -} - -double *uf3_pair_bspline::eval(double r) -{ - - // Find knot starting position - - int start_index=(this->*get_starting_index)(r); - /*if (knot_vect.front() <= r && r < knot_vect.back()) { - //Determine the interval for value_rij - for (int i = 3; i < knot_vect_size - 1; ++i) { - if (knot_vect[i] <= r && r < knot_vect[i + 1]) { - start_index = i; - break; - } - } - }*/ - - int knot_affect_start = start_index - 3; - - double rsq = r * r; - double rth = rsq * r; - - // Calculate energy - - ret_val[0] = bspline_bases[knot_affect_start + 3].eval0(rth, rsq, r); - ret_val[0] += bspline_bases[knot_affect_start + 2].eval1(rth, rsq, r); - ret_val[0] += bspline_bases[knot_affect_start + 1].eval2(rth, rsq, r); - ret_val[0] += bspline_bases[knot_affect_start].eval3(rth, rsq, r); - - // Calculate force - - ret_val[1] = dnbspline_bases[knot_affect_start + 2].eval0(rsq, r); - ret_val[1] += dnbspline_bases[knot_affect_start + 1].eval1(rsq, r); - ret_val[1] += dnbspline_bases[knot_affect_start].eval2(rsq, r); - - return ret_val; -} - -double uf3_pair_bspline::memory_usage() -{ - double bytes = 0; - - bytes += (double)2*sizeof(int); //knot_vect_size, - //coeff_vect_size - bytes += (double)knot_vect.size()*sizeof(double); //knot_vect - bytes += (double)dnknot_vect.size()*sizeof(double); //dnknot_vect - bytes += (double)coeff_vect.size()*sizeof(double); //coeff_vect - bytes += (double)dncoeff_vect.size()*sizeof(double); //dncoeff_vect - - for (int i = 0; i < knot_vect.size() - 4; i++) - bytes += (double)bspline_bases[i].memory_usage(); //bspline_basis3 - - for (int i = 0; i < dnknot_vect.size() - 3; i++) - bytes += (double)dnbspline_bases[i].memory_usage(); //bspline_basis2 - - bytes += (double)2*sizeof(double); //ret_val - - return bytes; -} diff --git a/src/ML-UF3/uf3_pair_bspline.h b/src/ML-UF3/uf3_pair_bspline.h deleted file mode 100644 index 3f4fe696ef..0000000000 --- a/src/ML-UF3/uf3_pair_bspline.h +++ /dev/null @@ -1,59 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "pointers.h" - -#include "uf3_bspline_basis2.h" -#include "uf3_bspline_basis3.h" - -#include - -#ifndef UF3_PAIR_BSPLINE_H -#define UF3_PAIR_BSPLINE_H - -namespace LAMMPS_NS { - -class uf3_pair_bspline { - private: - int knot_vect_size, coeff_vect_size; - std::vector knot_vect, dnknot_vect; - std::vector coeff_vect, dncoeff_vect; - std::vector bspline_bases; - std::vector dnbspline_bases; - int get_starting_index_uniform(double), get_starting_index_nonuniform(double); - int (uf3_pair_bspline::*get_starting_index)(double); - //double knot_spacing=0; - LAMMPS *lmp; - - public: - // dummy constructor - uf3_pair_bspline(); - uf3_pair_bspline(LAMMPS *ulmp, const std::vector &uknot_vect, - const std::vector &ucoeff_vect, - const int &uknot_spacing_type); - - uf3_pair_bspline(LAMMPS *ulmp, const double* uknot_array, - const int uknot_array_size, - const double* ucoeff_array, - const int ucoeff_array_size, - const int uknot_spacing_type); - - ~uf3_pair_bspline(); - int knot_spacing_type; - double knot_spacing=0; - double ret_val[2]; - double *eval(double value_rij); - double memory_usage(); -}; -} // namespace LAMMPS_NS -#endif diff --git a/src/ML-UF3/uf3_triplet_bspline.cpp b/src/ML-UF3/uf3_triplet_bspline.cpp deleted file mode 100644 index 0527599965..0000000000 --- a/src/ML-UF3/uf3_triplet_bspline.cpp +++ /dev/null @@ -1,508 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "uf3_triplet_bspline.h" -#include "error.h" - -#include - -using namespace LAMMPS_NS; - -// Dummy constructor -uf3_triplet_bspline::uf3_triplet_bspline(){}; - -// Construct a new 3D B-Spline -uf3_triplet_bspline::uf3_triplet_bspline( - LAMMPS *ulmp, const std::vector> &uknot_matrix, - const std::vector>> &ucoeff_matrix, - const int &uknot_spacing_type) -{ - lmp = ulmp; - knot_matrix = uknot_matrix; - coeff_matrix = ucoeff_matrix; - - knot_spacing_type = uknot_spacing_type; - if (knot_spacing_type==0){ - knot_spacing_ij = knot_matrix[2][4]-knot_matrix[2][3]; - knot_spacing_ik = knot_matrix[1][4]-knot_matrix[1][3]; - knot_spacing_jk = knot_matrix[0][4]-knot_matrix[0][3]; - get_starting_index=&uf3_triplet_bspline::get_starting_index_uniform; - } - else if (knot_spacing_type==1){ - knot_spacing_ij = 0; - knot_spacing_ik = 0; - knot_spacing_jk = 0; - get_starting_index=&uf3_triplet_bspline::get_starting_index_nonuniform; - } - - else - lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ - '1'(non-uniform knots)"); - - knot_vect_size_ij = knot_matrix[2].size(); - knot_vect_size_ik = knot_matrix[1].size(); - knot_vect_size_jk = knot_matrix[0].size(); - - int resolution_ij = knot_vect_size_ij - 4; - int resolution_ik = knot_vect_size_ik - 4; - int resolution_jk = knot_vect_size_jk - 4; - - // Cache Spline Basis Functions - for (int l = 0; l < resolution_ij; l++) { - bsplines_ij.push_back(uf3_bspline_basis3(lmp, &knot_matrix[2][l], 1)); - } - - for (int l = 0; l < resolution_ik; l++) { - // Reuse jk Basis if Knots match - if (knot_matrix[1][l] == knot_matrix[2][l] && knot_matrix[1][l + 1] == knot_matrix[2][l + 1] && - knot_matrix[1][l + 2] == knot_matrix[2][l + 2] && - knot_matrix[1][l + 3] == knot_matrix[2][l + 3]) - bsplines_ik.push_back(bsplines_ij[l]); - else - bsplines_ik.push_back(uf3_bspline_basis3(lmp, &knot_matrix[1][l], 1)); - } - - for (int l = 0; l < resolution_jk; l++) { - bsplines_jk.push_back(uf3_bspline_basis3(lmp, &knot_matrix[0][l], 1)); - } - - // Initialize Coefficients for Derivatives - for (int i = 0; i < coeff_matrix.size(); i++) { - std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_matrix[0].size(); j++) { - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size() - 1; k++) { - double dntemp4 = 3 / (knot_matrix[0][k + 4] - knot_matrix[0][k + 1]); - dncoeff_vect.push_back((coeff_matrix[i][j][k + 1] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_jk.push_back(dncoeff_vect2); - } - - for (int i = 0; i < coeff_matrix.size(); i++) { - std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_matrix[0].size() - 1; j++) { - double dntemp4 = 3 / (knot_matrix[1][j + 4] - knot_matrix[1][j + 1]); - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size(); k++) { - dncoeff_vect.push_back((coeff_matrix[i][j + 1][k] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_ik.push_back(dncoeff_vect2); - } - - for (int i = 0; i < coeff_matrix.size() - 1; i++) { - std::vector> dncoeff_vect2; - double dntemp4 = 3 / (knot_matrix[2][i + 4] - knot_matrix[2][i + 1]); - for (int j = 0; j < coeff_matrix[0].size(); j++) { - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size(); k++) { - dncoeff_vect.push_back((coeff_matrix[i + 1][j][k] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_ij.push_back(dncoeff_vect2); - } - - std::vector> dnknot_matrix; - for (int i = 0; i < knot_matrix.size(); i++) { - std::vector dnknot_vect; - for (int j = 1; j < knot_matrix[0].size() - 1; j++) { - dnknot_vect.push_back(knot_matrix[i][j]); - } - dnknot_matrix.push_back(dnknot_vect); - } - - // Cache Derivative Spline Basis Functions - for (int l = 0; l < resolution_ij - 1; l++) { - dnbsplines_ij.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[2][l], 1)); - } - - for (int l = 0; l < resolution_ik - 1; l++) { - // Reuse jk Basis if Knots match - if (dnknot_matrix[1][l] == dnknot_matrix[2][l] && - dnknot_matrix[1][l + 1] == dnknot_matrix[2][l + 1] && - dnknot_matrix[1][l + 2] == dnknot_matrix[2][l + 2]) - dnbsplines_ik.push_back(dnbsplines_ij[l]); - else - dnbsplines_ik.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[1][l], 1)); - } - - for (int l = 0; l < resolution_jk - 1; l++) { - dnbsplines_jk.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[0][l], 1)); - } -} - -// Construct a new 3D B-Spline from arrays -uf3_triplet_bspline::uf3_triplet_bspline( - LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, - double ***ucoeff_array, const int *ucoeff_array_size, - const int &uknot_spacing_type) -{ - lmp = ulmp; - - knot_matrix.resize(3); - //utils::logmesg(lmp, "knot_matrix dim = {} {} {}\nknots = ",uknot_array_size[0], - // uknot_array_size[1], uknot_array_size[2]); - for (int i = 0; i < 3; i++) { - knot_matrix[i].resize(uknot_array_size[i]); - //utils::logmesg(lmp, "{}= ",i); - for (int j = 0; j < uknot_array_size[i]; j++) { - //utils::logmesg(lmp, "{} ", uknot_array[i][j]); - knot_matrix[i][j] = uknot_array[i][j]; - } - //utils::logmesg(lmp,"\n"); - } - - coeff_matrix.resize(ucoeff_array_size[0]); - for (int i = 0; i < ucoeff_array_size[0]; i++) { - coeff_matrix[i].resize(ucoeff_array_size[1]); - for (int j = 0; j < ucoeff_array_size[1]; j++) { - coeff_matrix[i][j].resize(ucoeff_array_size[2]); - for (int k = 0; k < ucoeff_array_size[2]; k++){ - coeff_matrix[i][j][k] = ucoeff_array[i][j][k]; - } - } - } - - knot_spacing_type = uknot_spacing_type; - if (knot_spacing_type==0){ - knot_spacing_ij = knot_matrix[2][4]-knot_matrix[2][3]; - knot_spacing_ik = knot_matrix[1][4]-knot_matrix[1][3]; - knot_spacing_jk = knot_matrix[0][4]-knot_matrix[0][3]; - get_starting_index=&uf3_triplet_bspline::get_starting_index_uniform; - } - else if (knot_spacing_type==1){ - knot_spacing_ij = 0; - knot_spacing_ik = 0; - knot_spacing_jk = 0; - get_starting_index=&uf3_triplet_bspline::get_starting_index_nonuniform; - } - - else - lmp->error->all(FLERR, "UF3: Expected either '0'(uniform-knots) or \n\ - '1'(non-uniform knots)"); - - knot_vect_size_ij = knot_matrix[2].size(); - knot_vect_size_ik = knot_matrix[1].size(); - knot_vect_size_jk = knot_matrix[0].size(); - - int resolution_ij = knot_vect_size_ij - 4; - int resolution_ik = knot_vect_size_ik - 4; - int resolution_jk = knot_vect_size_jk - 4; - - // Cache Spline Basis Functions - for (int l = 0; l < resolution_ij; l++) { - bsplines_ij.push_back(uf3_bspline_basis3(lmp, &knot_matrix[2][l], 1)); - } - - for (int l = 0; l < resolution_ik; l++) { - // Reuse jk Basis if Knots match - if (knot_matrix[1][l] == knot_matrix[2][l] && knot_matrix[1][l + 1] == knot_matrix[2][l + 1] && - knot_matrix[1][l + 2] == knot_matrix[2][l + 2] && - knot_matrix[1][l + 3] == knot_matrix[2][l + 3]) - bsplines_ik.push_back(bsplines_ij[l]); - else - bsplines_ik.push_back(uf3_bspline_basis3(lmp, &knot_matrix[1][l], 1)); - } - - for (int l = 0; l < resolution_jk; l++) { - bsplines_jk.push_back(uf3_bspline_basis3(lmp, &knot_matrix[0][l], 1)); - } - - // Initialize Coefficients for Derivatives - for (int i = 0; i < coeff_matrix.size(); i++) { - std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_matrix[0].size(); j++) { - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size() - 1; k++) { - double dntemp4 = 3 / (knot_matrix[0][k + 4] - knot_matrix[0][k + 1]); - dncoeff_vect.push_back((coeff_matrix[i][j][k + 1] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_jk.push_back(dncoeff_vect2); - } - - for (int i = 0; i < coeff_matrix.size(); i++) { - std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_matrix[0].size() - 1; j++) { - double dntemp4 = 3 / (knot_matrix[1][j + 4] - knot_matrix[1][j + 1]); - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size(); k++) { - dncoeff_vect.push_back((coeff_matrix[i][j + 1][k] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_ik.push_back(dncoeff_vect2); - } - - for (int i = 0; i < coeff_matrix.size() - 1; i++) { - std::vector> dncoeff_vect2; - double dntemp4 = 3 / (knot_matrix[2][i + 4] - knot_matrix[2][i + 1]); - for (int j = 0; j < coeff_matrix[0].size(); j++) { - std::vector dncoeff_vect; - for (int k = 0; k < coeff_matrix[0][0].size(); k++) { - dncoeff_vect.push_back((coeff_matrix[i + 1][j][k] - coeff_matrix[i][j][k]) * dntemp4); - } - dncoeff_vect2.push_back(dncoeff_vect); - } - dncoeff_matrix_ij.push_back(dncoeff_vect2); - } - - std::vector> dnknot_matrix; - for (int i = 0; i < knot_matrix.size(); i++) { - std::vector dnknot_vect; - for (int j = 1; j < knot_matrix[0].size() - 1; j++) { - dnknot_vect.push_back(knot_matrix[i][j]); - } - dnknot_matrix.push_back(dnknot_vect); - } - - // Cache Derivative Spline Basis Functions - for (int l = 0; l < resolution_ij - 1; l++) { - dnbsplines_ij.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[2][l], 1)); - } - - for (int l = 0; l < resolution_ik - 1; l++) { - // Reuse jk Basis if Knots match - if (dnknot_matrix[1][l] == dnknot_matrix[2][l] && - dnknot_matrix[1][l + 1] == dnknot_matrix[2][l + 1] && - dnknot_matrix[1][l + 2] == dnknot_matrix[2][l + 2]) - dnbsplines_ik.push_back(dnbsplines_ij[l]); - else - dnbsplines_ik.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[1][l], 1)); - } - - for (int l = 0; l < resolution_jk - 1; l++) { - dnbsplines_jk.push_back(uf3_bspline_basis2(lmp, &dnknot_matrix[0][l], 1)); - } -} - - -// Destructor -uf3_triplet_bspline::~uf3_triplet_bspline() {} - -// Evaluate 3D B-Spline value -double *uf3_triplet_bspline::eval(double value_rij, double value_rik, double value_rjk) -{ - - // Find starting knots - - //int iknot_ij = starting_knot(knot_matrix[2], knot_vect_size_ij, value_rij) - 3; - //int iknot_ik = starting_knot(knot_matrix[1], knot_vect_size_ik, value_rik) - 3; - //int iknot_jk = starting_knot(knot_matrix[0], knot_vect_size_jk, value_rjk) - 3; - int iknot_ij = (this->*get_starting_index)(knot_matrix[2], knot_vect_size_ij, value_rij,knot_spacing_ij) - 3; - int iknot_ik = (this->*get_starting_index)(knot_matrix[1], knot_vect_size_ik, value_rik,knot_spacing_ik) - 3; - int iknot_jk = (this->*get_starting_index)(knot_matrix[0], knot_vect_size_jk, value_rjk,knot_spacing_jk) - 3; - - double rsq_ij = value_rij * value_rij; - double rsq_ik = value_rik * value_rik; - double rsq_jk = value_rjk * value_rjk; - double rth_ij = rsq_ij * value_rij; - double rth_ik = rsq_ik * value_rik; - double rth_jk = rsq_jk * value_rjk; - - // Calculate energies - - double basis_ij[4]; - basis_ij[0] = bsplines_ij[iknot_ij].eval3(rth_ij, rsq_ij, value_rij); - basis_ij[1] = bsplines_ij[iknot_ij + 1].eval2(rth_ij, rsq_ij, value_rij); - basis_ij[2] = bsplines_ij[iknot_ij + 2].eval1(rth_ij, rsq_ij, value_rij); - basis_ij[3] = bsplines_ij[iknot_ij + 3].eval0(rth_ij, rsq_ij, value_rij); - - double basis_ik[4]; - basis_ik[0] = bsplines_ik[iknot_ik].eval3(rth_ik, rsq_ik, value_rik); - basis_ik[1] = bsplines_ik[iknot_ik + 1].eval2(rth_ik, rsq_ik, value_rik); - basis_ik[2] = bsplines_ik[iknot_ik + 2].eval1(rth_ik, rsq_ik, value_rik); - basis_ik[3] = bsplines_ik[iknot_ik + 3].eval0(rth_ik, rsq_ik, value_rik); - - double basis_jk[4]; - basis_jk[0] = bsplines_jk[iknot_jk].eval3(rth_jk, rsq_jk, value_rjk); - basis_jk[1] = bsplines_jk[iknot_jk + 1].eval2(rth_jk, rsq_jk, value_rjk); - basis_jk[2] = bsplines_jk[iknot_jk + 2].eval1(rth_jk, rsq_jk, value_rjk); - basis_jk[3] = bsplines_jk[iknot_jk + 3].eval0(rth_jk, rsq_jk, value_rjk); - - ret_val[0] = 0; - ret_val[1] = 0; - ret_val[2] = 0; - ret_val[3] = 0; - - for (int i = 0; i < 4; i++) { - const double basis_iji = basis_ij[i]; // prevent repeated access of same memory location - for (int j = 0; j < 4; j++) { - const double factor = basis_iji * basis_ik[j]; // prevent repeated access of same memory location - const double* slice = &coeff_matrix[i + iknot_ij][j + iknot_ik][iknot_jk]; // declare a contigues 1D slice of memory - double tmp[4]; // declare tmp array that holds the 4 tmp values so the can be computed simultaniously in 4 separate registeres. - tmp[0] = slice[0] * basis_jk[0]; - tmp[1] = slice[1] * basis_jk[1]; - tmp[2] = slice[2] * basis_jk[2]; - tmp[3] = slice[3] * basis_jk[3]; - double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; - ret_val[0] += factor * sum; // use 1 fused multiply-add (FMA) - } - } - - // Calculate forces - - double dnbasis_ij[4]; - dnbasis_ij[0] = dnbsplines_ij[iknot_ij].eval2(rsq_ij, value_rij); - dnbasis_ij[1] = dnbsplines_ij[iknot_ij + 1].eval1(rsq_ij, value_rij); - dnbasis_ij[2] = dnbsplines_ij[iknot_ij + 2].eval0(rsq_ij, value_rij); - dnbasis_ij[3] = 0; - - double dnbasis_ik[4]; - dnbasis_ik[0] = dnbsplines_ik[iknot_ik].eval2(rsq_ik, value_rik); - dnbasis_ik[1] = dnbsplines_ik[iknot_ik + 1].eval1(rsq_ik, value_rik); - dnbasis_ik[2] = dnbsplines_ik[iknot_ik + 2].eval0(rsq_ik, value_rik); - dnbasis_ik[3] = 0; - - double dnbasis_jk[4]; - dnbasis_jk[0] = dnbsplines_jk[iknot_jk].eval2(rsq_jk, value_rjk); - dnbasis_jk[1] = dnbsplines_jk[iknot_jk + 1].eval1(rsq_jk, value_rjk); - dnbasis_jk[2] = dnbsplines_jk[iknot_jk + 2].eval0(rsq_jk, value_rjk); - dnbasis_jk[3] = 0; - - for (int i = 0; i < 3; i++) { - const double dnbasis_iji = dnbasis_ij[i]; - for (int j = 0; j < 4; j++) { - const double factor = dnbasis_iji * basis_ik[j]; - const double* slice = &dncoeff_matrix_ij[iknot_ij + i][iknot_ik + j][iknot_jk]; - double tmp[4]; - tmp[0] = slice[0] * basis_jk[0]; - tmp[1] = slice[1] * basis_jk[1]; - tmp[2] = slice[2] * basis_jk[2]; - tmp[3] = slice[3] * basis_jk[3]; - double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; - ret_val[1] += factor * sum; - } - } - - for (int i = 0; i < 4; i++) { - const double basis_iji = basis_ij[i]; - for (int j = 0; j < 3; j++) { - const double factor = basis_iji * dnbasis_ik[j]; - const double* slice = &dncoeff_matrix_ik[iknot_ij + i][iknot_ik + j][iknot_jk]; - double tmp[4]; - tmp[0] = slice[0] * basis_jk[0]; - tmp[1] = slice[1] * basis_jk[1]; - tmp[2] = slice[2] * basis_jk[2]; - tmp[3] = slice[3] * basis_jk[3]; - double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; - ret_val[2] += factor * sum; - } - } - - for (int i = 0; i < 4; i++) { - const double basis_iji = basis_ij[i]; - for (int j = 0; j < 4; j++) { - const double factor = basis_iji * basis_ik[j]; - const double* slice = &dncoeff_matrix_jk[iknot_ij + i][iknot_ik + j][iknot_jk]; - double tmp[3]; - tmp[0] = slice[0] * dnbasis_jk[0]; - tmp[1] = slice[1] * dnbasis_jk[1]; - tmp[2] = slice[2] * dnbasis_jk[2]; - double sum = tmp[0] + tmp[1] + tmp[2]; - ret_val[3] += factor * sum; - } - } - - return ret_val; -} - -// Find starting knot for spline evaluation - -int uf3_triplet_bspline::starting_knot(const std::vector knot_vect, int knot_vect_size, - double r) -{ - if (knot_vect.front() <= r && r < knot_vect.back()) { - for (int i = 3; i < knot_vect_size - 1; i++) { - if (knot_vect[i] <= r && r < knot_vect[i + 1]) return i; - } - } - - return 0; -} - -int uf3_triplet_bspline::get_starting_index_uniform(const std::vector knot_vect, int knot_vect_size, - double r, double knot_spacing) -{ - return 3+(int)((r-knot_vect[0])/knot_spacing); -} - -int uf3_triplet_bspline::get_starting_index_nonuniform(const std::vector knot_vect, int knot_vect_size, - double r, double knot_spacing) -{ - if (knot_vect.front() <= r && r < knot_vect.back()) { - //Determine the interval for value_rij - for (int i = 3; i < knot_vect_size - 1; ++i) { - if (knot_vect[i] <= r && r < knot_vect[i + 1]) { - return i; - } - } - } - return -1; -} - -double uf3_triplet_bspline::memory_usage() -{ - double bytes = 0; - - bytes += (double) 3*sizeof(int); //knot_vect_size_ij, - //knot_vect_size_ik, - //knot_vect_size_jk; - - for (int i=0; i - -#ifndef UF3_TRIPLET_BSPLINE_H -#define UF3_TRIPLET_BSPLINE_H - -namespace LAMMPS_NS { -class uf3_triplet_bspline { - private: - LAMMPS *lmp; - int knot_vect_size_ij, knot_vect_size_ik, knot_vect_size_jk; - std::vector>> coeff_matrix, dncoeff_matrix_ij, dncoeff_matrix_ik, - dncoeff_matrix_jk; - std::vector> knot_matrix; - std::vector bsplines_ij, bsplines_ik, bsplines_jk; - std::vector dnbsplines_ij, dnbsplines_ik, dnbsplines_jk; - int get_starting_index_uniform(const std::vector, int, double, double); - int get_starting_index_nonuniform(const std::vector, int, double, double); - int (uf3_triplet_bspline::*get_starting_index)(const std::vector, int, double, double); - //double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; - //double _alignvar(, 8) ret_val[4]; // Force memory alignment on 8 byte boundaries - double ret_val[4]; - - int starting_knot(const std::vector, int, double); - - public: - //Dummy Constructor - uf3_triplet_bspline(); - uf3_triplet_bspline(LAMMPS *ulmp, const std::vector> &uknot_matrix, - const std::vector>> &ucoeff_matrix, - const int &uknot_spacing_type); - - uf3_triplet_bspline(LAMMPS *ulmp, double **uknot_array, const int *uknot_array_size, - double ***ucoeff_array, const int *ucoeff_array_size, - const int &uknot_spacing_type); - - ~uf3_triplet_bspline(); - int knot_spacing_type; - double knot_spacing_ij=0,knot_spacing_ik=0,knot_spacing_jk=0; - double *eval(double value_rij, double value_rik, double value_rjk); - - double memory_usage(); -}; -} // namespace LAMMPS_NS -#endif From 5f2cae0e088ffa7f167eb2621e5fcfbc73a2eafe Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 19:00:43 -0400 Subject: [PATCH 081/258] Commented out the uniform knot spacing logic as for more than 1 processors was getting some weird errors. Deleted commented (dead) code. Updated the memory_usage function. Reordered some functions to refelect the calling order --- src/ML-UF3/pair_uf3.cpp | 1152 ++++++--------------------------------- 1 file changed, 159 insertions(+), 993 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index b1bacf09e6..1f306b5204 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -36,18 +36,6 @@ #include #include -namespace LAMMPS_NS{ - /*struct UF3Impl { - - //std::vector>> n2b_knot, n2b_coeff; - //std::vector>>>> n3b_knot_matrix; - //std::unordered_map>>> n3b_coeff_matrix; - std::vector> UFBS2b; - std::vector>> UFBS3b; - - };*/ -} - using namespace LAMMPS_NS; using MathConst::THIRD; @@ -56,35 +44,23 @@ using MathConst::THIRD; PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr), - knot_spacing_2b(nullptr), knot_spacing_3b(nullptr) + knot_spacing_2b(nullptr), knot_spacing_3b(nullptr), n2b_knots_array(nullptr), + n2b_coeff_array(nullptr), n2b_knots_array_size(nullptr), + n2b_coeff_array_size(nullptr), cached_constants_2b(nullptr), + cached_constants_2b_deri(nullptr), map_3b(nullptr), n3b_knots_array(nullptr), + n3b_coeff_array(nullptr), n3b_knots_array_size(nullptr), + n3b_coeff_array_size(nullptr), coeff_for_der_jk(nullptr), + coeff_for_der_ik(nullptr), coeff_for_der_ij(nullptr), + cached_constants_3b(nullptr), cached_constants_3b_deri(nullptr), + neighshort(nullptr) { - //uf3_impl = new UF3Impl; single_enable = 1; // 1 if single() routine exists one_coeff = 1; // 1 if allows only one coeff * * call restartinfo = 0; // 1 if pair style writes restart info - maxshort = 10; - neighshort = nullptr; + maxshort = 20; centroidstressflag = CENTROID_AVAIL; manybody_flag = 1; bsplines_created = 0; - - n2b_knots_array = nullptr; - n2b_coeff_array = nullptr; - n2b_knots_array_size = nullptr; - n2b_coeff_array_size = nullptr; - cached_constants_2b = nullptr; - cached_constants_2b_deri = nullptr; - - map_3b = nullptr; - n3b_knots_array = nullptr; - n3b_coeff_array = nullptr; - n3b_knots_array_size = nullptr; - n3b_coeff_array_size = nullptr; - coeff_for_der_jk = nullptr; - coeff_for_der_ik = nullptr; - coeff_for_der_ij = nullptr; - cached_constants_3b = nullptr; - cached_constants_3b_deri = nullptr; } /* ---------------------------------------------------------------------- */ @@ -125,7 +101,6 @@ PairUF3::~PairUF3() memory->destroy(cached_constants_3b_deri); } } - //delete uf3_impl; } /* ---------------------------------------------------------------------- @@ -144,14 +119,9 @@ void PairUF3::settings(int narg, char **arg) if (nbody_flag == 2) { pot_3b = false; manybody_flag = 0; - n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; - tot_pot_files = n2body_pot_files; } else if (nbody_flag == 3) { pot_3b = true; single_enable = 0; - n2body_pot_files = num_of_elements * (num_of_elements + 1) / 2; - n3body_pot_files = num_of_elements * (num_of_elements * (num_of_elements + 1) / 2); - tot_pot_files = n2body_pot_files + n3body_pot_files; } else error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag); @@ -172,116 +142,7 @@ void PairUF3::coeff(int narg, char **arg) if (comm->me == 0) uf3_read_unified_pot_file(arg[2]); communicate(); - //if (narg != 3 && narg != 5) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); - /*int ilo, ihi, jlo, jhi, klo, khi; - if (narg == 3) { - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) uf3_read_pot_file(i, j, arg[2]); - } - } else if (narg == 5) { - utils::bounds(FLERR, arg[1], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[2], 1, atom->ntypes, jlo, jhi, error); - utils::bounds(FLERR, arg[3], 1, atom->ntypes, klo, khi, error); - if (!utils::strmatch(arg[0], "^3b$")) - error->all(FLERR, "Pair style uf3 3-body terms require the first argument to be 3b"); - - for (int i = ilo; i <= ihi; i++) { - for (int j = jlo; j <= jhi; j++) { - for (int k = MAX(klo, jlo); k <= khi; k++) uf3_read_pot_file(i, j, k, arg[4]); - } - } - }*/ -} - -//Broadcast data read from potential file to all processors -void PairUF3::communicate() -{ - const int num_of_elements = atom->ntypes; - MPI_Bcast(&cut[0][0], (num_of_elements + 1)*(num_of_elements + 1), - MPI_DOUBLE, 0, world); - - MPI_Bcast(&n2b_knots_array_size[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - MPI_Bcast(&n2b_coeff_array_size[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - - MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); - MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); - - if (pot_3b){ - MPI_Bcast(&cut_3b_list[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); - - MPI_Bcast(&cut_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_DOUBLE, 0, world); - - MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b*3, - MPI_INT, 0, world); - MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b*3, - MPI_INT, 0, world); - - MPI_Bcast(&max_num_knots_3b, 1, MPI_INT, 0, world); - MPI_Bcast(&max_num_coeff_3b, 1, MPI_INT, 0, world); - } - - if (comm->me != 0) { - memory->destroy(n2b_knots_array); - memory->destroy(n2b_coeff_array); - - memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, - max_num_knots_2b, "pair:n2b_knots_array"); - memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, "pair:n2b_coeff_array"); - if (pot_3b) { - memory->destroy(n3b_knots_array); - memory->destroy(n3b_coeff_array); - - memory->create(n3b_knots_array, tot_interaction_count_3b, 3, - max_num_knots_3b, "pair:n3b_knots_array"); - - memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); - } - } - - MPI_Bcast(&knot_spacing_type_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - - MPI_Bcast(&knot_spacing_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - - MPI_Bcast(&n2b_knots_array[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); - MPI_Bcast(&n2b_coeff_array[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*max_num_coeff_2b, MPI_DOUBLE, 0, world); - - MPI_Bcast(&setflag[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - - if (pot_3b) { - MPI_Bcast(&knot_spacing_type_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_INT, 0, world); - - MPI_Bcast(&knot_spacing_3b[0][0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, - MPI_INT, 0, world); - MPI_Bcast(&n3b_knots_array[0][0][0], - tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); - MPI_Bcast(&n3b_coeff_array[0][0][0][0], - tot_interaction_count_3b*max_num_coeff_3b*max_num_coeff_3b*max_num_coeff_3b, - MPI_DOUBLE, 0, world); - MPI_Bcast(&setflag_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_INT, 0, world); - MPI_Bcast(&min_cut_3b[0][0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, - MPI_DOUBLE, 0, world); - } } void PairUF3::allocate() @@ -314,15 +175,6 @@ void PairUF3::allocate() memory->create(n2b_coeff_array_size, num_of_elements + 1, num_of_elements + 1, "pair:n2b_coeff_array_size"); - // Contains knot_vect of 2-body potential for type i and j - //uf3_impl->n2b_knot.resize(num_of_elements + 1); - //uf3_impl->n2b_coeff.resize(num_of_elements + 1); - /*uf3_impl->UFBS2b.resize(num_of_elements + 1); - for (int i = 1; i < num_of_elements + 1; i++) { - //uf3_impl->n2b_knot[i].resize(num_of_elements + 1); - //uf3_impl->n2b_coeff[i].resize(num_of_elements + 1); - uf3_impl->UFBS2b[i].resize(num_of_elements + 1); - }*/ if (pot_3b) { // Contains info about wether UF potential were found for type i, j and k memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, @@ -373,16 +225,6 @@ void PairUF3::allocate() memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, "pair:n3b_coeff_array_size"); - //uf3_impl->n3b_knot_matrix.resize(num_of_elements + 1); - /*uf3_impl->UFBS3b.resize(num_of_elements + 1); - for (int i = 1; i < num_of_elements + 1; i++) { - //uf3_impl->n3b_knot_matrix[i].resize(num_of_elements + 1); - uf3_impl->UFBS3b[i].resize(num_of_elements + 1); - for (int j = 1; j < num_of_elements + 1; j++) { - //uf3_impl->n3b_knot_matrix[i][j].resize(num_of_elements + 1); - uf3_impl->UFBS3b[i][j].resize(num_of_elements + 1); - } - }*/ memory->create(neighshort, maxshort, "pair:neighshort"); } @@ -484,13 +326,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //cut is used in init_one which is called by pair.cpp at line 267 //where the return of init_one is squared - cut[itype][jtype] = fp3rd_line.next_double(); //MPI_Bcast + cut[itype][jtype] = fp3rd_line.next_double(); cut[jtype][itype] = cut[itype][jtype]; int num_knots_2b = fp3rd_line.next_int(); - n2b_knots_array_size[itype][jtype] = num_knots_2b; //MPI_Bcast - n2b_knots_array_size[jtype][itype] = num_knots_2b; //MPI_Bcast - max_num_knots_2b = std::max(max_num_knots_2b, num_knots_2b); //MPI_Bcast + n2b_knots_array_size[itype][jtype] = num_knots_2b; + n2b_knots_array_size[jtype][itype] = num_knots_2b; + max_num_knots_2b = std::max(max_num_knots_2b, num_knots_2b); //skip next line txtfilereader.skip_line(); @@ -502,9 +344,9 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp5th_line(temp_line); int num_coeff_2b = fp5th_line.next_int(); - n2b_coeff_array_size[itype][jtype] = num_coeff_2b; //MPI_Bcast - n2b_coeff_array_size[jtype][itype] = num_coeff_2b; //MPI_Bcast - max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); //MPI_Bcast + n2b_coeff_array_size[itype][jtype] = num_coeff_2b; + n2b_coeff_array_size[jtype][itype] = num_coeff_2b; + max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); } } else if ((nbody_on_file == "3B") && (pot_3b)) { @@ -583,28 +425,28 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) element1, element2, element3); cut_3b_list[itype][jtype] = - std::max(cut3b_rij, cut_3b_list[itype][jtype]); //MPI_Bcast + std::max(cut3b_rij, cut_3b_list[itype][jtype]); cut_3b_list[itype][ktype] = - std::max(cut_3b_list[itype][ktype], cut3b_rik); //MPI_Bcast + std::max(cut_3b_list[itype][ktype], cut3b_rik); - cut_3b[itype][jtype][ktype] = cut3b_rij; //MPI_Bcast - cut_3b[itype][ktype][jtype] = cut3b_rik; //MPI_Bcast + cut_3b[itype][jtype][ktype] = cut3b_rij; + cut_3b[itype][ktype][jtype] = cut3b_rik; int num_knots_3b_jk = fp3rd_line.next_int(); int num_knots_3b_ik = fp3rd_line.next_int(); int num_knots_3b_ij = fp3rd_line.next_int(); - n3b_knots_array_size[map_3b[itype][jtype][ktype]][0] = num_knots_3b_jk; //MPI_Bcast + n3b_knots_array_size[map_3b[itype][jtype][ktype]][0] = num_knots_3b_jk; n3b_knots_array_size[map_3b[itype][jtype][ktype]][1] = num_knots_3b_ik; n3b_knots_array_size[map_3b[itype][jtype][ktype]][2] = num_knots_3b_ij; - n3b_knots_array_size[map_3b[itype][ktype][jtype]][0] = num_knots_3b_jk; //MPI_Bcast + n3b_knots_array_size[map_3b[itype][ktype][jtype]][0] = num_knots_3b_jk; n3b_knots_array_size[map_3b[itype][ktype][jtype]][1] = num_knots_3b_ij; n3b_knots_array_size[map_3b[itype][ktype][jtype]][2] = num_knots_3b_ik; max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_jk); max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ik); - max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ij); //MPI_Bcast + max_num_knots_3b = std::max(max_num_knots_3b, num_knots_3b_ij); //skip next 3 line txtfilereader.skip_line(); @@ -630,7 +472,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) int coeff_matrix_dim2 = fp7th_line.next_int(); int coeff_matrix_dim3 = fp7th_line.next_int(); - n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0] = coeff_matrix_dim1; //MPI_Bcast + n3b_coeff_array_size[map_3b[itype][jtype][ktype]][0] = coeff_matrix_dim1; n3b_coeff_array_size[map_3b[itype][jtype][ktype]][1] = coeff_matrix_dim2; n3b_coeff_array_size[map_3b[itype][jtype][ktype]][2] = coeff_matrix_dim3; @@ -653,11 +495,9 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) } //if of #UF3 POT line_counter++; } // while - //fclose(fp); //Create knot and coeff arrays if (max_num_knots_2b > 0) { - //if (comm->me == 0) memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, "pair:n2b_knots_array"); } @@ -703,16 +543,6 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //Go through the file again and fill knot and coeff arrays //while loop to read the data - //if (true) { - /*FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) - error->all(FLERR, - "Cannot open UF3 potential file {}: {}", - potf_name, utils::getsyserror()); - - TextFileReader txtfilereader(fp, "UF3:POTFP"); - txtfilereader.ignore_comments = false; - char *line;*/ while((line = txtfilereader.next_line(1))){ Tokenizer line_token(line); @@ -749,7 +579,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //uk or nk? std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { - knot_spacing_type_2b[itype][jtype] = 0; //MPI_Bcast + knot_spacing_type_2b[itype][jtype] = 0; knot_spacing_type_2b[jtype][itype] = 0; } else if (knot_type == "nk") { knot_spacing_type_2b[itype][jtype] = 1; @@ -775,7 +605,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "numbers", num_knots_2b,fp4th_line.count()); for (int k = 0; k < num_knots_2b; k++) { - n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); //MPI_Bcast + n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; } @@ -798,7 +628,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "numbers", num_knots_2b,fp4th_line.count()); for (int k = 0; k < num_of_coeff_2b; k++) { - n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); //MPI_Bcast + n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); n2b_coeff_array[jtype][itype][k] = n2b_coeff_array[itype][jtype][k]; } @@ -808,7 +638,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "coeff data nknots!=ncoeffs + 3 + 1", element1, element2); - setflag[itype][jtype] = 1; //MPI_Bcast + setflag[itype][jtype] = 1; setflag[jtype][itype] = 1; } } @@ -846,7 +676,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //uk or nk? std::string knot_type = fp2nd_line.next_string(); if (knot_type == "uk") { - knot_spacing_type_3b[itype][jtype][ktype] = 0; //MPI_Bcast + knot_spacing_type_3b[itype][jtype][ktype] = 0; knot_spacing_type_3b[itype][ktype][jtype] = 0; } else if (knot_type == "nk") { knot_spacing_type_3b[itype][jtype][ktype] = 1; @@ -876,13 +706,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int i = 0; i < num_knots_3b_jk; i++) { n3b_knots_array[map_3b[itype][jtype][ktype]][0][i] = - fp4th_line.next_double(); //MPI_Bcast + fp4th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][0][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][0][i]; } min_cut_3b[itype][jtype][ktype][0] = - n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; //MPI_Bcast + n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; min_cut_3b[itype][ktype][jtype][0] = n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; @@ -903,7 +733,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int i = 0; i < num_knots_3b_ik; i++) { n3b_knots_array[map_3b[itype][jtype][ktype]][1][i] = - fp5th_line.next_double(); //MPI_Bcast + fp5th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][2][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][i]; } @@ -1001,12 +831,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) for (int i = 0; i < coeff_matrix_dim1; i++) { for (int j = 0; j < coeff_matrix_dim2; j++) { for (int k = 0; k < coeff_matrix_dim3; k++) { - n3b_coeff_array[key2][j][i][k] = n3b_coeff_array[key1][i][j][k]; //MPI_Bcast + n3b_coeff_array[key2][j][i][k] = n3b_coeff_array[key1][i][j][k]; } } } - setflag_3b[itype][jtype][ktype] = 1; //MPI_Bcast + setflag_3b[itype][jtype][ktype] = 1; setflag_3b[itype][ktype][jtype] = 1; } } @@ -1108,13 +938,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_coeff_array_size[key][2] = n3b_coeff_array_size[mapped_to_key][2]; min_cut_3b[i][j][k][0] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0];//n3b_knots_array[key][0][0]; + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; min_cut_3b[i][j][k][1] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1];//n3b_knots_array[key][1][0]; + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; min_cut_3b[i][j][k][2] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2];//n3b_knots_array[key][2][0]; + min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; for (int knot_no = 0; knot_no < n3b_knots_array_size[key][0]; knot_no++) n3b_knots_array[key][0][knot_no] = n3b_knots_array[mapped_to_key][0][knot_no]; @@ -1138,569 +968,94 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) } } -/*void PairUF3::uf3_read_pot_file(int itype, int jtype, char *potf_name) +//Broadcast data read from potential file to all processors +void PairUF3::communicate() { - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) - error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); + const int num_of_elements = atom->ntypes; + MPI_Bcast(&cut[0][0], (num_of_elements + 1)*(num_of_elements + 1), + MPI_DOUBLE, 0, world); - TextFileReader txtfilereader(fp, "UF3:POTFP"); - txtfilereader.ignore_comments = false; + MPI_Bcast(&n2b_knots_array_size[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&n2b_coeff_array_size[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - std::string temp_line = txtfilereader.next_line(1); - Tokenizer file_header(temp_line); + MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); - if (file_header.count() <= 2) - error->all(FLERR, - "UF3: Expected more than two words on 1st line of {} \n" - "but found {} word/s", - potf_name, file_header.count()); + if (pot_3b){ + MPI_Bcast(&cut_3b_list[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); - if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, - "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" - "files contain '#UF3 POT'. Found {} in the header", - potf_name, temp_line); + MPI_Bcast(&cut_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_DOUBLE, 0, world); - if (file_header.contains("UNITS:") == 0) - error->all(FLERR, - "UF3: {} file does not contain the 'UNITS:' metadata in \n" - "the header", - potf_name); + MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b*3, + MPI_INT, 0, world); + MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b*3, + MPI_INT, 0, world); - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp2nd_line(temp_line); - - if (fp2nd_line.count() != 4) - error->all(FLERR, - "UF3: Expected 4 words on 2nd line =>\n" - " nBody leading_trim trailing_trim type_of_knot_spacing\n" - " Found {}", - temp_line); - - std::string nbody_on_file = fp2nd_line.next_string(); - if (nbody_on_file != "2B") - error->all(FLERR, "UF3: Expected a 2B UF3 file but found {}", nbody_on_file); - - int leading_trim = fp2nd_line.next_int(); - int trailing_trim = fp2nd_line.next_int(); - if (leading_trim != 0) - error->all(FLERR, - "UF3: Current implementation is throughly tested only for " - "leading_trim=0"); - if (trailing_trim != 3) - error->all(FLERR, - "UF3: Current implementation is throughly tested only for " - "trailing_trim=3"); - - std::string knot_type = fp2nd_line.next_string(); - if (knot_type == "uk") { - knot_spacing_type_2b[itype][jtype] = 0; - knot_spacing_type_2b[jtype][itype] = 0; - } else if (knot_type == "nk") { - knot_spacing_type_2b[itype][jtype] = 1; - knot_spacing_type_2b[jtype][itype] = 1; - } else - error->all(FLERR, - "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots). " - "Found {} on the 2nd line of {} pot file", - knot_type, potf_name); - - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp3rd_line(temp_line); - if (fp3rd_line.count() != 2) - error->all(FLERR, - "UF3: Expected only 2 numbers on 3rd line => " - "Rij_CUTOFF NUM_OF_KNOTS. Found {} number/s", - fp3rd_line.count()); - - //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared - cut[itype][jtype] = fp3rd_line.next_double(); - cut[jtype][itype] = cut[itype][jtype]; - - int num_knots_2b = fp3rd_line.next_int(); - - temp_line = txtfilereader.next_line(num_knots_2b); - ValueTokenizer fp4th_line(temp_line); - - if (fp4th_line.count() != num_knots_2b) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_2b, - fp4th_line.count()); - - uf3_impl->n2b_knot[itype][jtype].resize(num_knots_2b); - uf3_impl->n2b_knot[jtype][itype].resize(num_knots_2b); - for (int k = 0; k < num_knots_2b; k++) { - uf3_impl->n2b_knot[itype][jtype][k] = fp4th_line.next_double(); - uf3_impl->n2b_knot[jtype][itype][k] = uf3_impl->n2b_knot[itype][jtype][k]; + MPI_Bcast(&max_num_knots_3b, 1, MPI_INT, 0, world); + MPI_Bcast(&max_num_coeff_3b, 1, MPI_INT, 0, world); } - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp5th_line(temp_line); - int num_of_coeff_2b = fp5th_line.next_int(); + if (comm->me != 0) { + memory->destroy(n2b_knots_array); + memory->destroy(n2b_coeff_array); - temp_line = txtfilereader.next_line(num_of_coeff_2b); - ValueTokenizer fp6th_line(temp_line); + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, + max_num_knots_2b, "pair:n2b_knots_array"); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, "pair:n2b_coeff_array"); + if (pot_3b) { + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); - if (fp6th_line.count() != num_of_coeff_2b) - error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_of_coeff_2b, - fp6th_line.count()); + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, + max_num_knots_3b, "pair:n3b_knots_array"); - uf3_impl->n2b_coeff[itype][jtype].resize(num_of_coeff_2b); - uf3_impl->n2b_coeff[jtype][itype].resize(num_of_coeff_2b); - for (int k = 0; k < num_of_coeff_2b; k++) { - uf3_impl->n2b_coeff[itype][jtype][k] = fp6th_line.next_double(); - uf3_impl->n2b_coeff[jtype][itype][k] = uf3_impl->n2b_coeff[itype][jtype][k]; + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + } } - if (uf3_impl->n2b_knot[itype][jtype].size() != uf3_impl->n2b_coeff[itype][jtype].size() + 4) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); + MPI_Bcast(&knot_spacing_type_2b[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&knot_spacing_2b[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + MPI_Bcast(&n2b_knots_array[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); + MPI_Bcast(&n2b_coeff_array[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*max_num_coeff_2b, MPI_DOUBLE, 0, world); + + MPI_Bcast(&setflag[0][0], + (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + + if (pot_3b) { + MPI_Bcast(&knot_spacing_type_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_INT, 0, world); + + MPI_Bcast(&knot_spacing_3b[0][0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + MPI_INT, 0, world); + MPI_Bcast(&n3b_knots_array[0][0][0], + tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); + MPI_Bcast(&n3b_coeff_array[0][0][0][0], + tot_interaction_count_3b*max_num_coeff_3b*max_num_coeff_3b*max_num_coeff_3b, + MPI_DOUBLE, 0, world); + MPI_Bcast(&setflag_3b[0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), + MPI_INT, 0, world); + MPI_Bcast(&min_cut_3b[0][0][0][0], + (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + MPI_DOUBLE, 0, world); } - setflag[itype][jtype] = 1; - setflag[jtype][itype] = 1; - fclose(fp); } -void PairUF3::uf3_read_pot_file(int itype, int jtype, int ktype, char *potf_name) -{ - int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) - error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); - - TextFileReader txtfilereader(fp, "UF3:POTFP"); - txtfilereader.ignore_comments = false; - - std::string temp_line = txtfilereader.next_line(1); - Tokenizer file_header(temp_line); - - if (file_header.count() <= 2) - error->all(FLERR, - "UF3: Expected more than two words on 1st line of {} \n" - "but found {} word/s", - potf_name, file_header.count()); - - if (file_header.contains("#UF3 POT") == 0) - error->all(FLERR, - "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" - "files contain '#UF3 POT'. Found {} in the header", - potf_name, temp_line); - - if (file_header.contains("UNITS:") == 0) - error->all(FLERR, - "UF3: {} file does not contain the 'UNITS:' metadata in \n" - "the header", - potf_name); - - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp2nd_line(temp_line); - - if (fp2nd_line.count() != 4) - error->all(FLERR, - "UF3: Expected 3 words on 2nd line => " - "nBody leading_trim trailing_trim type_of_knot_spacing " - "Found {}", - temp_line); - - std::string nbody_on_file = fp2nd_line.next_string(); - if (nbody_on_file != "3B") - error->all(FLERR, "UF3: Expected a 3B UF3 file but found {}", nbody_on_file); - - int leading_trim = fp2nd_line.next_int(); - int trailing_trim = fp2nd_line.next_int(); - if (leading_trim != 0) - error->all(FLERR, "UF3: Current implementation is throughly tested only for leading_trim=0"); - if (trailing_trim != 3) - error->all(FLERR, "UF3: Current implementation is throughly tested only for trailing_trim=3"); - - std::string knot_type = fp2nd_line.next_string(); - if (knot_type == "uk") { - knot_spacing_type_3b[itype][jtype][ktype] = 0; - knot_spacing_type_3b[itype][ktype][jtype] = 0; - } else if (knot_type == "nk") { - knot_spacing_type_3b[itype][jtype][ktype] = 1; - knot_spacing_type_3b[itype][ktype][jtype] = 1; - } else - error->all(FLERR, - "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots) " - "Found {} on the 2nd line of {} pot file", - knot_type, potf_name); - - temp_line = txtfilereader.next_line(6); - ValueTokenizer fp3rd_line(temp_line); - - if (fp3rd_line.count() != 6) - error->all(FLERR, - "UF3: Expected only 6 numbers on 3rd line => " - "Rjk_CUTOFF Rik_CUTOFF Rij_CUTOFF NUM_OF_KNOTS_JK NUM_OF_KNOTS_IK NUM_OF_KNOTS_IJ " - "Found {} number/s", - fp3rd_line.count()); - - double cut3b_rjk = fp3rd_line.next_double(); - double cut3b_rij = fp3rd_line.next_double(); - double cut3b_rik = fp3rd_line.next_double(); - - if (cut3b_rij != cut3b_rik) { - error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); - } - - if (2 * cut3b_rik != cut3b_rjk) { - error->all(FLERR, - "UF3: 2rij=2rik!=rik, Current implementation only works " - "for 2rij=2rik!=rik"); - } - - cut_3b_list[itype][jtype] = std::max(cut3b_rij, cut_3b_list[itype][jtype]); - cut_3b_list[itype][ktype] = std::max(cut_3b_list[itype][ktype], cut3b_rik); - - cut_3b[itype][jtype][ktype] = cut3b_rij; - cut_3b[itype][ktype][jtype] = cut3b_rik; - - int num_knots_3b_jk = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(num_knots_3b_jk); - ValueTokenizer fp4th_line(temp_line); - - if (fp4th_line.count() != num_knots_3b_jk) - error->all(FLERR, "UF3: Expected {} numbers on 4th line but found {} numbers", num_knots_3b_jk, - fp4th_line.count()); - - uf3_impl->n3b_knot_matrix[itype][jtype][ktype].resize(3); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype].resize(3); - - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0].resize(num_knots_3b_jk); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0].resize(num_knots_3b_jk); - - for (int i = 0; i < num_knots_3b_jk; i++) { - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][i] = fp4th_line.next_double(); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][i]; - } - - min_cut_3b[itype][jtype][ktype][0] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0][0]; - min_cut_3b[itype][ktype][jtype][0] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][0][0]; - - int num_knots_3b_ik = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(num_knots_3b_ik); - ValueTokenizer fp5th_line(temp_line); - - if (fp5th_line.count() != num_knots_3b_ik) - error->all(FLERR, "UF3: Expected {} numbers on 5th line but found {} numbers", num_knots_3b_ik, - fp5th_line.count()); - - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1].resize(num_knots_3b_ik); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2].resize(num_knots_3b_ik); - for (int i = 0; i < num_knots_3b_ik; i++) { - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][i] = fp5th_line.next_double(); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][i]; - } - - min_cut_3b[itype][jtype][ktype][1] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1][0]; - min_cut_3b[itype][ktype][jtype][2] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][2][0]; - - int num_knots_3b_ij = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(num_knots_3b_ij); - ValueTokenizer fp6th_line(temp_line); - - if (fp6th_line.count() != num_knots_3b_ij) - error->all(FLERR, "UF3: Expected {} numbers on 6th line but found {} numbers", num_knots_3b_ij, - fp5th_line.count()); - - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2].resize(num_knots_3b_ij); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1].resize(num_knots_3b_ij); - for (int i = 0; i < num_knots_3b_ij; i++) { - uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][i] = fp6th_line.next_double(); - uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1][i] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][i]; - } - - min_cut_3b[itype][jtype][ktype][2] = uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2][0]; - min_cut_3b[itype][ktype][jtype][1] = uf3_impl->n3b_knot_matrix[itype][ktype][jtype][1][0]; - - temp_line = txtfilereader.next_line(3); - ValueTokenizer fp7th_line(temp_line); - - if (fp7th_line.count() != 3) - error->all(FLERR, - "UF3: Expected 3 numbers on 7th line => " - "SHAPE_OF_COEFF_MATRIX[I][J][K] " - "found {} numbers", - fp7th_line.count()); - - coeff_matrix_dim1 = fp7th_line.next_int(); - coeff_matrix_dim2 = fp7th_line.next_int(); - coeff_matrix_dim3 = fp7th_line.next_int(); - - if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][0].size() != coeff_matrix_dim3 + 3 + 1) - error->all(FLERR, - "UF3: {} has incorrect knot (NUM_OF_KNOTS_JK) and " - "coeff (coeff_matrix_dim3) data nknots!=ncoeffs + 3 +1", - potf_name); - - if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][1].size() != coeff_matrix_dim2 + 3 + 1) - error->all(FLERR, - "UF3: {} has incorrect knot (NUM_OF_KNOTS_IK) and " - "coeff (coeff_matrix_dim2) data nknots!=ncoeffs + 3 +1", - potf_name); - - if (uf3_impl->n3b_knot_matrix[itype][jtype][ktype][2].size() != coeff_matrix_dim1 + 3 + 1) - error->all(FLERR, - "UF3: {} has incorrect knot (NUM_OF_KNOTS_IJ) and " - "coeff ()coeff_matrix_dim1 data nknots!=ncoeffs + 3 +1", - potf_name); - - coeff_matrix_elements_len = coeff_matrix_dim3; - - std::string key = std::to_string(itype) + std::to_string(jtype) + std::to_string(ktype); - uf3_impl->n3b_coeff_matrix[key].resize(coeff_matrix_dim1); - - int line_count = 0; - for (int i = 0; i < coeff_matrix_dim1; i++) { - uf3_impl->n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); - for (int j = 0; j < coeff_matrix_dim2; j++) { - temp_line = txtfilereader.next_line(coeff_matrix_elements_len); - ValueTokenizer coeff_line(temp_line); - uf3_impl->n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); - - if (coeff_line.count() != coeff_matrix_elements_len) - error->all(FLERR, "UF3: Expected {} numbers on {}th line but found {} numbers", - coeff_matrix_elements_len, line_count + 8, coeff_line.count()); - for (int k = 0; k < coeff_matrix_dim3; k++) { - uf3_impl->n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); - } - line_count += 1; - } - } - - std::string key2 = std::to_string(itype) + std::to_string(ktype) + std::to_string(jtype); - uf3_impl->n3b_coeff_matrix[key2].resize(coeff_matrix_dim2); - for (int j = 0; j < coeff_matrix_dim2; j++) { - uf3_impl->n3b_coeff_matrix[key2][j].resize(coeff_matrix_dim1); - for (int i = 0; i < coeff_matrix_dim1; i++) { - uf3_impl->n3b_coeff_matrix[key2][j][i].resize(coeff_matrix_dim3); - } - } - - for (int i = 0; i < coeff_matrix_dim1; i++) { - for (int j = 0; j < coeff_matrix_dim2; j++) { - for (int k = 0; k < coeff_matrix_dim3; k++) { - uf3_impl->n3b_coeff_matrix[key2][j][i][k] = uf3_impl->n3b_coeff_matrix[key][i][j][k]; - } - } - } - - setflag_3b[itype][jtype][ktype] = 1; - setflag_3b[itype][ktype][jtype] = 1; - fclose(fp); -} - -void PairUF3::uf3_read_pot_file(char *potf_name) -{ - FILE *fp = utils::open_potential(potf_name, lmp, nullptr); - if (!fp) - error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); - - TextFileReader txtfilereader(fp, "UF3:POTFP"); - txtfilereader.ignore_comments = false; - - std::string temp_line = txtfilereader.next_line(2); - Tokenizer fp1st_line(temp_line); - - if (fp1st_line.count() <= 2) - error->all(FLERR, - "UF3: Expected more than two words on 1st line of {} \n" - "but found {} word/s", - potf_name, fp1st_line.count()); - - if (fp1st_line.contains("#UF3 POT") == 0) - error->all(FLERR, - "UF3: {} file is not UF3 POT type, 1st line of UF3 POT \n" - "files contain '#UF3 POT'. Found {} in the header", - potf_name, temp_line); - - if (fp1st_line.contains("UNITS:") == 0) - error->all(FLERR, - "UF3: {} file does not contain the 'UNITS:' metadata in \n" - "the header", - potf_name); - - temp_line = txtfilereader.next_line(1); - Tokenizer fp2nd_line(temp_line); - if (fp2nd_line.contains("2B") == 1) { - temp_line = txtfilereader.next_line(4); - ValueTokenizer fp3rd_line(temp_line); - int temp_type1 = fp3rd_line.next_int(); - int temp_type2 = fp3rd_line.next_int(); - - //cut is used in init_one which is called by pair.cpp at line 267 where the return of init_one is squared - cut[temp_type1][temp_type2] = fp3rd_line.next_double(); - cut[temp_type2][temp_type1] = cut[temp_type1][temp_type2]; - - int temp_line_len = fp3rd_line.next_int(); - - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp4th_line(temp_line); - - uf3_impl->n2b_knot[temp_type1][temp_type2].resize(temp_line_len); - uf3_impl->n2b_knot[temp_type2][temp_type1].resize(temp_line_len); - for (int k = 0; k < temp_line_len; k++) { - uf3_impl->n2b_knot[temp_type1][temp_type2][k] = fp4th_line.next_double(); - uf3_impl->n2b_knot[temp_type2][temp_type1][k] = uf3_impl->n2b_knot[temp_type1][temp_type2][k]; - } - - temp_line = txtfilereader.next_line(1); - ValueTokenizer fp5th_line(temp_line); - - temp_line_len = fp5th_line.next_int(); - - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp6th_line(temp_line); - uf3_impl->n2b_coeff[temp_type1][temp_type2].resize(temp_line_len); - uf3_impl->n2b_coeff[temp_type2][temp_type1].resize(temp_line_len); - - for (int k = 0; k < temp_line_len; k++) { - uf3_impl->n2b_coeff[temp_type1][temp_type2][k] = fp6th_line.next_double(); - uf3_impl->n2b_coeff[temp_type2][temp_type1][k] = uf3_impl->n2b_coeff[temp_type1][temp_type2][k]; - } - if (uf3_impl->n2b_knot[temp_type1][temp_type2].size() != uf3_impl->n2b_coeff[temp_type1][temp_type2].size() + 4) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); - } - setflag[temp_type1][temp_type2] = 1; - setflag[temp_type2][temp_type1] = 1; - } else if (fp2nd_line.contains("3B") == 1) { - int coeff_matrix_dim1, coeff_matrix_dim2, coeff_matrix_dim3, coeff_matrix_elements_len; - temp_line = txtfilereader.next_line(9); - ValueTokenizer fp3rd_line(temp_line); - int temp_type1 = fp3rd_line.next_int(); - int temp_type2 = fp3rd_line.next_int(); - int temp_type3 = fp3rd_line.next_int(); - - double cut3b_rjk = fp3rd_line.next_double(); - double cut3b_rij = fp3rd_line.next_double(); - // cut_3b[temp_type1][temp_type2] = std::max(cut3b_rij, - // cut_3b[temp_type1][temp_type2]); - cut_3b_list[temp_type1][temp_type2] = - std::max(cut3b_rij, cut_3b_list[temp_type1][temp_type2]); - - double cut3b_rik = fp3rd_line.next_double(); - if (cut3b_rij != cut3b_rik) { - error->all(FLERR, "UF3: rij!=rik, Current implementation only works for rij=rik"); - } - if (2 * cut3b_rik != cut3b_rjk) { - error->all(FLERR, - "UF3: 2rij=2rik!=rik, Current implementation only works for 2rij=2rik!=rik"); - } - // cut_3b[temp_type1][temp_type3] = std::max(cut_3b[temp_type1][temp_type3],cut3b_rik); - cut_3b_list[temp_type1][temp_type3] = - std::max(cut_3b_list[temp_type1][temp_type3], cut3b_rik); - - cut_3b[temp_type1][temp_type2][temp_type3] = cut3b_rij; - cut_3b[temp_type1][temp_type3][temp_type2] = cut3b_rik; - - int temp_line_len = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp4th_line(temp_line); - - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3].resize(3); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2].resize(3); - - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].resize(temp_line_len); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0].resize(temp_line_len); - for (int i = 0; i < temp_line_len; i++) { - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i] = fp4th_line.next_double(); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][i] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][i]; - } - - min_cut_3b[temp_type1][temp_type2][temp_type3][0] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][0] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][0][0]; - - temp_line_len = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp5th_line(temp_line); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].resize(temp_line_len); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2].resize(temp_line_len); - for (int i = 0; i < temp_line_len; i++) { - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i] = fp5th_line.next_double(); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][i] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][i]; - } - - min_cut_3b[temp_type1][temp_type2][temp_type3][1] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][2] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][2][0]; - - temp_line_len = fp3rd_line.next_int(); - temp_line = txtfilereader.next_line(temp_line_len); - ValueTokenizer fp6th_line(temp_line); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].resize(temp_line_len); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1].resize(temp_line_len); - for (int i = 0; i < temp_line_len; i++) { - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i] = fp6th_line.next_double(); - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][i] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][i]; - } - - min_cut_3b[temp_type1][temp_type2][temp_type3][2] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2][0]; - min_cut_3b[temp_type1][temp_type3][temp_type2][1] = - uf3_impl->n3b_knot_matrix[temp_type1][temp_type3][temp_type2][1][0]; - - temp_line = txtfilereader.next_line(3); - ValueTokenizer fp7th_line(temp_line); - - coeff_matrix_dim1 = fp7th_line.next_int(); - coeff_matrix_dim2 = fp7th_line.next_int(); - coeff_matrix_dim3 = fp7th_line.next_int(); - if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][0].size() != - coeff_matrix_dim3 + 3 + 1) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); - } - if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][1].size() != - coeff_matrix_dim2 + 3 + 1) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); - } - if (uf3_impl->n3b_knot_matrix[temp_type1][temp_type2][temp_type3][2].size() != - coeff_matrix_dim1 + 3 + 1) { - error->all(FLERR, "UF3: {} has incorrect knot and coeff data nknots!=ncoeffs + 3 +1", - potf_name); - } - - coeff_matrix_elements_len = coeff_matrix_dim3; - - std::string key = - std::to_string(temp_type1) + std::to_string(temp_type2) + std::to_string(temp_type3); - uf3_impl->n3b_coeff_matrix[key].resize(coeff_matrix_dim1); - for (int i = 0; i < coeff_matrix_dim1; i++) { - uf3_impl->n3b_coeff_matrix[key][i].resize(coeff_matrix_dim2); - for (int j = 0; j < coeff_matrix_dim2; j++) { - temp_line = txtfilereader.next_line(coeff_matrix_elements_len); - ValueTokenizer coeff_line(temp_line); - uf3_impl->n3b_coeff_matrix[key][i][j].resize(coeff_matrix_dim3); - for (int k = 0; k < coeff_matrix_dim3; k++) { - uf3_impl->n3b_coeff_matrix[key][i][j][k] = coeff_line.next_double(); - } - } - } - - key = std::to_string(temp_type1) + std::to_string(temp_type3) + std::to_string(temp_type2); - uf3_impl->n3b_coeff_matrix[key] = - uf3_impl->n3b_coeff_matrix[std::to_string(temp_type1) + - std::to_string(temp_type2) + - std::to_string(temp_type3)]; - setflag_3b[temp_type1][temp_type2][temp_type3] = 1; - setflag_3b[temp_type1][temp_type3][temp_type2] = 1; - } else - error->all( - FLERR, - "UF3: {} file does not contain right words indicating whether it is 2 or 3 body potential", - potf_name); - fclose(fp); -}*/ - /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ @@ -1745,13 +1100,13 @@ void PairUF3::create_bsplines() "UF3: Not all 2-body UF potentials are set, " "missing potential for {}-{} interaction", i, j); - if (spacing_type != knot_spacing_type_2b[i][j]) + /*if (spacing_type != knot_spacing_type_2b[i][j]) error->all(FLERR, "UF3: In the current version the knot spacing type, " "for all interactions needs to be same. For {}-{} " "i.e. {}-{} interaction expected {}, but found {}", i,j,elements[map[i]],elements[map[j]],spacing_type, - knot_spacing_type_2b[i][j]); + knot_spacing_type_2b[i][j]);*/ } } if (pot_3b) { @@ -1776,73 +1131,29 @@ void PairUF3::create_bsplines() } - if (spacing_type) { - get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; - if (pot_3b) - get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; - } - else { + //if (spacing_type) { + get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; + if (pot_3b) + get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; + //} + /*else { get_starting_index_2b = &PairUF3::get_starting_index_uniform_2b; if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; - } + }*/ create_cached_constants_2b(); if (pot_3b) create_cached_constants_3b(); - - /*for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++) { - uf3_impl->UFBS2b[i][j] = - uf3_pair_bspline(lmp, uf3_impl->n2b_knot[i][j], uf3_impl->n2b_coeff[i][j], - knot_spacing_type_2b[i][j]); - - uf3_impl->UFBS2b[i][j] = uf3_pair_bspline(lmp, n2b_knots_array[i][j], - n2b_knots_array_size[i][j], - n2b_coeff_array[i][j], - n2b_coeff_array_size[i][j], - knot_spacing_type_2b[i][j]); - uf3_impl->UFBS2b[j][i] = uf3_impl->UFBS2b[i][j]; - } - if (pot_3b) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = j; k < num_of_elements + 1; k++) { - std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][j][k], uf3_impl->n3b_coeff_matrix[key], knot_spacing_type_3b[i][j][k]); - int key = map_3b[i][j][k]; - int key2 = map_3b[i][k][j]; - - uf3_impl->UFBS3b[i][j][k] = uf3_triplet_bspline( - lmp, n3b_knots_array[key], n3b_knots_array_size[key], - n3b_coeff_array[key], n3b_coeff_array_size[key], - knot_spacing_type_3b[i][j][k]); - - std::string key2 = std::to_string(i) + std::to_string(k) + std::to_string(j); - uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, uf3_impl->n3b_knot_matrix[i][k][j], uf3_impl->n3b_coeff_matrix[key2], knot_spacing_type_3b[i][k][j]); - //int key2 = map_3b[i][k][j]; - uf3_impl->UFBS3b[i][k][j] = uf3_triplet_bspline( - lmp, n3b_knots_array[key2], n3b_knots_array_size[key2], - n3b_coeff_array[key2], n3b_coeff_array_size[key2], - knot_spacing_type_3b[i][k][j]); - } - } - } - }*/ } int PairUF3::get_starting_index_uniform_2b(int i, int j, double r) { - //return 3+(int)((r-n2b_knots_array[i][j][0])/(n2b_knots_array[i][j][4]-n2b_knots_array[i][j][3])); return 3+(int)((r-n2b_knots_array[i][j][0])/(knot_spacing_2b[i][j])); } int PairUF3::get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim) { - /*return 3+(int)((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ - (n3b_knots_array[map_3b[i][j][k]][knot_dim][4] - - n3b_knots_array[map_3b[i][j][k]][knot_dim][3]));*/ return 3+(int)(((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ knot_spacing_3b[i][j][k][knot_dim])); } @@ -1882,12 +1193,6 @@ void PairUF3::create_cached_constants_2b() uf3_bspline_basis3 bspline_basis(lmp, &n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]); for (int cc = 0; cc < 16; cc++) { - /*if (std::isinf(bspline_basis.constants[cc]) || - std::isnan(bspline_basis.constants[cc])) - utils::logmesg(lmp, - "UF3: Bspline coefficients for" - " {}-{} interaction, {} basis set, {} constant\n", - i,j,l,cc);*/ cached_constants_2b[i][j][l][cc] = bspline_basis.constants[cc]; } } @@ -1915,12 +1220,6 @@ void PairUF3::create_cached_constants_2b() uf3_bspline_basis2 bspline_basis_deri(lmp, &knots_for_deri[l], coeff_for_deri[l]); for (int cc = 0; cc < 9; cc++) { - /*if (std::isinf(bspline_basis_deri.constants[cc]) || - std::isnan(bspline_basis_deri.constants[cc])) - utils::logmesg(lmp, - "UF3: Bspline coefficients for" - " derivative of {}-{} interaction, {}th basis set," - " {} constant\n",i,j,l,cc);*/ cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; } } @@ -1979,10 +1278,7 @@ void PairUF3::create_cached_constants_3b() for(int k = 1; k < num_of_elements + 1; k++) { int map_to = map_3b[i][j][k]; double **knots_for_der = nullptr;//new double*[3]; - //double ***coeff_for_der_jk = nullptr; - //double ***coeff_for_der_ik = nullptr; - //double ***coeff_for_der_ij = nullptr; - + //n3b_knots_array_size[map_to][0] for jk knot vector --> always largest memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0]-1, "pair:knots_for_der"); @@ -2035,42 +1331,28 @@ void PairUF3::create_cached_constants_3b() } } - //cached_constants_3b_deri - //utils::logmesg(lmp, "UF3: {} {} {}\n",i,j,k); - //utils::logmesg(lmp, "UF3: bspline_basis_deri_ij"); for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { uf3_bspline_basis2 bspline_basis_deri_ij(lmp, &knots_for_der[2][l], 1); for (int cc = 0; cc < 9; cc++) { cached_constants_3b_deri[map_to][0][l][cc] = bspline_basis_deri_ij.constants[cc]; - //utils::logmesg(lmp," {}",bspline_basis_deri_ij.constants[cc]); } - //utils::logmesg(lmp,"\n"); } - //utils::logmesg(lmp, "UF3: bspline_basis_deri_ik"); for (int l = 0; l < n3b_coeff_array_size[map_to][1] - 1; l++) { uf3_bspline_basis2 bspline_basis_deri_ik(lmp, &knots_for_der[1][l], 1); for (int cc = 0; cc < 9; cc++) { cached_constants_3b_deri[map_to][1][l][cc] = bspline_basis_deri_ik.constants[cc]; - //utils::logmesg(lmp," {}",bspline_basis_deri_ik.constants[cc]); } - //utils::logmesg(lmp,"\n"); } - //utils::logmesg(lmp, "UF3: bspline_basis_deri_jk"); for (int l = 0; l < n3b_coeff_array_size[map_to][2] - 1; l++) { uf3_bspline_basis2 bspline_basis_deri_jk(lmp, &knots_for_der[0][l], 1); for (int cc = 0; cc < 9; cc++) { cached_constants_3b_deri[map_to][2][l][cc] = bspline_basis_deri_jk.constants[cc]; - //utils::logmesg(lmp," {}",bspline_basis_deri_jk.constants[cc]); } - //utils::logmesg(lmp,"\n"); } memory->destroy(knots_for_der); - //memory->destroy(coeff_for_der_jk) - //memory->destroy(coeff_for_der_ik) - //memory->destroy(coeff_for_der_ij); } } } @@ -2140,7 +1422,6 @@ void PairUF3::compute(int eflag, int vflag) int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,rij); - //double *pair_eval = uf3_impl->UFBS2b[itype][jtype].eval(rij); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; @@ -2165,7 +1446,6 @@ void PairUF3::compute(int eflag, int vflag) f[j][2] -= fz; if (eflag) { - //evdwl = pair_eval[0] double rth = rsq*rij; evdwl = cached_constants_2b[itype][jtype][knot_start_index][0]; evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index][1]; @@ -2183,7 +1463,6 @@ void PairUF3::compute(int eflag, int vflag) evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-3][13]; evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; - //utils::logmesg(lmp,"UF3: {} {} {} {}\n",itype,jtype,evdwl,force_2b); }; if (evflag) { @@ -2238,7 +1517,6 @@ void PairUF3::compute(int eflag, int vflag) del_rji[2] = x[j][2] - ztmp; rij_sq = (del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]); rij = sqrt(rij_sq); - //sqrt(((del_rji[0] * del_rji[0]) + (del_rji[1] * del_rji[1]) + (del_rji[2] * del_rji[2]))); // kth atom for (kk = jj + 1; kk < numshort; kk++) { @@ -2258,7 +1536,6 @@ void PairUF3::compute(int eflag, int vflag) del_rki[2] = x[k][2] - ztmp; rik_sq = (del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]); rik = sqrt(rik_sq); - //((del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]))); if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && @@ -2271,13 +1548,12 @@ void PairUF3::compute(int eflag, int vflag) rjk_sq = (del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]); rjk = sqrt(rjk_sq); - //((del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]))); if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { double rij_th = rij*rij_sq; double rik_th = rik*rik_sq; double rjk_th = rjk*rjk_sq; - //double *triangle_eval = uf3_impl->UFBS3b[itype][jtype][ktype].eval(rij, rik, rjk); + int map_to = map_3b[itype][jtype][ktype]; int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); @@ -2290,7 +1566,6 @@ void PairUF3::compute(int eflag, int vflag) double basis_jk_der[3]; //--------------basis_ij - //utils::logmesg(lmp, "UF3: {} {}\n",map_to,knot_start_index_ij); basis_ij[0] = cached_constants_3b[map_to][0][knot_start_index_ij - 3][12]; basis_ij[0] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; basis_ij[0] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; @@ -2311,9 +1586,6 @@ void PairUF3::compute(int eflag, int vflag) basis_ij[3] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij][2]; basis_ij[3] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij][3]; - //utils::logmesg(lmp,"UF3: basis_ij = {} {} {} {}\n",basis_ij[0],basis_ij[1], - // basis_ij[2],basis_ij[3]); - //--------------basis_ik basis_ik[0] = cached_constants_3b[map_to][1][knot_start_index_ik - 3][12]; basis_ik[0] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 3][13]; @@ -2359,8 +1631,6 @@ void PairUF3::compute(int eflag, int vflag) basis_jk[3] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk][2]; basis_jk[3] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk][3]; - //utils::logmesg(lmp,"UF3: basis_jk = {} {} {} {}\n",basis_jk[0],basis_jk[1], - // basis_jk[2],basis_jk[3]); //----------------basis_ij_der basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6]; basis_ij_der[0] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; @@ -2373,21 +1643,10 @@ void PairUF3::compute(int eflag, int vflag) basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; basis_ij_der[1] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; - /*utils::logmesg(lmp,"UF3 cached_constants 1 = {} {} {}\n", - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]);*/ basis_ij_der[2] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0]; basis_ij_der[2] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; basis_ij_der[2] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; - /*utils::logmesg(lmp,"UF3 cached_constants 0 = {} {} {}\n", - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]);*/ - - //utils::logmesg(lmp,"UF3: basis_ij_der = {} {} {}\n",basis_ij_der[0],basis_ij_der[1], - // basis_ij_der[2]); //----------------basis_ik_der basis_ik_der[0] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][6]; @@ -2402,9 +1661,6 @@ void PairUF3::compute(int eflag, int vflag) basis_ik_der[2] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; basis_ik_der[2] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; - //utils::logmesg(lmp,"UF3: basis_ik_der = {} {} {}\n",basis_ik_der[0],basis_ik_der[1], - // basis_ik_der[2]); - //----------------basis_jk_der basis_jk_der[0] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][6]; basis_jk_der[0] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; @@ -2418,35 +1674,12 @@ void PairUF3::compute(int eflag, int vflag) basis_jk_der[2] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; basis_jk_der[2] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; - //utils::logmesg(lmp,"UF3: basis_jk_der = {} {} {}\n",basis_jk_der[0],basis_jk_der[1], - // basis_jk_der[2]); - double triangle_eval[4] = {0,0,0,0}; int iknot_ij = knot_start_index_ij - 3; int iknot_ik = knot_start_index_ik - 3; int iknot_jk = knot_start_index_jk - 3; - /*if (eflag) { - for (int l = 0; l < 4; l++) { - const double basis_ij_i = basis_ij[l]; - for (int m = 0; m < 4; m++) { - const double factor = basis_ij_i * basis_ik[m]; - const double* slice = - &n3b_coeff_array[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; - double tmp[4]; - tmp[0] = slice[0] * basis_jk[0]; - tmp[1] = slice[1] * basis_jk[1]; - tmp[2] = slice[2] * basis_jk[2]; - tmp[3] = slice[3] * basis_jk[3]; - double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; - triangle_eval[0] += factor * sum; - } - } - }*/ - //else - // triangle_eval[0] = 0; - for (int l = 0; l < 3; l++) { const double basis_ij_der_i = basis_ij_der[l]; for (int m = 0; m < 4; m++) { @@ -2460,8 +1693,6 @@ void PairUF3::compute(int eflag, int vflag) tmp[3] = slice[3] * basis_jk[3]; double sum = tmp[0] + tmp[1] + tmp[2] + tmp[3]; triangle_eval[1] += factor * sum; - //utils::logmesg(lmp, "UF3: {} {} {} {} {} {}\n", basis_ij_der[l], - // factor, slice[0], slice[1], slice[2], slice[3]); } } @@ -2496,10 +1727,6 @@ void PairUF3::compute(int eflag, int vflag) } } - /*utils::logmesg(lmp,"UF3: {} {} {} {} {} {} {}\n",itype,jtype,ktype, - *triangle_eval,*(triangle_eval + 1),*(triangle_eval + 2), - *(triangle_eval + 3));*/ - fij[0] = *(triangle_eval + 1) * (del_rji[0] / rij); fji[0] = -fij[0]; fik[0] = *(triangle_eval + 2) * (del_rki[0] / rik); @@ -2666,15 +1893,12 @@ double PairUF3::memory_usage() const int num_of_elements = atom->ntypes; double bytes = Pair::memory_usage(); - bytes += (double) 5 * sizeof(double); //num_of_elements, nbody_flag, - //n2body_pot_files, n3body_pot_files, - //tot_pot_files; - - bytes += (double) 5 * sizeof(double); //bsplines_created, coeff_matrix_dim1, - //coeff_matrix_dim2, coeff_matrix_dim3, - //coeff_matrix_elements_len bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * - sizeof(double); //***setflag_3b + sizeof(int); //***setflag_3b + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //knot_spacing_type_2b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //knot_spacing_type_3b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut @@ -2685,111 +1909,53 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * sizeof(double); //min_cut_3b - - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_knots_array_size - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //n2b_coeff_array_size + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(double); //knot_spacing_3b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b * sizeof(double); //n2b_knots_array bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * sizeof(double); //n2b_coeff_array + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_knots_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_coeff_array_size + + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * + 16 * sizeof(double); //cached_constants_2b, + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) * + 9 * sizeof(double); //cached_constants_2b_deri + if (pot_3b) { - bytes += (double) tot_interaction_count_3b * 3 * sizeof(double); //n3b_knots_array_size - bytes += (double) tot_interaction_count_3b * 3 * sizeof(double); //n3b_coeff_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + (num_of_elements + 1) * sizeof(int); //map_3b + bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * sizeof(double); //n3b_knots_array bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * max_num_coeff_3b * sizeof(double); //n3b_coeff_array + + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size + + bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b + * max_num_coeff_3b * 3 * sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij + + bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16 + * sizeof(double); //cached_constants_3b + bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16 + * sizeof(double); //cached_constants_3b_deri + } - /*for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double) 2 * uf3_impl->n2b_knot[i][j].size() * sizeof(double); //n2b_knot - bytes += (double) 2 * uf3_impl->n2b_coeff[i][j].size() * sizeof(double); //n2b_coeff - } - if (pot_3b) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][0].size() * sizeof(double); - bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][1].size() * sizeof(double); - bytes += (double) 2 * uf3_impl->n3b_knot_matrix[i][j][k][2].size() * sizeof(double); - std::string key = std::to_string(i) + std::to_string(j) + std::to_string(k); - - for (int l = 0; l < uf3_impl->n3b_coeff_matrix[key].size(); l++) { - for (int m = 0; m < uf3_impl->n3b_coeff_matrix[key][l].size(); m++) { - bytes += (double) 2 * uf3_impl->n3b_coeff_matrix[key][l][m].size() * sizeof(double); - //key = ijk - //key = ikj - } - } - } - } - } - }*/ - - /*for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = i; j < num_of_elements + 1; j++) { - bytes += (double) 2 * uf3_impl->UFBS2b[i][j].memory_usage(); //UFBS2b[i][j] UFBS2b[j][1] - } - if (pot_3b) { - for (int j = 1; j < num_of_elements + 1; j++) { - for (int k = j; k < num_of_elements + 1; k++) { - bytes += (double) 2 * uf3_impl->UFBS3b[i][j][k].memory_usage(); - } - } - } - }*/ - - bytes += (double) (maxshort + 1) * sizeof(int); //neighshort, maxshort + bytes += (double) maxshort * sizeof(int); //neighshort + bytes += (double) 6 * sizeof(int); //maxshort, bsplines_created, nbody_flag, + //max_num_knots_2b, max_num_coeff_2b, + //max_num_knots_3b, max_num_coeff_3b + bytes += (double) 1 * sizeof(bool); //pot_3b + return bytes; } - -//Accessor function called by pair_uf3_kokkos.cpp -//Will probably be removed once std::vector are converted to arrays -/*std::vector>>& PairUF3::get_n2b_knot() -{ - return uf3_impl->n2b_knot; -}*/ -/* -std::vector>>& PairUF3::get_n2b_coeff() -{ - return uf3_impl->n2b_coeff; -}*/ -//Accessor function called by pair_uf3_kokkos.cpp -//Will probably be removed once std::vector are converted to arrays -/* -std::vector>>>>& - PairUF3::get_n3b_knot_matrix() -{ - return uf3_impl->n3b_knot_matrix; -}*/ - -//Accessor function called by pair_uf3_kokkos.cpp -//Will probably be removed once std::vector are converted to arrays -/* -std::vector>>& - PairUF3::get_n3b_coeff_matrix_key(std::string key) -{ - return uf3_impl->n3b_coeff_matrix[key]; -} - -double PairUF3::get_knot_spacing_2b(int i, int j) -{ - return uf3_impl->UFBS2b[i][j].knot_spacing; -} - -double PairUF3::get_knot_spacing_3b_ij(int i, int j, int k) -{ - return uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; -} -double PairUF3::get_knot_spacing_3b_ik(int i, int j, int k) -{ - return uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; -} -double PairUF3::get_knot_spacing_3b_jk(int i, int j, int k) -{ - return uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; -} -*/ From 3340dd5f5499d7bfda377a560de3eb26394718d5 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 19:03:25 -0400 Subject: [PATCH 082/258] Removed unused variables and reordered the code --- src/ML-UF3/pair_uf3.h | 73 ++++++++++++++++--------------------------- 1 file changed, 27 insertions(+), 46 deletions(-) diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index a300cbf838..6c1aeae42c 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -46,65 +46,46 @@ class PairUF3 : public Pair { double memory_usage() override; protected: - void uf3_read_pot_file(char *potf_name); - void uf3_read_pot_file(int i, int j, char *potf_name); - void uf3_read_pot_file(int i, int j, int k, char *potf_name); - void uf3_read_unified_pot_file(char *potf_name); - void communicate(); - int nbody_flag, n2body_pot_files, n3body_pot_files, tot_pot_files; - int bsplines_created; - bool pot_3b; int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; double **knot_spacing_2b, ****knot_spacing_3b; - virtual void allocate(); - void create_bsplines(); - void create_cached_constants_2b(); - void create_cached_constants_3b(); - //struct UF3Impl *uf3_impl; //PIMPLE (pointer-to-implementation) - //UF3Impl *get_UF3Impl(); - int get_starting_index_uniform_2b(int i, int j, double r); - int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim); - int get_starting_index_nonuniform_2b(int i, int j, double r); - int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim); - int (PairUF3::*get_starting_index_2b)(int i, int j, double r); - int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); - - int max_num_knots_2b = 0; - int max_num_coeff_2b = 0; - int max_num_knots_3b = 0; - int max_num_coeff_3b = 0; + double ***n2b_knots_array, ***n2b_coeff_array; int **n2b_knots_array_size, **n2b_coeff_array_size; double ****cached_constants_2b, ****cached_constants_2b_deri; - int ***map_3b, tot_interaction_count_3b; + int ***map_3b; double ***n3b_knots_array, ****n3b_coeff_array; int **n3b_knots_array_size, **n3b_coeff_array_size; double ****coeff_for_der_jk, ****coeff_for_der_ik,****coeff_for_der_ij; double ****cached_constants_3b, ****cached_constants_3b_deri; - - /*void uf3_read_2b_pot_block(int itype, int jtype, std::string iele, - std::string jele, - TextFileReader &txtfilereader); - - void uf3_read_3b_pot_block(int itype, int jtype, int ktype, - std::string iele, std::string jele, - std::string kele, - TextFileReader &txtfilereader);*/ - - //Accessor function called by pair_uf3_kokkos.cpp - //Will probably be removed once std::vector are converted to arrays - /*std::vector>>& get_n2b_knot(); - std::vector>>& get_n2b_coeff(); - std::vector>>>>& get_n3b_knot_matrix(); - std::vector>>& get_n3b_coeff_matrix_key(std::string key); - double get_knot_spacing_2b(int i, int j); - double get_knot_spacing_3b_ij(int i, int j, int k); - double get_knot_spacing_3b_ik(int i, int j, int k); - double get_knot_spacing_3b_jk(int i, int j, int k);*/ int *neighshort, maxshort; // short neighbor list array for 3body interaction + + void uf3_read_unified_pot_file(char *potf_name); + void communicate(); + int bsplines_created; + bool pot_3b; + virtual void allocate(); + void create_bsplines(); + void create_cached_constants_2b(); + void create_cached_constants_3b(); + + int get_starting_index_uniform_2b(int i, int j, double r); + int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim); + + int get_starting_index_nonuniform_2b(int i, int j, double r); + int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim); + + int (PairUF3::*get_starting_index_2b)(int i, int j, double r); + int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); + + int nbody_flag = 3; + int max_num_knots_2b = 0; + int max_num_coeff_2b = 0; + int max_num_knots_3b = 0; + int max_num_coeff_3b = 0; + int tot_interaction_count_3b = 0; }; } // namespace LAMMPS_NS From ab8e4b7676ae0db90425b396563404a4955a5688 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 19:28:27 -0400 Subject: [PATCH 083/258] Fixed trailing whitespace --- src/ML-UF3/pair_uf3.cpp | 18 +++++++++--------- src/ML-UF3/pair_uf3.h | 10 +++++----- 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 1f306b5204..19bec2d811 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -1278,7 +1278,7 @@ void PairUF3::create_cached_constants_3b() for(int k = 1; k < num_of_elements + 1; k++) { int map_to = map_3b[i][j][k]; double **knots_for_der = nullptr;//new double*[3]; - + //n3b_knots_array_size[map_to][0] for jk knot vector --> always largest memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0]-1, "pair:knots_for_der"); @@ -1553,7 +1553,7 @@ void PairUF3::compute(int eflag, int vflag) double rij_th = rij*rij_sq; double rik_th = rik*rik_sq; double rjk_th = rjk*rjk_sq; - + int map_to = map_3b[itype][jtype][ktype]; int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); @@ -1909,7 +1909,7 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * sizeof(double); //min_cut_3b - + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_3b @@ -1919,13 +1919,13 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * sizeof(double); //n2b_coeff_array - + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_knots_array_size bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_coeff_array_size - + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * 16 * sizeof(double); //cached_constants_2b, - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) * + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) * 9 * sizeof(double); //cached_constants_2b_deri @@ -1936,13 +1936,13 @@ double PairUF3::memory_usage() bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * sizeof(double); //n3b_knots_array bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * max_num_coeff_3b * sizeof(double); //n3b_coeff_array - + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * max_num_coeff_3b * 3 * sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij - + bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16 * sizeof(double); //cached_constants_3b bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16 @@ -1956,6 +1956,6 @@ double PairUF3::memory_usage() //max_num_knots_2b, max_num_coeff_2b, //max_num_knots_3b, max_num_coeff_3b bytes += (double) 1 * sizeof(bool); //pot_3b - + return bytes; } diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 6c1aeae42c..9c6ec5022f 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -49,7 +49,7 @@ class PairUF3 : public Pair { int ***setflag_3b, **knot_spacing_type_2b, ***knot_spacing_type_3b; double **cut, ***cut_3b, **cut_3b_list, ****min_cut_3b; double **knot_spacing_2b, ****knot_spacing_3b; - + double ***n2b_knots_array, ***n2b_coeff_array; int **n2b_knots_array_size, **n2b_coeff_array_size; double ****cached_constants_2b, ****cached_constants_2b_deri; @@ -61,7 +61,7 @@ class PairUF3 : public Pair { double ****cached_constants_3b, ****cached_constants_3b_deri; int *neighshort, maxshort; // short neighbor list array for 3body interaction - + void uf3_read_unified_pot_file(char *potf_name); void communicate(); int bsplines_created; @@ -70,13 +70,13 @@ class PairUF3 : public Pair { void create_bsplines(); void create_cached_constants_2b(); void create_cached_constants_3b(); - + int get_starting_index_uniform_2b(int i, int j, double r); int get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim); - + int get_starting_index_nonuniform_2b(int i, int j, double r); int get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim); - + int (PairUF3::*get_starting_index_2b)(int i, int j, double r); int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); From 4a8ed1bc78996d6707faddaffae6dc4d5da8a574 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Thu, 2 May 2024 19:28:58 -0400 Subject: [PATCH 084/258] Removed dead code, fixed trailing whitespace --- src/KOKKOS/pair_uf3_kokkos.cpp | 190 +++++++-------------------------- 1 file changed, 38 insertions(+), 152 deletions(-) diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index d24ba44d9f..4a3bcc164b 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -113,32 +113,13 @@ template void PairUF3Kokkos::coeff(int narg, char PairUF3::coeff(narg,arg); //Also calls allocate internally //Grows arrays to the right dimensions --> setflag, cutsq, cut, knot_spacing_type_2b, - //n2b_knot, n2b_coeff, UFBS2b, n2b_knot[i], n2b_coeff[i], UFBS2b[i], setflag_3b, - //cut_3b, cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, - //UFBS3b, neighshort + //knot_spacing_2b, n2b_knots_array_size, n2b_coeff_array_size, setflag_3b, + //cut_3b, cut_3b_list, min_cut_3b, knot_spacing_type_3b, knot_spacing_3b, + //tot_interaction_count_3b, map_3b, n3b_knots_array_size, n3b_coeff_array_size, + //neighshort // //Also reads the pot_files_internally - -/* copy_2d(d_cutsq, cutsq, num_of_elements + 1, num_of_elements + 1); //copy cutsq from - //host to device memory - if (pot_3b) { - copy_3d(d_cut_3b, cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); - copy_2d(d_cut_3b_list, cut_3b_list, num_of_elements + 1, num_of_elements + 1); - } else { - //why are we allocating space to d_cut_3b, d_cut_3b_list if the pot is 2-body only? - Kokkos::realloc(d_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); - Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); - } - //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, - //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, - //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, - //neighshort - - //UFBS2b and UFBS3b are array of objects. Bad idea to use kokkos view(array) - //for it - create_2b_coefficients(); - if (pot_3b) create_3b_coefficients();*/ } template @@ -214,21 +195,10 @@ template void PairUF3Kokkos::create_coefficients( const int num_of_elements = atom->ntypes; coefficients_created = 1; - /*for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++) { - //Check for knot_spacing type - //Currently only uniform is supported - if (UFBS2b[i][j].knot_spacing_type != 0) - error->all(FLERR,"UF3Kokkos: Currently only uniform knot-spacing is suupoted"); - } - }*/ - if (pot_3b) { for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { for (int k = 1; k < num_of_elements + 1; k++) { - /*if (UFBS3b[i][j][k].knot_spacing_type != 0) - error->all(FLERR,"UF3Kokkos: Currently only uniform knot-spacing is suupoted");*/ k_cut_3b.h_view(i,j,k) = cut_3b[i][j][k]; // Notice the order of min_cut_3b[i][j][k] @@ -240,24 +210,14 @@ template void PairUF3Kokkos::create_coefficients( k_min_cut_3b.h_view(i,j,k,0) = min_cut_3b[i][j][k][0]; k_min_cut_3b.h_view(i,j,k,1) = min_cut_3b[i][j][k][1]; k_min_cut_3b.h_view(i,j,k,2) = min_cut_3b[i][j][k][2]; - //k_cut_3b.h_view(i,k,j) = cut_3b[i][k][j]; } } } k_cut_3b.template modify(); k_min_cut_3b.template modify(); } - //copy_2d(d_cutsq, cutsq, num_of_elements + 1, num_of_elements + 1); //copy cutsq from - //host to device memory - /*if (pot_3b) { - copy_3d(d_cut_3b, cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); - copy_2d(d_cut_3b_list, cut_3b_list, num_of_elements + 1, num_of_elements + 1); - } else { - //why are we allocating space to d_cut_3b, d_cut_3b_list if the pot is 2-body only? - Kokkos::realloc(d_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); - Kokkos::realloc(d_cut_3b_list, num_of_elements + 1, num_of_elements + 1); - }*/ - //No allocation for device equivalent of --> setflag, cut, knot_spacing_type_2b, + + //No allocation on device for --> setflag, cut, knot_spacing_type_2b, //n2b_knot, n2b_coeff, n2b_knot[i], n2b_coeff[i], setflag_3b, cut_3b, //cut_3b_list, min_cut_3b, knot_spacing_type_3b, cut_3b_list, n3b_knot_matrix, //neighshort @@ -272,8 +232,6 @@ template void PairUF3Kokkos::create_coefficients( template void PairUF3Kokkos::create_2b_coefficients() { const int num_of_elements = atom->ntypes; - //std::vector>>& n2b_knot = get_n2b_knot(); - //std::vector>>& n2b_coeff = get_n2b_coeff(); // Setup interaction pair map //TODO: Instead of using map2b and map3b use simple indexing @@ -292,8 +250,6 @@ template void PairUF3Kokkos::create_2b_coefficien // Count max knots for array size int max_knots = max_num_knots_2b; - /*for (int i = 1; i < n2b_knot.size(); i++) - for (int j = i; j < n2b_knot[i].size(); j++) max_knots = max(max_knots, n2b_knot[i][j].size());*/ // Copy coefficients to view @@ -303,7 +259,6 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { for (int k = 0; k < max_num_coeff_2b; k++) { - //n2b_coeff[i][j].size(); k++) { d_coefficients_2b_view(map2b_view(i, j), k) = n2b_coeff_array[i][j][k]; } } @@ -320,10 +275,9 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { for (int k = 0; k < max_num_knots_2b; k++) { - //n2b_knot[i][j].size(); k++) { d_n2b_knot_view(map2b_view(i, j), k) = n2b_knots_array[i][j][k]; } - d_n2b_knot_spacings_view(map2b_view(i, j)) = n2b_knots_array[i][j][4] - n2b_knots_array[i][j][3];//get_knot_spacing_2b(i,j); + d_n2b_knot_spacings_view(map2b_view(i, j)) = n2b_knots_array[i][j][4] - n2b_knots_array[i][j][3]; } } @@ -353,7 +307,6 @@ template void PairUF3Kokkos::create_2b_coefficien for (int i = 1; i < num_of_elements + 1; i++) { for (int j = i; j < num_of_elements + 1; j++) { for (int l = 0; l < n2b_knots_array_size[i][j] - 5; l++) { - //n2b_knot[i][j].size() - 5; l++) { double dntemp4 = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); double coeff = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp4; auto c = get_dnconstants(&n2b_knots_array[i][j][l + 1], coeff); @@ -369,10 +322,6 @@ template void PairUF3Kokkos::create_2b_coefficien template void PairUF3Kokkos::create_3b_coefficients() { const int num_of_elements = atom->ntypes; - //std::vector>>>>& n3b_knot_matrix = - // get_n3b_knot_matrix(); - //std::unordered_map>>>& - // n3b_coeff_matrix = get_n3b_coeff_matrix(); // Init interaction map for 3B Kokkos::realloc(map3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1); @@ -384,7 +333,6 @@ template void PairUF3Kokkos::create_3b_coefficien for (int k = 1; k < num_of_elements + 1; k++) { map3b_view(i, j, k) = interaction_count; interaction_count++; - // map3b_view(i, k, j) = interaction_count++; } } } @@ -399,14 +347,6 @@ template void PairUF3Kokkos::create_3b_coefficien //n3b_knot_matrix[i][j][k][2] is the knot_vector along ij, //see pair_uf3.cpp for more details - /*for (int i = 1; i < n3b_knot_matrix.size(); i++) - for (int j = 1; j < n3b_knot_matrix[i].size(); j++) - for (int k = 1; k < n3b_knot_matrix[i][j].size(); k++) - max_knots = - max(max_knots, - max(n3b_knot_matrix[i][j][k][0].size(), - max(n3b_knot_matrix[i][j][k][1].size(), - n3b_knot_matrix[i][j][k][2].size())));*/ // Init knot matrix view @@ -415,28 +355,27 @@ template void PairUF3Kokkos::create_3b_coefficien auto d_n3b_knot_matrix_view = Kokkos::create_mirror(d_n3b_knot_matrix); auto d_n3b_knot_matrix_spacings_view = Kokkos::create_mirror(d_n3b_knot_matrix_spacings); - for (int i = 1; i < num_of_elements + 1; i++)//n3b_knot_matrix.size(); i++) - for (int j = 1; j < num_of_elements + 1; j++)//n3b_knot_matrix[i].size(); j++) - for (int k = 1; k < num_of_elements + 1; k++){//n3b_knot_matrix[i][j].size(); k++) { - for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++)//n3b_knot_matrix[i][j][k][0].size(); m++) + for (int i = 1; i < num_of_elements + 1; i++) + for (int j = 1; j < num_of_elements + 1; j++) + for (int k = 1; k < num_of_elements + 1; k++) { + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][0]; m++) d_n3b_knot_matrix_view(map3b_view(i, j, k), 0, m) = - n3b_knots_array[map_3b[i][j][k]][0][m];//n3b_knot_matrix[i][j][k][0][m]; - for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++)//n3b_knot_matrix[i][j][k][1].size(); m++) + n3b_knots_array[map_3b[i][j][k]][0][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][1]; m++) d_n3b_knot_matrix_view(map3b_view(i, j, k), 1, m) = - n3b_knots_array[map_3b[i][j][k]][1][m];//n3b_knot_matrix[i][j][k][1][m]; - for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++)//n3b_knot_matrix[i][j][k][2].size(); m++) + n3b_knots_array[map_3b[i][j][k]][1][m]; + for (int m = 0; m < n3b_knots_array_size[map_3b[i][j][k]][2]; m++) d_n3b_knot_matrix_view(map3b_view(i, j, k), 2, m) = - n3b_knots_array[map_3b[i][j][k]][2][m];//n3b_knot_matrix[i][j][k][2][m]; + n3b_knots_array[map_3b[i][j][k]][2][m]; d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),2) = - n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3];//get_knot_spacing_3b_ij(i,j,k); - //uf3_impl->UFBS3b[i][j][k].knot_spacing_ij; + n3b_knots_array[map_3b[i][j][k]][2][4] - n3b_knots_array[map_3b[i][j][k]][2][3]; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),1) = - n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3];//get_knot_spacing_3b_ik(i,j,k); - //uf3_impl->UFBS3b[i][j][k].knot_spacing_ik; + n3b_knots_array[map_3b[i][j][k]][1][4] - n3b_knots_array[map_3b[i][j][k]][1][3]; + d_n3b_knot_matrix_spacings_view(map3b_view(i, j, k),0) = - n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3];//get_knot_spacing_3b_jk(i,j,k); - //uf3_impl->UFBS3b[i][j][k].knot_spacing_jk; + n3b_knots_array[map_3b[i][j][k]][0][4] - n3b_knots_array[map_3b[i][j][k]][0][3]; } Kokkos::deep_copy(d_n3b_knot_matrix, d_n3b_knot_matrix_view); Kokkos::deep_copy(d_n3b_knot_matrix_spacings, d_n3b_knot_matrix_spacings_view); @@ -451,13 +390,12 @@ template void PairUF3Kokkos::create_3b_coefficien for (int k = 1; k < num_of_elements + 1; k++) { d_n3b_knot_spacings_view(map3b_view(i, j, k), 0) = 1 / (n3b_knots_array[map_3b[i][j][k]][0][5] - n3b_knots_array[map_3b[i][j][k]][0][4]); - //(n3b_knot_matrix[i][j][k][0][5] - n3b_knot_matrix[i][j][k][0][4]); + d_n3b_knot_spacings_view(map3b_view(i, j, k), 1) = 1 / (n3b_knots_array[map_3b[i][j][k]][1][5] - n3b_knots_array[map_3b[i][j][k]][1][4]); - //(n3b_knot_matrix[i][j][k][1][5] - n3b_knot_matrix[i][j][k][1][4]); + d_n3b_knot_spacings_view(map3b_view(i, j, k), 2) = 1 / (n3b_knots_array[map_3b[i][j][k]][2][5] - n3b_knots_array[map_3b[i][j][k]][2][4]); - //(n3b_knot_matrix[i][j][k][2][5] - n3b_knot_matrix[i][j][k][2][4]); } } } @@ -472,14 +410,11 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - //std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - //std::vector>> n3b_coeff_matrix_key = - // get_n3b_coeff_matrix_key(key); - for (int i = 0; i < n3b_coeff_array_size[map_3b[n][m][o]][0]; i++) {//n3b_coeff_matrix_key.size(); i++) { - for (int j = 0; j < n3b_coeff_array_size[map_3b[n][m][o]][1]; j++) {//n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < n3b_coeff_array_size[map_3b[n][m][o]][2]; k++) {//n3b_coeff_matrix_key[i][j].size() - 1; k++) { + for (int i = 0; i < n3b_coeff_array_size[map_3b[n][m][o]][0]; i++) { + for (int j = 0; j < n3b_coeff_array_size[map_3b[n][m][o]][1]; j++) { + for (int k = 0; k < n3b_coeff_array_size[map_3b[n][m][o]][2]; k++) { d_coefficients_3b_view(map3b_view(n, m, o), i, j, k) = - n3b_coeff_array[map_3b[n][m][o]][i][j][k];//n3b_coeff_matrix_key[i][j][k]; + n3b_coeff_array[map_3b[n][m][o]][i][j][k]; } } } @@ -510,49 +445,42 @@ template void PairUF3Kokkos::create_3b_coefficien for (int n = 1; n < num_of_elements + 1; n++) { for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { - //std::string key = std::to_string(n) + std::to_string(m) + std::to_string(o); - //std::vector>> n3b_coeff_matrix_key = - // get_n3b_coeff_matrix_key(key); int coeff_dim1 = n3b_coeff_array_size[map_3b[n][m][o]][0]; int coeff_dim2 = n3b_coeff_array_size[map_3b[n][m][o]][1]; int coeff_dim3 = n3b_coeff_array_size[map_3b[n][m][o]][2]; - for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size(); i++) { - for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size() - 1; k++) { + for (int i = 0; i < coeff_dim1; i++) { + for (int j = 0; j < coeff_dim2; j++) { + for (int k = 0; k < coeff_dim3; k++) { F_FLOAT dntemp4 = 3 / (n3b_knots_array[map_3b[n][m][o]][0][k + 4] - n3b_knots_array[map_3b[n][m][o]][0][k + 1]); - //(n3b_knot_matrix[n][m][o][0][k + 4] - n3b_knot_matrix[n][m][o][0][k + 1]); + d_dncoefficients_3b_view(map3b_view(n, m, o), 2, i, j, k) = (n3b_coeff_array[map_3b[n][m][o]][i][j][k + 1] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; - //(n3b_coeff_matrix_key[i][j][k + 1] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size(); i++) { + for (int i = 0; i < coeff_dim1; i++) { std::vector> dncoeff_vect2; - for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size() - 1; j++) { + for (int j = 0; j < coeff_dim2; j++) { F_FLOAT dntemp4 = 3 / (n3b_knots_array[map_3b[n][m][o]][1][j + 4] - n3b_knots_array[map_3b[n][m][o]][1][j + 1]); - //(n3b_knot_matrix[n][m][o][1][j + 4] - n3b_knot_matrix[n][m][o][1][j + 1]); + std::vector dncoeff_vect; - for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size(); k++) { + for (int k = 0; k < coeff_dim3; k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 1, i, j, k) = (n3b_coeff_array[map_3b[n][m][o]][i][j + 1][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; - //(n3b_coeff_matrix_key[i][j + 1][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } - for (int i = 0; i < coeff_dim1; i++) {//n3b_coeff_matrix_key.size() - 1; i++) { + for (int i = 0; i < coeff_dim1; i++) { F_FLOAT dntemp4 = 3 / (n3b_knots_array[map_3b[n][m][o]][2][i + 4] - n3b_knots_array[map_3b[n][m][o]][2][i + 1]); - //(n3b_knot_matrix[n][m][o][2][i + 4] - n3b_knot_matrix[n][m][o][2][i + 1]); - for (int j = 0; j < coeff_dim2; j++) {//n3b_coeff_matrix_key[i].size(); j++) { - for (int k = 0; k < coeff_dim3; k++) {//n3b_coeff_matrix_key[i][j].size(); k++) { + for (int j = 0; j < coeff_dim2; j++) { + for (int k = 0; k < coeff_dim3; k++) { d_dncoefficients_3b_view(map3b_view(n, m, o), 0, i, j, k) = (n3b_coeff_array[map_3b[n][m][o]][i + 1][j][k] - n3b_coeff_array[map_3b[n][m][o]][i][j][k]) * dntemp4; - //(n3b_coeff_matrix_key[i + 1][j][k] - n3b_coeff_matrix_key[i][j][k]) * dntemp4; } } } @@ -575,25 +503,19 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 4; l++) { - //n3b_knot_matrix[n][m][o][2].size() - 4; l++) { auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); - //auto c = get_constants(&n3b_knot_matrix[n][m][o][2][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 0, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 4; l++) { - //n3b_knot_matrix[n][m][o][1].size() - 4; l++) { auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); - //auto c = get_constants(&n3b_knot_matrix[n][m][o][1][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 1, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } for (int l = 0; l < n3b_knots_array_size[map_3b[n][m][o]][0] -4; l++) { - //n3b_knot_matrix[n][m][o][0].size() - 4; l++) { auto c = get_constants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); - //auto c = get_constants(&n3b_knot_matrix[n][m][o][0][l], 1); for (int k = 0; k < 16; k++) constants_3b_view(map3b_view(n, m, o), 2, l, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -610,25 +532,19 @@ template void PairUF3Kokkos::create_3b_coefficien for (int m = 1; m < num_of_elements + 1; m++) { for (int o = 1; o < num_of_elements + 1; o++) { for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][2] - 5; l++) { - //n3b_knot_matrix[n][m][o][2].size() - 5; l++) { auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][2][l], 1); - //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][2][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 0, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][1] - 5; l++) { - //n3b_knot_matrix[n][m][o][1].size() - 5; l++) { auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][1][l], 1); - //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][1][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 1, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; } for (int l = 1; l < n3b_knots_array_size[map_3b[n][m][o]][0] - 5; l++) { - //n3b_knot_matrix[n][m][o][0].size() - 5; l++) { auto c = get_dnconstants(&n3b_knots_array[map_3b[n][m][o]][0][l], 1); - //auto c = get_dnconstants(&n3b_knot_matrix[n][m][o][0][l], 1); for (int k = 0; k < 9; k++) dnconstants_3b_view(map3b_view(n, m, o), 2, l - 1, k) = (std::isinf(c[k]) || std::isnan(c[k])) ? 0 : c[k]; @@ -804,36 +720,6 @@ KOKKOS_INLINE_FUNCTION void PairUF3Kokkos::threebody( } } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -/*template void PairUF3Kokkos::init_style() -{ - - PairUF3::init_style(); - - neighflag = lmp->kokkos->neighflag; - - auto request = neighbor->find_request(this); - request->set_kokkos_host(std::is_same::value && - !std::is_same::value); - request->set_kokkos_device(std::is_same::value); - - request->enable_full(); - // request->enable_ghost(); -}*/ - -/* ---------------------------------------------------------------------- - init list sets the pointer to full neighbour list requested in previous function -------------------------------------------------------------------------- */ - -//template -//void PairUF3Kokkos::init_list(int /*id*/, class NeighList *ptr) -//{ -// list = ptr; -//} - template void PairUF3Kokkos::compute(int eflag_in, int vflag_in) { eflag = eflag_in; From ca675b557f2e1a22b97dc544a679e8563a7e9f4b Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 3 May 2024 11:23:42 +0100 Subject: [PATCH 085/258] Minor edits for python2/3 support, improved comments --- examples/PACKAGES/cgdna/util/generate.py | 14 ++++++++++---- examples/PACKAGES/cgdna/util/lmp2vis.py | 8 +++++++- examples/PACKAGES/cgdna/util/nbps.py | 12 +++++++++--- 3 files changed, 26 insertions(+), 8 deletions(-) diff --git a/examples/PACKAGES/cgdna/util/generate.py b/examples/PACKAGES/cgdna/util/generate.py index e85661abb1..0d8630c88b 100644 --- a/examples/PACKAGES/cgdna/util/generate.py +++ b/examples/PACKAGES/cgdna/util/generate.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -16,16 +15,23 @@ /* ---------------------------------------------------------------------- Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ -""" +Program: generate.py -""" -Import basic modules +Generates a simple initial ssDNA or dsDNA configuration from a given sequence. +For dsDNA the sequence should be preceded by the 'DOUBLE' keyword. + +Usage: +$$ python generate.py box_offset box_length sequence_file """ # for python2/3 compatibility from __future__ import print_function +#!/usr/bin/env python +""" +Import basic modules +""" import sys, os, timeit from timeit import default_timer as timer diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py index 9ce856b745..ac74bdb9f6 100644 --- a/examples/PACKAGES/cgdna/util/lmp2vis.py +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -32,6 +31,13 @@ The LAMMPS trajectory input file needs to contain the following data columns: id mol type x y z vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] """ +# for python2/3 compatibility +from __future__ import print_function +#!/usr/bin/env python + +""" +Import basic modules +""" import sys, math, subprocess # converts quaternion DOF into local body reference frame diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py index 6a60550750..d48633f391 100644 --- a/examples/PACKAGES/cgdna/util/nbps.py +++ b/examples/PACKAGES/cgdna/util/nbps.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -17,16 +16,23 @@ Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ -Program: +Program: nbps.py + +Calculates the number of base pairs based on proximity of hydrogen bonding +interaction sites in oxDNA2. Usage: -$$ python +$$ python nbps.py input_filename output_filename Requirements: The LAMMPS trajectory input file needs to contain the following data columns: id mol type x y z c_quat[1] c_quat[2] c_quat[3] c_quat[4] """ +# for python2/3 compatibility +from __future__ import print_function +#!/usr/bin/env python + import sys, math, subprocess # converts quaternion DOF into local body reference frame From 775a73b67cd526b7d960af339d38fd76fa6eb2ac Mon Sep 17 00:00:00 2001 From: Kierran Falloon Date: Fri, 3 May 2024 15:00:29 +0100 Subject: [PATCH 086/258] cgDNA 'real' units and potential file reading for non-modifiable potential parameters (#15) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * oxDNA potential file reading and real units This allows for pair and bond coefficients to be read from an appropriately formatted potential file, and also allows for the use of 'real' units within oxDNA1. The correct backend coefficients for pair and bonded interactions are set when the atom vector is initialised through the "ConstantsOxdna" class, based on the units specified within the input file. * Extract seqav/seqdep and temp from potential files Also includes miscellaneous string consistency changes and removes unnecessary parameter from reader.next_line instances. * oxDNA2 potential file reading and real units This extends previous changes to oxDNA2 specific potentials, being FENE, excluded volume, coaxial stacking and Debye-Hückel. Units now default to LJ values rather than 0. * oxDNA potential files * LJ <-> real units conversion tool Converts standard oxDNA data and input file to real units, with inverse flag available for real -> LJ. * oxRNA2 potential file reading and real units For RNA, d_cs_x is treated as d_cs within ConstantsOxdna in order to reduce code duplication and complexity. * Reparameterise real units * Generalise PotentialFileReader logs * Extract stk xi and kappa from potential files This allows users to edit these values from the input script, as is documented, rather than them being within the potential files. * Real unit and potential file documentation This adds examples for real unit parameters and specific potential file documentation for each bond and pair style. --- doc/src/bond_oxdna.rst | 50 +- doc/src/pair_oxdna.rst | 74 ++- doc/src/pair_oxdna2.rst | 79 +++- doc/src/pair_oxrna2.rst | 85 +++- examples/PACKAGES/cgdna/util/lj2real.py | 604 ++++++++++++++++++++++++ potentials/oxdna.lj | 10 + potentials/oxdna.real | 10 + potentials/oxdna2.lj | 11 + potentials/oxdna2.real | 11 + potentials/oxrna2.lj | 12 + potentials/oxrna2.real | 12 + src/CG-DNA/atom_vec_oxdna.cpp | 4 + src/CG-DNA/bond_oxdna2_fene.cpp | 5 +- src/CG-DNA/bond_oxdna_fene.cpp | 46 +- src/CG-DNA/bond_oxrna2_fene.cpp | 6 +- src/CG-DNA/constants_oxdna.cpp | 69 +++ src/CG-DNA/constants_oxdna.h | 65 +++ src/CG-DNA/pair_oxdna2_coaxstk.cpp | 118 ++++- src/CG-DNA/pair_oxdna2_dh.cpp | 40 +- src/CG-DNA/pair_oxdna2_excv.cpp | 5 +- src/CG-DNA/pair_oxdna_coaxstk.cpp | 126 ++++- src/CG-DNA/pair_oxdna_excv.cpp | 88 +++- src/CG-DNA/pair_oxdna_hbond.cpp | 141 +++++- src/CG-DNA/pair_oxdna_stk.cpp | 107 ++++- src/CG-DNA/pair_oxdna_xstk.cpp | 135 +++++- src/CG-DNA/pair_oxrna2_dh.cpp | 5 +- src/CG-DNA/pair_oxrna2_excv.cpp | 6 +- src/CG-DNA/pair_oxrna2_stk.cpp | 129 ++++- src/CG-DNA/pair_oxrna2_xstk.cpp | 120 ++++- 29 files changed, 1970 insertions(+), 203 deletions(-) create mode 100644 examples/PACKAGES/cgdna/util/lj2real.py create mode 100644 potentials/oxdna.lj create mode 100644 potentials/oxdna.real create mode 100644 potentials/oxdna2.lj create mode 100644 potentials/oxdna2.real create mode 100644 potentials/oxrna2.lj create mode 100644 potentials/oxrna2.real create mode 100644 src/CG-DNA/constants_oxdna.cpp create mode 100644 src/CG-DNA/constants_oxdna.h diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index 1bce606da7..8c2ddfa5a0 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -27,6 +27,7 @@ Examples .. code-block:: LAMMPS + # LJ units bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 @@ -36,6 +37,30 @@ Examples bond_style oxrna2/fene bond_coeff * 2.0 0.25 0.76107 + bond_style oxdna/fene + bond_coeff * oxdna.lj + + # Real units + bond_style oxdna/fene + bond_coeff * 11.92337812042065 2.1295 6.409795 + + bond_style oxdna2/fene + bond_coeff * 11.92337812042065 2.1295 6.4430152 + + bond_style oxrna2/fene + bond_coeff * 11.92337812042065 2.1295 6.482800913 + + bond_style oxrna2/fene + bond_coeff * oxrna2.real + +.. note:: + The coefficients in the above examples have to be kept fixed and cannot + be changed without reparameterizing the entire model. They are provided in forms + compatible with both *units lj* and *units real* (see documentation of :doc:`units `). + These can also be read from a potential file with correct unit style by specifying the name + of the file. Several potential files for each unit style are included in the + /potentials/ directory of the LAMMPS distribution. + Description """"""""""" @@ -73,8 +98,6 @@ commands: *oxdna2/hbond* and an additional Debye-Hueckel pair style *oxdna2/dh* have to be defined. The same applies to the oxRNA2 :ref:`(Sulc1) ` styles. - The coefficients in the above example have to be kept fixed and cannot - be changed without reparameterizing the entire model. .. note:: @@ -113,6 +136,29 @@ and for sequence-specific hydrogen-bonding and stacking interactions ---------- +Potential file reading +"""""""""""""""""""""" + +For each style oxdna, oxdna2 and oxrna2, the first parameter argument can be a filename, and if it is, no further arguments should be supplied. Therefore the following command: + +.. code-block:: LAMMPS + + bond_style oxdna/fene + bond_coeff * oxdna.lj + +will be interpreted as a request to read the (FENE) potential :ref:`(Ouldridge) ` parameters from the file with the given name. +The file can define multiple potential parameters for both bonded and pair interactions, but for the above bonded interactions there must exist in the file a line of the form: + +.. code-block:: LAMMPS + + * fene epsilon delta r0 + +There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ +directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index dab1c2a230..2781cffab8 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -49,6 +49,7 @@ Examples .. code-block:: LAMMPS + # LJ units pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff * * oxdna/stk seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 @@ -58,6 +59,40 @@ Examples pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv oxdna.lj + pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna.lj + pair_coeff * * oxdna/hbond seqav oxdna.lj + pair_coeff 1 4 oxdna/hbond seqav oxdna.lj + pair_coeff 2 3 oxdna/hbond seqav oxdna.lj + pair_coeff * * oxdna/xstk oxdna.lj + pair_coeff * * oxdna/coaxstk oxdna.lj + + # Real units + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 + pair_coeff * * oxdna/stk seqdep 300.0 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 1 4 oxdna/hbond seqdep 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 2 3 oxdna/hbond seqdep 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 + pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 -0.65 2.0 -0.65 + + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv oxdna.real + pair_coeff * * oxdna/stk seqav 300.0 8.01727944817084 0.005279604 oxdna.real + pair_coeff * * oxdna/hbond seqav oxdna.real + pair_coeff 1 4 oxdna/hbond seqav oxdna.real + pair_coeff 2 3 oxdna/hbond seqav oxdna.real + pair_coeff * * oxdna/xstk oxdna.real + pair_coeff * * oxdna/coaxstk oxdna.real + +.. note:: + + The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the + /potentials/ directory of the LAMMPS distribution. + Description """"""""""" @@ -85,7 +120,7 @@ for a detailed description of the oxDNA force field. *oxdna/fene* for the connectivity of the phosphate backbone (see also documentation of :doc:`bond_style oxdna/fene `). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 in the above example) + Exceptions are the first four coefficients after *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 and corresponding *real unit* equivalents in the above examples) and the first coefficient after *oxdna/hbond* (seq=seqdep in the above example). When using a Langevin thermostat, e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` @@ -115,6 +150,43 @@ and :ref:`(Sulc) `. ---------- +Potential file reading +"""""""""""""""""""""" + +For each pair style above the first non-modifiable argument can be a filename, and if it is, no further arguments should be supplied. Therefore the following command: + +.. code-block:: LAMMPS + + pair_coeff 1 4 oxdna/hbond seqav oxdna.lj + +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: + +.. code-block:: LAMMPS + + 1 4 hbond + +If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: + +.. code-block:: LAMMPS + + pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk + pair_coeff * * oxdna/excv oxdna.lj + pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna/hbond seqav oxdna.lj + pair_coeff 1 4 oxdna/hbond seqav oxdna.lj + pair_coeff 2 3 oxdna/hbond seqav oxdna.lj + pair_coeff * * oxdna/xstk oxdna.lj + pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +will read the stacking and coaxial stacking potential parameters from the manual specification and all others from the potential file *oxdna.lj*. + +There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ +directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 5cac7d8f77..d1d9d741e2 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -57,6 +57,7 @@ Examples .. code-block:: LAMMPS + # LJ units pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 @@ -67,6 +68,43 @@ Examples pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 0.5 0.815 + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv oxdna2.lj + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj + pair_coeff * * oxdna2/hbond seqdep oxdna2.lj + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj + pair_coeff * * oxdna2/xstk oxdna2.lj + pair_coeff * * oxdna2/coaxstk oxdna2.lj + pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2.lj + + # Real units + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 + pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 + pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 + pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 40.0 3.116592653589793 + pair_coeff * * oxdna2/dh 300.0 0.5 0.815 + + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv oxdna2.real + pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 oxdna2.real + pair_coeff * * oxdna2/hbond seqdep oxdna2.real + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.real + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.real + pair_coeff * * oxdna2/xstk oxdna2.real + pair_coeff * * oxdna2/coaxstk oxdna2.real + pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2.real + +.. note:: + + The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the + /potentials/ directory of the LAMMPS distribution. + Description """"""""""" @@ -94,7 +132,7 @@ and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 fo *oxdna2/fene* for the connectivity of the phosphate backbone (see also documentation of :doc:`bond_style oxdna2/fene `). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), + Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 and corresponding *real unit* equivalents in the above examples). the first coefficient after *oxdna2/hbond* (seq=seqdep in the above example) and the three coefficients after *oxdna2/dh* (T=0.1, rhos=0.5, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` @@ -122,6 +160,45 @@ Please cite also the relevant oxDNA2 publications ---------- +Potential file reading +"""""""""""""""""""""" + +For each pair style above the first non-modifiable argument can be a filename (with exception of Debye-Hueckel, for which the effective charge argument can be a filename), and if it is, no further arguments should be supplied. +Therefore the following command: + +.. code-block:: LAMMPS + + pair_coeff 1 4 oxdna2/hbond seqdep oxdna.real + +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: + +.. code-block:: LAMMPS + + 1 4 hbond + +If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: + +.. code-block:: LAMMPS + + pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh + pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj + pair_coeff * * oxdna2/hbond seqdep oxdna2.lj + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj + pair_coeff * * oxdna2/xstk oxdna2.lj + pair_coeff * * oxdna2/coaxstk oxdna2.lj + pair_coeff * * oxdna2/dh 0.1 0.5 0.815 + +will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxdna2.lj*. + +There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ +directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. + +---------- + Restrictions """""""""""" diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 7b8220740c..1726e3cbff 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -57,6 +57,7 @@ Examples .. code-block:: LAMMPS + # LJ units pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 @@ -68,11 +69,51 @@ Examples pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv oxrna2.lj + pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj + pair_coeff * * oxrna2/hbond seqdep oxrna2.lj + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff * * oxrna2/xstk oxrna2.lj + pair_coeff * * oxrna2/coaxstk oxrna2.lj + pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2.lj + + # Real units + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 + pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 + pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff 1 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff 2 3 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff 3 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 + pair_coeff * * oxrna2/coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 + pair_coeff * * oxrna2/dh 300.0 0.5 1.02455 + + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv oxrna2.real + pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2.real + pair_coeff * * oxrna2/hbond seqdep oxrna2.real + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.real + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.real + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.real + pair_coeff * * oxrna2/xstk oxrna2.real + pair_coeff * * oxrna2/coaxstk oxrna2.real + pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2.real + +.. note:: + + The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the + /potentials/ directory of the LAMMPS distribution. + Description """"""""""" The *oxrna2* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the +for coarse-grained modelling of RNA. The effective interaction between the nucleotides consists of potentials for the excluded volume interaction *oxrna2/excv*, the stacking *oxrna2/stk*, cross-stacking *oxrna2/xstk* and coaxial stacking interaction *oxrna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxrna2/dh* as well as the hydrogen-bonding interaction *oxrna2/hbond* between complementary pairs of nucleotides on @@ -95,7 +136,7 @@ and :ref:`(Ouldridge) ` for a detailed description of the oxRNA2 fo *oxrna2/fene* for the connectivity of the phosphate backbone (see also documentation of :doc:`bond_style oxrna2/fene `). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 in the above example), + Exceptions are the first four coefficients after *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 and corresponding *real unit* equivalents in the above examples), the first coefficient after *oxrna2/hbond* (seq=seqdep in the above example) and the three coefficients after *oxrna2/dh* (T=0.1, rhos=0.5, qeff=1.02455 in the above example). When using a Langevin thermostat e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` @@ -123,6 +164,46 @@ Please cite also the relevant oxRNA2 publications ---------- +Potential file reading +"""""""""""""""""""""" + +For each pair style above the first non-modifiable argument can be a filename (with exception of Debye-Hueckel, for which the effective charge argument can be a filename), and if it is, no further arguments should be supplied. +Therefore the following command: + +.. code-block:: LAMMPS + + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj + +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: + +.. code-block:: LAMMPS + + 3 4 hbond + +If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: + +.. code-block:: LAMMPS + + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 + pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj + pair_coeff * * oxrna2/hbond seqdep oxrna2.lj + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff * * oxrna2/xstk oxrna2.lj + pair_coeff * * oxrna2/coaxstk oxrna2.lj + pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxrna2.lj*. + +There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ +directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. + +---------- + Restrictions """""""""""" diff --git a/examples/PACKAGES/cgdna/util/lj2real.py b/examples/PACKAGES/cgdna/util/lj2real.py new file mode 100644 index 0000000000..7b4f3bac28 --- /dev/null +++ b/examples/PACKAGES/cgdna/util/lj2real.py @@ -0,0 +1,604 @@ +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + 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 authors: Kierran Falloon (University of Strathclyde, Glasgow) + Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +Program: + +Usage: +$$ python lj2real.py [-i] +$$ [-i] flag is optional and is used to convert real -> LJ units. + +Requirements: +LAMMPS data file and input file. + +This script assumes a input and data file structure similar to those found in examples/PACKAGES/cgdna/examples/. +""" + +import datetime +import os +import sys + + +class Sections: + """Sections of the data file""" + + def __init__( + self, + bounds: bool, + masses: bool, + atoms: bool, + velocities: bool, + ellipsoids: bool, + ): + self.bounds = bounds # xlo, xhi, ylo, yhi, zlo, zhi + self.masses = masses # Masses + self.atoms = atoms # Atoms + self.velocities = velocities # Velocities + self.ellipsoids = ellipsoids # Ellipsoids + + +# Conversion factors +class ConversionFactors: + """Conversion factors for LJ to real units""" + + def __init__(self, invert: bool = False): + self.inverted = False + self.temp_conv_factor = 3000.038822 + self.energy_conv_factor = 5.961689060210325 + self.kT_conv_factor = 0.001987204155 + self.mass_conv_factor = 100.0277580236 + self.length_conv_factor = 8.518 + self.time_conv_factor = 1706.0 + self.vel_conv_factor = 0.004992966002344666 + self.angular_mom_conv_factor = 4.254188991883894 + self.density_conv_factor = 0.2687551067436886 + + self.oxdna_fene_string = "11.92337812042065 2.1295 6.409795" + self.oxdna_excv_string = "11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576" + self.oxdna_stk_string = "0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65" + self.oxdna_hbond_string = "0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna_hbond_1_4_2_3_string = "6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna_xstk_string = "3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68" + self.oxdna_coaxstk_string = "3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65" + + self.oxdna2_fene_string = "11.92337812042065 2.1295 6.4430152" + self.oxdna2_excv_string = "11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576" + self.oxdna2_stk_string = "0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65" + self.oxdna2_hbond_string = "0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna2_hbond_1_4_2_3_string = "6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + self.oxdna2_xstk_string = "3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68" + self.oxdna2_coaxstk_string = "4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793" + + self.oxrna2_fene_string = "11.92337812042065 2.1295 6.482800913" + self.oxrna2_excv_string = "11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576" + self.oxrna2_stk_string = "0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65" + self.oxrna2_hbond_string = "0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_hbond_1_4_2_3_3_4_string = "5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_xstk_string = "4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68" + self.oxrna2_coaxstk_string = "6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65" + + if invert: + self.invert() + + def invert(self): + """Inverts the conversion factors for real -> LJ""" + self.inverted = True + self.temp_conv_factor = 1.0 / self.temp_conv_factor + self.energy_conv_factor = 1.0 / self.energy_conv_factor + self.kT_conv_factor = 1.0 / self.kT_conv_factor + self.mass_conv_factor = 1.0 / self.mass_conv_factor + self.length_conv_factor = 1.0 / self.length_conv_factor + self.time_conv_factor = 1.0 / self.time_conv_factor + self.vel_conv_factor = 1.0 / self.vel_conv_factor + self.angular_mom_conv_factor = 1.0 / self.angular_mom_conv_factor + self.density_conv_factor = 1.0 / self.density_conv_factor + + self.oxdna_fene_string = "2.0 0.25 0.7525" + self.oxdna_excv_string = "2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32" + self.oxdna_stk_string = ( + "6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65" + ) + self.oxdna_hbond_string = "0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxdna_hbond_1_4_2_3_string = "1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxdna_xstk_string = "47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68" + self.oxdna_coaxstk_string = "46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65" + + self.oxdna2_fene_string = "2.0 0.25 0.7564" + self.oxdna2_excv_string = "2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32" + self.oxdna2_stk_string = ( + "6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65" + ) + self.oxdna2_hbond_string = "0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxdna2_hbond_1_4_2_3_string = "1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxdna2_xstk_string = "47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68" + self.oxdna2_coaxstk_string = "58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793" + + self.oxrna2_fene_string = "2.0 0.25 0.761070781051" + self.oxrna2_excv_string = "2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32" + self.oxrna2_stk_string = "6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65" + self.oxrna2_hbond_string = "0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_hbond_1_4_2_3_3_4_string = "0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + self.oxrna2_xstk_string = "59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68" + self.oxrna2_coaxstk_string = "80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65" + + +def check_datafile_header(line: str, sections: Sections): + """Checks for headers to modify corresponding data, since datafile is split into headers. + Modifies the Sections object to keep track of the current section. + + Args: + line (str): The line to check + masses_section (bool): If the current section is the masses section + atoms_section (bool): If the current section is the atoms section + velocities_section (bool): If the current section is the velocities section + ellipsoids_section (bool): If the current section is the ellipsoids section + """ + + if any(header in line for header in ["xlo", "xhi", "ylo", "yhi", "zlo", "zhi"]): + sections.bounds = True + sections.masses = False + sections.atoms = False + sections.velocities = False + sections.ellipsoids = False + elif "Masses" in line: + sections.bounds = False + sections.masses = True + sections.atoms = False + sections.velocities = False + sections.ellipsoids = False + elif "Atoms" in line: + sections.bounds = False + sections.masses = False + sections.atoms = True + sections.velocities = False + sections.ellipsoids = False + elif "Velocities" in line: + sections.bounds = False + sections.masses = False + sections.atoms = False + sections.velocities = True + sections.ellipsoids = False + elif "Ellipsoids" in line: + sections.bounds = False + sections.masses = False + sections.atoms = False + sections.velocities = False + sections.ellipsoids = True + elif "Bonds" in line: + sections.bounds = False + sections.masses = False + sections.atoms = False + sections.velocities = False + sections.ellipsoids = False + + +def modify_datafile(datafile_path: str, conversion_factors: ConversionFactors): + """Modifies the file by header to use real units. + + Args: + datafile_path (str): The path to the file to modify + """ + lines_changed = 0 + current_section = Sections(False, False, False, False, False) + + with open(datafile_path, "r", encoding="UTF-8") as file: + lines = file.readlines() + if conversion_factors.inverted: + lines[0] = ( + "LAMMPS data file in LJ units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + else: + lines[0] = ( + "LAMMPS data file in real units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + + for i, line in enumerate(lines): + check_datafile_header(line, current_section) # check for headers + + elements = line.split() + if ( + not elements + or elements[0] == "#" + or any( + header in line + for header in ["Masses", "Atoms", "Velocities", "Ellipsoids", "Bonds"] + ) + ): + continue + + # modify the line based on the current section it is in + if current_section.bounds: + elements[0:2] = [ + str(int(float(x) * conversion_factors.length_conv_factor)) + for x in elements[0:2] + ] + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + if current_section.masses: + elements[1] = str( + round(float(elements[1]) * conversion_factors.mass_conv_factor, 4) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + elif current_section.atoms: + elements[2:5] = [ + str(float(x) * conversion_factors.length_conv_factor) + for x in elements[2:5] + ] + elements[7] = str( + float(elements[7]) * conversion_factors.density_conv_factor + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + elif current_section.velocities: + elements[1:4] = [ + str(float(x) * conversion_factors.vel_conv_factor) + for x in elements[1:4] + ] + elements[4:7] = [ + str(float(x) * conversion_factors.angular_mom_conv_factor) + for x in elements[4:7] + ] + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + elif current_section.ellipsoids: + elements[1:4] = [ + str(float(x) * conversion_factors.length_conv_factor) + for x in elements[1:4] + ] + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + if conversion_factors.inverted: + new_datafile_path = datafile_path + "_lj" + else: + new_datafile_path = datafile_path + "_real" + + with open(new_datafile_path, "w", encoding="UTF-8") as file: + file.writelines(lines) + if lines_changed == 0: + print( + "Warning: No lines changed in data file. Ensure correct usage: python lj2real.py [-i]" + ) + else: + print(f"Data file lines changed: {lines_changed}") + + return new_datafile_path + + +def modify_inputfile(inputfile_path: str, conversion_factors: ConversionFactors): + """Modifies the input file line by line to use real units. + + Args: + inputfile_path (str): The path to the input file to modify + """ + + lines_changed = 0 + oxdna2_flag, oxrna2_flag = False, False + + with open(inputfile_path, "r", encoding="UTF-8") as file: + lines = file.readlines() + + for i, line in enumerate(lines): + if "oxdna2" in line and not oxdna2_flag: + oxdna2_flag = True + print("Note: oxdna2 found in input file. Using oxdna2 conversion factors.") + if "oxrna2" in line and not oxrna2_flag: + oxrna2_flag = True + print("Note: oxrna2 found in input file. Using oxrna2 conversion factors.") + if oxdna2_flag and oxrna2_flag: + print( + "Warning: Both oxdna2 and oxrna2 found in input file. Output will likely be incorrect." + ) + + if "variable T" in line: + old_value = line.split()[3] + + new_value = str( + round(float(old_value) * conversion_factors.temp_conv_factor, 1) + ) + lines[i] = line.replace(old_value, new_value) + lines_changed += 1 + + elif "units" in line: + if conversion_factors.inverted: + lines[i] = "units lj\n" + else: + lines[i] = "units real\n" + lines_changed += 1 + + elif "atom_modify" in line: + elements = line.split() + elements[3] = str( + round(float(elements[3]) * conversion_factors.length_conv_factor, 3) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "neighbor" in line: + elements = line.split() + elements[1] = str( + round(float(elements[1]) * conversion_factors.length_conv_factor, 3) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "read_data" in line: + elements = line.split() + if conversion_factors.inverted: + elements[1] = elements[1] + "_lj" + else: + elements[1] = ( + elements[1] + "_real" + ) # naming convention of datafile after conversion + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "mass" in line: + elements = line.split() + elements[4] = str( + round(float(elements[4]) * conversion_factors.mass_conv_factor, 4) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "bond_coeff" in line or "pair_coeff" in line: + if ".lj" in line or ".real" in line: + if conversion_factors.inverted: + line = line.replace(".real", ".lj") + else: + line = line.replace(".lj", ".real") + lines[i] = line + lines_changed += 1 + + if "stk" in line and "xstk" not in line and "coaxstk" not in line: + elements = line.split() + elements[6] = str( # convert xi + round( + float(elements[6]) * conversion_factors.energy_conv_factor, + 14, + ) + ) + elements[7] = str( # convert kappa + round(float(elements[7]) * conversion_factors.kT_conv_factor, 9) + ) + lines[i] = " ".join(elements) + "\n" + + else: + elements = line.split() + + if "bond_coeff" in line: + if oxdna2_flag: + elements[2:] = conversion_factors.oxdna2_fene_string.split() + elif oxrna2_flag: + elements[2:] = conversion_factors.oxrna2_fene_string.split() + else: + elements[2:] = conversion_factors.oxdna_fene_string.split() + + elif "excv" in line: + if oxdna2_flag: + elements[4:] = conversion_factors.oxdna2_excv_string.split() + elif oxrna2_flag: + elements[4:] = conversion_factors.oxrna2_excv_string.split() + else: + elements[4:] = conversion_factors.oxdna_excv_string.split() + + elif "stk" in line: + + if "coaxstk" in line: + if oxdna2_flag: + elements[4:] = ( + conversion_factors.oxdna2_coaxstk_string.split() + ) + elif oxrna2_flag: + elements[4:] = ( + conversion_factors.oxrna2_coaxstk_string.split() + ) + else: + elements[4:] = ( + conversion_factors.oxdna_coaxstk_string.split() + ) + + elif "xstk" in line: + if oxdna2_flag: + elements[4:] = conversion_factors.oxdna2_xstk_string.split() + elif oxrna2_flag: + elements[4:] = conversion_factors.oxrna2_xstk_string.split() + else: + elements[4:] = conversion_factors.oxdna_xstk_string.split() + + else: # stk + elements[6] = str( # convert xi + round( + float(elements[6]) + * conversion_factors.energy_conv_factor, + 14, + ) + ) + elements[7] = str( # convert kappa + round( + float(elements[7]) * conversion_factors.kT_conv_factor, + 9, + ) + ) + if oxdna2_flag: + elements[8:] = conversion_factors.oxdna2_stk_string.split() + elif oxrna2_flag: + elements[8:] = conversion_factors.oxrna2_stk_string.split() + else: + elements[8:] = conversion_factors.oxdna_stk_string.split() + + elif "hbond" in line: + if elements[1] == "*" and elements[2] == "*": + if oxdna2_flag: + elements[5:] = ( + conversion_factors.oxdna2_hbond_string.split() + ) + elif oxrna2_flag: + elements[5:] = ( + conversion_factors.oxrna2_hbond_string.split() + ) + else: + elements[5:] = conversion_factors.oxdna_hbond_string.split() + else: + if oxdna2_flag: + elements[5:] = ( + conversion_factors.oxdna2_hbond_1_4_2_3_string.split() + ) + elif oxrna2_flag: + elements[5:] = ( + conversion_factors.oxrna2_hbond_1_4_2_3_3_4_string.split() + ) + else: + elements[5:] = ( + conversion_factors.oxdna_hbond_1_4_2_3_string.split() + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "langevin" in line: + elements = line.split() + elements[6] = str( + round(float(elements[6]) * conversion_factors.time_conv_factor, 2) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "timestep" in line: + elements = line.split() + elements[1] = str( + round(float(elements[1]) * conversion_factors.time_conv_factor, 5) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + elif "comm_modify" in line: + elements = line.split() + elements[2] = str( + round(float(elements[2]) * conversion_factors.length_conv_factor, 1) + ) + lines[i] = " ".join(elements) + "\n" + lines_changed += 1 + + else: + continue + + if conversion_factors.inverted: + new_inputfile_path = inputfile_path + "_lj" + else: + new_inputfile_path = inputfile_path + "_real" + + with open(new_inputfile_path, "w", encoding="UTF-8") as file: + if conversion_factors.inverted: + file.write( + "# LAMMPS input file in LJ units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + else: + file.write( + "# LAMMPS input file in real units via oxdna lj2real.py, date " + + str(datetime.date.today()) + + "\n" + ) + file.writelines(lines) + if lines_changed == 0: + print( + "Warning: No lines changed in input file. Ensure correct usage: python lj2real.py [-i]" + ) + else: + print(f"Input file lines changed: {lines_changed}") + + return new_inputfile_path + + +def main(): + """Main function""" + + print( + "\nLAMMPS data and input file conversion to real units via oxdna convert_data.py\n" + "Note: This script assumes a input and data file structure similar to those found in examples/PACKAGES/cgdna/examples/.\n" + "Ensure output is checked for correctness." + ) + + if len(sys.argv) > 2: + datafile_path = sys.argv[1] + inputfile_path = sys.argv[2] + invert = False + if len(sys.argv) > 3: + if sys.argv[3] == "-i": + invert = True + print("Performing real -> LJ conversion.") + else: + print( + "Invalid flag. Usage: python lj2real.py [-i]" + ) + sys.exit(1) + + if invert: + conversion_factors = ConversionFactors(invert=True) + print( + "\nUsing conversion factors (real T, m, l, t, v, ρ -> LJ T*, m*, l*, t*, v*, ρ*):" + ) + + else: + conversion_factors = ConversionFactors(invert=False) + print( + "\nUsing conversion factors (LJ T*, m*, l*, t*, v*, ρ* -> real T, m, l, t, v, ρ):" + ) + + else: + print("\nUsage: python lj2real.py [-i]") + print("\t[-i] flag is optional and is used to convert real -> LJ units.\n") + sys.exit(1) + + conversion_factors_string = ( + f"Temperature T\t≈ {round(conversion_factors.temp_conv_factor, 6)} T* (K)\n" + f"Energy ε\t≈ {round(conversion_factors.energy_conv_factor, 6)} ε* (kcal/mol)\n" + f"Mass m\t\t≈ {round(conversion_factors.mass_conv_factor, 6)} m* (g/mol)\n" + f"Length l\t≈ {round(conversion_factors.length_conv_factor, 6)} l* (Å)\n" + f"Time t\t\t≈ {round(conversion_factors.time_conv_factor, 6)} t* (fs)\n" + f"Velocity v\t≈ {round(conversion_factors.vel_conv_factor, 6)} v* (Å/fs)\n" + f"AngMom l\t≈ {round(conversion_factors.angular_mom_conv_factor, 6)} (g/mol Å^2/fs)\n" + f"Density ρ\t≈ {round(conversion_factors.density_conv_factor, 6)} ρ* (g/cm^3)\n" + f"Calculated using Sengar, Ouldridge, Henrich, Rovigatti, & Šulc. Front Mol Biosci 8 (2021). & https://docs.lammps.org/units.html.\n" + f"See examples/PACKAGES/cgdna/util/lj2real.py for exact conversion factors.\n" + ) + print(conversion_factors_string) + + print("Current directory: ", os.getcwd()) + + try: + new_datafile_path = modify_datafile(datafile_path, conversion_factors) + print(f"New data file: {new_datafile_path}") + except Exception as e: + print(f"Error modifying data file: {e}") + + try: + new_inputfile_path = modify_inputfile(inputfile_path, conversion_factors) + print(f"New input file: {new_inputfile_path}\n") + except Exception as e: + print(f"Error modifying input file: {e}") + + +if __name__ == "__main__": + main() diff --git a/potentials/oxdna.lj b/potentials/oxdna.lj new file mode 100644 index 0000000000..e737d68e15 --- /dev/null +++ b/potentials/oxdna.lj @@ -0,0 +1,10 @@ +# DATE: 2024-04-21 UNITS: lj CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk CITATION: Ouldridge, Louis, and Doye, J Chem Phys, 134, 8 (2011) +# +* fene 2.0 0.25 0.7525 +* * excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +* * stk 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/potentials/oxdna.real b/potentials/oxdna.real new file mode 100644 index 0000000000..d687cbe1f4 --- /dev/null +++ b/potentials/oxdna.real @@ -0,0 +1,10 @@ +# DATE: 2024-04-26 UNITS: real CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk +# +* fene 11.92337812042065 2.1295 6.409795 +* * excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +* * stk 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +1 4 hbond 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +2 3 hbond 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +* * xstk 3.902852174 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 -0.65 2.0 -0.65 diff --git a/potentials/oxdna2.lj b/potentials/oxdna2.lj new file mode 100644 index 0000000000..15c82f52c6 --- /dev/null +++ b/potentials/oxdna2.lj @@ -0,0 +1,11 @@ +# DATE: 2024-04-21 UNITS: lj CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk CITATION: Snodin, Randisi, Mosayebi, Šulc et. al., J Chem Phys, 142, 23 (2015) +# +* fene 2.0 0.25 0.7564 +* * excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +* * stk 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +* * dh 0.815 diff --git a/potentials/oxdna2.real b/potentials/oxdna2.real new file mode 100644 index 0000000000..fa42412f2b --- /dev/null +++ b/potentials/oxdna2.real @@ -0,0 +1,11 @@ +# DATE: 2024-04-26 UNITS: real CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk +# +* fene 11.92337812042065 2.1295 6.4430152 +* * excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +* * stk 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +* * hbond 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +1 4 hbond 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +2 3 hbond 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +* * xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0.0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +* * coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 40.0 3.116592653589793 +* * dh 0.815 diff --git a/potentials/oxrna2.lj b/potentials/oxrna2.lj new file mode 100644 index 0000000000..f4e7c59dbb --- /dev/null +++ b/potentials/oxrna2.lj @@ -0,0 +1,12 @@ +# DATE: 2024-04-19 UNITS: lj CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk CITATION: Šulc, Romano, Ouldridge, Rovigatti, Doye, Louis, J Chem Phys, 140, 23 (2014) +# +* fene 2.0 0.25 0.761070781051 +* * excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +* * stk 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +* * hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +3 4 hbond 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +* * coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +* * dh 1.02455 diff --git a/potentials/oxrna2.real b/potentials/oxrna2.real new file mode 100644 index 0000000000..10a8d8a8b5 --- /dev/null +++ b/potentials/oxrna2.real @@ -0,0 +1,12 @@ +# DATE: 2024-04-26 UNITS: real CONTRIBUTOR: Oliver Henrich, oliver.henrich@strath.ac.uk +# +* fene 11.92337812042065 2.1295 6.482800913 +* * excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +* * stk 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +* * hbond 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +1 4 hbond 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +2 3 hbond 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +3 4 hbond 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +* * xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +* * coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +* * dh 1.02455 diff --git a/src/CG-DNA/atom_vec_oxdna.cpp b/src/CG-DNA/atom_vec_oxdna.cpp index d7aa7a3d01..38f78f94bf 100644 --- a/src/CG-DNA/atom_vec_oxdna.cpp +++ b/src/CG-DNA/atom_vec_oxdna.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "atom_vec_oxdna.h" +#include "constants_oxdna.h" #include "atom.h" #include "error.h" @@ -45,6 +46,9 @@ AtomVecOxdna::AtomVecOxdna(LAMMPS *lmp) : AtomVec(lmp) if (!force->newton_bond) error->warning(FLERR, "Write_data command requires newton on to preserve 3'->5' bond polarity"); + + // initialize oxDNA units + ConstantsOxdna constants(lmp); } /* ---------------------------------------------------------------------- diff --git a/src/CG-DNA/bond_oxdna2_fene.cpp b/src/CG-DNA/bond_oxdna2_fene.cpp index ace0742963..73ad827d72 100644 --- a/src/CG-DNA/bond_oxdna2_fene.cpp +++ b/src/CG-DNA/bond_oxdna2_fene.cpp @@ -15,6 +15,7 @@ ------------------------------------------------------------------------- */ #include "bond_oxdna2_fene.h" +#include "constants_oxdna.h" using namespace LAMMPS_NS; @@ -24,8 +25,8 @@ using namespace LAMMPS_NS; void BondOxdna2Fene::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double r[3]) const { - constexpr double d_cs_x = -0.34; - constexpr double d_cs_y = +0.3408; + double d_cs_x = ConstantsOxdna::get_d_cs_x(); + double d_cs_y = ConstantsOxdna::get_d_cs_y(); r[0] = d_cs_x * e1[0] + d_cs_y * e2[0]; r[1] = d_cs_x * e1[1] + d_cs_y * e2[1]; diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 780b71e44c..39444a738a 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -18,10 +18,12 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "memory.h" #include "neighbor.h" +#include "potential_file_reader.h" #include "update.h" #include "math_extra.h" @@ -49,7 +51,7 @@ BondOxdnaFene::~BondOxdnaFene() void BondOxdnaFene::compute_interaction_sites(double e1[3], double /*e2*/[3], double /*e3*/[3], double r[3]) const { - constexpr double d_cs = -0.4; + double d_cs = ConstantsOxdna::get_d_cs(); r[0] = d_cs * e1[0]; r[1] = d_cs * e1[1]; @@ -295,15 +297,49 @@ void BondOxdnaFene::allocate() void BondOxdnaFene::coeff(int narg, char **arg) { - if (narg != 4) error->all(FLERR, "Incorrect args for bond coefficients in oxdna/fene"); + if (narg != 2 && narg != 4) error->all(FLERR, "Incorrect args for bond coefficients in oxdna/fene"); if (!allocated) allocate(); int ilo, ihi; utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR, arg[1], false, lmp); - double Delta_one = utils::numeric(FLERR, arg[2], false, lmp); - double r0_one = utils::numeric(FLERR, arg[3], false, lmp); + double k_one; + double Delta_one; + double r0_one; + + if (narg == 4) { + k_one = utils::numeric(FLERR, arg[1], false, lmp); + Delta_one = utils::numeric(FLERR, arg[2], false, lmp); + r0_one = utils::numeric(FLERR, arg[3], false, lmp); + } else { + if (comm->me == 0) { // read values from potential file + PotentialFileReader reader(lmp, arg[1], "oxdna potential", " (fene)"); + char * line; + std::string iloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && potential_name == "fene") { + k_one = values.next_double(); + Delta_one = values.next_double(); + r0_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || potential_name != "fene") error->one(FLERR, "No corresponding fene potential found in file {} for bond type {}", arg[1], arg[0]); + } + + MPI_Bcast(&k_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&Delta_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0_one, 1, MPI_DOUBLE, 0, world); + } int count = 0; diff --git a/src/CG-DNA/bond_oxrna2_fene.cpp b/src/CG-DNA/bond_oxrna2_fene.cpp index 5d28f744a8..4faa95ef6f 100644 --- a/src/CG-DNA/bond_oxrna2_fene.cpp +++ b/src/CG-DNA/bond_oxrna2_fene.cpp @@ -16,6 +16,8 @@ #include "bond_oxrna2_fene.h" +#include "constants_oxdna.h" + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -25,8 +27,8 @@ using namespace LAMMPS_NS; void BondOxrna2Fene::compute_interaction_sites(double e1[3], double /*e2*/[3], double e3[3], double r[3]) const { - constexpr double d_cs_x = -0.4; - constexpr double d_cs_z = +0.2; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); r[0] = d_cs_x * e1[0] + d_cs_z * e3[0]; r[1] = d_cs_x * e1[1] + d_cs_z * e3[1]; diff --git a/src/CG-DNA/constants_oxdna.cpp b/src/CG-DNA/constants_oxdna.cpp new file mode 100644 index 0000000000..f3623f4dab --- /dev/null +++ b/src/CG-DNA/constants_oxdna.cpp @@ -0,0 +1,69 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors: Oliver Henrich (University of Strathclyde, Glasgow) + Kierran Falloon (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +#include "constants_oxdna.h" + +namespace LAMMPS_NS { + +ConstantsOxdna::ConstantsOxdna(class LAMMPS *lmp) : Pointers(lmp) +{ + // set oxDNA units + units = update->unit_style; + real_flag = utils::strmatch(units.c_str(), "^real"); + if (real_flag) set_real_units(); +} + +// default to lj units +// oxDNA 1 parameters +double ConstantsOxdna::d_cs = -0.4; +double ConstantsOxdna::d_cst = +0.34; +double ConstantsOxdna::d_chb = +0.4; +double ConstantsOxdna::d_cb = +0.4; +// oxDNA 2 parameters +double ConstantsOxdna::d_cs_x = -0.34; +double ConstantsOxdna::d_cs_y = +0.3408; +double ConstantsOxdna::lambda_dh_one_prefactor = +0.3616455075438555; // = C1 +double ConstantsOxdna::qeff_dh_pf_one_prefactor = +0.08173808693529228; // = C2 +// oxRNA 2 parameters +double ConstantsOxdna::d_cs_z = +0.2; +double ConstantsOxdna::d_cst_x_3p = +0.4; +double ConstantsOxdna::d_cst_y_3p = +0.1; +double ConstantsOxdna::d_cst_x_5p = +0.124906078525; +double ConstantsOxdna::d_cst_y_5p = -0.00866274917473; + +void ConstantsOxdna::set_real_units() +{ + // oxDNA 1 parameters in real units + d_cs = -3.4072; + d_cst = +2.89612; + d_chb = +3.4072; + d_cb = +3.4072; + // oxDNA 2 parameters in real units + d_cs_x = -2.89612; + d_cs_y = +2.9029344; + lambda_dh_one_prefactor = +0.05624154892; // = C1 * 8.518 * sqrt(k_B/4.142e-20) + qeff_dh_pf_one_prefactor = +4.15079634587587; // = C2 * 5.961689060210325 * 8.518 + // oxRNA 2 parameters in real units + // d_cs_x = -3.4072 = d_cs for RNA + d_cs_z = +1.7036; + d_cst_x_3p = +3.4072, + d_cst_y_3p = +0.8518; + d_cst_x_5p = +1.063949977, + d_cst_y_5p = -0.07378929747; +}; + +} // namespace LAMMPS_NS diff --git a/src/CG-DNA/constants_oxdna.h b/src/CG-DNA/constants_oxdna.h new file mode 100644 index 0000000000..69defbc0ea --- /dev/null +++ b/src/CG-DNA/constants_oxdna.h @@ -0,0 +1,65 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef CONSTANTS_OXDNA_H +#define CONSTANTS_OXDNA_H + +#include "update.h" + +namespace LAMMPS_NS { + +class ConstantsOxdna : protected Pointers { + public: + ConstantsOxdna(class LAMMPS *lmp); + virtual ~ConstantsOxdna(){}; + + // oxDNA 1 getters + static double get_d_cs() { return d_cs; } + static double get_d_cst() { return d_cst; } + static double get_d_chb() { return d_chb; } + static double get_d_cb() { return d_cb; } + + // oxDNA 2 getters + static double get_d_cs_x() { return d_cs_x; } + static double get_d_cs_y() { return d_cs_y; } + static double get_lambda_dh_one_prefactor() { return lambda_dh_one_prefactor; } + static double get_qeff_dh_pf_one_prefactor() { return qeff_dh_pf_one_prefactor; } + + // oxRNA 2 getters + static double get_d_cs_z() { return d_cs_z; } + static double get_d_cst_x_3p() { return d_cst_x_3p; } + static double get_d_cst_y_3p() { return d_cst_y_3p; } + static double get_d_cst_x_5p() { return d_cst_x_5p; } + static double get_d_cst_y_5p() { return d_cst_y_5p; } + + private: + std::string units; + bool real_flag; + void set_real_units(); + + // oxDNA 1 parameters + static double d_cs, d_cst, d_chb, d_cb; + + // oxDNA 2 parameters + static double d_cs_x, d_cs_y; + static double lambda_dh_one_prefactor, qeff_dh_pf_one_prefactor; + + // oxRNA 2 parameters + static double d_cs_z; + static double d_cst_x_3p, d_cst_y_3p; + static double d_cst_x_5p, d_cst_y_5p; +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp index b2666c2f0f..bf8c8e545a 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -113,7 +115,8 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) double cosphi3; // distances COM-backbone site, COM-stacking site - double d_cs=-0.4, d_cst=+0.34; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cst = ConstantsOxdna::get_d_cst(); // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; @@ -557,7 +560,7 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) { int count; - if (narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/coaxstk"); + if (narg != 3 && narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/coaxstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -584,30 +587,103 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) double AA_cxst1_one, BB_cxst1_one; - k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 21) { + k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - AA_cxst1_one = utils::numeric(FLERR,arg[19],false,lmp); - BB_cxst1_one = utils::numeric(FLERR,arg[20],false,lmp); + AA_cxst1_one = utils::numeric(FLERR,arg[19],false,lmp); + BB_cxst1_one = utils::numeric(FLERR,arg[20],false,lmp); + } else { + if (comm->me == 0) { // read values from potential file + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (coaxstk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "coaxstk") { + k_cxst_one = values.next_double(); + cut_cxst_0_one = values.next_double(); + cut_cxst_c_one = values.next_double(); + cut_cxst_lo_one = values.next_double(); + cut_cxst_hi_one = values.next_double(); + + a_cxst1_one = values.next_double(); + theta_cxst1_0_one = values.next_double(); + dtheta_cxst1_ast_one = values.next_double(); + + a_cxst4_one = values.next_double(); + theta_cxst4_0_one = values.next_double(); + dtheta_cxst4_ast_one = values.next_double(); + + a_cxst5_one = values.next_double(); + theta_cxst5_0_one = values.next_double(); + dtheta_cxst5_ast_one = values.next_double(); + + a_cxst6_one = values.next_double(); + theta_cxst6_0_one = values.next_double(); + dtheta_cxst6_ast_one = values.next_double(); + + AA_cxst1_one = values.next_double(); + BB_cxst1_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "coaxstk") error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst5_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst6_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&AA_cxst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&BB_cxst1_one, 1, MPI_DOUBLE, 0, world); + } b_cxst_lo_one = 0.25 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one)/ (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) - diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index d60342e5e2..7f38c4b96f 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -19,11 +19,13 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -66,7 +68,8 @@ PairOxdna2Dh::~PairOxdna2Dh() void PairOxdna2Dh::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double r[3]) { - double d_cs_x=-0.34, d_cs_y=+0.3408; + double d_cs_x = ConstantsOxdna::get_d_cs_x(); + double d_cs_y = ConstantsOxdna::get_d_cs_y(); r[0] = d_cs_x*e1[0] + d_cs_y*e2[0]; r[1] = d_cs_x*e1[1] + d_cs_y*e2[1]; @@ -303,7 +306,30 @@ void PairOxdna2Dh::coeff(int narg, char **arg) T = utils::numeric(FLERR,arg[2],false,lmp); rhos_dh_one = utils::numeric(FLERR,arg[3],false,lmp); - qeff_dh_one = utils::numeric(FLERR,arg[4],false,lmp); + + if (utils::strmatch(arg[4], "^[a-zA-Z0-9]*\\.[a-zA-Z]+$") == true) { // if last arg is a potential file + if (comm->me == 0) { // read value from potential file + PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); + char * line; + std::string iloc, jloc, potential_name; + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "dh") { + qeff_dh_one = values.next_double(); + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "dh") error->one(FLERR, "No corresponding dh potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + } + MPI_Bcast(&qeff_dh_one, 1, MPI_DOUBLE, 0, world); + } else qeff_dh_one = utils::numeric(FLERR,arg[4],false,lmp); // else, it is effective charge double lambda_dh_one, kappa_dh_one, qeff_dh_pf_one; double b_dh_one, cut_dh_ast_one, cut_dh_c_one; @@ -315,7 +341,8 @@ void PairOxdna2Dh::coeff(int narg, char **arg) The numerical factor is the Debye length in s.u. lambda(T = 300 K = 0.1) = sqrt(eps_0 * eps_r * k_B * T/(2 * N_A * e^2 * 1000 mol/m^3)) - * 1/oxDNA_energy_unit + * 1/oxDNA_length_unit for LJ units, or; + * [(8.518 * sqrt(k_B / 4.142e-20))/oxDNA_length_unit] for real units (see B. Snodin et al., J. Chem. Phys. 142, 234901 (2015).) We use @@ -328,7 +355,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) oxDNA_length_unit = 8.518e-10 m */ - lambda_dh_one = 0.3616455075438555*sqrt(T/0.1/rhos_dh_one); + lambda_dh_one = ConstantsOxdna::get_lambda_dh_one_prefactor()*sqrt(T/0.1/rhos_dh_one); kappa_dh_one = 1.0/lambda_dh_one; // prefactor in DH interaction containing qeff^2 @@ -337,14 +364,15 @@ void PairOxdna2Dh::coeff(int narg, char **arg) NOTE: The numerical factor is qeff_dh_pf = e^2/(4 * pi * eps_0 * eps_r) - * 1/(oxDNA_energy_unit * oxDNA_length_unit) + * 1/(oxDNA_energy_unit * oxDNA_length_unit) for LJ units, or; + * [(~5.96169* 8.518)/(oxDNA_energy_unit * oxDNA_length_unit)] for real units (see B. Snodin et al., J. Chem. Phys. 142, 234901 (2015).) In addition to the above units we use oxDNA_energy_unit = 4.142e-20 J */ - qeff_dh_pf_one = 0.08173808693529228*qeff_dh_one*qeff_dh_one; + qeff_dh_pf_one = ConstantsOxdna::get_qeff_dh_pf_one_prefactor()*qeff_dh_one*qeff_dh_one; // smoothing parameters - determined through continuity and differentiability diff --git a/src/CG-DNA/pair_oxdna2_excv.cpp b/src/CG-DNA/pair_oxdna2_excv.cpp index f0f9ca904e..2b047dae8e 100644 --- a/src/CG-DNA/pair_oxdna2_excv.cpp +++ b/src/CG-DNA/pair_oxdna2_excv.cpp @@ -14,6 +14,7 @@ Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ +#include "constants_oxdna.h" #include "pair_oxdna2_excv.h" using namespace LAMMPS_NS; @@ -24,7 +25,9 @@ using namespace LAMMPS_NS; void PairOxdna2Excv::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double rs[3], double rb[3]) { - double d_cs_x = -0.34, d_cs_y = +0.3408, d_cb = +0.4; + double d_cs_x = ConstantsOxdna::get_d_cs_x(); + double d_cs_y = ConstantsOxdna::get_d_cs_y(); + double d_cb = ConstantsOxdna::get_d_cb(); rs[0] = d_cs_x * e1[0] + d_cs_y * e2[0]; rs[1] = d_cs_x * e1[1] + d_cs_y * e2[1]; diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp index 1fb0ad9b00..3b955a7db4 100644 --- a/src/CG-DNA/pair_oxdna_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -124,7 +126,8 @@ void PairOxdnaCoaxstk::compute(int eflag, int vflag) double dcdrax,dcdray,dcdraz; // distances COM-backbone site, COM-stacking site - double d_cs=-0.4, d_cst=+0.34; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cst = ConstantsOxdna::get_d_cst(); // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; @@ -691,7 +694,7 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) { int count; - if (narg != 23) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/coaxstk"); + if (narg != 3 && narg != 23) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/coaxstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -719,32 +722,109 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) double a_cxst3p_one, cosphi_cxst3p_ast_one, b_cxst3p_one, cosphi_cxst3p_c_one; double a_cxst4p_one, cosphi_cxst4p_ast_one, b_cxst4p_one, cosphi_cxst4p_c_one; - k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 23) { + k_cxst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_cxst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_cxst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_cxst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_cxst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_cxst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_cxst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_cxst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_cxst4_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_cxst4_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_cxst4_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_cxst5_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_cxst5_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_cxst5_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_cxst6_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_cxst6_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_cxst6_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - a_cxst3p_one = utils::numeric(FLERR,arg[19],false,lmp); - cosphi_cxst3p_ast_one = utils::numeric(FLERR,arg[20],false,lmp); - a_cxst4p_one = utils::numeric(FLERR,arg[21],false,lmp); - cosphi_cxst4p_ast_one = utils::numeric(FLERR,arg[22],false,lmp); + a_cxst3p_one = utils::numeric(FLERR,arg[19],false,lmp); + cosphi_cxst3p_ast_one = utils::numeric(FLERR,arg[20],false,lmp); + a_cxst4p_one = utils::numeric(FLERR,arg[21],false,lmp); + cosphi_cxst4p_ast_one = utils::numeric(FLERR,arg[22],false,lmp); + } else { + if (comm->me == 0) { // read values from potential file + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (coaxstk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "coaxstk") { + k_cxst_one = values.next_double(); + cut_cxst_0_one = values.next_double(); + cut_cxst_c_one = values.next_double(); + cut_cxst_lo_one = values.next_double(); + cut_cxst_hi_one = values.next_double(); + + a_cxst1_one = values.next_double(); + theta_cxst1_0_one = values.next_double(); + dtheta_cxst1_ast_one = values.next_double(); + + a_cxst4_one = values.next_double(); + theta_cxst4_0_one = values.next_double(); + dtheta_cxst4_ast_one = values.next_double(); + + a_cxst5_one = values.next_double(); + theta_cxst5_0_one = values.next_double(); + dtheta_cxst5_ast_one = values.next_double(); + + a_cxst6_one = values.next_double(); + theta_cxst6_0_one = values.next_double(); + dtheta_cxst6_ast_one = values.next_double(); + + a_cxst3p_one = values.next_double(); + cosphi_cxst3p_ast_one = values.next_double(); + a_cxst4p_one = values.next_double(); + cosphi_cxst4p_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "coaxstk") error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_cxst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst5_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_cxst6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_cxst6_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_cxst3p_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_cxst3p_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_cxst4p_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_cxst4p_ast_one, 1, MPI_DOUBLE, 0, world); + } b_cxst_lo_one = 0.25 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one)/ (0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) - diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 60df42404d..3a98712818 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -20,12 +20,14 @@ #include "atom.h" #include "atom_vec_ellipsoid.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -97,7 +99,8 @@ PairOxdnaExcv::~PairOxdnaExcv() void PairOxdnaExcv::compute_interaction_sites(double e1[3], double /*e2*/[3], double /*e3*/[3], double rs[3], double rb[3]) { - double d_cs=-0.4, d_cb=+0.4; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cb = ConstantsOxdna::get_d_cb(); rs[0] = d_cs*e1[0]; rs[1] = d_cs*e1[1]; @@ -500,7 +503,7 @@ void PairOxdnaExcv::coeff(int narg, char **arg) { int count; - if (narg != 11) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/excv"); + if (narg != 3 && narg != 11) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/excv"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -518,12 +521,73 @@ void PairOxdnaExcv::coeff(int narg, char **arg) double epsilon_bb_one, sigma_bb_one; double cut_bb_ast_one, cut_bb_c_one, b_bb_one; - // Excluded volume interaction - // LJ parameters - epsilon_ss_one = utils::numeric(FLERR,arg[2],false,lmp); - sigma_ss_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_ss_ast_one = utils::numeric(FLERR,arg[4],false,lmp); + if (narg == 11) { + // Excluded volume interaction + // LJ parameters + epsilon_ss_one = utils::numeric(FLERR,arg[2],false,lmp); + sigma_ss_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_ss_ast_one = utils::numeric(FLERR,arg[4],false,lmp); + // LJ parameters + epsilon_sb_one = utils::numeric(FLERR,arg[5],false,lmp); + sigma_sb_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_sb_ast_one = utils::numeric(FLERR,arg[7],false,lmp); + + // LJ parameters + epsilon_bb_one = utils::numeric(FLERR,arg[8],false,lmp); + sigma_bb_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_bb_ast_one = utils::numeric(FLERR,arg[10],false,lmp); + } else { + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (excv)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "excv") { + // Excluded volume interaction + // LJ parameters + epsilon_ss_one = values.next_double(); + sigma_ss_one = values.next_double(); + cut_ss_ast_one = values.next_double(); + + // LJ parameters + epsilon_sb_one = values.next_double(); + sigma_sb_one = values.next_double(); + cut_sb_ast_one = values.next_double(); + + // LJ parameters + epsilon_bb_one = values.next_double(); + sigma_bb_one = values.next_double(); + cut_bb_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "excv") error->one(FLERR, "No corresponding excv potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&epsilon_ss_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma_ss_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_ss_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&epsilon_sb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma_sb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_sb_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&epsilon_bb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma_bb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_bb_ast_one, 1, MPI_DOUBLE, 0, world); + } + // smoothing - determined through continuity and differentiability b_ss_one = 4.0/sigma_ss_one *(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13)) @@ -550,11 +614,6 @@ void PairOxdnaExcv::coeff(int narg, char **arg) count = 0; - // LJ parameters - epsilon_sb_one = utils::numeric(FLERR,arg[5],false,lmp); - sigma_sb_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_sb_ast_one = utils::numeric(FLERR,arg[7],false,lmp); - // smoothing - determined through continuity and differentiability b_sb_one = 4.0/sigma_sb_one *(6.0*pow(sigma_sb_one/cut_sb_ast_one,7)-12.0*pow(sigma_sb_one/cut_sb_ast_one,13)) @@ -581,11 +640,6 @@ void PairOxdnaExcv::coeff(int narg, char **arg) count = 0; - // LJ parameters - epsilon_bb_one = utils::numeric(FLERR,arg[8],false,lmp); - sigma_bb_one = utils::numeric(FLERR,arg[9],false,lmp); - cut_bb_ast_one = utils::numeric(FLERR,arg[10],false,lmp); - // smoothing - determined through continuity and differentiability b_bb_one = 4.0/sigma_bb_one *(6.0*pow(sigma_bb_one/cut_bb_ast_one,7)-12.0*pow(sigma_bb_one/cut_bb_ast_one,13)) diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 2beadc2503..4763f7412d 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -19,12 +19,14 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -145,7 +147,7 @@ void PairOxdnaHbond::compute(int eflag, int vflag) double theta8,t8dir[3],cost8; // distance COM-hbonding site - double d_chb=+0.4; + double d_chb = ConstantsOxdna::get_d_chb(); // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; // Cartesian unit vectors in lab frame @@ -634,7 +636,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg) { int count; - if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond"); + if (narg != 4 && narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi,imod4,jmod4; @@ -671,36 +673,123 @@ void PairOxdnaHbond::coeff(int narg, char **arg) if (strcmp(arg[2],"seqav") == 0) seqdepflag = 0; if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1; - epsilon_hb_one = utils::numeric(FLERR,arg[3],false,lmp); - a_hb_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_hb_0_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_hb_c_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_hb_lo_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_hb_hi_one = utils::numeric(FLERR,arg[8],false,lmp); + if (narg == 27) { + epsilon_hb_one = utils::numeric(FLERR,arg[3],false,lmp); + a_hb_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_hb_0_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_hb_c_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_hb_lo_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_hb_hi_one = utils::numeric(FLERR,arg[8],false,lmp); - a_hb1_one = utils::numeric(FLERR,arg[9],false,lmp); - theta_hb1_0_one = utils::numeric(FLERR,arg[10],false,lmp); - dtheta_hb1_ast_one = utils::numeric(FLERR,arg[11],false,lmp); + a_hb1_one = utils::numeric(FLERR,arg[9],false,lmp); + theta_hb1_0_one = utils::numeric(FLERR,arg[10],false,lmp); + dtheta_hb1_ast_one = utils::numeric(FLERR,arg[11],false,lmp); - a_hb2_one = utils::numeric(FLERR,arg[12],false,lmp); - theta_hb2_0_one = utils::numeric(FLERR,arg[13],false,lmp); - dtheta_hb2_ast_one = utils::numeric(FLERR,arg[14],false,lmp); + a_hb2_one = utils::numeric(FLERR,arg[12],false,lmp); + theta_hb2_0_one = utils::numeric(FLERR,arg[13],false,lmp); + dtheta_hb2_ast_one = utils::numeric(FLERR,arg[14],false,lmp); - a_hb3_one = utils::numeric(FLERR,arg[15],false,lmp); - theta_hb3_0_one = utils::numeric(FLERR,arg[16],false,lmp); - dtheta_hb3_ast_one = utils::numeric(FLERR,arg[17],false,lmp); + a_hb3_one = utils::numeric(FLERR,arg[15],false,lmp); + theta_hb3_0_one = utils::numeric(FLERR,arg[16],false,lmp); + dtheta_hb3_ast_one = utils::numeric(FLERR,arg[17],false,lmp); - a_hb4_one = utils::numeric(FLERR,arg[18],false,lmp); - theta_hb4_0_one = utils::numeric(FLERR,arg[19],false,lmp); - dtheta_hb4_ast_one = utils::numeric(FLERR,arg[20],false,lmp); + a_hb4_one = utils::numeric(FLERR,arg[18],false,lmp); + theta_hb4_0_one = utils::numeric(FLERR,arg[19],false,lmp); + dtheta_hb4_ast_one = utils::numeric(FLERR,arg[20],false,lmp); - a_hb7_one = utils::numeric(FLERR,arg[21],false,lmp); - theta_hb7_0_one = utils::numeric(FLERR,arg[22],false,lmp); - dtheta_hb7_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + a_hb7_one = utils::numeric(FLERR,arg[21],false,lmp); + theta_hb7_0_one = utils::numeric(FLERR,arg[22],false,lmp); + dtheta_hb7_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + + a_hb8_one = utils::numeric(FLERR,arg[24],false,lmp); + theta_hb8_0_one = utils::numeric(FLERR,arg[25],false,lmp); + dtheta_hb8_ast_one = utils::numeric(FLERR,arg[26],false,lmp); + } else { // read values from potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[3], "oxdna potential", " (hbond)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "hbond") { + + epsilon_hb_one = values.next_double(); + a_hb_one = values.next_double(); + cut_hb_0_one = values.next_double(); + cut_hb_c_one = values.next_double(); + cut_hb_lo_one = values.next_double(); + cut_hb_hi_one = values.next_double(); + + a_hb1_one = values.next_double(); + theta_hb1_0_one = values.next_double(); + dtheta_hb1_ast_one = values.next_double(); + + a_hb2_one = values.next_double(); + theta_hb2_0_one = values.next_double(); + dtheta_hb2_ast_one = values.next_double(); + + a_hb3_one = values.next_double(); + theta_hb3_0_one = values.next_double(); + dtheta_hb3_ast_one = values.next_double(); + + a_hb4_one = values.next_double(); + theta_hb4_0_one = values.next_double(); + dtheta_hb4_ast_one = values.next_double(); + + a_hb7_one = values.next_double(); + theta_hb7_0_one = values.next_double(); + dtheta_hb7_ast_one = values.next_double(); + + a_hb8_one = values.next_double(); + theta_hb8_0_one = values.next_double(); + dtheta_hb8_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "hbond") error->one(FLERR, "No corresponding hbond potential found in file {} for pair type {} {}", arg[3], arg[0], arg[1]); + } + + MPI_Bcast(&epsilon_hb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_hb_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_hb_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb2_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb2_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb3_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb3_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb3_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb7_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb7_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb7_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_hb8_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_hb8_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_hb8_ast_one, 1, MPI_DOUBLE, 0, world); + } - a_hb8_one = utils::numeric(FLERR,arg[24],false,lmp); - theta_hb8_0_one = utils::numeric(FLERR,arg[25],false,lmp); - dtheta_hb8_ast_one = utils::numeric(FLERR,arg[26],false,lmp); b_hb_lo_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index cf20d527fe..7991288c1e 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_extra.h" @@ -26,6 +27,7 @@ #include "mf_oxdna.h" #include "neighbor.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -223,7 +225,8 @@ void PairOxdnaStk::compute(int eflag, int vflag) double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3]; // distances COM-backbone site, COM-stacking site - double d_cs=-0.4, d_cst=+0.34; + double d_cs = ConstantsOxdna::get_d_cs(); + double d_cst = ConstantsOxdna::get_d_cst(); // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; @@ -775,7 +778,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) { int count; - if (narg != 24) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); + if (narg != 7 && narg != 24) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi,imod4,jmod4; @@ -812,25 +815,89 @@ void PairOxdnaStk::coeff(int narg, char **arg) kappa_st_one = utils::numeric(FLERR,arg[5],false,lmp); epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T); - a_st_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); - cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); - cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); + if (narg == 24) { // values are listed in input + a_st_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); + cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); - a_st4_one = utils::numeric(FLERR,arg[11],false,lmp); - theta_st4_0_one = utils::numeric(FLERR,arg[12],false,lmp); - dtheta_st4_ast_one = utils::numeric(FLERR,arg[13],false,lmp); - a_st5_one = utils::numeric(FLERR,arg[14],false,lmp); - theta_st5_0_one = utils::numeric(FLERR,arg[15],false,lmp); - dtheta_st5_ast_one = utils::numeric(FLERR,arg[16],false,lmp); - a_st6_one = utils::numeric(FLERR,arg[17],false,lmp); - theta_st6_0_one = utils::numeric(FLERR,arg[18],false,lmp); - dtheta_st6_ast_one = utils::numeric(FLERR,arg[19],false,lmp); - a_st1_one = utils::numeric(FLERR,arg[20],false,lmp); - cosphi_st1_ast_one = utils::numeric(FLERR,arg[21],false,lmp); - a_st2_one = utils::numeric(FLERR,arg[22],false,lmp); - cosphi_st2_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + a_st4_one = utils::numeric(FLERR,arg[11],false,lmp); + theta_st4_0_one = utils::numeric(FLERR,arg[12],false,lmp); + dtheta_st4_ast_one = utils::numeric(FLERR,arg[13],false,lmp); + a_st5_one = utils::numeric(FLERR,arg[14],false,lmp); + theta_st5_0_one = utils::numeric(FLERR,arg[15],false,lmp); + dtheta_st5_ast_one = utils::numeric(FLERR,arg[16],false,lmp); + a_st6_one = utils::numeric(FLERR,arg[17],false,lmp); + theta_st6_0_one = utils::numeric(FLERR,arg[18],false,lmp); + dtheta_st6_ast_one = utils::numeric(FLERR,arg[19],false,lmp); + a_st1_one = utils::numeric(FLERR,arg[20],false,lmp); + cosphi_st1_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + a_st2_one = utils::numeric(FLERR,arg[22],false,lmp); + cosphi_st2_ast_one = utils::numeric(FLERR,arg[23],false,lmp); + } else { // read values from potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[6], "oxdna potential", " (stk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "stk") { + + a_st_one = values.next_double(); + cut_st_0_one = values.next_double(); + cut_st_c_one = values.next_double(); + cut_st_lo_one = values.next_double(); + cut_st_hi_one = values.next_double(); + + a_st4_one = values.next_double(); + theta_st4_0_one = values.next_double(); + dtheta_st4_ast_one = values.next_double(); + a_st5_one = values.next_double(); + theta_st5_0_one = values.next_double(); + dtheta_st5_ast_one = values.next_double(); + a_st6_one = values.next_double(); + theta_st6_0_one = values.next_double(); + dtheta_st6_ast_one = values.next_double(); + a_st1_one = values.next_double(); + cosphi_st1_ast_one = values.next_double(); + a_st2_one = values.next_double(); + cosphi_st2_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "stk") error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + } + + MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st4_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st5_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st6_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st1_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st2_ast_one, 1, MPI_DOUBLE, 0, world); + } b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index 1eb7caf23a..af80046b50 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -122,7 +124,7 @@ void PairOxdnaXstk::compute(int eflag, int vflag) double theta8,theta8p,t8dir[3],cost8; // distance COM-h-bonding site - double d_chb=+0.4; + double d_chb = ConstantsOxdna::get_d_chb(); // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; // Cartesian unit vectors in lab frame @@ -631,7 +633,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg) { int count; - if (narg != 25) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk"); + if (narg != 3 && narg != 25) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -662,35 +664,118 @@ void PairOxdnaXstk::coeff(int narg, char **arg) double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one; double b_xst8_one, dtheta_xst8_c_one; - k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 25) { + k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_xst4_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_xst4_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_xst4_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_xst4_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_xst4_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_xst4_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - a_xst7_one = utils::numeric(FLERR,arg[19],false,lmp); - theta_xst7_0_one = utils::numeric(FLERR,arg[20],false,lmp); - dtheta_xst7_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + a_xst7_one = utils::numeric(FLERR,arg[19],false,lmp); + theta_xst7_0_one = utils::numeric(FLERR,arg[20],false,lmp); + dtheta_xst7_ast_one = utils::numeric(FLERR,arg[21],false,lmp); - a_xst8_one = utils::numeric(FLERR,arg[22],false,lmp); - theta_xst8_0_one = utils::numeric(FLERR,arg[23],false,lmp); - dtheta_xst8_ast_one = utils::numeric(FLERR,arg[24],false,lmp); + a_xst8_one = utils::numeric(FLERR,arg[22],false,lmp); + theta_xst8_0_one = utils::numeric(FLERR,arg[23],false,lmp); + dtheta_xst8_ast_one = utils::numeric(FLERR,arg[24],false,lmp); + } else { + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (xstk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "xstk") { + k_xst_one = values.next_double(); + cut_xst_0_one = values.next_double(); + cut_xst_c_one = values.next_double(); + cut_xst_lo_one = values.next_double(); + cut_xst_hi_one = values.next_double(); + + a_xst1_one = values.next_double(); + theta_xst1_0_one = values.next_double(); + dtheta_xst1_ast_one = values.next_double(); + + a_xst2_one = values.next_double(); + theta_xst2_0_one = values.next_double(); + dtheta_xst2_ast_one = values.next_double(); + + a_xst3_one = values.next_double(); + theta_xst3_0_one = values.next_double(); + dtheta_xst3_ast_one = values.next_double(); + + a_xst4_one = values.next_double(); + theta_xst4_0_one = values.next_double(); + dtheta_xst4_ast_one = values.next_double(); + + a_xst7_one = values.next_double(); + theta_xst7_0_one = values.next_double(); + dtheta_xst7_ast_one = values.next_double(); + + a_xst8_one = values.next_double(); + theta_xst8_0_one = values.next_double(); + dtheta_xst8_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "xstk") error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst2_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst2_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst3_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst3_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst3_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst4_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst4_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst4_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst7_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst7_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst7_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst8_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst8_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst8_ast_one, 1, MPI_DOUBLE, 0, world); + } b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/ diff --git a/src/CG-DNA/pair_oxrna2_dh.cpp b/src/CG-DNA/pair_oxrna2_dh.cpp index eceda90768..1495e1f2ee 100644 --- a/src/CG-DNA/pair_oxrna2_dh.cpp +++ b/src/CG-DNA/pair_oxrna2_dh.cpp @@ -16,6 +16,8 @@ #include "pair_oxrna2_dh.h" +#include "constants_oxdna.h" + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -24,7 +26,8 @@ using namespace LAMMPS_NS; void PairOxrna2Dh::compute_interaction_sites(double e1[3], double /*e2*/[3], double e3[3], double r[3]) { - double d_cs_x = -0.4, d_cs_z = +0.2; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); r[0] = d_cs_x * e1[0] + d_cs_z * e3[0]; r[1] = d_cs_x * e1[1] + d_cs_z * e3[1]; diff --git a/src/CG-DNA/pair_oxrna2_excv.cpp b/src/CG-DNA/pair_oxrna2_excv.cpp index a49497ef5a..7dda4f9434 100644 --- a/src/CG-DNA/pair_oxrna2_excv.cpp +++ b/src/CG-DNA/pair_oxrna2_excv.cpp @@ -17,6 +17,8 @@ #include "pair_oxrna2_excv.h" +#include "constants_oxdna.h" + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- @@ -25,7 +27,9 @@ using namespace LAMMPS_NS; void PairOxrna2Excv::compute_interaction_sites(double e1[3], double /*e2*/[3], double e3[3], double rs[3], double rb[3]) { - double d_cs_x=-0.4, d_cs_z=+0.2, d_cb=+0.4; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); + double d_cb = ConstantsOxdna::get_d_cb(); rs[0] = d_cs_x*e1[0] + d_cs_z*e3[0]; rs[1] = d_cs_x*e1[1] + d_cs_z*e3[1]; diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp index 8c5c9c22f5..630b8f3c5b 100644 --- a/src/CG-DNA/pair_oxrna2_stk.cpp +++ b/src/CG-DNA/pair_oxrna2_stk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -27,6 +28,7 @@ #include "mf_oxdna.h" #include "neighbor.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -233,9 +235,12 @@ void PairOxrna2Stk::compute(int eflag, int vflag) double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3]; // distances COM-backbone site, COM-3' and COM-5' stacking site - double d_cs_x=-0.4, d_cs_z=+0.2; - double d_cst_x_3p=+0.4, d_cst_y_3p=+0.1; - double d_cst_x_5p=+0.124906078525, d_cst_y_5p=-0.00866274917473; + double d_cs_x = ConstantsOxdna::get_d_cs(); + double d_cs_z = ConstantsOxdna::get_d_cs_z(); + double d_cst_x_3p = ConstantsOxdna::get_d_cst_x_3p(); + double d_cst_y_3p = ConstantsOxdna::get_d_cst_y_3p(); + double d_cst_x_5p = ConstantsOxdna::get_d_cst_x_5p(); + double d_cst_y_5p = ConstantsOxdna::get_d_cst_y_5p(); // 3' and p5' auxiliary vectors double d3p_x=-0.462510,d3p_y=-0.528218,d3p_z=+0.712089; @@ -842,7 +847,7 @@ void PairOxrna2Stk::coeff(int narg, char **arg) { int count; - if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/stk"); + if (narg != 7 && narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/stk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -882,30 +887,104 @@ void PairOxrna2Stk::coeff(int narg, char **arg) kappa_st_one = utils::numeric(FLERR,arg[5],false,lmp); epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T); - a_st_one = utils::numeric(FLERR,arg[6],false,lmp); - cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); - cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); - cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); + if (narg == 27) { + a_st_one = utils::numeric(FLERR,arg[6],false,lmp); + cut_st_0_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_st_c_one = utils::numeric(FLERR,arg[8],false,lmp); + cut_st_lo_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_st_hi_one = utils::numeric(FLERR,arg[10],false,lmp); - a_st5_one = utils::numeric(FLERR,arg[11],false,lmp); - theta_st5_0_one = utils::numeric(FLERR,arg[12],false,lmp); - dtheta_st5_ast_one = utils::numeric(FLERR,arg[13],false,lmp); - a_st6_one = utils::numeric(FLERR,arg[14],false,lmp); - theta_st6_0_one = utils::numeric(FLERR,arg[15],false,lmp); - dtheta_st6_ast_one = utils::numeric(FLERR,arg[16],false,lmp); + a_st5_one = utils::numeric(FLERR,arg[11],false,lmp); + theta_st5_0_one = utils::numeric(FLERR,arg[12],false,lmp); + dtheta_st5_ast_one = utils::numeric(FLERR,arg[13],false,lmp); + a_st6_one = utils::numeric(FLERR,arg[14],false,lmp); + theta_st6_0_one = utils::numeric(FLERR,arg[15],false,lmp); + dtheta_st6_ast_one = utils::numeric(FLERR,arg[16],false,lmp); - a_st9_one = utils::numeric(FLERR,arg[17],false,lmp); - theta_st9_0_one = utils::numeric(FLERR,arg[18],false,lmp); - dtheta_st9_ast_one = utils::numeric(FLERR,arg[19],false,lmp); - a_st10_one = utils::numeric(FLERR,arg[20],false,lmp); - theta_st10_0_one = utils::numeric(FLERR,arg[21],false,lmp); - dtheta_st10_ast_one = utils::numeric(FLERR,arg[22],false,lmp); + a_st9_one = utils::numeric(FLERR,arg[17],false,lmp); + theta_st9_0_one = utils::numeric(FLERR,arg[18],false,lmp); + dtheta_st9_ast_one = utils::numeric(FLERR,arg[19],false,lmp); + a_st10_one = utils::numeric(FLERR,arg[20],false,lmp); + theta_st10_0_one = utils::numeric(FLERR,arg[21],false,lmp); + dtheta_st10_ast_one = utils::numeric(FLERR,arg[22],false,lmp); - a_st1_one = utils::numeric(FLERR,arg[23],false,lmp); - cosphi_st1_ast_one = utils::numeric(FLERR,arg[24],false,lmp); - a_st2_one = utils::numeric(FLERR,arg[25],false,lmp); - cosphi_st2_ast_one = utils::numeric(FLERR,arg[26],false,lmp); + a_st1_one = utils::numeric(FLERR,arg[23],false,lmp); + cosphi_st1_ast_one = utils::numeric(FLERR,arg[24],false,lmp); + a_st2_one = utils::numeric(FLERR,arg[25],false,lmp); + cosphi_st2_ast_one = utils::numeric(FLERR,arg[26],false,lmp); + } else { // read values from potential file + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[6], "oxdna potential", " (stk)"); + char * line; + std::string iloc, jloc, potential_name; + + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "stk") { + + a_st_one = values.next_double(); + cut_st_0_one = values.next_double(); + cut_st_c_one = values.next_double(); + cut_st_lo_one = values.next_double(); + cut_st_hi_one = values.next_double(); + + a_st5_one = values.next_double(); + theta_st5_0_one = values.next_double(); + dtheta_st5_ast_one = values.next_double(); + a_st6_one = values.next_double(); + theta_st6_0_one = values.next_double(); + dtheta_st6_ast_one = values.next_double(); + + a_st9_one = values.next_double(); + theta_st9_0_one = values.next_double(); + dtheta_st9_ast_one = values.next_double(); + a_st10_one = values.next_double(); + theta_st10_0_one = values.next_double(); + dtheta_st10_ast_one = values.next_double(); + + a_st1_one = values.next_double(); + cosphi_st1_ast_one = values.next_double(); + a_st2_one = values.next_double(); + cosphi_st2_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "stk") error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + } + + MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_st_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st5_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st5_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st5_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st6_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st6_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st6_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st9_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st9_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st9_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st10_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_st10_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_st10_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_st1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st1_ast_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&a_st2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cosphi_st2_ast_one, 1, MPI_DOUBLE, 0, world); + } b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index 8a5fa1b1c9..c5f4218d8f 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -19,6 +19,7 @@ #include "atom.h" #include "comm.h" +#include "constants_oxdna.h" #include "error.h" #include "force.h" #include "math_const.h" @@ -26,6 +27,7 @@ #include "memory.h" #include "mf_oxdna.h" #include "neigh_list.h" +#include "potential_file_reader.h" #include #include @@ -116,7 +118,7 @@ void PairOxrna2Xstk::compute(int eflag, int vflag) double theta8,theta8p,t8dir[3],cost8; // distance COM-h-bonding site - double d_chb=+0.4; + double d_chb = ConstantsOxdna::get_d_chb(); // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; @@ -581,7 +583,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) { int count; - if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/xstk"); + if (narg != 3 && narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/xstk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -609,32 +611,106 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one; double b_xst8_one, dtheta_xst8_c_one; - k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); - cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); - cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); - cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); - cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); + if (narg == 22) { + k_xst_one = utils::numeric(FLERR,arg[2],false,lmp); + cut_xst_0_one = utils::numeric(FLERR,arg[3],false,lmp); + cut_xst_c_one = utils::numeric(FLERR,arg[4],false,lmp); + cut_xst_lo_one = utils::numeric(FLERR,arg[5],false,lmp); + cut_xst_hi_one = utils::numeric(FLERR,arg[6],false,lmp); - a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); - theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); - dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); + a_xst1_one = utils::numeric(FLERR,arg[7],false,lmp); + theta_xst1_0_one = utils::numeric(FLERR,arg[8],false,lmp); + dtheta_xst1_ast_one = utils::numeric(FLERR,arg[9],false,lmp); - a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); - theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); - dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); + a_xst2_one = utils::numeric(FLERR,arg[10],false,lmp); + theta_xst2_0_one = utils::numeric(FLERR,arg[11],false,lmp); + dtheta_xst2_ast_one = utils::numeric(FLERR,arg[12],false,lmp); - a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); - theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); - dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); + a_xst3_one = utils::numeric(FLERR,arg[13],false,lmp); + theta_xst3_0_one = utils::numeric(FLERR,arg[14],false,lmp); + dtheta_xst3_ast_one = utils::numeric(FLERR,arg[15],false,lmp); - a_xst7_one = utils::numeric(FLERR,arg[16],false,lmp); - theta_xst7_0_one = utils::numeric(FLERR,arg[17],false,lmp); - dtheta_xst7_ast_one = utils::numeric(FLERR,arg[18],false,lmp); + a_xst7_one = utils::numeric(FLERR,arg[16],false,lmp); + theta_xst7_0_one = utils::numeric(FLERR,arg[17],false,lmp); + dtheta_xst7_ast_one = utils::numeric(FLERR,arg[18],false,lmp); - a_xst8_one = utils::numeric(FLERR,arg[19],false,lmp); - theta_xst8_0_one = utils::numeric(FLERR,arg[20],false,lmp); - dtheta_xst8_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + a_xst8_one = utils::numeric(FLERR,arg[19],false,lmp); + theta_xst8_0_one = utils::numeric(FLERR,arg[20],false,lmp); + dtheta_xst8_ast_one = utils::numeric(FLERR,arg[21],false,lmp); + } else { + if (comm->me == 0) { + PotentialFileReader reader(lmp, arg[2], "oxdna potential", " (xstk)"); + char * line; + std::string iloc, jloc, potential_name; + while(line = reader.next_line()) { + try { + ValueTokenizer values(line); + iloc = values.next_string(); + jloc = values.next_string(); + potential_name = values.next_string(); + if (iloc == arg[0] && jloc == arg[1] && potential_name == "xstk") { + k_xst_one = values.next_double(); + cut_xst_0_one = values.next_double(); + cut_xst_c_one = values.next_double(); + cut_xst_lo_one = values.next_double(); + cut_xst_hi_one = values.next_double(); + + a_xst1_one = values.next_double(); + theta_xst1_0_one = values.next_double(); + dtheta_xst1_ast_one = values.next_double(); + + a_xst2_one = values.next_double(); + theta_xst2_0_one = values.next_double(); + dtheta_xst2_ast_one = values.next_double(); + + a_xst3_one = values.next_double(); + theta_xst3_0_one = values.next_double(); + dtheta_xst3_ast_one = values.next_double(); + + a_xst7_one = values.next_double(); + theta_xst7_0_one = values.next_double(); + dtheta_xst7_ast_one = values.next_double(); + + a_xst8_one = values.next_double(); + theta_xst8_0_one = values.next_double(); + dtheta_xst8_ast_one = values.next_double(); + + break; + } else continue; + } catch (std::exception &e) { + error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); + } + } + if (iloc != arg[0] || jloc != arg[1] || potential_name != "xstk") error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + } + + MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst2_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst2_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst2_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst3_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst3_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst3_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst7_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst7_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst7_ast_one, 1, MPI_DOUBLE, 0, world); + + MPI_Bcast(&a_xst8_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta_xst8_0_one, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&dtheta_xst8_ast_one, 1, MPI_DOUBLE, 0, world); + } b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/ (0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) - From 99b3233564fc74c898d429402fc7ed374ffe23f9 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 3 May 2024 16:20:57 +0100 Subject: [PATCH 087/258] Added names of new source code files --- src/.gitignore | 2 ++ src/CG-DNA/Install.sh | 2 ++ 2 files changed, 4 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index b145f81159..d7fa23a615 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -677,6 +677,8 @@ /compute_viscosity_cos.h /compute_voronoi_atom.cpp /compute_voronoi_atom.h +/constants_oxdna.cpp +/constants_oxdna.h /dihedral_charmm.cpp /dihedral_charmm.h /dihedral_class2.cpp diff --git a/src/CG-DNA/Install.sh b/src/CG-DNA/Install.sh index 3c65fac787..a979ded2d5 100755 --- a/src/CG-DNA/Install.sh +++ b/src/CG-DNA/Install.sh @@ -43,6 +43,8 @@ fi # list of files with dependcies +action constants_oxdna.cpp +action constants_oxdna.h action atom_vec_oxdna.cpp action atom_vec_oxdna.h action bond_oxdna_fene.cpp bond_fene.h From a7f4fc18154190bbbe8287b43d64fd37805db645 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Fri, 3 May 2024 12:58:59 -0400 Subject: [PATCH 088/258] Fixed bug with uniform knot spacing --- src/ML-UF3/pair_uf3.cpp | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 19bec2d811..ed4901b536 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -1024,7 +1024,7 @@ void PairUF3::communicate() (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); MPI_Bcast(&knot_spacing_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); MPI_Bcast(&n2b_knots_array[0][0][0], (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); @@ -1041,7 +1041,7 @@ void PairUF3::communicate() MPI_Bcast(&knot_spacing_3b[0][0][0][0], (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, - MPI_INT, 0, world); + MPI_DOUBLE, 0, world); MPI_Bcast(&n3b_knots_array[0][0][0], tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); MPI_Bcast(&n3b_coeff_array[0][0][0][0], @@ -1131,16 +1131,16 @@ void PairUF3::create_bsplines() } - //if (spacing_type) { - get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; - if (pot_3b) - get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; - //} - /*else { + if (spacing_type) { + get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; + if (pot_3b) + get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; + } + else { get_starting_index_2b = &PairUF3::get_starting_index_uniform_2b; if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; - }*/ + } create_cached_constants_2b(); if (pot_3b) From 1cfbc04586fa5e47c30bdc10b6b62c00ddd7c22f Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Fri, 3 May 2024 18:28:33 -0400 Subject: [PATCH 089/258] Initialize setflag, n2b_coeff_array_size, n2b_knots_array_size, n3b_coeff_array_size, n3b_knots_array_size arrays to 0; fixed memory leaks; removed some dead code --- src/ML-UF3/pair_uf3.cpp | 83 ++++++++++++++++++++++++++--------------- 1 file changed, 53 insertions(+), 30 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index ed4901b536..8ba7e45595 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -205,6 +205,10 @@ void PairUF3::allocate() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { cut_3b_list[i][j] = 0; + setflag[i][j] = 0; + n2b_coeff_array_size[i][j] = 0; + n2b_knots_array_size[i][j] = 0; + for (int k = 1; k < num_of_elements + 1; k++) { cut_3b[i][j][k] = 0; min_cut_3b[i][j][k][0] = 0; @@ -224,6 +228,15 @@ void PairUF3::allocate() "pair:n3b_knots_array_size"); memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, "pair:n3b_coeff_array_size"); + for (int i = 0; i < tot_interaction_count_3b; i++) { + n3b_coeff_array_size[i][0] = 0; + n3b_coeff_array_size[i][1] = 0; + n3b_coeff_array_size[i][2] = 0; + + n3b_knots_array_size[i][0] = 0; + n3b_knots_array_size[i][1] = 0; + n3b_knots_array_size[i][2] = 0; + } memory->create(neighshort, maxshort, "pair:neighshort"); @@ -344,6 +357,10 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp5th_line(temp_line); int num_coeff_2b = fp5th_line.next_int(); + if (num_coeff_2b <= 0) + error->all(FLERR, + "UF3: 0 or negative number found for num_coeff_2b" + " on line {} of the potential file",line_counter); n2b_coeff_array_size[itype][jtype] = num_coeff_2b; n2b_coeff_array_size[jtype][itype] = num_coeff_2b; max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); @@ -497,45 +514,44 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) } // while //Create knot and coeff arrays - if (max_num_knots_2b > 0) { - memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, - max_num_knots_2b, "pair:n2b_knots_array"); - } - else + if (max_num_knots_2b <= 0) error->all(FLERR, "UF3: Error reading the size of 2B knot vector\n" "Possibly no 2B UF3 potential block detected in {} file", potf_name); + memory->destroy(n2b_knots_array); + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, + max_num_knots_2b, "pair:n2b_knots_array"); - if (max_num_coeff_2b > 0) { - memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, "pair:n2b_coeff_array"); - } - else + if (max_num_coeff_2b <= 0) error->all(FLERR, "UF3: Error reading the size of 2B coeff vector\n" "Possibly no 2B UF3 potential block detected in {} file", potf_name); - if (pot_3b) { - if (max_num_knots_3b > 0) - memory->create(n3b_knots_array, tot_interaction_count_3b, 3, - max_num_knots_3b, "pair:n3b_knots_array"); + memory->destroy(n2b_coeff_array); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b, "pair:n2b_coeff_array"); - else + + if (pot_3b) { + if (max_num_knots_3b <= 0) error->all(FLERR, "UF3: Error reading the size of 3B knot vector\n" "Possibly no 3B UF3 potential block detected in {} file", potf_name); + memory->destroy(n3b_knots_array); + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, + max_num_knots_3b, "pair:n3b_knots_array"); - if (max_num_coeff_3b > 0) - memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); - else + if (max_num_coeff_3b <= 0) error->all(FLERR, "UF3: Error reading the size of 3B coeff matrices\n" "Possibly no 3B UF3 potential block detected in {} file", potf_name); + memory->destroy(n3b_coeff_array); + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, + max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); } //Go back to the begning of the file @@ -1180,6 +1196,8 @@ int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int void PairUF3::create_cached_constants_2b() { const int num_of_elements = atom->ntypes; + memory->destroy(cached_constants_2b); + memory->destroy(cached_constants_2b_deri); memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, 16, "pair:cached_constants_2b"); @@ -1202,13 +1220,17 @@ void PairUF3::create_cached_constants_2b() for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { //initialize coeff and knots for derivative - double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2]; + //double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2]; + double *knots_for_deri = nullptr; + memory->create(knots_for_deri, n2b_knots_array_size[i][j]-2, "pair:knots_for_deri"); for (int l = 1; l < n2b_knots_array_size[i][j] - 1; l++) knots_for_deri[l-1] = n2b_knots_array[i][j][l]; - double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; + //double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; + double *coeff_for_deri = nullptr; + memory->create(coeff_for_deri, n2b_coeff_array_size[i][j]-1, "pair:coeff_for_deri"); for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); @@ -1223,8 +1245,10 @@ void PairUF3::create_cached_constants_2b() cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; } } - delete[] knots_for_deri; - delete[] coeff_for_deri; + memory->destroy(knots_for_deri); + memory->destroy(coeff_for_deri); + //delete[] knots_for_deri; + //delete[] coeff_for_deri; } } } @@ -1232,6 +1256,12 @@ void PairUF3::create_cached_constants_2b() void PairUF3::create_cached_constants_3b() { const int num_of_elements = atom->ntypes; + memory->destroy(coeff_for_der_jk); + memory->destroy(coeff_for_der_ik); + memory->destroy(coeff_for_der_ij); + memory->destroy(cached_constants_3b); + memory->destroy(cached_constants_3b_deri); + memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_jk"); @@ -1607,9 +1637,6 @@ void PairUF3::compute(int eflag, int vflag) basis_ik[3] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik][2]; basis_ik[3] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik][3]; - //utils::logmesg(lmp,"UF3: basis_ik = {} {} {} {}\n",basis_ik[0],basis_ik[1], - // basis_ik[2],basis_ik[3]); - //--------------basis_jk basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12]; basis_jk[0] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; @@ -1635,10 +1662,6 @@ void PairUF3::compute(int eflag, int vflag) basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6]; basis_ij_der[0] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; basis_ij_der[0] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]; - /*utils::logmesg(lmp,"UF3 cached_constants 2 = {} {} {}\n", - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7], - cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]);*/ basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; From fe24ddebcd70b89ca1ae7752c313351249fb3b16 Mon Sep 17 00:00:00 2001 From: Ajinkya Hire Date: Fri, 3 May 2024 18:31:12 -0400 Subject: [PATCH 090/258] Removed trailing whitespace --- src/ML-UF3/pair_uf3.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 8ba7e45595..1f41ddd336 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -232,7 +232,7 @@ void PairUF3::allocate() n3b_coeff_array_size[i][0] = 0; n3b_coeff_array_size[i][1] = 0; n3b_coeff_array_size[i][2] = 0; - + n3b_knots_array_size[i][0] = 0; n3b_knots_array_size[i][1] = 0; n3b_knots_array_size[i][2] = 0; From c19db76eaecb43d8dd97c05e41b5d43c5bbbfc76 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 14:05:48 -0400 Subject: [PATCH 091/258] delete_bonds: direct type label support --- doc/src/delete_bonds.rst | 24 ++++++++++++++---------- src/delete_bonds.cpp | 30 ++++++++++++++++++++++++------ 2 files changed, 38 insertions(+), 16 deletions(-) diff --git a/doc/src/delete_bonds.rst b/doc/src/delete_bonds.rst index 0b30ae5588..e03c4b3ac7 100644 --- a/doc/src/delete_bonds.rst +++ b/doc/src/delete_bonds.rst @@ -43,6 +43,9 @@ Examples delete_bonds all bond 0*3 special delete_bonds all stats + labelmap atom 4 hc + delete_bonds all atom hc special + Description """"""""""" @@ -59,19 +62,20 @@ For all styles, by default, an interaction is only turned off (or on) if all the atoms involved are in the specified group. See the *any* keyword to change the behavior. -Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*, -*improper*\ ) take a *type* as an argument. The specified *type* should -be an integer from 0 to :math:`N`, where :math:`N` is the number of relevant +Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*, *improper*\ ) +take a *type* as an argument. The specified *type* can be a +:doc:`type label `. Otherwise, the type should be an +integer from 0 to :math:`N`, where :math:`N` is the number of relevant types (atom types, bond types, etc.). A value of 0 is only relevant for -style *bond*\ ; see details below. In all cases, a wildcard asterisk +style *bond*\ ; see details below. For numeric types, a wildcard asterisk can be used in place of or in conjunction with the *type* argument to specify a range of types. This takes the form "\*" or "\*n" or "m\*" or -"m\*n". If :math:`N` is the number of types, then an asterisk with no numeric -values means all types from 0 to :math:`N`. A leading asterisk means all -types from 0 to n (inclusive). A trailing asterisk means all types -from m to N (inclusive). A middle asterisk means all types from m to -n (inclusive). Note that it is fine to include a type of 0 for -non-bond styles; it will simply be ignored. +"m\*n". If :math:`N` is the number of types, then an asterisk with no +numeric values means all types from 0 to :math:`N`. A leading asterisk +means all types from 0 to n (inclusive). A trailing asterisk means all +types from m to N (inclusive). A middle asterisk means all types from m to +n (inclusive). Note that it is fine to include a type of 0 for non-bond +styles; it will simply be ignored. For style *multi* all bond, angle, dihedral, and improper interactions of any type, involving atoms in the group, are turned off. diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index 1f8fe71bff..056851bec1 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -85,19 +85,37 @@ void DeleteBonds::command(int narg, char **arg) if (narg < 3) error->all(FLERR,"Illegal delete_bonds command"); int n = -1; - if (style == ATOM) n = atom->ntypes; - if (style == BOND) n = atom->nbondtypes; - if (style == ANGLE) n = atom->nangletypes; - if (style == DIHEDRAL) n = atom->ndihedraltypes; - if (style == IMPROPER) n = atom->nimpropertypes; + char *typestr = nullptr; + if (style == ATOM) { + n = atom->ntypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::ATOM, lmp); + } + if (style == BOND) { + n = atom->nbondtypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::BOND, lmp); + } + if (style == ANGLE) { + n = atom->nangletypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::ANGLE, lmp); + } + if (style == DIHEDRAL) { + n = atom->ndihedraltypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::DIHEDRAL, lmp); + } + if (style == IMPROPER) { + n = atom->nimpropertypes; + typestr = utils::expand_type(FLERR, arg[2], Atom::IMPROPER, lmp); + } tlist = new int[n+1]; for (int i = 0; i <= n; i++) tlist[i] = 0; int nlo,nhi; - utils::bounds(FLERR,arg[2],0,n,nlo,nhi,error); + if (typestr) nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[2], 0, n, nlo, nhi, error); for (int i = nlo; i <= nhi; i++) tlist[i] = 1; iarg++; + delete[] typestr; } // grab optional keywords From 9d7e449767756a8b473154d2fdbadc4e1812e32c Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 15:20:53 -0400 Subject: [PATCH 092/258] fix_gcmc: direct type label support apparently changed text in doc description is just reflowing --- doc/src/fix_gcmc.rst | 71 ++++++++++++++++++++------------------------ src/MC/fix_gcmc.cpp | 30 +++++++++---------- 2 files changed, 48 insertions(+), 53 deletions(-) diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index a21e85d803..47f246c2ca 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -15,7 +15,7 @@ Syntax * N = invoke this fix every N steps * X = average number of GCMC exchanges to attempt every N steps * M = average number of MC moves to attempt every N steps -* type = atom type for inserted atoms (must be 0 if mol keyword used) +* type = atom type (1-Ntypes or type label) for inserted atoms (must be 0 if mol keyword used) * seed = random # seed (positive integer) * T = temperature of the ideal gas reservoir (temperature units) * mu = chemical potential of the ideal gas reservoir (energy units) @@ -45,7 +45,7 @@ Syntax *group* value = group-ID group-ID = group-ID for inserted atoms (string) *grouptype* values = type group-ID - type = atom type (int) + type = atom type (1-Ntypes or type label) group-ID = group-ID for inserted atoms (string) *intra_energy* value = intramolecular energy (energy units) *tfac_insert* value = scale up/down temperature of inserted atoms (unitless) @@ -62,52 +62,47 @@ Examples fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180 full_energy fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk + labelmap atom 1 Li + fix 2 ion gcmc 10 1000 1000 Li 29494 298.0 -0.5 0.01 + Description """"""""""" -This fix performs grand canonical Monte Carlo (GCMC) exchanges of -atoms or molecules with an imaginary ideal gas -reservoir at the specified T and chemical potential (mu) as discussed -in :ref:`(Frenkel) `. It also -attempts Monte Carlo (MC) moves (translations and molecule -rotations) within the simulation cell or -region. If used with the :doc:`fix nvt ` +This fix performs grand canonical Monte Carlo (GCMC) exchanges of atoms or +molecules with an imaginary ideal gas reservoir at the specified T and +chemical potential (mu) as discussed in :ref:`(Frenkel) `. It +also attempts Monte Carlo (MC) moves (translations and molecule rotations) +within the simulation cell or region. If used with the :doc:`fix nvt ` command, simulations in the grand canonical ensemble (muVT, constant chemical potential, constant volume, and constant temperature) can be performed. Specific uses include computing isotherms in microporous materials, or computing vapor-liquid coexistence curves. -Every N timesteps the fix attempts both GCMC exchanges -(insertions or deletions) and MC moves of gas atoms or molecules. -On those timesteps, the average number of attempted GCMC exchanges is X, -while the average number of attempted MC moves is M. -For GCMC exchanges of either molecular or atomic gasses, -these exchanges can be either deletions or insertions, -with equal probability. +Every N timesteps the fix attempts both GCMC exchanges (insertions or +deletions) and MC moves of gas atoms or molecules. On those timesteps, the +average number of attempted GCMC exchanges is X, while the average number +of attempted MC moves is M. For GCMC exchanges of either molecular or +atomic gasses, these exchanges can be either deletions or insertions, with +equal probability. -The possible choices for MC moves are translation of an atom, -translation of a molecule, and rotation of a molecule. -The relative amounts of each are determined by the optional -*mcmoves* keyword (see below). -The default behavior is as follows. -If the *mol* keyword is used, only molecule translations -and molecule rotations are performed with equal probability. -Conversely, if the *mol* keyword is not used, only atom -translations are performed. -M should typically be -chosen to be approximately equal to the expected number of gas atoms -or molecules of the given type within the simulation cell or region, -which will result in roughly one MC move per atom or molecule -per MC cycle. +The possible choices for MC moves are translation of an atom, translation +of a molecule, and rotation of a molecule. The relative amounts of each are +determined by the optional *mcmoves* keyword (see below). The default +behavior is as follows. If the *mol* keyword is used, only molecule +translations and molecule rotations are performed with equal probability. +Conversely, if the *mol* keyword is not used, only atom translations are +performed. M should typically be chosen to be approximately equal to the +expected number of gas atoms or molecules of the given type within the +simulation cell or region, which will result in roughly one MC move per +atom or molecule per MC cycle. -All inserted particles are always added to two groups: the default -group "all" and the fix group specified in the fix command. -In addition, particles are also added to any groups -specified by the *group* and *grouptype* keywords. If inserted -particles are individual atoms, they are assigned the atom type given -by the type argument. If they are molecules, the type argument has no -effect and must be set to zero. Instead, the type of each atom in the -inserted molecule is specified in the file read by the +All inserted particles are always added to two groups: the default group +"all" and the fix group specified in the fix command. In addition, +particles are also added to any groups specified by the *group* and +*grouptype* keywords. If inserted particles are individual atoms, they are +assigned the atom type given by the type argument. If they are molecules, +the type argument has no effect and must be set to zero. Instead, the type +of each atom in the inserted molecule is specified in the file read by the :doc:`molecule ` command. .. note:: diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index bd7e46b3d1..d2b48ace3b 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -94,22 +94,22 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : // required args - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - nexchanges = utils::inumeric(FLERR,arg[4],false,lmp); - nmcmoves = utils::inumeric(FLERR,arg[5],false,lmp); - ngcmc_type = utils::inumeric(FLERR,arg[6],false,lmp); - seed = utils::inumeric(FLERR,arg[7],false,lmp); - reservoir_temperature = utils::numeric(FLERR,arg[8],false,lmp); - chemical_potential = utils::numeric(FLERR,arg[9],false,lmp); - displace = utils::numeric(FLERR,arg[10],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + nexchanges = utils::inumeric(FLERR, arg[4], false, lmp); + nmcmoves = utils::inumeric(FLERR, arg[5], false, lmp); + ngcmc_type = utils::expand_type_int(FLERR, arg[6], Atom::ATOM, lmp); + seed = utils::inumeric(FLERR, arg[7], false, lmp); + reservoir_temperature = utils::numeric(FLERR, arg[8], false, lmp); + chemical_potential = utils::numeric(FLERR, arg[9], false, lmp); + displace = utils::numeric(FLERR, arg[10], false, lmp); - if (nevery <= 0) error->all(FLERR,"Illegal fix gcmc command"); - if (nexchanges < 0) error->all(FLERR,"Illegal fix gcmc command"); - if (nmcmoves < 0) error->all(FLERR,"Illegal fix gcmc command"); - if (seed <= 0) error->all(FLERR,"Illegal fix gcmc command"); + if (nevery <= 0) error->all(FLERR, "Illegal fix gcmc command"); + if (nexchanges < 0) error->all(FLERR, "Illegal fix gcmc command"); + if (nmcmoves < 0) error->all(FLERR, "Illegal fix gcmc command"); + if (seed <= 0) error->all(FLERR, "Illegal fix gcmc command"); if (reservoir_temperature < 0.0) - error->all(FLERR,"Illegal fix gcmc command"); - if (displace < 0.0) error->all(FLERR,"Illegal fix gcmc command"); + error->all(FLERR, "Illegal fix gcmc command"); + if (displace < 0.0) error->all(FLERR, "Illegal fix gcmc command"); // read options from end of input line @@ -359,7 +359,7 @@ void FixGCMC::options(int narg, char **arg) ngrouptypesmax*sizeof(char *), "fix_gcmc:grouptypestrings"); } - grouptypes[ngrouptypes] = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + grouptypes[ngrouptypes] = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ATOM, lmp); grouptypestrings[ngrouptypes] = utils::strdup(arg[iarg+2]); ngrouptypes++; iarg += 3; From aa9628facfe0201839b9be36b4f1bf2327f528f9 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 15:29:43 -0400 Subject: [PATCH 093/258] fix_widom: direct type label support --- doc/src/fix_widom.rst | 5 ++++- src/MC/fix_widom.cpp | 10 +++++----- 2 files changed, 9 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst index 43e081800f..125edeff41 100644 --- a/doc/src/fix_widom.rst +++ b/doc/src/fix_widom.rst @@ -14,7 +14,7 @@ Syntax * widom = style name of this fix command * N = invoke this fix every N steps * M = number of Widom insertions to attempt every N steps -* type = atom type for inserted atoms (must be 0 if mol keyword used) +* type = atom type (1-Ntypes or type label) for inserted atoms (must be 0 if mol keyword used) * seed = random # seed (positive integer) * T = temperature of the system (temperature units) * zero or more keyword/value pairs may be appended to args @@ -38,6 +38,9 @@ Examples fix 2 gas widom 1 50000 1 19494 2.0 fix 3 water widom 1000 100 0 29494 300.0 mol h2omol full_energy + labelmap atom 1 Li + fix 2 ion widom 1 50000 Li 19494 2.0 + Description """"""""""" diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 9871dc8f60..7e98a118a2 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -77,11 +77,11 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : // required args - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - ninsertions = utils::inumeric(FLERR,arg[4],false,lmp); - nwidom_type = utils::inumeric(FLERR,arg[5],false,lmp); - seed = utils::inumeric(FLERR,arg[6],false,lmp); - insertion_temperature = utils::numeric(FLERR,arg[7],false,lmp); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + ninsertions = utils::inumeric(FLERR, arg[4], false, lmp); + nwidom_type = utils::expand_type_int(FLERR, arg[5], Atom::ATOM, lmp); + seed = utils::inumeric(FLERR, arg[6], false, lmp); + insertion_temperature = utils::numeric(FLERR, arg[7], false, lmp); if (nevery <= 0) error->all(FLERR,"Invalid fix widom every argument: {}", nevery); if (ninsertions < 0) error->all(FLERR,"Invalid fix widom insertions argument: {}", ninsertions); From d121d5a5033d5a166baaca320abf0fd3def4c76d Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 16:30:21 -0400 Subject: [PATCH 094/258] bond/create: direct type label support --- doc/src/fix_bond_create.rst | 18 +++++++++++------- src/MC/fix_bond_create.cpp | 29 ++++++++++++++--------------- 2 files changed, 25 insertions(+), 22 deletions(-) diff --git a/doc/src/fix_bond_create.rst b/doc/src/fix_bond_create.rst index bc5e1b83f8..0d818b2eae 100644 --- a/doc/src/fix_bond_create.rst +++ b/doc/src/fix_bond_create.rst @@ -17,9 +17,9 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * bond/create = style name of this fix command * Nevery = attempt bond creation every this many steps -* itype,jtype = atoms of itype can bond to atoms of jtype +* itype,jtype = atoms of itype can bond to atoms of jtype (1-Ntypes or type label) * Rmin = 2 atoms separated by less than Rmin can bond (distance units) -* bondtype = type of created bonds +* bondtype = type of created bonds (integer or type label) * zero or more keyword/value pairs may be appended to args * keyword = *iparam* or *jparam* or *prob* or *atype* or *dtype* or *itype* or *aconstrain* @@ -27,19 +27,19 @@ Syntax *iparam* values = maxbond, newtype maxbond = max # of bonds of bondtype the itype atom can have - newtype = change the itype atom to this type when maxbonds exist + newtype = change the itype atom to this type when maxbonds exist (1-Ntypes or type label) *jparam* values = maxbond, newtype maxbond = max # of bonds of bondtype the jtype atom can have - newtype = change the jtype atom to this type when maxbonds exist + newtype = change the jtype atom to this type when maxbonds exist (1-Ntypes or type label) *prob* values = fraction seed fraction = create a bond with this probability if otherwise eligible seed = random number seed (positive integer) *atype* value = angletype - angletype = type of created angles + angletype = type of created angles (integer or type label) *dtype* value = dihedraltype - dihedraltype = type of created dihedrals + dihedraltype = type of created dihedrals (integer or type label) *itype* value = impropertype - impropertype = type of created impropers + impropertype = type of created impropers (integer or type label) *aconstrain* value = amin amax amin = minimal angle at which new bonds can be created amax = maximal angle at which new bonds can be created @@ -54,6 +54,10 @@ Examples fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 atype 1 dtype 2 fix 5 all bond/create/angle 10 1 2 1.122 1 aconstrain 120 180 prob 1 4928459 iparam 2 1 jparam 2 2 + labelmap atom 1 c1 2 n2 + labelmap bond 1 c1-n2 + fix 5 all bond/create 10 c1 n2 0.8 c1-n2 + Description """"""""""" diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index 8922bde55f..589625cc16 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -59,10 +59,10 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : global_freq = 1; extvector = 0; - iatomtype = utils::inumeric(FLERR,arg[4],false,lmp); - jatomtype = utils::inumeric(FLERR,arg[5],false,lmp); + iatomtype = utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); + jatomtype = utils::expand_type_int(FLERR, arg[5], Atom::ATOM, lmp); double cutoff = utils::numeric(FLERR,arg[6],false,lmp); - btype = utils::inumeric(FLERR,arg[7],false,lmp); + btype = utils::expand_type_int(FLERR, arg[7], Atom::BOND, lmp); if (iatomtype < 1 || iatomtype > atom->ntypes || jatomtype < 1 || jatomtype > atom->ntypes) @@ -92,49 +92,49 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"iparam") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - imaxbond = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - inewtype = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + imaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp); + inewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp); if (imaxbond < 0) error->all(FLERR,"Illegal fix bond/create command"); if (inewtype < 1 || inewtype > atom->ntypes) error->all(FLERR,"Invalid atom type in fix bond/create command"); iarg += 3; } else if (strcmp(arg[iarg],"jparam") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - jmaxbond = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - jnewtype = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + jmaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp); + jnewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp); if (jmaxbond < 0) error->all(FLERR,"Illegal fix bond/create command"); if (jnewtype < 1 || jnewtype > atom->ntypes) error->all(FLERR,"Invalid atom type in fix bond/create command"); iarg += 3; } else if (strcmp(arg[iarg],"prob") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - fraction = utils::numeric(FLERR,arg[iarg+1],false,lmp); - seed = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + fraction = utils::numeric(FLERR, arg[iarg+1], false, lmp); + seed = utils::inumeric(FLERR, arg[iarg+2], false, lmp); if (fraction < 0.0 || fraction > 1.0) error->all(FLERR,"Illegal fix bond/create command"); if (seed <= 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 3; } else if (strcmp(arg[iarg],"atype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); - atype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + atype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ANGLE, lmp); if (atype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; } else if (strcmp(arg[iarg],"dtype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); - dtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + dtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::DIHEDRAL, lmp); if (dtype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; } else if (strcmp(arg[iarg],"itype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); - itype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + itype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::IMPROPER, lmp); if (itype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; } else if (strcmp(arg[iarg],"aconstrain") == 0 && strcmp(style,"bond/create/angle") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create/angle command"); - amin = utils::numeric(FLERR,arg[iarg+1],false,lmp); - amax = utils::inumeric(FLERR,arg[iarg+2],false,lmp); + amin = utils::numeric(FLERR, arg[iarg+1], false, lmp); + amax = utils::inumeric(FLERR, arg[iarg+2], false, lmp); if (amin >= amax) error->all(FLERR,"Illegal fix bond/create/angle command"); if (amin < 0 || amin > 180) @@ -1430,4 +1430,3 @@ double FixBondCreate::memory_usage() bytes += (double)nmax * sizeof(double); return bytes; } - From 8fc1a8ec7fb464cda8a8bb175295a6e28aac1b5f Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 16:34:17 -0400 Subject: [PATCH 095/258] start off with simpler labelmap example --- doc/src/labelmap.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst index 9e3d705101..ebc07fe5b3 100644 --- a/doc/src/labelmap.rst +++ b/doc/src/labelmap.rst @@ -24,6 +24,7 @@ Examples .. code-block:: LAMMPS + labelmap atom 1 c1 2 hc 3 cp 4 nt labelmap atom 3 carbon 4 'c3"' 5 "c1'" 6 "c#" labelmap atom $(label2type(atom,carbon)) C # change type label from 'carbon' to 'C' labelmap clear From c5c7e6fb744ab9ba1aa065b0e8a82f790fd563f7 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 16:40:40 -0400 Subject: [PATCH 096/258] bond/break: direct type label support --- doc/src/fix_bond_break.rst | 2 +- src/MC/fix_bond_break.cpp | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/fix_bond_break.rst b/doc/src/fix_bond_break.rst index a0f7fad581..cfa29d8275 100644 --- a/doc/src/fix_bond_break.rst +++ b/doc/src/fix_bond_break.rst @@ -13,7 +13,7 @@ Syntax * ID, group-ID are documented in :doc:`fix ` command * bond/break = style name of this fix command * Nevery = attempt bond breaking every this many steps -* bondtype = type of bonds to break +* bondtype = type of bonds to break (integer or type label) * Rmax = bond longer than Rmax can break (distance units) * zero or more keyword/value pairs may be appended * keyword = *prob* diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index bb3e725c96..94ec5a89bb 100644 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -46,8 +46,8 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) : MPI_Comm_rank(world,&me); MPI_Comm_size(world,&nprocs); - nevery = utils::inumeric(FLERR,arg[3],false,lmp); - if (nevery <= 0) error->all(FLERR,"Illegal fix bond/break command"); + nevery = utils::inumeric(FLERR, arg[3], false, lmp); + if (nevery <= 0) error->all(FLERR, "Illegal fix bond/break command"); force_reneighbor = 1; next_reneighbor = -1; @@ -56,8 +56,8 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) : global_freq = 1; extvector = 0; - btype = utils::inumeric(FLERR,arg[4],false,lmp); - cutoff = utils::numeric(FLERR,arg[5],false,lmp); + btype = utils::expand_type_int(FLERR, arg[4], Atom::BOND, lmp); + cutoff = utils::numeric(FLERR, arg[5], false, lmp); if (btype < 1 || btype > atom->nbondtypes) error->all(FLERR,"Invalid bond type in fix bond/break command"); From 4d1e4814b780161deb59fe7fb0570a4f8b8f2e97 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 19:13:29 -0400 Subject: [PATCH 097/258] fix adapt: direct type label support make utils::bound type aware? i.e., Atom:BOND argument instead of atom->nbondtypes --- doc/src/fix_adapt.rst | 21 +++++++++++-------- src/fix_adapt.cpp | 48 +++++++++++++++++++++++++++++++++++-------- 2 files changed, 52 insertions(+), 17 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index f857a6333c..7a551b554f 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -21,17 +21,17 @@ Syntax *pair* args = pstyle pparam I J v_name pstyle = pair style name (e.g., lj/cut) pparam = parameter to adapt over time - I,J = type pair(s) to set parameter for + I,J = type pair(s) to set parameter for (integer or type label) v_name = variable with name that calculates value of pparam *bond* args = bstyle bparam I v_name bstyle = bond style name (e.g., harmonic) bparam = parameter to adapt over time - I = type bond to set parameter for + I = type bond to set parameter for (integer or type label) v_name = variable with name that calculates value of bparam *angle* args = astyle aparam I v_name astyle = angle style name (e.g., harmonic) aparam = parameter to adapt over time - I = type angle to set parameter for + I = type angle to set parameter for (integer or type label) v_name = variable with name that calculates value of aparam *kspace* arg = v_name v_name = variable with name that calculates scale factor on :math:`k`-space terms @@ -254,10 +254,12 @@ should be specified to indicate which type pairs to apply it to. If a global parameter is specified, the :math:`I` and :math:`J` settings still need to be specified, but are ignored. -Similar to the :doc:`pair_coeff command `, :math:`I` and :math:`J` -can be specified in one of two ways. Explicit numeric values can be used for -each, as in the first example above. :math:`I \le J` is required. LAMMPS sets -the coefficients for the symmetric :math:`J,I` interaction to the same values. +Similar to the :doc:`pair_coeff command `, :math:`I` and +:math:`J` can be specified in one of several ways. Explicit numeric values +can be used for each, as in the first example above. Or, one or both of +the types in the I,J pair can be a :doc:`type label `. +LAMMPS sets the coefficients for the symmetric :math:`J,I` interaction to +the same values. A wild-card asterisk can be used in place of or in conjunction with the :math:`I,J` arguments to set the coefficients for multiple pairs of atom @@ -266,8 +268,9 @@ is the number of atom types, then an asterisk with no numeric values means all types from 1 to :math:`N`. A leading asterisk means all types from 1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A middle asterisk means all types from m to n -(inclusive). Note that only type pairs with :math:`I \le J` are considered; if -asterisks imply type pairs where :math:`J < I`, they are ignored. +(inclusive). For the asterisk syntax, note that only type pairs with +:math:`I \le J` are considered; if asterisks imply type pairs where +:math:`J < I`, they are ignored. IMPORTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` is being used, then the *pstyle* will be a sub-style diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 2a10b9d603..91e4ce7585 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -99,10 +99,32 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->ntypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); - utils::bounds(FLERR,arg[iarg+4],1,atom->ntypes, - adapt[nadapt].jlo,adapt[nadapt].jhi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; + typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); + utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); + delete[] typestr; + + // switch i,j if i > j, if wildcards were not used + + if ( (adapt[nadapt].ilo == adapt[nadapt].ihi) && + (adapt[nadapt].jlo == adapt[nadapt].jhi) && + (adapt[nadapt].ilo > adapt[nadapt].jlo) ) { + adapt[nadapt].jlo = adapt[nadapt].ihi; + adapt[nadapt].ilo = adapt[nadapt].jhi; + adapt[nadapt].ihi = adapt[nadapt].ilo; + adapt[nadapt].jhi = adapt[nadapt].jlo; + } + if (utils::strmatch(arg[iarg+5],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+5]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+6, arg[iarg+5]); @@ -114,8 +136,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->nbondtypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -127,8 +154,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->nangletypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); From ff05d45c74c34763e5fe99a9dd3adc5be1ed4d91 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 19:37:42 -0400 Subject: [PATCH 098/258] adapt/fep: direct type label support --- doc/src/fix_adapt_fep.rst | 15 +++++++++------ src/FEP/fix_adapt_fep.cpp | 39 +++++++++++++++++++++++++++++++++------ 2 files changed, 42 insertions(+), 12 deletions(-) diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst index 474fc799de..a27bbbdb7c 100644 --- a/doc/src/fix_adapt_fep.rst +++ b/doc/src/fix_adapt_fep.rst @@ -218,10 +218,12 @@ be specified to indicate which type pairs to apply it to. If a global parameter is specified, the *I* and *J* settings still need to be specified, but are ignored. -Similar to the :doc:`pair_coeff command `, I and J can be -specified in one of two ways. Explicit numeric values can be used for -each, as in the first example above. :math:`I \le J` is required. LAMMPS sets -the coefficients for the symmetric J,I interaction to the same values. +Similar to the :doc:`pair_coeff command `, :math:`I` and +:math:`J` can be specified in one of several ways. Explicit numeric values +can be used for each, as in the first example above. Or, one or both of +the types in the I,J pair can be a :doc:`type label `. +LAMMPS sets the coefficients for the symmetric :math:`J,I` interaction to +the same values. A wild-card asterisk can be used in place of or in conjunction with the :math:`I,J` arguments to set the coefficients for multiple pairs of atom @@ -230,8 +232,9 @@ the number of atom types, then an asterisk with no numeric values means all types from 1 to :math:`N`. A leading asterisk means all types from 1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A middle asterisk means all types from m to n -(inclusive). Note that only type pairs with :math:`I \le J` are considered; if -asterisks imply type pairs where :math:`J < I`, they are ignored. +(inclusive). For the asterisk syntax, note that only type pairs with +:math:`I \le J` are considered; if asterisks imply type pairs where +:math:`J < I`, they are ignored. IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` is being used, then the *pstyle* will be a sub-style name. You must specify diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index e0c5868e96..ff8889c7b5 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -91,10 +91,32 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].which = PAIR; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR,arg[iarg+3],1,atom->ntypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); - utils::bounds(FLERR,arg[iarg+4],1,atom->ntypes, - adapt[nadapt].jlo,adapt[nadapt].jhi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; + typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); + utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); + delete[] typestr; + + // switch i,j if i > j, if wildcards were not used + + if ( (adapt[nadapt].ilo == adapt[nadapt].ihi) && + (adapt[nadapt].jlo == adapt[nadapt].jhi) && + (adapt[nadapt].ilo > adapt[nadapt].jlo) ) { + adapt[nadapt].jlo = adapt[nadapt].ihi; + adapt[nadapt].ilo = adapt[nadapt].jhi; + adapt[nadapt].ihi = adapt[nadapt].ilo; + adapt[nadapt].jhi = adapt[nadapt].jlo; + } + if (utils::strmatch(arg[iarg+5],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+5]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); @@ -118,8 +140,13 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].aparam = CHARGE; chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); - utils::bounds(FLERR,arg[iarg+2],1,atom->ntypes, - adapt[nadapt].ilo,adapt[nadapt].ihi,error); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); From 5d35392ccaa33acd1d11170d04d888eb87a9525b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 19:49:19 -0400 Subject: [PATCH 099/258] finish adapt docs --- doc/src/fix_adapt.rst | 3 +++ doc/src/fix_adapt_fep.rst | 7 +++++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 7a551b554f..03aef12a6c 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -67,6 +67,9 @@ Examples variable ramp_up equal "ramp(0.01,0.5)" fix stretch all adapt 1 bond harmonic r0 1 v_ramp_up + labelmap atom 1 c1 + fix 1 all adapt 1 pair soft a c1 c1 v_prefactor + Description """"""""""" diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst index a27bbbdb7c..3bcdfc5035 100644 --- a/doc/src/fix_adapt_fep.rst +++ b/doc/src/fix_adapt_fep.rst @@ -21,13 +21,13 @@ Syntax *pair* args = pstyle pparam I J v_name pstyle = pair style name (e.g., lj/cut) pparam = parameter to adapt over time - I,J = type pair(s) to set parameter for + I,J = type pair(s) to set parameter for (integer or type label) v_name = variable with name that calculates value of pparam *kspace* arg = v_name v_name = variable with name that calculates scale factor on K-space terms *atom* args = aparam v_name aparam = parameter to adapt over time - I = type(s) to set parameter for + I = type(s) to set parameter for (integer or type label) v_name = variable with name that calculates value of aparam * zero or more keyword/value pairs may be appended @@ -56,6 +56,9 @@ Examples fix 1 all adapt/fep 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes fix 1 all adapt/fep 10 atom diameter 1 v_size + labelmap atom 1 c1 + fix 1 all adapt/fep 1 pair soft a c1 c1 v_prefactor + Example input scripts available: examples/PACKAGES/fep From 2492c57c8ea77dc51e4385c27b5b2820e0299c37 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 11 May 2024 20:14:18 -0400 Subject: [PATCH 100/258] typos --- src/FEP/fix_adapt_fep.cpp | 6 +++--- src/fix_adapt.cpp | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index ff8889c7b5..f457a12adf 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -96,14 +96,14 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : if (typestr) adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); + adapt[nadapt].ilo, adapt[nadapt].ihi, error); delete[] typestr; typestr = nullptr; typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); if (typestr) adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); + else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); delete[] typestr; // switch i,j if i > j, if wildcards were not used diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 91e4ce7585..d68c5f368a 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -104,14 +104,14 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : if (typestr) adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); + adapt[nadapt].ilo, adapt[nadapt].ihi, error); delete[] typestr; typestr = nullptr; typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); if (typestr) adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); + else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); delete[] typestr; // switch i,j if i > j, if wildcards were not used From 25d4b3484d83913e3825e7b9d0ef013fa02a461b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 01:00:09 -0400 Subject: [PATCH 101/258] example with augmented utils::bounds option to check for type label --- src/FEP/fix_adapt_fep.cpp | 27 ++++++--------------------- src/atom.h | 2 +- src/fix_adapt.cpp | 36 ++++++++---------------------------- src/utils.cpp | 21 +++++++++++++++------ src/utils.h | 6 ++++-- 5 files changed, 34 insertions(+), 58 deletions(-) diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index f457a12adf..e1d7376b59 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -91,20 +91,10 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].which = PAIR; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; - typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); + utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -140,13 +130,8 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].aparam = CHARGE; chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); diff --git a/src/atom.h b/src/atom.h index f238b2d5b1..5d270097ca 100644 --- a/src/atom.h +++ b/src/atom.h @@ -33,7 +33,7 @@ class Atom : protected Pointers { enum { DOUBLE, INT, BIGINT }; enum { GROW = 0, RESTART = 1, BORDER = 2 }; enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 }; - enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4 }; + enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4, NONTYPE = 5 }; enum { NUMERIC = 0, LABELS = 1 }; enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 }; diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index d68c5f368a..438d31a5f9 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -99,20 +99,10 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; - typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); + utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -136,13 +126,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::BOND); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -154,13 +139,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ANGLE); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); diff --git a/src/utils.cpp b/src/utils.cpp index 55b029fc0d..013b67dfc2 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -596,15 +596,24 @@ tagint utils::tnumeric(const char *file, int line, const char *str, bool do_abor /* ---------------------------------------------------------------------- compute bounds implied by numeric str with a possible wildcard asterisk + if str is a single number or type label, return nlo = nhi = label2type(str) ------------------------------------------------------------------------- */ // clang-format off template -void utils::bounds(const char *file, int line, const std::string &str, - bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error) +void utils::bounds(const char *file, int line, const std::string &str, bigint nmin, + bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, int mode = Atom::NONTYPE) { nlo = nhi = -1; - // check for illegal charcters + if (mode != Atom::NONTYPE) { + char *typestr; + if ( typestr = utils::expand_type(FLERR, str, mode, lmp) ) + nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); + delete[] typestr; + if (nlo > -1) return; + } + + // check for illegal characters size_t found = str.find_first_not_of("*-0123456789"); if (found != std::string::npos) { if (error) error->all(file, line, "Invalid range string: {}", str); @@ -642,11 +651,11 @@ void utils::bounds(const char *file, int line, const std::string &str, } template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, int &, int &, Error *); + bigint, bigint, int &, int &, Error *, int); template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, long &, long &, Error *); + bigint, bigint, long &, long &, Error *, int); template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, long long &, long long &, Error *); + bigint, bigint, long long &, long long &, Error *, int); // clang-format on /* ------------------------------------------------------------------------- diff --git a/src/utils.h b/src/utils.h index 383927ad34..6cb67a0d9f 100644 --- a/src/utils.h +++ b/src/utils.h @@ -310,9 +310,10 @@ namespace utils { /*! Compute index bounds derived from a string with a possible wildcard * * This functions processes the string in *str* and set the values of *nlo* - * and *nhi* according to the following five cases: + * and *nhi* according to the following six cases: * * - a single number, i: nlo = i; nhi = i; + * - a single type label, typestr: nlo = nhi = label2type(typestr) * - a single asterisk, \*: nlo = nmin; nhi = nmax; * - a single number followed by an asterisk, i\*: nlo = i; nhi = nmax; * - a single asterisk followed by a number, \*i: nlo = nmin; nhi = i; @@ -325,11 +326,12 @@ namespace utils { * \param nmax largest allowed upper bound * \param nlo lower bound * \param nhi upper bound + * \param mode select labelmap using constants from Atom class * \param error pointer to Error class for out-of-bounds messages */ template void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, - TYPE &nlo, TYPE &nhi, Error *error); + TYPE &nlo, TYPE &nhi, Error *error, int mode); /*! Expand list of arguments when containing fix/compute wildcards * From 61b9469fd1dc2df8bf9f8cabe384cfe4c80e1487 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 02:00:48 -0400 Subject: [PATCH 102/258] Revert "example with augmented utils::bounds" This reverts commit 25d4b3484d83913e3825e7b9d0ef013fa02a461b. --- src/FEP/fix_adapt_fep.cpp | 27 +++++++++++++++++++++------ src/atom.h | 2 +- src/fix_adapt.cpp | 36 ++++++++++++++++++++++++++++-------- src/utils.cpp | 21 ++++++--------------- src/utils.h | 6 ++---- 5 files changed, 58 insertions(+), 34 deletions(-) diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index e1d7376b59..f457a12adf 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -91,10 +91,20 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].which = PAIR; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; + typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); + delete[] typestr; // switch i,j if i > j, if wildcards were not used @@ -130,8 +140,13 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].aparam = CHARGE; chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); - utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); diff --git a/src/atom.h b/src/atom.h index 5d270097ca..f238b2d5b1 100644 --- a/src/atom.h +++ b/src/atom.h @@ -33,7 +33,7 @@ class Atom : protected Pointers { enum { DOUBLE, INT, BIGINT }; enum { GROW = 0, RESTART = 1, BORDER = 2 }; enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 }; - enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4, NONTYPE = 5 }; + enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4 }; enum { NUMERIC = 0, LABELS = 1 }; enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 }; diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 438d31a5f9..d68c5f368a 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -99,10 +99,20 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; + typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); + if (typestr) + adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error); + delete[] typestr; // switch i,j if i > j, if wildcards were not used @@ -126,8 +136,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::BOND); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -139,8 +154,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); - utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ANGLE); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp); + if (typestr) + adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); + else utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error); + delete[] typestr; if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); diff --git a/src/utils.cpp b/src/utils.cpp index 013b67dfc2..55b029fc0d 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -596,24 +596,15 @@ tagint utils::tnumeric(const char *file, int line, const char *str, bool do_abor /* ---------------------------------------------------------------------- compute bounds implied by numeric str with a possible wildcard asterisk - if str is a single number or type label, return nlo = nhi = label2type(str) ------------------------------------------------------------------------- */ // clang-format off template -void utils::bounds(const char *file, int line, const std::string &str, bigint nmin, - bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, int mode = Atom::NONTYPE) +void utils::bounds(const char *file, int line, const std::string &str, + bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error) { nlo = nhi = -1; - if (mode != Atom::NONTYPE) { - char *typestr; - if ( typestr = utils::expand_type(FLERR, str, mode, lmp) ) - nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); - delete[] typestr; - if (nlo > -1) return; - } - - // check for illegal characters + // check for illegal charcters size_t found = str.find_first_not_of("*-0123456789"); if (found != std::string::npos) { if (error) error->all(file, line, "Invalid range string: {}", str); @@ -651,11 +642,11 @@ void utils::bounds(const char *file, int line, const std::string &str, bigint nm } template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, int &, int &, Error *, int); + bigint, bigint, int &, int &, Error *); template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, long &, long &, Error *, int); + bigint, bigint, long &, long &, Error *); template void utils::bounds<>(const char *, int, const std::string &, - bigint, bigint, long long &, long long &, Error *, int); + bigint, bigint, long long &, long long &, Error *); // clang-format on /* ------------------------------------------------------------------------- diff --git a/src/utils.h b/src/utils.h index 6cb67a0d9f..383927ad34 100644 --- a/src/utils.h +++ b/src/utils.h @@ -310,10 +310,9 @@ namespace utils { /*! Compute index bounds derived from a string with a possible wildcard * * This functions processes the string in *str* and set the values of *nlo* - * and *nhi* according to the following six cases: + * and *nhi* according to the following five cases: * * - a single number, i: nlo = i; nhi = i; - * - a single type label, typestr: nlo = nhi = label2type(typestr) * - a single asterisk, \*: nlo = nmin; nhi = nmax; * - a single number followed by an asterisk, i\*: nlo = i; nhi = nmax; * - a single asterisk followed by a number, \*i: nlo = nmin; nhi = i; @@ -326,12 +325,11 @@ namespace utils { * \param nmax largest allowed upper bound * \param nlo lower bound * \param nhi upper bound - * \param mode select labelmap using constants from Atom class * \param error pointer to Error class for out-of-bounds messages */ template void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, - TYPE &nlo, TYPE &nhi, Error *error, int mode); + TYPE &nlo, TYPE &nhi, Error *error); /*! Expand list of arguments when containing fix/compute wildcards * From 44b99b6b76f4fc249334d9cb770dec0fd5cac38b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 14:30:55 -0400 Subject: [PATCH 103/258] bounds() wrapper for type labels --- src/utils.cpp | 26 +++++++++++++++++++++++++- src/utils.h | 13 +++++++++++++ 2 files changed, 38 insertions(+), 1 deletion(-) diff --git a/src/utils.cpp b/src/utils.cpp index 55b029fc0d..4c299eec15 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -604,7 +604,7 @@ void utils::bounds(const char *file, int line, const std::string &str, { nlo = nhi = -1; - // check for illegal charcters + // check for illegal characters size_t found = str.find_first_not_of("*-0123456789"); if (found != std::string::npos) { if (error) error->all(file, line, "Invalid range string: {}", str); @@ -647,6 +647,30 @@ template void utils::bounds<>(const char *, int, const std::string &, bigint, bigint, long &, long &, Error *); template void utils::bounds<>(const char *, int, const std::string &, bigint, bigint, long long &, long long &, Error *); + +/* ---------------------------------------------------------------------- + wrapper for bounds() that accepts type label input +------------------------------------------------------------------------- */ + +template +void utils::bounds_typelabel(const char *file, int line, const std::string &str, bigint nmin, + bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, LAMMPS *lmp, int mode) +{ + nlo = nhi = -1; + char *typestr; + if ( typestr = utils::expand_type(FLERR, str, mode, lmp) ) + nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp); + delete[] typestr; + if (nlo > -1) return; + else utils::bounds(file, line, str, nmin, nmax, nlo, nhi, error); +} + +template void utils::bounds_typelabel<>(const char *, int, const std::string &, + bigint, bigint, int &, int &, Error *, LAMMPS *, int); +template void utils::bounds_typelabel<>(const char *, int, const std::string &, + bigint, bigint, long &, long &, Error *, LAMMPS *, int); +template void utils::bounds_typelabel<>(const char *, int, const std::string &, + bigint, bigint, long long &, long long &, Error *, LAMMPS *, int); // clang-format on /* ------------------------------------------------------------------------- diff --git a/src/utils.h b/src/utils.h index 383927ad34..01264bdb8e 100644 --- a/src/utils.h +++ b/src/utils.h @@ -331,6 +331,19 @@ namespace utils { void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error); + /*! Same as bounds(), but supports type labels + * + * This functions adds the following case: + * + * - a single type label, typestr: nlo = nhi = label2type(typestr) + * + * \param lmp pointer to top-level LAMMPS class instance + * \param mode select labelmap using constants from Atom class */ + + template + void bounds_typelabel(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, + TYPE &nlo, TYPE &nhi, Error *error, LAMMPS *lmp, int mode); + /*! Expand list of arguments when containing fix/compute wildcards * * This function searches the list of arguments in *arg* for strings From c324afeaf1afc243aa36148cfab24a7207a34d99 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 15:50:41 -0400 Subject: [PATCH 104/258] fix/adapt/fep: use bounds_typelabel --- src/FEP/fix_adapt_fep.cpp | 27 ++++++--------------------- src/fix_adapt.cpp | 36 ++++++++---------------------------- 2 files changed, 14 insertions(+), 49 deletions(-) diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index f457a12adf..668a3c2260 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/src/FEP/fix_adapt_fep.cpp @@ -91,20 +91,10 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].which = PAIR; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; - typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error, lmp, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -140,13 +130,8 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].aparam = CHARGE; chgflag = 1; } else error->all(FLERR,"Illegal fix adapt/fep command"); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+2], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ATOM); if (utils::strmatch(arg[iarg+3],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+3]+2); } else error->all(FLERR,"Illegal fix adapt/fep command"); diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index d68c5f368a..d1fa4b3312 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -99,20 +99,10 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].pair = nullptr; adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; - typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp); - if (typestr) - adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->ntypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+4], 1, atom->ntypes, + adapt[nadapt].jlo, adapt[nadapt].jhi, error, lmp, Atom::ATOM); // switch i,j if i > j, if wildcards were not used @@ -136,13 +126,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].bond = nullptr; adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nbondtypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::BOND); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); @@ -154,13 +139,8 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : adapt[nadapt].angle = nullptr; adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].aparam = utils::strdup(arg[iarg+2]); - char *typestr = nullptr; - typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp); - if (typestr) - adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp); - else utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes, - adapt[nadapt].ilo, adapt[nadapt].ihi, error); - delete[] typestr; + utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nangletypes, + adapt[nadapt].ilo, adapt[nadapt].ihi, error, lmp, Atom::ANGLE); if (utils::strmatch(arg[iarg+4],"^v_")) { adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]); From f007be620a1e721875bece17d35679e2b03610c6 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 16:11:36 -0400 Subject: [PATCH 105/258] compute_rdf: direct type label support type label that is the same as the keyword ('cutoff') will break things. if syntax is otherwise 'correct', then will throw a syntax error. perhaps could run through typelabels to check first? --- doc/src/compute_rdf.rst | 22 ++++++++++++---------- src/compute_rdf.cpp | 18 ++++++++++++++---- 2 files changed, 26 insertions(+), 14 deletions(-) diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst index 85e758016e..1330c6f300 100644 --- a/doc/src/compute_rdf.rst +++ b/doc/src/compute_rdf.rst @@ -13,8 +13,8 @@ Syntax * ID, group-ID are documented in :doc:`compute ` command * rdf = style name of this compute command * Nbin = number of RDF bins -* itypeN = central atom type for Nth RDF histogram (see asterisk form below) -* jtypeN = distribution atom type for Nth RDF histogram (see asterisk form below) +* itypeN = central atom type for Nth RDF histogram (integer, type label, or asterisk form) +* jtypeN = distribution atom type for Nth RDF histogram (integer, type label, or asterisk form) * zero or more keyword/value pairs may be appended * keyword = *cutoff* @@ -96,14 +96,16 @@ is computed for :math:`g(r)` between all atom types. If one or more pairs are listed, then a separate histogram is generated for each *itype*,\ *jtype* pair. -The *itypeN* and *jtypeN* settings can be specified in one of two -ways. An explicit numeric value can be used, as in the fourth example -above. Or a wild-card asterisk can be used to specify a range of atom -types. This takes the form "\*" or "\*n" or "m\*" or "m\*n". If -:math:`N` is the number of atom types, then an asterisk with no numeric values -means all types from 1 to :math:`N`. A leading asterisk means all types from 1 -to n (inclusive). A trailing asterisk means all types from m to :math:`N` -(inclusive). A middle asterisk means all types from m to n (inclusive). +The *itypeN* and *jtypeN* settings can be specified in one of three +ways. One or both of the types in the I,J pair can be a +:doc:`type label `. Or an explicit numeric value can be +used, as in the fourth example above. Or a wild-card asterisk can be used +to specify a range of atom types. This takes the form "\*" or "\*n" or +"m\*" or "m\*n". If :math:`N` is the number of atom types, then an asterisk +with no numeric values means all types from 1 to :math:`N`. A leading +asterisk means all types from 1 to n (inclusive). A trailing asterisk +means all types from m to :math:`N` (inclusive). A middle asterisk means +all types from m to n (inclusive). If both *itypeN* and *jtypeN* are single values, as in the fourth example above, this means that a :math:`g(r)` is computed where atoms of type *itypeN* diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index 89f3c91017..d5639bbb34 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -102,10 +102,20 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : } else { iarg = 4; for (int ipair = 0; ipair < npairs; ipair++) { - utils::bounds(FLERR,arg[iarg],1,atom->ntypes,ilo[ipair],ihi[ipair],error); - utils::bounds(FLERR,arg[iarg+1],1,atom->ntypes,jlo[ipair],jhi[ipair],error); - if (ilo[ipair] > ihi[ipair] || jlo[ipair] > jhi[ipair]) - error->all(FLERR,"Illegal compute rdf command"); + utils::bounds_typelabel(FLERR, arg[iarg], 1, atom->ntypes, ilo[ipair], ihi[ipair], error, lmp, Atom::ATOM); + utils::bounds_typelabel(FLERR, arg[iarg+1], 1, atom->ntypes, jlo[ipair], jhi[ipair], error, lmp, Atom::ATOM); + + // switch i,j if i > j, if wildcards were not used + + if ( (ilo[ipair] == ihi[ipair]) && + (jlo[ipair] == jhi[ipair]) && + (ilo[ipair] > jlo[ipair]) ) { + jlo[ipair] = ihi[ipair]; + ilo[ipair] = jhi[ipair]; + ihi[ipair] = ilo[ipair]; + jhi[ipair] = jlo[ipair]; + } + iarg += 2; } } From fc32826cd7cdf509d34e25747c7a0ff1811ba348 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 16:44:24 -0400 Subject: [PATCH 106/258] more uses of bounds_typelabel --- src/atom.cpp | 10 +++------- src/set.cpp | 6 +----- 2 files changed, 4 insertions(+), 12 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index 7edf4760d2..c51be44d1d 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1956,18 +1956,14 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg) if (mass == nullptr) error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style); - char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp); - const std::string str = typestr ? typestr : arg[0]; - delete[] typestr; - int lo, hi; - utils::bounds(file, line, str, 1, ntypes, lo, hi, error); + utils::bounds_typelabel(file, line, arg[0], 1, ntypes, lo, hi, error, lmp, Atom::ATOM); if ((lo < 1) || (hi > ntypes)) - error->all(file, line, "Invalid atom type {} for atom mass", str); + error->all(file, line, "Invalid atom type {} for atom mass", arg[0]); const double value = utils::numeric(FLERR, arg[1], false, lmp); if (value <= 0.0) - error->all(file, line, "Invalid atom mass value {} for type {}", value, str); + error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]); for (int itype = lo; itype <= hi; itype++) { mass[itype] = value; diff --git a/src/set.cpp b/src/set.cpp index 5f06f18a42..1a81cd32ba 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -740,11 +740,7 @@ void Set::selection(int n) else select[i] = 0; } else if (style == TYPE_SELECT) { - if (char *typestr = utils::expand_type(FLERR, id, Atom::ATOM, lmp)) { - delete[] id; - id = typestr; - } - utils::bounds(FLERR,id,1,atom->ntypes,nlo,nhi,error); + utils::bounds_typelabel(FLERR,id,1,atom->ntypes,nlo,nhi,error,lmp,Atom::ATOM); int *type = atom->type; for (int i = 0; i < n; i++) From d1fe92c658dc3c34d84343e7620e6021177949b3 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 17:32:03 -0400 Subject: [PATCH 107/258] charge/regulation: direct type label support --- doc/src/fix_charge_regulation.rst | 11 +++++++---- src/MC/fix_charge_regulation.cpp | 8 ++++---- 2 files changed, 11 insertions(+), 8 deletions(-) diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst index 091eeae417..fe77deb91e 100644 --- a/doc/src/fix_charge_regulation.rst +++ b/doc/src/fix_charge_regulation.rst @@ -13,8 +13,8 @@ Syntax * ID, group-ID are documented in fix command * charge/regulation = style name of this fix command -* cation_type = atom type of free cations -* anion_type = atom type of free anions +* cation_type = atom type of free cations (integer or type label) +* anion_type = atom type of free anions (integer or type label) * zero or more keyword/value pairs may be appended @@ -27,8 +27,8 @@ Syntax *pIp* value = activity (effective concentration) of free cations (in the -log10 representation) *pIm* value = activity (effective concentration) of free anions (in the -log10 representation) *pKs* value = solvent self-dissociation constant (in the -log10 representation) - *acid_type* = atom type of acid groups - *base_type* = atom type of base groups + *acid_type* = atom type of acid groups (integer or type label) + *base_type* = atom type of base groups (integer or type label) *lunit_nm* value = unit length used by LAMMPS (# in the units of nanometers) *temp* value = temperature *tempfixid* value = fix ID of temperature thermostat @@ -51,6 +51,9 @@ Examples fix chareg all charge/regulation 1 2 acid_type 3 base_type 4 pKa 5.0 pKb 6.0 pH 7.0 pIp 3.0 pIm 3.0 nevery 200 nmc 200 seed 123 tempfixid fT fix chareg all charge/regulation 1 2 pIp 3 pIm 3 onlysalt yes 2 -1 seed 123 tag yes temp 1.0 + labelmap atom 1 H+ 2 OH- + fix chareg all charge/regulation H+ OH- pIp 3 pIm 3 onlysalt yes 2 -1 seed 123 tag yes temp 1.0 + Description """"""""""" diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index 4358513095..cd035781c8 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -97,8 +97,8 @@ FixChargeRegulation::FixChargeRegulation(LAMMPS *lmp, int narg, char **arg) : energy_stored = 0; // necessary to specify the free ion types - cation_type = utils::inumeric(FLERR, arg[3], false, lmp); - anion_type = utils::inumeric(FLERR, arg[4], false, lmp); + cation_type = utils::expand_type_int(FLERR, arg[3], Atom::ATOM, lmp); + anion_type = utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); // set defaults and read optional arguments options(narg - 5, &arg[5]); @@ -1398,11 +1398,11 @@ void FixChargeRegulation::options(int narg, char **arg) { iarg += 2; } else if (strcmp(arg[iarg], "acid_type") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command"); - acid_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + acid_type = utils::expand_type_int(FLERR, arg[iarg + 1], Atom::ATOM, lmp); iarg += 2; } else if (strcmp(arg[iarg], "base_type") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command"); - base_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + base_type = utils::expand_type_int(FLERR, arg[iarg + 1], Atom::ATOM, lmp); iarg += 2; } else if (strcmp(arg[iarg], "pH") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command"); From def7c40ece1fd064c9db6d9cd5db1f585c40e781 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 12 May 2024 18:40:48 -0400 Subject: [PATCH 108/258] add citeme --- src/label_map.cpp | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/src/label_map.cpp b/src/label_map.cpp index 67b1ae480d..52bf3f92f2 100644 --- a/src/label_map.cpp +++ b/src/label_map.cpp @@ -14,6 +14,7 @@ #include "label_map.h" #include "atom.h" +#include "citeme.h" #include "comm.h" #include "error.h" #include "force.h" @@ -22,6 +23,19 @@ using namespace LAMMPS_NS; +static const char cite_type_label_framework[] = + "Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419\n\n" + "@Article{Gissinger24,\n" + " author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi," + " Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},\n" + " title = {Type Label Framework for Bonded Force Fields in LAMMPS},\n" + " journal = {J. Phys. Chem. B},\n" + " year = 2024,\n" + " volume = 128,\n" + " number = 13,\n" + " pages = {3282–-3297}\n" + "}\n\n"; + /* ---------------------------------------------------------------------- */ LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nangletypes, @@ -30,6 +44,8 @@ LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nanglety natomtypes(_natomtypes), nbondtypes(_nbondtypes), nangletypes(_nangletypes), ndihedraltypes(_ndihedraltypes), nimpropertypes(_nimpropertypes) { + if (lmp->citeme) lmp->citeme->add(cite_type_label_framework); + lmap2lmap.atom = lmap2lmap.bond = lmap2lmap.angle = lmap2lmap.dihedral = lmap2lmap.improper = nullptr; reset_type_labels(); From 4302d658113059d4222c9d8503c31de0b89aeb3c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 May 2024 20:19:50 -0400 Subject: [PATCH 109/258] fix spelling --- doc/src/pair_uf3.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_uf3.rst b/doc/src/pair_uf3.rst index d89fdb21bf..ce07e2206f 100644 --- a/doc/src/pair_uf3.rst +++ b/doc/src/pair_uf3.rst @@ -75,7 +75,7 @@ As an example, if a LAMMPS simulation contains 2 atom types (elements pair_style uf3 3 pair_coeff * * AB.uf3 A B -The AB.uf3 file should conatin all two-body (A-A, A-B, B-B) and three-body +The AB.uf3 file should contain all two-body (A-A, A-B, B-B) and three-body (A-A-A, A-A-B, A-B-B, B-A-A, B-A-B, B-B-B). If a value of "2" is specified in the :code:`pair_style uf3` command, From 17c099488af08e7b57e32438730b4326cdcaaa2b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 May 2024 20:20:03 -0400 Subject: [PATCH 110/258] remove unused variables --- src/replicate.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/replicate.cpp b/src/replicate.cpp index e07c7d9a26..4773b731bc 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -45,7 +45,7 @@ Replicate::Replicate(LAMMPS *lmp) : Command(lmp) {} void Replicate::command(int narg, char **arg) { - int i,j,m,n; + int i,n; if (domain->box_exist == 0) error->all(FLERR,"Replicate command before simulation box is defined"); From 1f52d1769de6b64901778d1ed9a8fe2999beeae5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 May 2024 20:29:20 -0400 Subject: [PATCH 111/258] update ML-UF3 example --- examples/PACKAGES/uf3/Nb.uf3 | 1 + examples/PACKAGES/uf3/README.md | 4 - examples/PACKAGES/uf3/W_W.uf3 | 7 -- examples/PACKAGES/uf3/W_W_W.uf3 | 89 ------------- examples/PACKAGES/uf3/in.uf3.3b.W | 47 ------- .../PACKAGES/uf3/{in.uf3.2b.W => in.uf3.Nb} | 8 +- .../PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 | 118 ++++++++++++++++++ .../PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 | 118 ++++++++++++++++++ .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 | 117 ----------------- .../PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 | 117 ----------------- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 | 117 ----------------- .../PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 | 117 ----------------- 12 files changed, 241 insertions(+), 619 deletions(-) create mode 120000 examples/PACKAGES/uf3/Nb.uf3 delete mode 100644 examples/PACKAGES/uf3/README.md delete mode 100644 examples/PACKAGES/uf3/W_W.uf3 delete mode 100644 examples/PACKAGES/uf3/W_W_W.uf3 delete mode 100644 examples/PACKAGES/uf3/in.uf3.3b.W rename examples/PACKAGES/uf3/{in.uf3.2b.W => in.uf3.Nb} (88%) create mode 100644 examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 create mode 100644 examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 delete mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 delete mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 delete mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 delete mode 100644 examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 diff --git a/examples/PACKAGES/uf3/Nb.uf3 b/examples/PACKAGES/uf3/Nb.uf3 new file mode 120000 index 0000000000..cb0fdd480d --- /dev/null +++ b/examples/PACKAGES/uf3/Nb.uf3 @@ -0,0 +1 @@ +../../../potentials/Nb.uf3 \ No newline at end of file diff --git a/examples/PACKAGES/uf3/README.md b/examples/PACKAGES/uf3/README.md deleted file mode 100644 index cfbe0b6cc2..0000000000 --- a/examples/PACKAGES/uf3/README.md +++ /dev/null @@ -1,4 +0,0 @@ -This directory contains a variety of tests for the ML-UF3 package. These include: - -in.uf3.3b.W # UF3 2-body and 3-body potential -in.uf3.2b.W # UF3 2-body potential diff --git a/examples/PACKAGES/uf3/W_W.uf3 b/examples/PACKAGES/uf3/W_W.uf3 deleted file mode 100644 index 4197457323..0000000000 --- a/examples/PACKAGES/uf3/W_W.uf3 +++ /dev/null @@ -1,7 +0,0 @@ -#UF3 POT -2B 0 3 uk -5.5 22 -0.001 0.001 0.001 0.001 0.36759999999999998 0.73419999999999996 1.1007999999999998 1.4673999999999998 1.8339999999999999 2.2005999999999997 2.5671999999999997 2.9337999999999997 3.3003999999999998 3.6669999999999998 4.0335999999999999 4.4001999999999999 4.7667999999999999 5.1334 5.5 5.5 5.5 5.5 -18 -85.256465889606673 85.256465889606673 60.118514370108457 39.372994322346095 23.019905746319598 11.095292589050336 2.5770289203919474 -0.21591409154943711 -0.41582603147952274 -0.29361205978352245 -0.23467230507950282 -0.13083777191249607 -0.031024404500506326 -0.059144784016542738 -0.037145211195670137 0 0 0 -# diff --git a/examples/PACKAGES/uf3/W_W_W.uf3 b/examples/PACKAGES/uf3/W_W_W.uf3 deleted file mode 100644 index b0b9fd5542..0000000000 --- a/examples/PACKAGES/uf3/W_W_W.uf3 +++ /dev/null @@ -1,89 +0,0 @@ -#UF3 POT -3B 0 3 uk -7.0 3.5 3.5 19 13 13 -1.5 1.5 1.5 1.5 1.9583333333333333 2.4166666666666665 2.875 3.333333333333333 3.7916666666666665 4.25 4.708333333333333 5.1666666666666661 5.625 6.083333333333333 6.5416666666666661 7 7 7 7 -1.5 1.5 1.5 1.5 1.8333333333333333 2.1666666666666665 2.5 2.833333333333333 3.1666666666666665 3.5 3.5 3.5 3.5 -1.5 1.5 1.5 1.5 1.8333333333333333 2.1666666666666665 2.5 2.833333333333333 3.1666666666666665 3.5 3.5 3.5 3.5 -9 9 15 --1.0025267383014886e-06 1.627666892216261e-10 8.48457178601592e-09 1.0410120456668556e-08 1.1330088302187643e-06 1.4224457260740182e-05 3.749471162873949e-05 3.695233634472074e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -4.922778833696604e-05 -1.0222423928319826e-06 -4.8075020979943344e-05 -3.8518708184701e-05 -9.794643241404816e-06 -5.109554485113297e-07 -4.104591531909916e-10 5.419385825688335e-09 2.3261619203718816e-06 0.0 0.0 0.0 0.0 0.0 0.0 -2.829068261701631e-05 3.3565662462635585e-05 -4.4282774329572976e-05 5.3019338472701156e-05 1.656981200092865e-05 5.764723793849365e-06 8.90212763080714e-06 -1.266718085517006e-06 2.431925564724538e-06 -3.3416793274446366e-07 0.0 0.0 0.0 0.0 0.0 -9.661425891180097e-09 1.1180525909838732e-07 7.372128540386131e-06 9.39083445715028e-06 1.0838653682096786e-05 9.806075321172179e-05 7.23071321840456e-05 0.00011393368280907902 7.532201192649856e-05 1.4915718900782886e-05 0.0 0.0 0.0 0.0 0.0 -4.674109331563019e-07 -5.406616138544008e-09 2.0217516565542138e-08 5.815480232140697e-06 2.377543599749233e-05 4.214830983861595e-05 -7.397778428926203e-05 7.061700585974997e-05 3.398811616466058e-05 3.0440209444922143e-05 0.00013514584901612643 0.0 0.0 0.0 0.0 --2.18344999249825e-05 -0.00011697904895508256 -5.553581955175406e-06 2.658838454117769e-08 1.2146153008512734e-05 1.918298817375017e-05 5.40154814815751e-05 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potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable ny equal ${nrep} -variable nz equal ${nrep} - -boundary p p p - -lattice bcc $a -region box block 0 ${nx} 0 ${ny} 0 ${nz} -create_box 1 box -create_atoms 1 box - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 3 -pair_coeff 1 1 W_W.uf3 -pair_coeff 3b 1 1 1 W_W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} diff --git a/examples/PACKAGES/uf3/in.uf3.2b.W b/examples/PACKAGES/uf3/in.uf3.Nb similarity index 88% rename from examples/PACKAGES/uf3/in.uf3.2b.W rename to examples/PACKAGES/uf3/in.uf3.Nb index bff3529e9c..19b37ccc0b 100644 --- a/examples/PACKAGES/uf3/in.uf3.2b.W +++ b/examples/PACKAGES/uf3/in.uf3.Nb @@ -4,7 +4,7 @@ variable nsteps index 100 variable nrep equal 4 -variable a equal 3.187 +variable a equal 3.3005 units metal # generate the box and atom positions using a BCC lattice @@ -20,12 +20,12 @@ region box block 0 ${nx} 0 ${ny} 0 ${nz} create_box 1 box create_atoms 1 box -mass 1 183.84 +mass 1 92.906 # # ============= set pair style -pair_style uf3 2 -pair_coeff 1 1 W_W.uf3 +pair_style uf3 3 +pair_coeff * * Nb.uf3 Nb # # ============= Setup output diff --git a/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 new file mode 100644 index 0000000000..0c9c0bffa2 --- /dev/null +++ b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.1 @@ -0,0 +1,118 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.3005 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.3005 +Lattice spacing in x,y,z = 3.3005 3.3005 3.3005 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.202 13.202 13.202) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.202 13.202 13.202) + create_atoms CPU = 0.000 seconds + +mass 1 92.906 + +# # ============= set pair style + +pair_style uf3 3 +pair_coeff * * Nb.uf3 Nb +Reading potential file Nb.uf3 with DATE: 2024-04-02 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.4256832 0 -4.3872081 90756.437 + 10 294.36659 -4.4249607 0 -4.3872081 91006.427 + 20 277.9021 -4.422849 0 -4.387208 91716.126 + 30 251.88303 -4.4195119 0 -4.3872078 92789.12 + 40 218.42803 -4.4152211 0 -4.3872076 94118.45 + 50 180.40641 -4.4103445 0 -4.3872073 95579.009 + 60 141.2326 -4.4053202 0 -4.3872071 97031.816 + 70 104.54429 -4.4006146 0 -4.3872068 98332.882 + 80 73.787889 -4.3966699 0 -4.3872066 99351.332 + 90 51.759956 -4.3938446 0 -4.3872064 99992.934 + 100 40.209821 -4.3923633 0 -4.3872064 100211.98 +Loop time of 0.385575 on 1 procs for 100 steps with 128 atoms + +Performance: 11.204 ns/day, 2.142 hours/ns, 259.353 timesteps/s, 33.197 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.38403 | 0.38403 | 0.38403 | 0.0 | 99.60 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00090609 | 0.00090609 | 0.00090609 | 0.0 | 0.23 +Output | 0.00017626 | 0.00017626 | 0.00017626 | 0.0 | 0.05 +Modify | 0.00018204 | 0.00018204 | 0.00018204 | 0.0 | 0.05 +Other | | 0.0002795 | | | 0.07 + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1601 ave 1601 max 1601 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 21504 ave 21504 max 21504 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21504 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 new file mode 100644 index 0000000000..cd46d8da14 --- /dev/null +++ b/examples/PACKAGES/uf3/log.13May24.Nb.uf3.g++.4 @@ -0,0 +1,118 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Demonstrate UF3 W potential + +# # ============= Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.3005 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.3005 +Lattice spacing in x,y,z = 3.3005 3.3005 3.3005 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (13.202 13.202 13.202) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + using lattice units in orthogonal box = (0 0 0) to (13.202 13.202 13.202) + create_atoms CPU = 0.001 seconds + +mass 1 92.906 + +# # ============= set pair style + +pair_style uf3 3 +pair_coeff * * Nb.uf3 Nb +Reading potential file Nb.uf3 with DATE: 2024-04-02 + + +# # ============= Setup output + +thermo 10 +thermo_modify norm yes + +# # ============= Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# # ============= Run MD + +velocity all create 300.0 2367804 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9 + ghost atom cutoff = 9 + binsize = 4.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair uf3, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.351 | 3.351 | 3.351 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4.4256832 0 -4.3872081 90756.437 + 10 294.36659 -4.4249607 0 -4.3872081 91006.427 + 20 277.9021 -4.422849 0 -4.387208 91716.126 + 30 251.88303 -4.4195119 0 -4.3872078 92789.12 + 40 218.42803 -4.4152211 0 -4.3872076 94118.45 + 50 180.40641 -4.4103445 0 -4.3872073 95579.009 + 60 141.2326 -4.4053202 0 -4.3872071 97031.816 + 70 104.54429 -4.4006146 0 -4.3872068 98332.882 + 80 73.787889 -4.3966699 0 -4.3872066 99351.332 + 90 51.759956 -4.3938446 0 -4.3872064 99992.934 + 100 40.209821 -4.3923633 0 -4.3872064 100211.98 +Loop time of 0.11881 on 4 procs for 100 steps with 128 atoms + +Performance: 36.361 ns/day, 0.660 hours/ns, 841.679 timesteps/s, 107.735 katom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10673 | 0.10875 | 0.11236 | 0.7 | 91.53 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0057324 | 0.0093477 | 0.011375 | 2.4 | 7.87 +Output | 0.00016629 | 0.00018236 | 0.00022483 | 0.0 | 0.15 +Modify | 9.4948e-05 | 0.00010621 | 0.00012066 | 0.0 | 0.09 +Other | | 0.0004263 | | | 0.36 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1049 ave 1049 max 1049 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 5376 ave 5376 max 5376 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21504 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 deleted file mode 100644 index 743e1a1e97..0000000000 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.1 +++ /dev/null @@ -1,117 +0,0 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) - using 1 OpenMP thread(s) per MPI task -# Demonstrate UF3 W potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.187 -Lattice spacing in x,y,z = 3.187 3.187 3.187 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) - create_atoms CPU = 0.000 seconds - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 2 -pair_coeff 1 1 W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair uf3, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.113 | 3.113 | 3.113 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -4.9097145 0 -4.8712394 -398022.13 - 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 - 20 289.88359 -4.908417 0 -4.8712393 -397922.72 - 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 - 40 261.57286 -4.904786 0 -4.8712392 -397731.28 - 50 242.14207 -4.902294 0 -4.8712392 -397640.01 - 60 220.31079 -4.899494 0 -4.8712391 -397572.33 - 70 197.03391 -4.8965087 0 -4.871239 -397551.93 - 80 173.31044 -4.893466 0 -4.8712389 -397601.62 - 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 - 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0333361 on 1 procs for 100 steps with 128 atoms - -Performance: 129.589 ns/day, 0.185 hours/ns, 2999.749 timesteps/s, 383.968 katom-step/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.032205 | 0.032205 | 0.032205 | 0.0 | 96.61 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00067389 | 0.00067389 | 0.00067389 | 0.0 | 2.02 -Output | 9.6021e-05 | 9.6021e-05 | 9.6021e-05 | 0.0 | 0.29 -Modify | 0.00019596 | 0.00019596 | 0.00019596 | 0.0 | 0.59 -Other | | 0.0001652 | | | 0.50 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1113 ave 1113 max 1113 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 8192 ave 8192 max 8192 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8192 -Ave neighs/atom = 64 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 deleted file mode 100644 index 3814e71f4e..0000000000 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.2b.g++.4 +++ /dev/null @@ -1,117 +0,0 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) - using 1 OpenMP thread(s) per MPI task -# Demonstrate UF3 W potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.187 -Lattice spacing in x,y,z = 3.187 3.187 3.187 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) - create_atoms CPU = 0.000 seconds - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 2 -pair_coeff 1 1 W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair uf3, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -4.9097145 0 -4.8712394 -398022.13 - 10 297.43433 -4.9093854 0 -4.8712394 -397994.78 - 20 289.88359 -4.908417 0 -4.8712393 -397922.72 - 30 277.73497 -4.9068589 0 -4.8712393 -397829.84 - 40 261.57286 -4.904786 0 -4.8712392 -397731.28 - 50 242.14207 -4.902294 0 -4.8712392 -397640.01 - 60 220.31079 -4.899494 0 -4.8712391 -397572.33 - 70 197.03391 -4.8965087 0 -4.871239 -397551.93 - 80 173.31044 -4.893466 0 -4.8712389 -397601.62 - 90 150.12364 -4.8904922 0 -4.8712388 -397739.2 - 100 128.38807 -4.8877046 0 -4.8712388 -397980.01 -Loop time of 0.0147453 on 4 procs for 100 steps with 128 atoms - -Performance: 292.975 ns/day, 0.082 hours/ns, 6781.825 timesteps/s, 868.074 katom-step/s -96.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0086489 | 0.010103 | 0.0115 | 1.4 | 68.52 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0027662 | 0.0041052 | 0.0055079 | 2.1 | 27.84 -Output | 0.00012555 | 0.0001367 | 0.00015958 | 0.0 | 0.93 -Modify | 6.4367e-05 | 7.9187e-05 | 9.3374e-05 | 0.0 | 0.54 -Other | | 0.000321 | | | 2.18 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 697 ave 697 max 697 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 2048 ave 2048 max 2048 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8192 -Ave neighs/atom = 64 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 deleted file mode 100644 index 014ef3df49..0000000000 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.1 +++ /dev/null @@ -1,117 +0,0 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) - using 1 OpenMP thread(s) per MPI task -# Demonstrate UF3 W potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.187 -Lattice spacing in x,y,z = 3.187 3.187 3.187 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) - create_atoms CPU = 0.000 seconds - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 3 -pair_coeff 1 1 W_W.uf3 -pair_coeff 3b 1 1 1 W_W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair uf3, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.214 | 3.214 | 3.214 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -4.3916353 0 -4.3531602 -21224 - 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 - 20 272.60651 -4.3881219 0 -4.35316 -21038.525 - 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 - 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 - 50 159.06853 -4.3735596 0 -4.353159 -19996.634 - 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 - 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 - 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 - 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 - 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.48771 on 1 procs for 100 steps with 128 atoms - -Performance: 8.858 ns/day, 2.709 hours/ns, 205.040 timesteps/s, 26.245 katom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 99.70 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00078 | 0.00078 | 0.00078 | 0.0 | 0.16 -Output | 0.0001819 | 0.0001819 | 0.0001819 | 0.0 | 0.04 -Modify | 0.00020794 | 0.00020794 | 0.00020794 | 0.0 | 0.04 -Other | | 0.0002902 | | | 0.06 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1113 ave 1113 max 1113 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 8192 ave 8192 max 8192 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8192 -Ave neighs/atom = 64 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 b/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 deleted file mode 100644 index 3dfbf8e5d7..0000000000 --- a/examples/PACKAGES/uf3/log.27Mar24.uf3.3b.g++.4 +++ /dev/null @@ -1,117 +0,0 @@ -LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-337-g6bdf981942-modified) - using 1 OpenMP thread(s) per MPI task -# Demonstrate UF3 W potential - -# # ============= Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.187 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.187 -Lattice spacing in x,y,z = 3.187 3.187 3.187 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.748 12.748 12.748) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 128 atoms - using lattice units in orthogonal box = (0 0 0) to (12.748 12.748 12.748) - create_atoms CPU = 0.000 seconds - -mass 1 183.84 - -# # ============= set pair style - -pair_style uf3 3 -pair_coeff 1 1 W_W.uf3 -pair_coeff 3b 1 1 1 W_W_W.uf3 - - -# # ============= Setup output - -thermo 10 -thermo_modify norm yes - -# # ============= Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# # ============= Run MD - -velocity all create 300.0 2367804 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair uf3, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 300 -4.3916353 0 -4.3531602 -21224 - 10 292.96093 -4.3907325 0 -4.3531602 -21177.095 - 20 272.60651 -4.3881219 0 -4.35316 -21038.525 - 30 241.12074 -4.3840835 0 -4.3531597 -20793.964 - 40 201.8718 -4.3790495 0 -4.3531594 -20444.219 - 50 159.06853 -4.3735596 0 -4.353159 -19996.634 - 60 117.24817 -4.3681958 0 -4.3531587 -19470.011 - 70 80.716097 -4.3635102 0 -4.3531584 -18905.505 - 80 53.030322 -4.3599593 0 -4.3531582 -18362.596 - 90 36.611518 -4.3578535 0 -4.3531581 -17898.612 - 100 32.512413 -4.3573279 0 -4.3531581 -17551.048 -Loop time of 0.2463 on 4 procs for 100 steps with 128 atoms - -Performance: 17.540 ns/day, 1.368 hours/ns, 406.010 timesteps/s, 51.969 katom-step/s -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.12087 | 0.18077 | 0.24119 | 13.8 | 73.39 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0041617 | 0.064599 | 0.12453 | 23.1 | 26.23 -Output | 0.00029596 | 0.00031702 | 0.00036352 | 0.0 | 0.13 -Modify | 0.00012969 | 0.00013491 | 0.00014544 | 0.0 | 0.05 -Other | | 0.00048 | | | 0.19 - -Nlocal: 32 ave 32 max 32 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 697 ave 697 max 697 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 2048 ave 2048 max 2048 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 8192 -Ave neighs/atom = 64 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 From 59ce8c966c75f28d499ada57cd4af4a65f83a6cd Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 15:24:36 +0100 Subject: [PATCH 112/258] Corrected energy for capped force potential --- src/CG-DNA/bond_oxdna_fene.cpp | 35 +++++++++++++++++++++++++--------- 1 file changed, 26 insertions(+), 9 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 39444a738a..7f505817f7 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -167,6 +167,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_bond = force->newton_bond; + const double rlogarg_min = 0.1; ebond = 0.0; ev_init(eflag, vflag); @@ -219,14 +220,34 @@ void BondOxdnaFene::compute(int eflag, int vflag) Deltasq = Delta[type] * Delta[type]; rlogarg = 1.0 - rr0sq / Deltasq; - // if r -> Delta, then rlogarg < 0.0 which is an error - // issue a warning and reset rlogarg = epsilon - // if r > 2*Delta something serious is wrong, abort + // energy + if (eflag) { + ebond = -0.5 * k[type] * log(rlogarg); + } - if (rlogarg < 0.1) { + if (rlogarg < rlogarg_min) { + // if r-r0 -> Delta, then rlogarg < 0.0 which is an error + // issue warning and reset rlogarg = rlogarg_min to cap force to + // F_max = F(r_max) = F(r_min) = F(r_0 +/- Delta*sqrt(1-rlogarg_min)) error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[a], atom->tag[b], r); - rlogarg = 0.1; + rlogarg = rlogarg_min; + + // energy of capped force potential if r > r_max and r < r_min + if (eflag) { + // if overstretched E(r) = E(r_max) + F_max * (r-r_max) + if (r > r0[type]) { + ebond = -0.5 * k[type] * log(rlogarg) + + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + (r - r0[type] - Delta[type] * sqrt(1.0-rlogarg)); + } + // if overcompressed E(r) = E(r_min) + F_max * (r_min - r) + if (r < r0[type]) { + ebond = -0.5 * k[type] * log(rlogarg) + + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + (r0[type] - Delta[type] * sqrt(1.0-rlogarg) - r); + } + } } fbond = -k[type] * rr0 / rlogarg / Deltasq / r; @@ -234,10 +255,6 @@ void BondOxdnaFene::compute(int eflag, int vflag) delf[1] = delr[1] * fbond; delf[2] = delr[2] * fbond; - // energy - - if (eflag) { ebond = -0.5 * k[type] * log(rlogarg); } - // apply force and torque to each of 2 atoms if (newton_bond || a < nlocal) { From 0e9c3fb768baf0fa24dd40f98f078da66c7dca5c Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 15:26:58 +0100 Subject: [PATCH 113/258] Updated test script --- examples/PACKAGES/cgdna/examples/test.sh | 110 +++++++++++------------ 1 file changed, 55 insertions(+), 55 deletions(-) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 152047b94b..61c6855436 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -1,6 +1,6 @@ #! /bin/bash -DATE='14Dec21' +DATE='15May24' TOL=1e-8 LMPDIR=/Users/ohenrich/Work/code/lammps @@ -26,28 +26,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex1 . cp ../data.duplex1 . - mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -61,28 +61,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex2 . cp ../data.duplex2 . - mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -96,28 +96,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex1 . cp ../data.duplex1 . - mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex1 > /dev/null mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -131,28 +131,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex2 . cp ../data.duplex2 . - mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -166,28 +166,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex3 . cp ../data.duplex3 . - mpirun -np 1 ./lmp_mpi < in.duplex3 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex3 > /dev/null mv log.lammps log.$DATE.duplex3.g++.1 grep etot log.$DATE.duplex3.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex3 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex3 > /dev/null mv log.lammps log.$DATE.duplex3.g++.4 grep etot log.$DATE.duplex3.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -203,52 +203,52 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../data.duplex4.4type . cp ../data.duplex4.8type . - mpirun -np 1 ./lmp_mpi < in.duplex4.4type > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex4.4type > /dev/null mv log.lammps log.$DATE.duplex4.4type.g++.1 grep etot log.$DATE.duplex4.4type.g++.1 > e_test.4type.1.dat grep etot ../log*4type*1 > e_old.4type.1.dat - ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat + ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task 4 types passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task 4 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task 4 types FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex4.4type > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex4.4type > /dev/null mv log.lammps log.$DATE.duplex4.4type.g++.4 grep etot log.$DATE.duplex4.4type.g++.4 > e_test.4type.4.dat grep etot ../log*4type*4 > e_old.4type.4.dat - ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat + ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks 4 types passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks 4 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks 4 types FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 1 ./lmp_mpi < in.duplex4.8type > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex4.8type > /dev/null mv log.lammps log.$DATE.duplex4.8type.g++.1 grep etot log.$DATE.duplex4.8type.g++.1 > e_test.8type.1.dat grep etot ../log*8type*1 > e_old.8type.1.dat - ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat + ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task 8 types passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task 8 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task 8 types FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex4.8type > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex4.8type > /dev/null mv log.lammps log.$DATE.duplex4.8type.g++.4 grep etot log.$DATE.duplex4.8type.g++.4 > e_test.8type.4.dat grep etot ../log*8type*4 > e_old.8type.4.dat - ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat + ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks 8 types passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks 8 types unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks 8 types FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -262,28 +262,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.dsring . cp ../data.dsring . - mpirun -np 1 ./lmp_mpi < in.dsring > /dev/null + mpirun -np 1 ./lmp_mpi -in in.dsring > /dev/null mv log.lammps log.$DATE.dsring.g++.1 grep etot log.$DATE.dsring.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.dsring > /dev/null + mpirun -np 4 ./lmp_mpi -in in.dsring > /dev/null mv log.lammps log.$DATE.dsring.g++.4 grep etot log.$DATE.dsring.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### @@ -297,28 +297,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then cp ../in.duplex2 . cp ../data.duplex2 . - mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat + ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log + echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log fi - mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null + mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat + ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log + echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log fi ###################################################### From a7fe12cd7b0bb79216a939023a72a36ee1a0dfc6 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 16:07:59 +0100 Subject: [PATCH 114/258] Reformatting --- examples/PACKAGES/cgdna/examples/test.sh | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 61c6855436..d7c0fe825d 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -18,7 +18,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then make -j8 mpi | tee -a $EXDIR/test.log ###################################################### - echo '# Running oxDNA duplex1 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA duplex1 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA/duplex1 mkdir test cd test @@ -53,7 +53,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA duplex2 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA duplex2 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA/duplex2 mkdir test cd test @@ -88,7 +88,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 duplex1 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 duplex1 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex1 mkdir test cd test @@ -123,7 +123,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 duplex2 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 duplex2 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex2 mkdir test cd test @@ -158,7 +158,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 duplex3 test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 duplex3 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex3 mkdir test cd test @@ -193,7 +193,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 unique_bp test' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 unique_bp test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/unique_bp mkdir test cd test @@ -254,7 +254,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxDNA2 dsring test' | tee -a $EXDIR/test.log + printf'\n# Running oxDNA2 dsring test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/dsring mkdir test cd test @@ -289,7 +289,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - echo '# Running oxRNA2 duplex2 test' | tee -a $EXDIR/test.log + printf '\n# Running oxRNA2 duplex2 test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxRNA2/duplex2 mkdir test cd test From 17e0e785ab610723860940ad350c48e19aa71f07 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 16:45:52 +0100 Subject: [PATCH 115/258] Corrected typo --- examples/PACKAGES/cgdna/examples/test.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index d7c0fe825d..053d957da7 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -254,7 +254,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ###################################################### ###################################################### - printf'\n# Running oxDNA2 dsring test\n' | tee -a $EXDIR/test.log + printf '\n# Running oxDNA2 dsring test\n' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/dsring mkdir test cd test From c0daa9550a30dbdaa7a50ab8a6545cad851e06f0 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 16:47:44 +0100 Subject: [PATCH 116/258] Reformatting --- examples/PACKAGES/cgdna/examples/test.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 053d957da7..0cdc4d8d19 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -322,6 +322,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then fi ###################################################### + echo echo '# Done' | tee -a $EXDIR/test.log elif [ $# -eq 1 ] && [ $1 = clean ]; then From 5d98c073a48f23ca07acc26c9d8fc75fbbcde300 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 21:25:08 +0100 Subject: [PATCH 117/258] Capped force debugging completed --- src/CG-DNA/bond_oxdna_fene.cpp | 34 ++++++++++++++++++++-------------- 1 file changed, 20 insertions(+), 14 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 7f505817f7..ef5de43a2c 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -167,7 +167,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_bond = force->newton_bond; - const double rlogarg_min = 0.1; + const double rlogarg_min = 0.7; ebond = 0.0; ev_init(eflag, vflag); @@ -225,29 +225,35 @@ void BondOxdnaFene::compute(int eflag, int vflag) ebond = -0.5 * k[type] * log(rlogarg); } + // switching to capped force for r-r0 -> Delta, i.e. + // r > r_max = r0 + Delta*sqrt(1-rlogarg) OR + // r < r_min = r0 - Delta*sqrt(1-rlogarg) if (rlogarg < rlogarg_min) { - // if r-r0 -> Delta, then rlogarg < 0.0 which is an error - // issue warning and reset rlogarg = rlogarg_min to cap force to - // F_max = F(r_max) = F(r_min) = F(r_0 +/- Delta*sqrt(1-rlogarg_min)) + + // issue warning, reset rlogarg and rr0 to cap force to error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[a], atom->tag[b], r); rlogarg = rlogarg_min; - // energy of capped force potential if r > r_max and r < r_min - if (eflag) { - // if overstretched E(r) = E(r_max) + F_max * (r-r_max) - if (r > r0[type]) { - ebond = -0.5 * k[type] * log(rlogarg) + - k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + // if overstretched F(r)=F(r_max)=F_max, E(r)=E(r_max)+F_max*(r-r_max) + if (r > r0[type]) { + rr0 = Delta[type]*sqrt(1.0-rlogarg); + // energy + if (eflag) { + ebond = -0.5 * k[type] * log(rlogarg) + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * (r - r0[type] - Delta[type] * sqrt(1.0-rlogarg)); } - // if overcompressed E(r) = E(r_min) + F_max * (r_min - r) - if (r < r0[type]) { - ebond = -0.5 * k[type] * log(rlogarg) + - k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * + } + // if overcompressed F(r)=F(r_min)=F_max, E(r)=E(r_min)+F_max*(r-r_min) + else if (r < r0[type]) { + rr0 = -Delta[type]*sqrt(1.0-rlogarg); + // energy + if (eflag) { + ebond = -0.5 * k[type] * log(rlogarg) + k[type] * sqrt(1.0-rlogarg) / rlogarg / Delta[type] * (r0[type] - Delta[type] * sqrt(1.0-rlogarg) - r); } } + } fbond = -k[type] * rr0 / rlogarg / Deltasq / r; From b31071e18fa0b1d7f65bcdddc2fb94991be25487 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 22:03:56 +0100 Subject: [PATCH 118/258] Removed exit status bug --- examples/PACKAGES/cgdna/examples/test.sh | 36 ++++++++++++------------ 1 file changed, 18 insertions(+), 18 deletions(-) diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 0cdc4d8d19..2d03dd522b 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -30,7 +30,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -42,7 +42,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -65,7 +65,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -77,7 +77,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -100,7 +100,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex1.g++.1 grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -112,7 +112,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex1.g++.4 grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -135,7 +135,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -147,7 +147,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -170,7 +170,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex3.g++.1 grep etot log.$DATE.duplex3.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -182,7 +182,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex3.g++.4 grep etot log.$DATE.duplex3.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -207,7 +207,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex4.4type.g++.1 grep etot log.$DATE.duplex4.4type.g++.1 > e_test.4type.1.dat grep etot ../log*4type*1 > e_old.4type.1.dat - ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task 4 types passed" | tee -a $EXDIR/test.log @@ -219,7 +219,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex4.4type.g++.4 grep etot log.$DATE.duplex4.4type.g++.4 > e_test.4type.4.dat grep etot ../log*4type*4 > e_old.4type.4.dat - ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks 4 types passed" | tee -a $EXDIR/test.log @@ -231,7 +231,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex4.8type.g++.1 grep etot log.$DATE.duplex4.8type.g++.1 > e_test.8type.1.dat grep etot ../log*8type*1 > e_old.8type.1.dat - ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task 8 types passed" | tee -a $EXDIR/test.log @@ -243,7 +243,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex4.8type.g++.4 grep etot log.$DATE.duplex4.8type.g++.4 > e_test.8type.4.dat grep etot ../log*8type*4 > e_old.8type.4.dat - ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks 8 types passed" | tee -a $EXDIR/test.log @@ -266,7 +266,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.dsring.g++.1 grep etot log.$DATE.dsring.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -278,7 +278,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.dsring.g++.4 grep etot log.$DATE.dsring.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log @@ -301,7 +301,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.1 grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot ../log*1 > e_old.1.dat - ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log @@ -313,7 +313,7 @@ if [ $# -eq 1 ] && [ $1 = run ]; then mv log.lammps log.$DATE.duplex2.g++.4 grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot ../log*4 > e_old.4.dat - ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log + ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log From 5f6f6ba0d695da5f6794e6fb19dc37d1934fe79e Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 22:19:31 +0100 Subject: [PATCH 119/258] Reset rlogarg to original value --- src/CG-DNA/bond_oxdna_fene.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index ef5de43a2c..5509de786d 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -167,7 +167,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_bond = force->newton_bond; - const double rlogarg_min = 0.7; + const double rlogarg_min = 0.1; ebond = 0.0; ev_init(eflag, vflag); @@ -229,7 +229,6 @@ void BondOxdnaFene::compute(int eflag, int vflag) // r > r_max = r0 + Delta*sqrt(1-rlogarg) OR // r < r_min = r0 - Delta*sqrt(1-rlogarg) if (rlogarg < rlogarg_min) { - // issue warning, reset rlogarg and rr0 to cap force to error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[a], atom->tag[b], r); @@ -253,7 +252,6 @@ void BondOxdnaFene::compute(int eflag, int vflag) (r0[type] - Delta[type] * sqrt(1.0-rlogarg) - r); } } - } fbond = -k[type] * rr0 / rlogarg / Deltasq / r; From 83cfa0bfdda6660b1af247b9f94bf33eb428876b Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 15 May 2024 22:50:37 +0100 Subject: [PATCH 120/258] Set rlogarg to intermediate value, force capped at 35 LJU --- src/CG-DNA/bond_oxdna_fene.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 5509de786d..7a60ae3555 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -167,7 +167,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_bond = force->newton_bond; - const double rlogarg_min = 0.1; + const double rlogarg_min = 0.2; ebond = 0.0; ev_init(eflag, vflag); @@ -225,11 +225,11 @@ void BondOxdnaFene::compute(int eflag, int vflag) ebond = -0.5 * k[type] * log(rlogarg); } - // switching to capped force for r-r0 -> Delta, i.e. + // switching to capped force for r-r0 -> Delta at // r > r_max = r0 + Delta*sqrt(1-rlogarg) OR // r < r_min = r0 - Delta*sqrt(1-rlogarg) if (rlogarg < rlogarg_min) { - // issue warning, reset rlogarg and rr0 to cap force to + // issue warning, reset rlogarg and rr0 to cap force error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[a], atom->tag[b], r); rlogarg = rlogarg_min; @@ -243,7 +243,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) (r - r0[type] - Delta[type] * sqrt(1.0-rlogarg)); } } - // if overcompressed F(r)=F(r_min)=F_max, E(r)=E(r_min)+F_max*(r-r_min) + // if overcompressed F(r)=F(r_min)=F_max, E(r)=E(r_min)+F_max*(r_min-r) else if (r < r0[type]) { rr0 = -Delta[type]*sqrt(1.0-rlogarg); // energy From 00cb38e82381a9d90a242d51217e0add9961cca7 Mon Sep 17 00:00:00 2001 From: Kierran Falloon Date: Mon, 20 May 2024 15:08:06 +0100 Subject: [PATCH 121/258] real unit and potential file examples (#16) --- .../{ => lj_units}/oxDNA/duplex1/data.duplex1 | 0 .../{ => lj_units}/oxDNA/duplex1/in.duplex1 | 0 .../oxDNA/duplex1/log.2Jul21.duplex1.g++.1 | 0 .../oxDNA/duplex1/log.2Jul21.duplex1.g++.4 | 0 .../{ => lj_units}/oxDNA/duplex2/data.duplex2 | 0 .../{ => lj_units}/oxDNA/duplex2/in.duplex2 | 0 .../oxDNA/duplex2/log.2Jul21.duplex2.g++.1 | 0 .../oxDNA/duplex2/log.2Jul21.duplex2.g++.4 | 0 .../oxDNA/potential_file}/data.duplex1 | 0 .../lj_units/oxDNA/potential_file/in.duplex1 | 70 + .../potential_file/log.19May24.duplex1.g++.1 | 1113 ++++++++++++++++ .../potential_file/log.19May24.duplex1.g++.4 | 1113 ++++++++++++++++ .../{ => lj_units}/oxDNA2/dsring/data.dsring | 0 .../{ => lj_units}/oxDNA2/dsring/in.dsring | 0 .../oxDNA2/dsring/log.2Jul21.dsring.g++.1 | 0 .../oxDNA2/dsring/log.2Jul21.dsring.g++.4 | 0 .../lj_units/oxDNA2/duplex1/data.duplex1 | 68 + .../{ => lj_units}/oxDNA2/duplex1/in.duplex1 | 0 .../oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 | 0 .../oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 | 0 .../oxDNA2/duplex2/data.duplex2 | 0 .../{ => lj_units}/oxDNA2/duplex2/in.duplex2 | 0 .../oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 | 0 .../oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 | 0 .../oxDNA2/duplex3/data.duplex3 | 0 .../{ => lj_units}/oxDNA2/duplex3/in.duplex3 | 0 .../oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 | 0 .../oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 | 0 .../oxDNA2/potential_file/data.duplex1 | 68 + .../lj_units/oxDNA2/potential_file/in.duplex1 | 72 ++ .../potential_file/log.19May24.duplex1.g++.1 | 1120 ++++++++++++++++ .../potential_file/log.19May24.duplex1.g++.4 | 1120 ++++++++++++++++ .../oxDNA2/unique_bp/data.duplex4.4type | 0 .../oxDNA2/unique_bp/data.duplex4.8type | 0 .../oxDNA2/unique_bp/generate_unique.py | 0 .../oxDNA2/unique_bp/in.duplex4.4type | 0 .../oxDNA2/unique_bp/in.duplex4.8type | 0 .../unique_bp/log.2Jul21.duplex4.4type.g++.1 | 0 .../unique_bp/log.2Jul21.duplex4.4type.g++.4 | 0 .../unique_bp/log.2Jul21.duplex4.8type.g++.1 | 0 .../unique_bp/log.2Jul21.duplex4.8type.g++.4 | 0 .../oxRNA2/duplex2/data.duplex2 | 0 .../{ => lj_units}/oxRNA2/duplex2/in.duplex2 | 0 .../oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 | 0 .../oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 | 0 .../oxRNA2/potential_file/data.duplex2 | 91 ++ .../lj_units/oxRNA2/potential_file/in.duplex2 | 73 ++ .../potential_file/log.19May24.duplex2.g++.1 | 1121 +++++++++++++++++ .../potential_file/log.19May24.duplex2.g++.4 | 1121 +++++++++++++++++ .../cgdna/examples/{ => lj_units}/test.sh | 0 .../real_units/oxDNA/duplex1/data.duplex1 | 68 + .../real_units/oxDNA/duplex1/in.duplex1 | 71 ++ .../oxDNA/duplex1/log.19May24.duplex1.g++.1 | 1105 ++++++++++++++++ .../oxDNA/duplex1/log.19May24.duplex1.g++.4 | 1105 ++++++++++++++++ .../real_units/oxDNA/duplex2/data.duplex2 | 91 ++ .../real_units/oxDNA/duplex2/in.duplex2 | 71 ++ .../oxDNA/duplex2/log.19May24.duplex1.g++.1 | 1105 ++++++++++++++++ .../oxDNA/duplex2/log.19May24.duplex1.g++.4 | 1105 ++++++++++++++++ .../oxDNA/potential_file/data.duplex1 | 68 + .../oxDNA/potential_file/in.duplex1 | 71 ++ .../potential_file/log.19May24.duplex1.g++.1 | 1113 ++++++++++++++++ .../potential_file/log.19May24.duplex1.g++.4 | 1113 ++++++++++++++++ .../real_units/oxDNA2/dsring/data.dsring | 622 +++++++++ .../real_units/oxDNA2/dsring/in.dsring | 73 ++ .../oxDNA2/dsring/log.19May24.dsring.g++.1 | 211 ++++ .../oxDNA2/dsring/log.19May24.dsring.g++.4 | 211 ++++ .../real_units/oxDNA2/duplex1/data.duplex1 | 68 + .../real_units/oxDNA2/duplex1/in.duplex1 | 73 ++ .../oxDNA2/duplex1/log.19May24.duplex1.g++.1 | 1111 ++++++++++++++++ .../oxDNA2/duplex1/log.19May24.duplex1.g++.4 | 1111 ++++++++++++++++ .../real_units/oxDNA2/duplex2/data.duplex2 | 91 ++ .../real_units/oxDNA2/duplex2/in.duplex2 | 73 ++ .../oxDNA2/duplex2/log.19May24.duplex2.g++.1 | 1111 ++++++++++++++++ .../oxDNA2/duplex2/log.19May24.duplex2.g++.4 | 1111 ++++++++++++++++ .../real_units/oxDNA2/duplex3/data.duplex3 | 68 + .../real_units/oxDNA2/duplex3/in.duplex3 | 73 ++ .../oxDNA2/duplex3/log.19May24.duplex3.g++.1 | 1111 ++++++++++++++++ .../oxDNA2/duplex3/log.19May24.duplex3.g++.4 | 1111 ++++++++++++++++ .../oxDNA2/potential_file/data.duplex1 | 68 + .../oxDNA2/potential_file/in.duplex1 | 74 ++ .../potential_file/log.19May24.duplex1.g++.1 | 1118 ++++++++++++++++ .../potential_file/log.19May24.duplex1.g++.4 | 1118 ++++++++++++++++ .../oxDNA2/unique_bp/data.duplex4.4type | 132 ++ .../oxDNA2/unique_bp/data.duplex4.8type | 136 ++ .../oxDNA2/unique_bp/generate_unique.py | 828 ++++++++++++ .../oxDNA2/unique_bp/in.duplex4.4type | 87 ++ .../oxDNA2/unique_bp/in.duplex4.8type | 87 ++ .../unique_bp/log.19May24.duplex4.4type.g++.1 | 1111 ++++++++++++++++ .../unique_bp/log.19May24.duplex4.4type.g++.4 | 1111 ++++++++++++++++ .../unique_bp/log.19May24.duplex4.8type.g++.1 | 1111 ++++++++++++++++ .../unique_bp/log.19May24.duplex4.8type.g++.4 | 1111 ++++++++++++++++ .../real_units/oxRNA2/duplex2/data.duplex2 | 91 ++ .../real_units/oxRNA2/duplex2/in.duplex2 | 74 ++ .../oxRNA2/duplex2/log.19May24.duplex2.g++.1 | 1111 ++++++++++++++++ .../oxRNA2/duplex2/log.19May24.duplex2.g++.4 | 1111 ++++++++++++++++ .../oxRNA2/potential_file/data.duplex2 | 91 ++ .../oxRNA2/potential_file/in.duplex2 | 74 ++ .../potential_file/log.19May24.duplex2.g++.1 | 1121 +++++++++++++++++ .../potential_file/log.19May24.duplex2.g++.4 | 1121 +++++++++++++++++ 99 files changed, 35351 insertions(+) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex1/data.duplex1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex1/in.duplex1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex2/data.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex2/in.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{oxDNA2/duplex1 => lj_units/oxDNA/potential_file}/data.duplex1 (100%) create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/dsring/data.dsring (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/dsring/in.dsring (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/dsring/log.2Jul21.dsring.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/dsring/log.2Jul21.dsring.g++.4 (100%) create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex1/in.duplex1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex2/data.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex2/in.duplex2 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex3/data.duplex3 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex3/in.duplex3 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 (100%) create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 create mode 100644 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/data.duplex4.4type (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/data.duplex4.8type (100%) rename examples/PACKAGES/cgdna/examples/{ => lj_units}/oxDNA2/unique_bp/generate_unique.py (100%) rename examples/PACKAGES/cgdna/examples/{ => 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examples/PACKAGES/cgdna/examples/oxDNA/duplex1/in.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/in.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex1/log.2Jul21.duplex1.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/data.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/data.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/data.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/in.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/in.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/in.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/duplex2/log.2Jul21.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/data.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/data.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/data.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 new file mode 100644 index 0000000000..c58c69e94e --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 @@ -0,0 +1,70 @@ +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * oxdna.lj +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv oxdna.lj +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna.lj +pair_coeff * * oxdna/hbond seqav oxdna.lj +pair_coeff 1 4 oxdna/hbond seqav oxdna.lj +pair_coeff 2 3 oxdna/hbond seqav oxdna.lj +pair_coeff * * oxdna/xstk oxdna.lj +pair_coeff * * oxdna/coaxstk oxdna.lj + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..6bee219ed2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.lj with DATE: 2024-04-21 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.9560004 + ghost atom cutoff = 3.8 + binsize = 1.4780002, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.0576219534369 | etot = -9.13334913094246 +Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3488546 0.043092397 -1.1949086 -4.6816211e-05 64000 +1000 ekin = 1.08024346604046 | erot = 2.90873406534668 | epot = -13.1223266626202 | etot = -9.13334913123308 +2000 ekin = 1.05028450914437 | erot = 2.98006324808558 | epot = -13.1636968886591 | etot = -9.13334913142915 +3000 ekin = 1.01964458529397 | erot = 3.02592193798632 | epot = -13.1789156547658 | etot = -9.13334913148547 +4000 ekin = 0.989515033089539 | erot = 3.04428486059471 | epot = -13.1671490250724 | etot = -9.13334913138813 +5000 ekin = 0.961283929687833 | erot = 3.03510855539557 | epot = -13.1297416162282 | etot = -9.1333491311448 +6000 ekin = 0.936412193404256 | erot = 3.00022299571975 | epot = -13.0699843199583 | etot = -9.13334913083425 +7000 ekin = 0.916233699107968 | erot = 2.9427713444016 | epot = -12.9923541739966 | etot = -9.13334913048708 +8000 ekin = 0.901760662506268 | erot = 2.86671228744164 | epot = -12.9018220800865 | etot = -9.13334913013854 +9000 ekin = 0.893571390067878 | erot = 2.77649686780604 | epot = -12.8034173876806 | etot = -9.13334912980663 +10000 ekin = 0.891805685056846 | erot = 2.67686855006733 | epot = -12.7020233645915 | etot = -9.13334912946735 +11000 ekin = 0.896243557993589 | erot = 2.57266042063118 | epot = -12.6022531078194 | etot = -9.13334912919463 +12000 ekin = 0.906416039154816 | erot = 2.46827537271555 | epot = -12.5080405408347 | etot = -9.13334912896432 +13000 ekin = 0.92170409177849 | erot = 2.36760645470833 | epot = -12.4226596752787 | etot = -9.13334912879187 +14000 ekin = 0.941405275130076 | erot = 2.27374941641175 | epot = -12.3485038202328 | etot = -9.13334912869097 +15000 ekin = 0.964770892951774 | erot = 2.18876720165113 | epot = -12.2868872232635 | etot = -9.1333491286606 +16000 ekin = 0.991029016801085 | erot = 2.11380018376645 | epot = -12.2381783292304 | etot = -9.13334912866287 +17000 ekin = 1.01940907375712 | erot = 2.04893605182119 | epot = -12.2016942543554 | etot = -9.13334912877713 +18000 ekin = 1.04917923728265 | erot = 1.99335017578102 | epot = -12.1758785419804 | etot = -9.13334912891671 +19000 ekin = 1.07969247848165 | erot = 1.94569933362972 | epot = -12.158740941176 | etot = -9.13334912906464 +20000 ekin = 1.11043268152286 | erot = 1.90411175657085 | epot = -12.1478935672811 | etot = -9.13334912918742 +21000 ekin = 1.14104909735584 | erot = 1.86695882979252 | epot = -12.1413570564146 | etot = -9.13334912926621 +22000 ekin = 1.171368218481 | erot = 1.83313674901907 | epot = -12.1378540967919 | etot = -9.13334912929187 +23000 ekin = 1.20137634097694 | erot = 1.80222523558988 | epot = -12.1369507058331 | etot = -9.13334912926625 +24000 ekin = 1.23117249622901 | erot = 1.77451266102198 | epot = -12.1390342864515 | etot = -9.13334912920046 +25000 ekin = 1.26089526640646 | erot = 1.75088411697602 | epot = -12.1451285124968 | etot = -9.13334912911432 +26000 ekin = 1.29063712254633 | erot = 1.73259428379513 | epot = -12.1565805353675 | etot = -9.13334912902604 +27000 ekin = 1.32035987087031 | erot = 1.72114061671182 | epot = -12.174849616541 | etot = -9.13334912895886 +28000 ekin = 1.349804606588 | erot = 1.71795709927862 | epot = -12.2011108348018 | etot = -9.13334912893516 +29000 ekin = 1.37841624051165 | erot = 1.72414013785746 | epot = -12.2359055073441 | etot = -9.13334912897504 +30000 ekin = 1.40529015727357 | erot = 1.74019656639673 | epot = -12.2788358527638 | etot = -9.13334912909354 +31000 ekin = 1.42915801743401 | erot = 1.76583252336954 | epot = -12.3283396701 | etot = -9.13334912929648 +32000 ekin = 1.44843712560546 | erot = 1.79982181745345 | epot = -12.3816080726339 | etot = -9.13334912957502 +33000 ekin = 1.46136904668685 | erot = 1.84000474140077 | epot = -12.4347229179884 | etot = -9.13334912990075 +34000 ekin = 1.4662594078552 | erot = 1.88346459856621 | epot = -12.4830731366474 | etot = -9.13334913022599 +35000 ekin = 1.46179739484312 | erot = 1.92688889524942 | epot = -12.5220354205851 | etot = -9.1333491304926 +36000 ekin = 1.44738855724081 | erot = 1.96705754746498 | epot = -12.5477952353503 | etot = -9.13334913064453 +37000 ekin = 1.42340054468554 | erot = 2.00129614949928 | epot = -12.5580458249024 | etot = -9.13334913071753 +38000 ekin = 1.39122781542986 | erot = 2.02761655303766 | epot = -12.5521934990546 | etot = -9.13334913058709 +39000 ekin = 1.35313842096822 | erot = 2.04547852103605 | epot = -12.5319660723435 | etot = -9.13334913033923 +40000 ekin = 1.31193587699368 | erot = 2.05554364627561 | epot = -12.5008286533154 | etot = -9.1333491300461 +41000 ekin = 1.27054093924549 | erot = 2.05894429581373 | epot = -12.4628343648331 | etot = -9.13334912977385 +42000 ekin = 1.23161000992333 | erot = 2.0569489325571 | epot = -12.4219080720067 | etot = -9.13334912952632 +43000 ekin = 1.197239697595 | erot = 2.0508575807566 | epot = -12.3814464076994 | etot = -9.13334912934785 +44000 ekin = 1.16880185864005 | erot = 2.0417223836063 | epot = -12.3438733714903 | etot = -9.13334912924393 +45000 ekin = 1.14690787175727 | erot = 2.03029950061775 | epot = -12.3105565015798 | etot = -9.13334912920477 +46000 ekin = 1.13147919636059 | erot = 2.01712256175377 | epot = -12.2819508873242 | etot = -9.13334912920983 +47000 ekin = 1.1218930049273 | erot = 2.00264798837259 | epot = -12.257890122535 | etot = -9.13334912923509 +48000 ekin = 1.11716788112736 | erot = 1.98739120721195 | epot = -12.2379082176345 | etot = -9.1333491292952 +49000 ekin = 1.11615794795258 | erot = 1.97187368108376 | epot = -12.2213807583349 | etot = -9.13334912929852 +50000 ekin = 1.11772326336409 | erot = 1.95708534394627 | epot = -12.2081577365825 | etot = -9.13334912927216 +51000 ekin = 1.12084924497886 | erot = 1.94437394210217 | epot = -12.1985723162996 | etot = -9.13334912921861 +52000 ekin = 1.12470549785263 | erot = 1.93529800314869 | epot = -12.1933526301508 | etot = -9.13334912914952 +53000 ekin = 1.12864556674986 | erot = 1.93145365271658 | epot = -12.1934483485496 | etot = -9.13334912908316 +54000 ekin = 1.13216113523098 | erot = 1.934302748755 | epot = -12.199813013012 | etot = -9.13334912902602 +55000 ekin = 1.13481106600243 | erot = 1.94490436967235 | epot = -12.213064564702 | etot = -9.13334912902726 +56000 ekin = 1.13614343535825 | erot = 1.96361884590779 | epot = -12.233111410353 | etot = -9.13334912908696 +57000 ekin = 1.13563178311291 | erot = 1.99002978527238 | epot = -12.2590106975985 | etot = -9.13334912921317 +58000 ekin = 1.13263976908255 | erot = 2.02286978616489 | epot = -12.2888586846525 | etot = -9.13334912940509 +59000 ekin = 1.12642426113443 | erot = 2.060044134417 | epot = -12.3198175252028 | etot = -9.13334912965135 +60000 ekin = 1.11618536041545 | erot = 2.09876774945537 | epot = -12.3483022398004 | etot = -9.13334912992961 +61000 ekin = 1.10116810417879 | erot = 2.13581434618261 | epot = -12.3703315805683 | etot = -9.13334913020688 +62000 ekin = 1.08081637521816 | erot = 2.16786879318294 | epot = -12.3820342988433 | etot = -9.13334913044215 +63000 ekin = 1.05497014428163 | erot = 2.19194503254428 | epot = -12.3802643074575 | etot = -9.13334913063164 +64000 ekin = 1.0240860160317 | erot = 2.20562384873122 | epot = -12.3630589954179 | etot = -9.13334913065501 +65000 ekin = 0.989434415807808 | erot = 2.20769180278649 | epot = -12.3304753491251 | etot = -9.13334913053076 +66000 ekin = 0.953195593563941 | erot = 2.19842250482619 | epot = -12.2849672286538 | etot = -9.13334913026364 +67000 ekin = 0.918366365968281 | erot = 2.17942400884171 | epot = -12.2311395047047 | etot = -9.13334912989468 +68000 ekin = 0.888467814666263 | erot = 2.15321364358189 | epot = -12.1750305877199 | etot = -9.13334912947174 +69000 ekin = 0.867150037001592 | erot = 2.1228863370436 | epot = -12.1233855031206 | etot = -9.13334912907539 +70000 ekin = 0.857579951604684 | erot = 2.09151913845136 | epot = -12.0824482188428 | etot = -9.13334912878676 +71000 ekin = 0.861815425267379 | erot = 2.06157004239544 | epot = -12.0567345963616 | etot = -9.1333491286988 +72000 ekin = 0.880191815685361 | erot = 2.03435275439347 | epot = -12.0478936988729 | etot = -9.13334912879405 +73000 ekin = 0.911201453876568 | erot = 2.00982694750386 | epot = -12.0543775304376 | etot = -9.13334912905722 +74000 ekin = 0.951849895585039 | erot = 1.98685418272612 | epot = -12.0720532077343 | etot = -9.13334912942315 +75000 ekin = 0.998151008641185 | erot = 1.96362530027594 | epot = -12.0951254387262 | etot = -9.13334912980909 +76000 ekin = 1.04581734271591 | erot = 1.93821700241349 | epot = -12.1173834752669 | etot = -9.13334913013746 +77000 ekin = 1.09091996835708 | erot = 1.90910715282282 | epot = -12.1333762515352 | etot = -9.13334913035526 +78000 ekin = 1.13037631927927 | erot = 1.87551578135384 | epot = -12.139241231075 | etot = -9.13334913044189 +79000 ekin = 1.16219588597798 | erot = 1.8375058018326 | epot = -12.1330508182184 | etot = -9.13334913040778 +80000 ekin = 1.18548972632247 | erot = 1.79585942669989 | epot = -12.1146982833063 | etot = -9.13334913028394 +81000 ekin = 1.20030605718972 | erot = 1.75181365939749 | epot = -12.0854688466957 | etot = -9.13334913010848 +82000 ekin = 1.20737786492213 | erot = 1.70676694760221 | epot = -12.047493942439 | etot = -9.1333491299147 +83000 ekin = 1.2078605140209 | erot = 1.66205278152632 | epot = -12.0032624252718 | etot = -9.13334912972458 +84000 ekin = 1.20310991572493 | erot = 1.61882913247322 | epot = -11.9552881777461 | etot = -9.13334912954799 +85000 ekin = 1.19452073297182 | erot = 1.5780804300242 | epot = -11.905950292382 | etot = -9.13334912938601 +86000 ekin = 1.18342100682573 | erot = 1.54069268896239 | epot = -11.8574628250236 | etot = -9.13334912923547 +87000 ekin = 1.17100858957359 | erot = 1.50755090689522 | epot = -11.8119086255618 | etot = -9.13334912909303 +88000 ekin = 1.15831377551695 | erot = 1.47961680456726 | epot = -11.7712797090418 | etot = -9.13334912895759 +89000 ekin = 1.14617682817411 | erot = 1.457963781289 | epot = -11.7374897382939 | etot = -9.13334912883077 +90000 ekin = 1.13523447969431 | erot = 1.44376438030035 | epot = -11.712347988711 | etot = -9.13334912871638 +91000 ekin = 1.12591345720559 | erot = 1.43823772500959 | epot = -11.6975003108348 | etot = -9.13334912861964 +92000 ekin = 1.11843099489294 | erot = 1.44256930748531 | epot = -11.6943494309247 | etot = -9.13334912854649 +93000 ekin = 1.11280329634823 | erot = 1.457815248145 | epot = -11.7039676729954 | etot = -9.13334912850221 +94000 ekin = 1.10886209127347 | erot = 1.48480045701892 | epot = -11.7270116767845 | etot = -9.13334912849208 +95000 ekin = 1.10627886010347 | erot = 1.5239622064756 | epot = -11.7635901951108 | etot = -9.13334912853173 +96000 ekin = 1.10459509814429 | erot = 1.57519859223443 | epot = -11.8131428189846 | etot = -9.13334912860591 +97000 ekin = 1.1032594376991 | erot = 1.63800664193819 | epot = -11.8746152083619 | etot = -9.13334912872459 +98000 ekin = 1.10166959581649 | erot = 1.71130689804988 | epot = -11.946325622754 | etot = -9.13334912888766 +99000 ekin = 1.09921849385165 | erot = 1.79339905630377 | epot = -12.0259666792472 | etot = -9.1333491290918 +100000 ekin = 1.09534596880107 | erot = 1.88196872528585 | epot = -12.1106638234162 | etot = -9.13334912932927 +101000 ekin = 1.08959720755117 | erot = 1.97415616931463 | epot = -12.197102506452 | etot = -9.13334912958621 +102000 ekin = 1.08168751154814 | erot = 2.06670282185183 | epot = -12.2817394632425 | etot = -9.13334912984254 +103000 ekin = 1.07156932342311 | erot = 2.15618192508065 | epot = -12.3611003785772 | etot = -9.13334913007339 +104000 ekin = 1.05949237996068 | erot = 2.23930158373566 | epot = -12.4321430939484 | etot = -9.13334913025201 +105000 ekin = 1.04604342224872 | erot = 2.31323902285842 | epot = -12.4926315754928 | etot = -9.1333491303857 +106000 ekin = 1.03224316318554 | erot = 2.37579242095975 | epot = -12.541384714564 | etot = -9.13334913041871 +107000 ekin = 1.01951120148926 | erot = 2.42585603740555 | epot = -12.5787163692799 | etot = -9.13334913038511 +108000 ekin = 1.00875017477202 | erot = 2.46348952984478 | epot = -12.6055888348731 | etot = -9.13334913025634 +109000 ekin = 1.00109573552388 | erot = 2.48980806114952 | epot = -12.6242529267274 | etot = -9.13334913005404 +110000 ekin = 0.997931591358029 | erot = 2.50673918610782 | epot = -12.6380199072771 | etot = -9.13334912981121 +111000 ekin = 1.00076792351311 | erot = 2.51665915373025 | epot = -12.6507762068071 | etot = -9.13334912956377 +112000 ekin = 1.01109610479917 | erot = 2.52200701599638 | epot = -12.6664522501387 | etot = -9.13334912934312 +113000 ekin = 1.03019016817874 | erot = 2.52496101252873 | epot = -12.6885003099858 | etot = -9.13334912927836 +114000 ekin = 1.05821017520618 | erot = 2.52722573627506 | epot = -12.7187850407013 | etot = -9.13334912922008 +115000 ekin = 1.09472530400135 | erot = 2.53003930448821 | epot = -12.758113737719 | etot = -9.13334912922949 +116000 ekin = 1.13884650903327 | erot = 2.53414832430443 | epot = -12.8063439626437 | etot = -9.13334912930599 +117000 ekin = 1.18909444999481 | erot = 2.53980839277131 | epot = -12.8622519722148 | etot = -9.13334912944873 +118000 ekin = 1.24341490970474 | erot = 2.54678348242636 | epot = -12.9235475217869 | etot = -9.13334912965575 +119000 ekin = 1.29923662064194 | erot = 2.55432909401013 | epot = -12.986914844573 | etot = -9.13334912992098 +120000 ekin = 1.35358959215651 | erot = 2.56118615921801 | epot = -13.0481248816038 | etot = -9.1333491302293 +121000 ekin = 1.40329803815458 | erot = 2.56563135861663 | epot = -13.1022785273256 | etot = -9.13334913055438 +122000 ekin = 1.44524692196622 | erot = 2.56562448409229 | epot = -13.1442205369175 | etot = -9.13334913085895 +123000 ekin = 1.4766954080484 | erot = 2.55906317998206 | epot = -13.1691077191312 | etot = -9.1333491311007 +124000 ekin = 1.49558302658171 | erot = 2.54411105943722 | epot = -13.1730432172613 | etot = -9.13334913124241 +125000 ekin = 1.50076122489749 | erot = 2.51952798471309 | epot = -13.1536383408714 | etot = -9.13334913126079 +126000 ekin = 1.49214728684723 | erot = 2.4851593310352 | epot = -13.1106557490374 | etot = -9.13334913115499 +127000 ekin = 1.47053410713964 | erot = 2.44174480075129 | epot = -13.0456280388476 | etot = -9.13334913095664 +128000 ekin = 1.43743445323513 | erot = 2.39059049317552 | epot = -12.9613740770759 | etot = -9.13334913066526 +129000 ekin = 1.3950110970706 | erot = 2.33380120125824 | epot = -12.8621614286436 | etot = -9.13334913031473 +130000 ekin = 1.34584042016758 | erot = 2.27401545397182 | epot = -12.7532050040793 | etot = -9.13334912993989 +131000 ekin = 1.29268930786596 | erot = 2.2141013411123 | epot = -12.6401397785508 | etot = -9.13334912957252 +132000 ekin = 1.2383231561683 | erot = 2.15686384200892 | epot = -12.5285361274154 | etot = -9.13334912923819 +133000 ekin = 1.18535267681206 | erot = 2.10479906741765 | epot = -12.4235008731853 | etot = -9.13334912895557 +134000 ekin = 1.13612155562825 | erot = 2.05991346428636 | epot = -12.3293841486506 | etot = -9.13334912873599 +135000 ekin = 1.09263262326068 | erot = 2.02360952444373 | epot = -12.2495912762906 | etot = -9.13334912858618 +136000 ekin = 1.05650575788366 | erot = 1.99662030668691 | epot = -12.1864751930782 | etot = -9.13334912850765 +137000 ekin = 1.02895878679478 | erot = 1.97899212834894 | epot = -12.1413000436435 | etot = -9.13334912849981 +138000 ekin = 1.0108038899587 | erot = 1.97013512172241 | epot = -12.1142881402334 | etot = -9.13334912855233 +139000 ekin = 1.0024545939537 | erot = 1.96888144460883 | epot = -12.1046851672405 | etot = -9.13334912867798 +140000 ekin = 1.00393780740644 | erot = 1.97333010973461 | epot = -12.110617046003 | etot = -9.13334912886192 +141000 ekin = 1.01490973367059 | erot = 1.98104530944803 | epot = -12.1293041722138 | etot = -9.13334912909522 +142000 ekin = 1.03468044934444 | erot = 1.98917872502442 | epot = -12.1572083037338 | etot = -9.13334912936495 +143000 ekin = 1.06225104646203 | erot = 1.99463134790795 | epot = -12.1902315240234 | etot = -9.1333491296534 +144000 ekin = 1.09636709127279 | erot = 1.9944122031841 | epot = -12.2241284243806 | etot = -9.13334912992374 +145000 ekin = 1.1355904536215 | erot = 1.98572590466022 | epot = -12.2546654884645 | etot = -9.13334913018273 +146000 ekin = 1.1783885412212 | erot = 1.96612892354273 | epot = -12.2778665951537 | etot = -9.13334913038977 +147000 ekin = 1.22300699749208 | erot = 1.93405129394994 | epot = -12.2904074219631 | etot = -9.13334913052107 +148000 ekin = 1.26785677863045 | erot = 1.88891621350862 | epot = -12.2901221226999 | etot = -9.13334913056081 +149000 ekin = 1.31170551487325 | erot = 1.83123494690888 | epot = -12.2762895922886 | etot = -9.13334913050644 +150000 ekin = 1.35361858091221 | erot = 1.76263607509631 | epot = -12.2496037863729 | etot = -9.13334913036435 +151000 ekin = 1.39299848911448 | erot = 1.68572491420626 | epot = -12.2120725334744 | etot = -9.13334913015366 +152000 ekin = 1.42958376961927 | erot = 1.60381549112353 | epot = -12.1667483906421 | etot = -9.13334912989935 +153000 ekin = 1.46340801747606 | erot = 1.52060159601926 | epot = -12.1173587431247 | etot = -9.13334912962937 +154000 ekin = 1.4947265022457 | erot = 1.43981503875283 | epot = -12.0678906703689 | etot = -9.13334912937039 +155000 ekin = 1.52392161825085 | erot = 1.36491657683223 | epot = -12.0221873242284 | etot = -9.13334912914536 +156000 ekin = 1.55140022159557 | erot = 1.29884972381831 | epot = -11.9835990743855 | etot = -9.13334912897165 +157000 ekin = 1.57749707056585 | erot = 1.24387068637234 | epot = -11.9547168857973 | etot = -9.13334912885913 +158000 ekin = 1.60239506185777 | erot = 1.20145363967825 | epot = -11.9371978303525 | etot = -9.13334912881648 +159000 ekin = 1.62604462003778 | erot = 1.1722643676051 | epot = -11.9316581164849 | etot = -9.13334912884202 +160000 ekin = 1.64813303486535 | erot = 1.15619534708328 | epot = -11.9376775108799 | etot = -9.13334912893126 +161000 ekin = 1.66807327612965 | erot = 1.15245312716206 | epot = -11.9538755323661 | etot = -9.13334912907436 +162000 ekin = 1.68501875283039 | erot = 1.15969471512819 | epot = -11.9780625972159 | etot = -9.13334912925728 +163000 ekin = 1.69790620824654 | erot = 1.17620989126117 | epot = -12.0074652289691 | etot = -9.13334912946137 +164000 ekin = 1.70552711798372 | erot = 1.20014309389839 | epot = -12.0390193415465 | etot = -9.13334912966439 +165000 ekin = 1.70662691809321 | erot = 1.22974121417727 | epot = -12.0697172621124 | etot = -9.1333491298419 +166000 ekin = 1.70002908026818 | erot = 1.26360423252414 | epot = -12.0969824427628 | etot = -9.13334912997051 +167000 ekin = 1.6847768395585 | erot = 1.30090518403763 | epot = -12.1190311536263 | etot = -9.13334913003016 +168000 ekin = 1.66027923283153 | erot = 1.34154370359067 | epot = -12.1351720664304 | etot = -9.13334913000821 +169000 ekin = 1.62644124957695 | erot = 1.38619810991384 | epot = -12.1459884893936 | etot = -9.13334912990284 +170000 ekin = 1.58375251890743 | erot = 1.43625221626174 | epot = -12.1533538648943 | etot = -9.13334912972516 +171000 ekin = 1.53331003043897 | erot = 1.49359459893387 | epot = -12.1602537588717 | etot = -9.13334912949887 +172000 ekin = 1.47676106161376 | erot = 1.56031583407019 | epot = -12.1704260249395 | etot = -9.13334912925556 +173000 ekin = 1.41695754705503 | erot = 1.63848249765388 | epot = -12.188789173044 | etot = -9.13334912833514 +174000 ekin = 1.35937684304463 | erot = 1.72968793645213 | epot = -12.2224139078248 | etot = -9.13334912832799 +175000 ekin = 1.30537540818794 | erot = 1.83369980102236 | epot = -12.2724243375748 | etot = -9.1333491283645 +176000 ekin = 1.25571357800289 | erot = 1.94952726339923 | epot = -12.3385899698484 | etot = -9.1333491284463 +177000 ekin = 1.21104692225301 | erot = 2.07558802224364 | epot = -12.4199840730635 | etot = -9.13334912856686 +178000 ekin = 1.17189512057028 | erot = 2.20976079574622 | epot = -12.5150050450636 | etot = -9.13334912874708 +179000 ekin = 1.13864315857366 | erot = 2.3494989013287 | epot = -12.621491188811 | etot = -9.13334912890866 +180000 ekin = 1.1115662183559 | erot = 2.49234008539987 | epot = -12.7372554328242 | etot = -9.1333491290684 +181000 ekin = 1.09087167613583 | erot = 2.63567357536121 | epot = -12.8598943807494 | etot = -9.13334912925234 +182000 ekin = 1.07675226579839 | erot = 2.77693577183311 | epot = -12.9870371670188 | etot = -9.13334912938731 +183000 ekin = 1.0694229423415 | erot = 2.91405263083417 | epot = -13.1168247026758 | etot = -9.13334912950008 +184000 ekin = 1.06913488705837 | erot = 3.04520163111631 | epot = -13.2476856477696 | etot = -9.13334912959493 +185000 ekin = 1.0761434592279 | erot = 3.1687577292989 | epot = -13.3782503182119 | etot = -9.13334912968511 +186000 ekin = 1.09060563376751 | erot = 3.28317984154817 | epot = -13.5071346051096 | etot = -9.13334912979391 +187000 ekin = 1.11239929858152 | erot = 3.38683780589046 | epot = -13.6325862344238 | etot = -9.13334912995179 +188000 ekin = 1.14088837562649 | erot = 3.47780595660469 | epot = -13.752043462419 | etot = -9.1333491301878 +189000 ekin = 1.17469755695859 | erot = 3.55369218298205 | epot = -13.8617388704563 | etot = -9.13334913051562 +190000 ekin = 1.21158961983354 | erot = 3.61161008256034 | epot = -13.9565488333125 | etot = -9.13334913091859 +191000 ekin = 1.24837558083747 | erot = 3.64780345127522 | epot = -14.0295281634879 | etot = -9.13334913137525 +192000 ekin = 1.28102311682986 | erot = 3.65810395428969 | epot = -14.072476202787 | etot = -9.13334913166741 +193000 ekin = 1.30598320817013 | erot = 3.64139295006481 | epot = -14.0807252900248 | etot = -9.1333491317899 +194000 ekin = 1.32049648836661 | erot = 3.59844552363031 | epot = -14.0522911436922 | etot = -9.13334913169526 +195000 ekin = 1.32298604774318 | erot = 3.53212928134951 | epot = -13.9884644604293 | etot = -9.13334913133662 +196000 ekin = 1.31323645162616 | erot = 3.44751612705317 | epot = -13.8941017095236 | etot = -9.13334913084423 +197000 ekin = 1.2922893469819 | erot = 3.35072340322514 | epot = -13.7763618804991 | etot = -9.13334913029208 +198000 ekin = 1.26212633786675 | erot = 3.24789114382014 | epot = -13.6433666114233 | etot = -9.13334912973641 +199000 ekin = 1.22527047461754 | erot = 3.14483705467229 | epot = -13.5034566585633 | etot = -9.1333491292735 +200000 ekin = 1.18441799207269 | erot = 3.04594245963017 | epot = -13.3637095806219 | etot = -9.13334912891904 +201000 ekin = 1.14216630511971 | erot = 2.95390025492375 | epot = -13.2294156887273 | etot = -9.13334912868379 +202000 ekin = 1.10084220211764 | erot = 2.86987712396365 | epot = -13.1040684546434 | etot = -9.13334912856213 +203000 ekin = 1.06240856569024 | erot = 2.79366067226848 | epot = -12.9894183664997 | etot = -9.13334912854095 +204000 ekin = 1.02841768821225 | erot = 2.72389144275529 | epot = -12.8856582595718 | etot = -9.13334912860426 +205000 ekin = 0.999988405220766 | erot = 2.65832732458335 | epot = -12.7916648585388 | etot = -9.13334912873468 +206000 ekin = 0.977799621225092 | erot = 2.59412391514213 | epot = -12.7052726652796 | etot = -9.13334912891242 +207000 ekin = 0.962105653965326 | erot = 2.52813792126146 | epot = -12.6235927043397 | etot = -9.13334912911289 +208000 ekin = 0.952783648018753 | erot = 2.45726642892344 | epot = -12.5433992062486 | etot = -9.13334912930642 +209000 ekin = 0.949416945748423 | erot = 2.37882137049759 | epot = -12.4615874457066 | etot = -9.13334912946056 +210000 ekin = 0.951402263215106 | erot = 2.29090939419268 | epot = -12.3756607869543 | etot = -9.13334912954655 +211000 ekin = 0.958051952077502 | erot = 2.19275562021938 | epot = -12.2841567018438 | etot = -9.13334912954694 +212000 ekin = 0.968659667700392 | erot = 2.08489619855889 | epot = -12.1869049957199 | etot = -9.1333491294606 +213000 ekin = 0.982515908119897 | erot = 1.96918422281075 | epot = -12.0850492602326 | etot = -9.133349129302 +214000 ekin = 0.998888701919718 | erot = 1.84860041862004 | epot = -11.9808382496358 | etot = -9.13334912909602 +215000 ekin = 1.01700134912567 | erot = 1.72690897492254 | epot = -11.8772594529195 | etot = -9.1333491288713 +216000 ekin = 1.03603050122455 | erot = 1.60822693577902 | epot = -11.7776065656588 | etot = -9.1333491286552 +217000 ekin = 1.05512477228475 | erot = 1.49657917533865 | epot = -11.6850530760952 | etot = -9.13334912847181 +218000 ekin = 1.07342860744192 | erot = 1.39550092670239 | epot = -11.6022786624838 | etot = -9.13334912833947 +219000 ekin = 1.09009860355586 | erot = 1.30773521951603 | epot = -11.531182951341 | etot = -9.13334912826909 +220000 ekin = 1.10431207607362 | erot = 1.23505496062922 | epot = -11.4727161649658 | etot = -9.13334912826295 +221000 ekin = 1.1152771799306 | erot = 1.17821867809274 | epot = -11.4268449863378 | etot = -9.13334912831449 +222000 ekin = 1.12225437592988 | erot = 1.13704823944158 | epot = -11.3926517437815 | etot = -9.13334912841 +223000 ekin = 1.12459297621428 | erot = 1.11060060825111 | epot = -11.3685427129971 | etot = -9.13334912853171 +224000 ekin = 1.12177911879634 | erot = 1.09739625543922 | epot = -11.352524502896 | etot = -9.1333491286604 +225000 ekin = 1.11348637905772 | erot = 1.09566402531927 | epot = -11.3424995331557 | etot = -9.13334912877874 +226000 ekin = 1.09961800000724 | erot = 1.10360909760937 | epot = -11.336576226485 | etot = -9.13334912886838 +227000 ekin = 1.08033165066238 | erot = 1.11952730043402 | epot = -11.3332080800318 | etot = -9.13334912893538 +228000 ekin = 1.056046028728 | erot = 1.14187865421858 | epot = -11.3312738119169 | etot = -9.13334912897035 +229000 ekin = 1.02742418663527 | erot = 1.16938489301674 | epot = -11.3301582086284 | etot = -9.13334912897636 +230000 ekin = 0.995339184991783 | erot = 1.20102048198616 | epot = -11.3297087959367 | etot = -9.13334912895879 +231000 ekin = 0.960829492708881 | erot = 1.23597735762307 | epot = -11.3301559792542 | etot = -9.13334912892228 +232000 ekin = 0.925050432735401 | erot = 1.27360958612393 | epot = -11.3320091477352 | etot = -9.13334912887592 +233000 ekin = 0.889225435959866 | erot = 1.31337910210641 | epot = -11.3359536668891 | etot = -9.13334912882285 +234000 ekin = 0.854600006628788 | erot = 1.35483402381932 | epot = -11.3427831592146 | etot = -9.13334912876651 +235000 ekin = 0.822390924845208 | erot = 1.39757430015849 | epot = -11.3533143537192 | etot = -9.13334912871546 +236000 ekin = 0.793732848711787 | erot = 1.4412143339908 | epot = -11.3682963113761 | etot = -9.13334912867351 +237000 ekin = 0.769632191219323 | erot = 1.48535644446078 | epot = -11.3883377643262 | etot = -9.13334912864607 +238000 ekin = 0.75091899336586 | erot = 1.52956143549222 | epot = -11.4138295574954 | etot = -9.13334912863731 +239000 ekin = 0.738206267496961 | erot = 1.57333361162157 | epot = -11.4448890077674 | etot = -9.13334912864883 +240000 ekin = 0.731862193743725 | erot = 1.6161314997423 | epot = -11.4813428221651 | etot = -9.13334912867903 +241000 ekin = 0.731999328001734 | erot = 1.6574109045686 | epot = -11.522759361293 | etot = -9.13334912872263 +242000 ekin = 0.738482620156991 | erot = 1.69669130986306 | epot = -11.5685230587936 | etot = -9.1333491287736 +243000 ekin = 0.750955042325049 | erot = 1.73364929482319 | epot = -11.6179534659678 | etot = -9.13334912881953 +244000 ekin = 0.768877080466275 | erot = 1.76822360275613 | epot = -11.6704498120764 | etot = -9.13334912885403 +245000 ekin = 0.791573929294317 | erot = 1.8006804512131 | epot = -11.7256035093787 | etot = -9.13334912887131 +246000 ekin = 0.818282914271255 | erot = 1.83164107445169 | epot = -11.7832731175934 | etot = -9.13334912887047 +247000 ekin = 0.848193621601422 | erot = 1.8620509655523 | epot = -11.8435937160095 | etot = -9.13334912885574 +248000 ekin = 0.880474358635257 | erot = 1.89308546777779 | epot = -11.9069089552494 | etot = -9.13334912883634 +249000 ekin = 0.914280881219071 | erot = 1.92599713223872 | epot = -11.9736271422835 | etot = -9.13334912882575 +250000 ekin = 0.94874673071633 | erot = 1.96192054843713 | epot = -12.0440164079935 | etot = -9.13334912884 +251000 ekin = 0.982959063854246 | erot = 2.00165977259888 | epot = -12.1179679653479 | etot = -9.13334912889475 +252000 ekin = 1.0159294824985 | erot = 2.04549252396353 | epot = -12.1947711354629 | etot = -9.13334912900091 +253000 ekin = 1.04657777483982 | erot = 2.0930344130595 | epot = -12.2729613170591 | etot = -9.13334912915976 +254000 ekin = 1.0737354175508 | erot = 2.14319803018439 | epot = -12.3502825770981 | etot = -9.13334912936293 +255000 ekin = 1.09620163163036 | erot = 2.1943096672054 | epot = -12.4238604284173 | etot = -9.1333491295815 +256000 ekin = 1.11287206428163 | erot = 2.24438579427434 | epot = -12.4906069883387 | etot = -9.1333491297827 +257000 ekin = 1.12287782510643 | erot = 2.29146665865411 | epot = -12.5476936136919 | etot = -9.13334912993136 +258000 ekin = 1.12572293500286 | erot = 2.33396623628278 | epot = -12.5930383012896 | etot = -9.13334913000396 +259000 ekin = 1.12139026023667 | erot = 2.37095948468564 | epot = -12.625698874911 | etot = -9.13334912998872 +260000 ekin = 1.11036122819352 | erot = 2.40229658115407 | epot = -12.6460069392476 | etot = -9.13334912990001 +261000 ekin = 1.09354805445105 | erot = 2.42847877902947 | epot = -12.6553759632427 | etot = -9.13334912976214 +262000 ekin = 1.07216031825818 | erot = 2.45046938603056 | epot = -12.6559788338926 | etot = -9.13334912960391 +263000 ekin = 1.04754368718327 | erot = 2.46943297797226 | epot = -12.6503257946122 | etot = -9.13334912945668 +264000 ekin = 1.02102495133862 | erot = 2.4864784463718 | epot = -12.6408525270506 | etot = -9.13334912934016 +265000 ekin = 0.993788783443946 | erot = 2.5024706313643 | epot = -12.629608544077 | etot = -9.13334912926878 +266000 ekin = 0.966800247930228 | erot = 2.51790683905048 | epot = -12.6180562162305 | etot = -9.13334912924975 +267000 ekin = 0.94078424945952 | erot = 2.53283827184844 | epot = -12.6069716505897 | etot = -9.13334912928175 +268000 ekin = 0.916272152394679 | erot = 2.54684612152533 | epot = -12.5964674032731 | etot = -9.13334912935312 +269000 ekin = 0.893722172477494 | erot = 2.55907244306974 | epot = -12.5861437450346 | etot = -9.13334912948737 +270000 ekin = 0.873709285129105 | erot = 2.56799722891236 | epot = -12.5750556436018 | etot = -9.13334912956034 +271000 ekin = 0.857156433251675 | erot = 2.57226369508363 | epot = -12.5627692579079 | etot = -9.13334912957259 +272000 ekin = 0.845541083724106 | erot = 2.57096110909458 | epot = -12.5498513223267 | etot = -9.13334912950806 +273000 ekin = 0.840983736969804 | erot = 2.56364270819377 | epot = -12.5379755745175 | etot = -9.13334912935396 +274000 ekin = 0.846103061110532 | erot = 2.55054497183587 | epot = -12.5299971620894 | etot = -9.13334912914304 +275000 ekin = 0.863570741244998 | erot = 2.53260377851043 | epot = -12.5295236486812 | etot = -9.13334912892575 +276000 ekin = 0.895419299415327 | erot = 2.5111464501477 | epot = -12.5399148783705 | etot = -9.13334912880747 +277000 ekin = 0.942302359418886 | erot = 2.48734970425681 | epot = -12.5630011925122 | etot = -9.13334912883649 +278000 ekin = 1.002990699416 | erot = 2.46199112036415 | epot = -12.5983309488098 | etot = -9.13334912902969 +279000 ekin = 1.07434561589273 | erot = 2.43529774590776 | epot = -12.6429924911398 | etot = -9.13334912933935 +280000 ekin = 1.15182340984047 | erot = 2.40711596365535 | epot = -12.6922885031803 | etot = -9.13334912968444 +281000 ekin = 1.23030856581836 | erot = 2.37726964751256 | epot = -12.7409273433239 | etot = -9.13334912999297 +282000 ekin = 1.30483974879791 | erot = 2.34551973870794 | epot = -12.7837086176988 | etot = -9.13334913019294 +283000 ekin = 1.37151257999464 | erot = 2.31231452819903 | epot = -12.8171762384381 | etot = -9.13334913024448 +284000 ekin = 1.42789685319405 | erot = 2.27901843146221 | epot = -12.8402644148115 | etot = -9.13334913015527 +285000 ekin = 1.47299679574484 | erot = 2.24762833985835 | epot = -12.8539742655638 | etot = -9.1333491299606 +286000 ekin = 1.50701906587717 | erot = 2.22050056283345 | epot = -12.8608687584215 | etot = -9.13334912971088 +287000 ekin = 1.53099472144781 | erot = 2.19999584806517 | epot = -12.864339698972 | etot = -9.13334912945897 +288000 ekin = 1.54636449768891 | erot = 2.18811490987512 | epot = -12.8678285368147 | etot = -9.13334912925069 +289000 ekin = 1.5546116349122 | erot = 2.18618804174371 | epot = -12.8741488057733 | etot = -9.13334912911742 +290000 ekin = 1.55699428674689 | erot = 2.19466879450611 | epot = -12.8850122103266 | etot = -9.13334912907358 +291000 ekin = 1.55439775255667 | erot = 2.21306131818002 | epot = -12.9008081998533 | etot = -9.13334912911663 +292000 ekin = 1.54729960240284 | erot = 2.23998314422001 | epot = -12.9206318758538 | etot = -9.133349129231 +293000 ekin = 1.53582108608433 | erot = 2.27333490842391 | epot = -12.9425051239025 | etot = -9.13334912939425 +294000 ekin = 1.51982864506212 | erot = 2.31049721096887 | epot = -12.9636749856262 | etot = -9.13334912959518 +295000 ekin = 1.49905154213373 | erot = 2.34851873983962 | epot = -12.9809194117667 | etot = -9.13334912979334 +296000 ekin = 1.4731936480285 | erot = 2.38443281021098 | epot = -12.9909755882221 | etot = -9.13334912998259 +297000 ekin = 1.44203124546029 | erot = 2.41536854589973 | epot = -12.9907489215099 | etot = -9.13334913014992 +298000 ekin = 1.40549976702148 | erot = 2.43867409046127 | epot = -12.9775229877653 | etot = -9.13334913028256 +299000 ekin = 1.36377241662864 | erot = 2.4520487180048 | epot = -12.9491702650004 | etot = -9.13334913036692 +300000 ekin = 1.31732711912216 | erot = 2.45368408092609 | epot = -12.9043603304391 | etot = -9.13334913039084 +301000 ekin = 1.26699022414775 | erot = 2.44240353914634 | epot = -12.8427428936402 | etot = -9.13334913034613 +302000 ekin = 1.21394210637208 | erot = 2.41777278593002 | epot = -12.7650640225336 | etot = -9.13334913023146 +303000 ekin = 1.15967414429375 | erot = 2.38015189683698 | epot = -12.6731751711849 | etot = -9.13334913005414 +304000 ekin = 1.1058972625133 | erot = 2.33066939618209 | epot = -12.5699157885246 | etot = -9.13334912982919 +305000 ekin = 1.05441504199289 | erot = 2.27111808933752 | epot = -12.4588822609065 | etot = -9.13334912957608 +306000 ekin = 1.00698421397174 | erot = 2.20379218514098 | epot = -12.3441255284277 | etot = -9.13334912931499 +307000 ekin = 0.965188337627758 | erot = 2.13129764385454 | epot = -12.2298351105455 | etot = -9.13334912906317 +308000 ekin = 0.930345631944655 | erot = 2.05636814615613 | epot = -12.1200629069335 | etot = -9.13334912883274 +309000 ekin = 0.903461768093119 | erot = 1.98167791132915 | epot = -12.0184888080546 | etot = -9.13334912863236 +310000 ekin = 0.885228515008137 | erot = 1.90967870211614 | epot = -11.928256345589 | etot = -9.13334912846471 +311000 ekin = 0.876047647700593 | erot = 1.84263812610081 | epot = -11.8520349021336 | etot = -9.1333491283322 +312000 ekin = 0.876068182199119 | erot = 1.78248869456911 | epot = -11.7919060050066 | etot = -9.13334912823841 +313000 ekin = 0.885223985970029 | erot = 1.73072892882235 | epot = -11.7493020429815 | etot = -9.13334912818911 +314000 ekin = 0.903258342515253 | erot = 1.68832066988359 | epot = -11.7249281405904 | etot = -9.13334912819159 +315000 ekin = 0.929731391718592 | erot = 1.65558558099713 | epot = -11.7186661009688 | etot = -9.13334912825309 +316000 ekin = 0.964013828970858 | erot = 1.63211973509021 | epot = -11.7294826924394 | etot = -9.1333491283783 +317000 ekin = 1.00527629211699 | erot = 1.61675326466453 | epot = -11.7553786853479 | etot = -9.1333491285664 +318000 ekin = 1.05248736450163 | erot = 1.60758570940549 | epot = -11.7934222027153 | etot = -9.13334912880819 +319000 ekin = 1.1044333286817 | erot = 1.60212494474497 | epot = -11.8399074025109 | etot = -9.13334912908421 +320000 ekin = 1.1597692492087 | erot = 1.59754526105393 | epot = -11.8906636396272 | etot = -9.13334912936456 +321000 ekin = 1.2171035230572 | erot = 1.5910555451816 | epot = -11.9415081978521 | etot = -9.13334912961331 +322000 ekin = 1.27510751189521 | erot = 1.58033324923083 | epot = -11.9887898909203 | etot = -9.13334912979421 +323000 ekin = 1.33263084645762 | erot = 1.56394390937339 | epot = -12.0299238857107 | etot = -9.13334912987968 +324000 ekin = 1.38879590712265 | erot = 1.54164678485237 | epot = -12.063791821834 | etot = -9.13334912985893 +325000 ekin = 1.44304623679759 | erot = 1.51450056885262 | epot = -12.0908959353912 | etot = -9.13334912974094 +326000 ekin = 1.49513435445731 | erot = 1.48473073066047 | epot = -12.1132142146707 | etot = -9.13334912955292 +327000 ekin = 1.54505065938393 | erot = 1.4553840086034 | epot = -12.1337837973215 | etot = -9.13334912933419 +328000 ekin = 1.59290981434296 | erot = 1.42984788209339 | epot = -12.1561068255639 | etot = -9.13334912912751 +329000 ekin = 1.63881860975664 | erot = 1.41133335467791 | epot = -12.1835010934064 | etot = -9.1333491289718 +330000 ekin = 1.68274896183131 | erot = 1.40240729591343 | epot = -12.218505386642 | etot = -9.13334912889729 +331000 ekin = 1.72443467169599 | erot = 1.40463116342023 | epot = -12.2624149640395 | etot = -9.1333491289233 +332000 ekin = 1.76330533674359 | erot = 1.41833479327455 | epot = -12.3149892590745 | etot = -9.1333491290564 +333000 ekin = 1.79846823309319 | erot = 1.44253834966228 | epot = -12.3743557120445 | etot = -9.13334912928905 +334000 ekin = 1.82874900591132 | erot = 1.47503277033862 | epot = -12.4371309058477 | etot = -9.13334912959778 +335000 ekin = 1.8527961611585 | erot = 1.51263570197517 | epot = -12.4987809930765 | etot = -9.1333491299428 +336000 ekin = 1.86927630558798 | erot = 1.55160162438179 | epot = -12.5542270602388 | etot = -9.13334913026902 +337000 ekin = 1.87711735413951 | erot = 1.58820049773354 | epot = -12.5986669823879 | etot = -9.13334913051487 +338000 ekin = 1.87574840923178 | erot = 1.61938868722965 | epot = -12.6284862270854 | etot = -9.13334913062394 +339000 ekin = 1.86534866362725 | erot = 1.64338736517895 | epot = -12.642085159367 | etot = -9.13334913056081 +340000 ekin = 1.84695798886992 | erot = 1.66009075059819 | epot = -12.6403978697906 | etot = -9.13334913032249 +341000 ekin = 1.82243969076641 | erot = 1.67114820362656 | epot = -12.6269370243339 | etot = -9.13334912994089 +342000 ekin = 1.79428655955863 | erot = 1.67969211618972 | epot = -12.6073278052237 | etot = -9.13334912947535 +343000 ekin = 1.76531632972518 | erot = 1.68978090506938 | epot = -12.5884463637906 | etot = -9.13334912899607 +344000 ekin = 1.73833039739252 | erot = 1.70570000747066 | epot = -12.5773795334329 | etot = -9.13334912856973 +345000 ekin = 1.71580589060231 | erot = 1.73127559556374 | epot = -12.5804306144146 | etot = -9.13334912824853 +346000 ekin = 1.69966353097544 | erot = 1.76931234934783 | epot = -12.6023250083902 | etot = -9.13334912806694 +347000 ekin = 1.69112042623226 | erot = 1.82120184302293 | epot = -12.645671397299 | etot = -9.13334912804384 +348000 ekin = 1.69061396982694 | erot = 1.88669704033623 | epot = -12.7106601383494 | etot = -9.13334912818626 +349000 ekin = 1.69777681788133 | erot = 1.96382926866199 | epot = -12.794955215034 | etot = -9.13334912849066 +350000 ekin = 1.71145115010181 | erot = 2.04895591402545 | epot = -12.8937561930696 | etot = -9.13334912894229 +351000 ekin = 1.72974629646103 | erot = 2.13695636910498 | epot = -13.0000517950758 | etot = -9.13334912950983 +352000 ekin = 1.75015893903866 | erot = 2.22162008456598 | epot = -13.1051281537444 | etot = -9.13334913013976 +353000 ekin = 1.76978034905491 | erot = 2.29627029645961 | epot = -13.1993997762708 | etot = -9.13334913075623 +354000 ekin = 1.78560210911906 | erot = 2.35462017023395 | epot = -13.2735714106196 | etot = -9.13334913126658 +355000 ekin = 1.79489785472806 | erot = 2.39176336004141 | epot = -13.3200103463507 | etot = -9.13334913158127 +356000 ekin = 1.79561393246573 | erot = 2.40509186859492 | epot = -13.3340549326994 | etot = -9.13334913163879 +357000 ekin = 1.78667091072634 | erot = 2.39487614134892 | epot = -13.3148961835031 | etot = -9.13334913142788 +358000 ekin = 1.76810167230531 | erot = 2.36429897994129 | epot = -13.2657497831711 | etot = -9.13334913092448 +359000 ekin = 1.74170569044722 | erot = 2.31907684809606 | epot = -13.1941316689281 | etot = -9.13334913038481 +360000 ekin = 1.70943632676222 | erot = 2.26611368397256 | epot = -13.1088991405414 | etot = -9.13334912980664 +361000 ekin = 1.67315005965478 | erot = 2.21234166615806 | epot = -13.018840855099 | etot = -9.13334912928617 +362000 ekin = 1.63480994001595 | erot = 2.16376887379898 | epot = -12.9319279427065 | etot = -9.13334912889153 +363000 ekin = 1.59622606057555 | erot = 2.12469986683813 | epot = -12.8542750560706 | etot = -9.13334912865692 +364000 ekin = 1.5589020583379 | erot = 2.09734631559819 | epot = -12.7895975025215 | etot = -9.13334912858545 +365000 ekin = 1.52397421076772 | erot = 2.08181308416711 | epot = -12.7391364235913 | etot = -9.13334912865645 +366000 ekin = 1.49221260734006 | erot = 2.07639009796189 | epot = -12.701951834135 | etot = -9.13334912883309 +367000 ekin = 1.46405952364948 | erot = 2.07805510122142 | epot = -12.6754637539433 | etot = -9.13334912907236 +368000 ekin = 1.43967726932382 | erot = 2.08307216057574 | epot = -12.6560985592331 | etot = -9.13334912933359 +369000 ekin = 1.41899010811481 | erot = 2.08756917147258 | epot = -12.6399084091724 | etot = -9.13334912958505 +370000 ekin = 1.40171557356767 | erot = 2.08800173652873 | epot = -12.6230664399019 | etot = -9.13334912980549 +371000 ekin = 1.38739280854876 | erot = 2.08146226240639 | epot = -12.6022042009371 | etot = -9.13334912998193 +372000 ekin = 1.375423403086 | erot = 2.06585193702358 | epot = -12.5746244702138 | etot = -9.13334913010421 +373000 ekin = 1.36513752357924 | erot = 2.03996886737186 | epot = -12.5384555211132 | etot = -9.13334913016208 +374000 ekin = 1.35583949105185 | erot = 2.00351975772513 | epot = -12.4927083789465 | etot = -9.13334913016951 +375000 ekin = 1.3469415771146 | erot = 1.95716038268622 | epot = -12.4374510898688 | etot = -9.13334913006802 +376000 ekin = 1.33814968105267 | erot = 1.90258032253411 | epot = -12.374079133484 | etot = -9.1333491298972 +377000 ekin = 1.32936261120809 | erot = 1.84227265725305 | epot = -12.3049843981379 | etot = -9.13334912967674 +378000 ekin = 1.32063159991346 | erot = 1.77926043319111 | epot = -12.2332411625435 | etot = -9.13334912943897 +379000 ekin = 1.31208340368852 | erot = 1.71672941783702 | epot = -12.1621619507414 | etot = -9.13334912921587 +380000 ekin = 1.30384179784202 | erot = 1.65764204155844 | epot = -12.0948329684338 | etot = -9.13334912903333 +381000 ekin = 1.29657917475819 | erot = 1.60487100826734 | epot = -12.0347993118452 | etot = -9.1333491288197 +382000 ekin = 1.29092190134678 | erot = 1.56061067707121 | epot = -11.9848817072432 | etot = -9.13334912882517 +383000 ekin = 1.28620909068409 | erot = 1.52536833770036 | epot = -11.9449265572231 | etot = -9.13334912883862 +384000 ekin = 1.28205683099616 | erot = 1.49922806168849 | epot = -11.9146340215161 | etot = -9.13334912883142 +385000 ekin = 1.27850478017856 | erot = 1.48216189144843 | epot = -11.8940158004142 | etot = -9.13334912878723 +386000 ekin = 1.27603762173984 | erot = 1.47423730493031 | epot = -11.8836240553802 | etot = -9.13334912871007 +387000 ekin = 1.27548287271899 | erot = 1.47565716104753 | epot = -11.8844891623902 | etot = -9.13334912862373 +388000 ekin = 1.27780044585774 | erot = 1.48660964097436 | epot = -11.8977592153985 | etot = -9.13334912856639 +389000 ekin = 1.28381262703564 | erot = 1.50697425852414 | epot = -11.9241360141384 | etot = -9.13334912857858 +390000 ekin = 1.29393930260842 | erot = 1.5359803506825 | epot = -11.9632687819857 | etot = -9.13334912869483 +391000 ekin = 1.30800074456097 | erot = 1.57190984924444 | epot = -12.0132597227344 | etot = -9.13334912892897 +392000 ekin = 1.32513099179446 | erot = 1.61197584867697 | epot = -12.0704559697433 | etot = -9.13334912927191 +393000 ekin = 1.34382543000147 | erot = 1.65241448883368 | epot = -12.1295890485249 | etot = -9.13334912968977 +394000 ekin = 1.36212102398643 | erot = 1.68881012624722 | epot = -12.1842802803624 | etot = -9.13334913012874 +395000 ekin = 1.37788072140321 | erot = 1.7166159305402 | epot = -12.2278457824674 | etot = -9.133349130524 +396000 ekin = 1.3891315451241 | erot = 1.73181112618322 | epot = -12.2542918021046 | etot = -9.13334913079729 +397000 ekin = 1.39439357479747 | erot = 1.73153617599057 | epot = -12.2592788817204 | etot = -9.13334913093237 +398000 ekin = 1.39293904659196 | erot = 1.71441550438758 | epot = -12.2407036818553 | etot = -9.13334913087581 +399000 ekin = 1.38493174777447 | erot = 1.68094766350892 | epot = -12.1992285419451 | etot = -9.13334913066174 +400000 ekin = 1.37142116074107 | erot = 1.63330764197893 | epot = -12.1380779330254 | etot = -9.13334913030538 +401000 ekin = 1.35412991252456 | erot = 1.57501044311705 | epot = -12.0624894855338 | etot = -9.13334912989223 +402000 ekin = 1.33517991856915 | erot = 1.51048364980033 | epot = -11.9790126977739 | etot = -9.13334912940442 +403000 ekin = 1.31709653187286 | erot = 1.44458891478893 | epot = -11.8950345756002 | etot = -9.1333491289384 +404000 ekin = 1.30234590493894 | erot = 1.38198365576712 | epot = -11.8176786892411 | etot = -9.13334912853505 +405000 ekin = 1.29301391716292 | erot = 1.32673455588809 | epot = -11.7530976012888 | etot = -9.13334912823777 +406000 ekin = 1.2906546746281 | erot = 1.28204116436323 | epot = -11.7060449670169 | etot = -9.13334912802553 +407000 ekin = 1.29643237294816 | erot = 1.25006436588362 | epot = -11.6798458667507 | etot = -9.13334912791893 +408000 ekin = 1.31094700615268 | erot = 1.23190986721473 | epot = -11.6762060012832 | etot = -9.13334912791582 +409000 ekin = 1.33422438303379 | erot = 1.2276348975221 | epot = -11.6952084085706 | etot = -9.13334912801469 +410000 ekin = 1.36572014154963 | erot = 1.23628017302459 | epot = -11.7353494427862 | etot = -9.13334912821197 +411000 ekin = 1.40432668760761 | erot = 1.25592548503539 | epot = -11.7936013011441 | etot = -9.13334912850106 +412000 ekin = 1.44839088645853 | erot = 1.28379672627828 | epot = -11.8655367416044 | etot = -9.1333491288676 +413000 ekin = 1.49576795241833 | erot = 1.31646032748912 | epot = -11.9455774091907 | etot = -9.13334912928325 +414000 ekin = 1.54394920889439 | erot = 1.35014055217853 | epot = -12.0274388907764 | etot = -9.13334912970352 +415000 ekin = 1.59029421705134 | erot = 1.38116660571177 | epot = -12.1048099528334 | etot = -9.1333491300703 +416000 ekin = 1.63235973909082 | erot = 1.40649922749302 | epot = -12.1722080969089 | etot = -9.13334913032505 +417000 ekin = 1.66825800489195 | erot = 1.42422016761186 | epot = -12.2258273029357 | etot = -9.13334913043192 +418000 ekin = 1.69693219837217 | erot = 1.43381449957501 | epot = -12.2640958283216 | etot = -9.13334913037439 +419000 ekin = 1.71824951894772 | erot = 1.43620625779646 | epot = -12.2878049069281 | etot = -9.13334913018396 +420000 ekin = 1.73288337430552 | erot = 1.43350825350801 | epot = -12.2997407577245 | etot = -9.13334912991093 +421000 ekin = 1.74204129532364 | erot = 1.42856028674966 | epot = -12.3039507116832 | etot = -9.13334912960995 +422000 ekin = 1.747137018077 | erot = 1.42445618730832 | epot = -12.3049423347126 | etot = -9.13334912932731 +423000 ekin = 1.74949063384699 | erot = 1.42413436044387 | epot = -12.306974123395 | etot = -9.1333491291041 +424000 ekin = 1.75009754642992 | erot = 1.43005641925135 | epot = -12.3135030946279 | etot = -9.13334912894662 +425000 ekin = 1.74947257256707 | erot = 1.444124008023 | epot = -12.3269457094739 | etot = -9.13334912888379 +426000 ekin = 1.69664946387304 | erot = 1.40011304962389 | epot = -12.2301116345961 | etot = -9.13334912109913 +427000 ekin = 1.76448154346204 | erot = 1.46695774970338 | epot = -12.3647884699843 | etot = -9.13334917681884 +428000 ekin = 1.77864040382746 | erot = 1.51204937412204 | epot = -12.4240389057571 | etot = -9.13334912780757 +429000 ekin = 1.77744254090666 | erot = 1.55645173379844 | epot = -12.4672434028093 | etot = -9.13334912810418 +430000 ekin = 1.7686448171393 | erot = 1.60567169371135 | epot = -12.5076656392882 | etot = -9.13334912843752 +431000 ekin = 1.75041443993065 | erot = 1.656556385141 | epot = -12.5403199538331 | etot = -9.13334912876141 +432000 ekin = 1.72143753020943 | erot = 1.70559294341285 | epot = -12.5603796026436 | etot = -9.13334912902135 +433000 ekin = 1.68129756274214 | erot = 1.74934007551085 | epot = -12.5639867674179 | etot = -9.13334912916489 +434000 ekin = 1.63077650979966 | erot = 1.78490039303256 | epot = -12.5490260319869 | etot = -9.13334912915467 +435000 ekin = 1.57198882084486 | erot = 1.81033246556167 | epot = -12.515670415387 | etot = -9.13334912898049 +436000 ekin = 1.50828072851469 | erot = 1.82489908961086 | epot = -12.4665289467905 | etot = -9.13334912866496 +437000 ekin = 1.44388315301224 | erot = 1.82908776307999 | epot = -12.4063200443506 | etot = -9.13334912825842 +438000 ekin = 1.38337900429711 | erot = 1.82441107452547 | epot = -12.3411392066475 | etot = -9.13334912782494 +439000 ekin = 1.33110407576218 | erot = 1.81306694504111 | epot = -12.2775201482279 | etot = -9.13334912742462 +440000 ekin = 1.29061754888995 | erot = 1.797574755084 | epot = -12.221541431074 | etot = -9.1333491271001 +441000 ekin = 1.26434687832149 | erot = 1.7804860060744 | epot = -12.178182011266 | etot = -9.13334912687011 +442000 ekin = 1.25344985037915 | erot = 1.76421040799475 | epot = -12.1510093851077 | etot = -9.13334912673382 +443000 ekin = 1.25787308938395 | erot = 1.7509340047674 | epot = -12.1421562208302 | etot = -9.13334912667889 +444000 ekin = 1.27654491138783 | erot = 1.74256727852053 | epot = -12.1524613166015 | etot = -9.13334912669317 +445000 ekin = 1.30762960642458 | erot = 1.74066161517062 | epot = -12.1816403483642 | etot = -9.13334912676901 +446000 ekin = 1.34878485335209 | erot = 1.74626611357119 | epot = -12.2284000938274 | etot = -9.13334912690415 +447000 ekin = 1.39739993763723 | erot = 1.75974793458104 | epot = -12.2904969993182 | etot = -9.13334912709987 +448000 ekin = 1.45076649190894 | erot = 1.78060717934165 | epot = -12.3647227986027 | etot = -9.13334912735207 +449000 ekin = 1.50623999605352 | erot = 1.80738848344728 | epot = -12.4469776071503 | etot = -9.13334912764947 +450000 ekin = 1.56138908054594 | erot = 1.83773497344371 | epot = -12.5324731819605 | etot = -9.13334912797084 +451000 ekin = 1.61412412964519 | erot = 1.86859865234448 | epot = -12.6160719102763 | etot = -9.13334912828666 +452000 ekin = 1.66280931630107 | erot = 1.896585480364 | epot = -12.6927439252279 | etot = -9.13334912856284 +453000 ekin = 1.70634971637084 | erot = 1.91837476586823 | epot = -12.7580736110105 | etot = -9.13334912877139 +454000 ekin = 1.74423056750362 | erot = 1.93111374790659 | epot = -12.8086934443054 | etot = -9.13334912889515 +455000 ekin = 1.77648988409882 | erot = 1.93270291378201 | epot = -12.8425419268134 | etot = -9.13334912893253 +456000 ekin = 1.80361911556738 | erot = 1.92192628287829 | epot = -12.8588945273419 | etot = -9.1333491288962 +457000 ekin = 1.8264001670622 | erot = 1.89842961389973 | epot = -12.8581789097702 | etot = -9.13334912880823 +458000 ekin = 1.84570455025944 | erot = 1.86259298695776 | epot = -12.8416466659122 | etot = -9.13334912869503 +459000 ekin = 1.86229070170956 | erot = 1.8153534231518 | epot = -12.8109932534391 | etot = -9.13334912857775 +460000 ekin = 1.87663848085872 | erot = 1.75803306182823 | epot = -12.7680206711605 | etot = -9.13334912847359 +461000 ekin = 1.88883864523193 | erot = 1.6921974638434 | epot = -12.7143852374645 | etot = -9.13334912838912 +462000 ekin = 1.89856203652303 | erot = 1.61956678027482 | epot = -12.6514779451224 | etot = -9.13334912832454 +463000 ekin = 1.90510221764477 | erot = 1.54196437877891 | epot = -12.5804157246998 | etot = -9.13334912827614 +464000 ekin = 1.90747686786656 | erot = 1.4612799319853 | epot = -12.5021059280867 | etot = -9.13334912823483 +465000 ekin = 1.9045797735616 | erot = 1.37946070091786 | epot = -12.4173896026653 | etot = -9.1333491281858 +466000 ekin = 1.89536572152326 | erot = 1.29851485172206 | epot = -12.3272297013668 | etot = -9.13334912812148 +467000 ekin = 1.87901831709977 | erot = 1.22048659414433 | epot = -12.23285403928 | etot = -9.13334912803586 +468000 ekin = 1.85509917792058 | erot = 1.14739126284092 | epot = -12.1358395686896 | etot = -9.13334912792812 +469000 ekin = 1.82366605107319 | erot = 1.08110787535124 | epot = -12.0381230542268 | etot = -9.13334912780234 +470000 ekin = 1.7853521607561 | erot = 1.02324127043709 | epot = -11.9419425588574 | etot = -9.13334912766423 +471000 ekin = 1.7414105151338 | erot = 0.974982090043943 | epot = -11.8497417326969 | etot = -9.13334912751916 +472000 ekin = 1.69372019705931 | erot = 0.937000644455253 | epot = -11.7640699688863 | etot = -9.13334912737171 +473000 ekin = 1.6447363277097 | erot = 0.909402534932154 | epot = -11.6874879898691 | etot = -9.13334912722722 +474000 ekin = 1.5973499517736 | erot = 0.891755018431853 | epot = -11.6224540973011 | etot = -9.13334912709562 +475000 ekin = 1.55462885495252 | erot = 0.883174765260568 | epot = -11.5711527472047 | etot = -9.13334912699162 +476000 ekin = 1.51944866261163 | erot = 0.882459888569966 | epot = -11.5352576781134 | etot = -9.1333491269318 +477000 ekin = 1.49408243529036 | erot = 0.888250161717261 | epot = -11.5156817239355 | etot = -9.1333491269279 +478000 ekin = 1.47985622585634 | erot = 0.899197335533166 | epot = -11.5124026883716 | etot = -9.13334912698206 +479000 ekin = 1.47695373952855 | erot = 0.914115348457805 | epot = -11.5244182150803 | etot = -9.13334912709393 +480000 ekin = 1.48439477575462 | erot = 0.932072516621168 | epot = -11.5498164196182 | etot = -9.13334912724239 +481000 ekin = 1.50022741217527 | erot = 0.952423999184411 | epot = -11.5860005387821 | etot = -9.13334912742244 +482000 ekin = 1.52172985963446 | erot = 0.97475421184665 | epot = -11.6298331991077 | etot = -9.13334912762659 +483000 ekin = 1.54567018241534 | erot = 0.998770450814866 | epot = -11.6777897610761 | etot = -9.13334912784592 +484000 ekin = 1.5685861472313 | erot = 1.02419763510865 | epot = -11.7261329104088 | etot = -9.1333491280688 +485000 ekin = 1.58707346955127 | erot = 1.05070585623149 | epot = -11.7711284540624 | etot = -9.13334912827961 +486000 ekin = 1.59807103603154 | erot = 1.07788995424692 | epot = -11.8093101187385 | etot = -9.13334912845999 +487000 ekin = 1.59911980804505 | erot = 1.10529931942179 | epot = -11.8377682560599 | etot = -9.13334912859303 +488000 ekin = 1.58856342116736 | erot = 1.13249736396222 | epot = -11.8544099137967 | etot = -9.13334912866709 +489000 ekin = 1.56566142904791 | erot = 1.15911683125798 | epot = -11.8581273889847 | etot = -9.13334912867881 +490000 ekin = 1.53060268554749 | erot = 1.18488502427328 | epot = -11.8488368384543 | etot = -9.13334912863355 +491000 ekin = 1.48443427069566 | erot = 1.20959914015976 | epot = -11.8273825393281 | etot = -9.13334912847264 +492000 ekin = 1.42930345354542 | erot = 1.23291829593324 | epot = -11.7955708778628 | etot = -9.13334912838418 +493000 ekin = 1.3674956414523 | erot = 1.25438544605066 | epot = -11.7552302157787 | etot = -9.13334912827576 +494000 ekin = 1.30137262988138 | erot = 1.27348228002512 | epot = -11.7082040380618 | etot = -9.13334912815528 +495000 ekin = 1.23360970817057 | erot = 1.28954660636107 | epot = -11.6565054425592 | etot = -9.13334912802759 +496000 ekin = 1.16375548640953 | erot = 1.30023195608579 | epot = -11.5973366205401 | etot = -9.13334917804474 +497000 ekin = 1.02574644939849 | erot = 1.24927230426271 | epot = -11.4083678755035 | etot = -9.13334912184225 +498000 ekin = 1.13339044616365 | erot = 1.24939677704376 | epot = -11.5161363891151 | etot = -9.13334916590768 +499000 ekin = 1.1643476239325 | erot = 1.25864673154937 | epot = -11.5563434800381 | etot = -9.13334912455626 +500000 ekin = 1.16768486506762 | erot = 1.25769344443886 | epot = -11.5587274345815 | etot = -9.13334912507499 +501000 ekin = 1.1755989549752 | erot = 1.2503891544258 | epot = -11.559337234304 | etot = -9.13334912490305 +502000 ekin = 1.18926606273897 | erot = 1.23784323633022 | epot = -11.5604584237503 | etot = -9.13334912468111 +503000 ekin = 1.20982408114902 | erot = 1.22204157664311 | epot = -11.565214782232 | etot = -9.13334912443988 +504000 ekin = 1.23811782736999 | erot = 1.20572865378421 | epot = -11.5771956053585 | etot = -9.13334912420434 +505000 ekin = 1.27460966228739 | erot = 1.19199209322131 | epot = -11.59995087951 | etot = -9.13334912400132 +506000 ekin = 1.31928047819545 | erot = 1.18393687677876 | epot = -11.6365664788295 | etot = -9.13334912385525 +507000 ekin = 1.3715770090045 | erot = 1.18435118386581 | epot = -11.6892773166538 | etot = -9.13334912378344 +508000 ekin = 1.43042502721483 | erot = 1.19541187481579 | epot = -11.7591860258242 | etot = -9.13334912379356 +509000 ekin = 1.49431413372792 | erot = 1.21846596295654 | epot = -11.846129220568 | etot = -9.13334912388354 +510000 ekin = 1.56143815899919 | erot = 1.25390781315394 | epot = -11.9486950961969 | etot = -9.13334912404381 +511000 ekin = 1.62985405359467 | erot = 1.30115550673995 | epot = -12.0643586845959 | etot = -9.13334912426124 +512000 ekin = 1.69760948238373 | erot = 1.35871536004307 | epot = -12.1896739669509 | etot = -9.1333491245241 +513000 ekin = 1.76279412854719 | erot = 1.42431355746776 | epot = -12.32045681084 | etot = -9.13334912482506 +514000 ekin = 1.82349978434154 | erot = 1.49507387317791 | epot = -12.4519227826782 | etot = -9.13334912515872 +515000 ekin = 1.87772649131677 | erot = 1.56773414236142 | epot = -12.5788097591923 | etot = -9.1333491255141 +516000 ekin = 1.92332299298482 | erot = 1.63891274675915 | epot = -12.69558486561 | etot = -9.13334912586601 +517000 ekin = 1.95805681102052 | erot = 1.70543998934056 | epot = -12.7968459265345 | etot = -9.1333491261734 +518000 ekin = 1.97984991947006 | erot = 1.76473849815274 | epot = -12.8779375440109 | etot = -9.1333491263881 +519000 ekin = 1.98711819296696 | erot = 1.81518192784922 | epot = -12.9356492472873 | etot = -9.13334912647111 +520000 ekin = 1.97908911077209 | erot = 1.85632478175102 | epot = -12.9687630189357 | etot = -9.13334912641256 +521000 ekin = 1.95594858056403 | erot = 1.88892760796725 | epot = -12.978225314758 | etot = -9.13334912622669 +522000 ekin = 1.91881161738194 | erot = 1.91475582237519 | epot = -12.9669165657085 | etot = -9.1333491259514 +523000 ekin = 1.86954045343306 | erot = 1.93620351350347 | epot = -12.9390930925726 | etot = -9.13334912563611 +524000 ekin = 1.81047332181718 | erot = 1.95582271022186 | epot = -12.8996451573712 | etot = -9.13334912533215 +525000 ekin = 1.74413482435723 | erot = 1.97582576721634 | epot = -12.8533097166606 | etot = -9.13334912508703 +526000 ekin = 1.67297434024948 | erot = 1.99761678040473 | epot = -12.8039402455928 | etot = -9.13334912493856 +527000 ekin = 1.59916865616217 | erot = 2.02141684187625 | epot = -12.7539346229455 | etot = -9.13334912490706 +528000 ekin = 1.52452149634667 | erot = 2.04605877912579 | epot = -12.7039294004615 | etot = -9.13334912498898 +529000 ekin = 1.4504814163804 | erot = 2.06903286947785 | epot = -12.6528634110109 | etot = -9.13334912515263 +530000 ekin = 1.37827485203354 | erot = 2.08683821123061 | epot = -12.5984621886057 | etot = -9.1333491253415 +531000 ekin = 1.30911544825154 | erot = 2.09562136598167 | epot = -12.53808593972 | etot = -9.13334912548683 +532000 ekin = 1.24441932206878 | erot = 2.09198653946278 | epot = -12.4697549870582 | etot = -9.13334912552664 +533000 ekin = 1.18594679653148 | erot = 2.07377924595488 | epot = -12.3930751679106 | etot = -9.13334912542429 +534000 ekin = 1.13581312461376 | erot = 2.04062941960208 | epot = -12.3097916693946 | etot = -9.13334912517874 +535000 ekin = 1.09635528031422 | erot = 1.99411201499615 | epot = -12.2238164201335 | etot = -9.13334912482314 +536000 ekin = 1.06988655695605 | erot = 1.93750945181515 | epot = -12.1407451331851 | etot = -9.13334912441391 +537000 ekin = 1.05839509271265 | erot = 1.87547351818717 | epot = -12.0672177348934 | etot = -9.1333491239936 +538000 ekin = 1.06323891385521 | erot = 1.81331424698605 | epot = -12.0099022845203 | etot = -9.13334912367902 +539000 ekin = 1.08487929969981 | erot = 1.75562392314816 | epot = -11.9738523463418 | etot = -9.13334912349383 +540000 ekin = 1.12268189022981 | erot = 1.70611667318581 | epot = -11.9621476868903 | etot = -9.13334912347465 +541000 ekin = 1.17481105395874 | erot = 1.66717481230911 | epot = -11.9753349899066 | etot = -9.13334912363877 +542000 ekin = 1.23824417790952 | erot = 1.63956314455245 | epot = -12.0111564464417 | etot = -9.13334912397975 +543000 ekin = 1.30892832432068 | erot = 1.62236761446663 | epot = -12.0646450632504 | etot = -9.13334912446311 +544000 ekin = 1.38208514507537 | erot = 1.61318872881518 | epot = -12.1286229989214 | etot = -9.1333491250308 +545000 ekin = 1.45263801176084 | erot = 1.60857948401539 | epot = -12.1945666213831 | etot = -9.1333491256069 +546000 ekin = 1.51570974605567 | erot = 1.60467377472626 | epot = -12.2537326468929 | etot = -9.133349126111 +547000 ekin = 1.56711452712117 | erot = 1.59788800381426 | epot = -12.2983516574103 | etot = -9.13334912647489 +548000 ekin = 1.60376221827898 | erot = 1.58554162816415 | epot = -12.3226529730993 | etot = -9.13334912665618 +549000 ekin = 1.6239104162608 | erot = 1.56625626420984 | epot = -12.3235158071168 | etot = -9.13334912664616 +550000 ekin = 1.62723358008838 | erot = 1.54012357328336 | epot = -12.3007062798175 | etot = -9.13334912644577 +551000 ekin = 1.61471889891529 | erot = 1.50851459570431 | epot = -12.2565826207644 | etot = -9.13334912614485 +552000 ekin = 1.58843016682267 | erot = 1.47348936383955 | epot = -12.1952686564325 | etot = -9.13334912577033 +553000 ekin = 1.55120098109845 | erot = 1.43753302718781 | epot = -12.122083133656 | etot = -9.13334912536972 +554000 ekin = 1.50631636213089 | erot = 1.40318755322937 | epot = -12.0428530403387 | etot = -9.13334912497846 +555000 ekin = 1.4572287898642 | erot = 1.37279698199754 | epot = -11.9633748964818 | etot = -9.13334912462009 +556000 ekin = 1.40732293285075 | erot = 1.3483759063889 | epot = -11.8890479635463 | etot = -9.13334912430663 +557000 ekin = 1.35973750772758 | erot = 1.33157707038824 | epot = -11.8246637021589 | etot = -9.13334912404312 +558000 ekin = 1.31723590732834 | erot = 1.32371628032663 | epot = -11.7743013114869 | etot = -9.13334912383197 +559000 ekin = 1.28211028309013 | erot = 1.32580526483731 | epot = -11.741264671604 | etot = -9.1333491236766 +560000 ekin = 1.25610590404742 | erot = 1.33855626265929 | epot = -11.7280112902901 | etot = -9.13334912358343 +561000 ekin = 1.24035844263181 | erot = 1.36234138770408 | epot = -11.7360489538967 | etot = -9.13334912356079 +562000 ekin = 1.23534624012527 | erot = 1.39711468447578 | epot = -11.7658100482175 | etot = -9.13334912361642 +563000 ekin = 1.24087113988324 | erot = 1.44233150298486 | epot = -11.8165517666192 | etot = -9.13334912375111 +564000 ekin = 1.25609129142956 | erot = 1.4969187586782 | epot = -11.8863591740616 | etot = -9.13334912395381 +565000 ekin = 1.27963015842528 | erot = 1.55937933471346 | epot = -11.9723586173274 | etot = -9.13334912418865 +566000 ekin = 1.30976945418407 | erot = 1.62795664726333 | epot = -12.0710752258958 | etot = -9.13334912444839 +567000 ekin = 1.344698735113 | erot = 1.70073738337239 | epot = -12.1787852431764 | etot = -9.13334912469102 +568000 ekin = 1.38275779930764 | erot = 1.77591787230402 | epot = -12.2920247965167 | etot = -9.13334912490504 +569000 ekin = 1.42260294142294 | erot = 1.85183127902069 | epot = -12.4077833455384 | etot = -9.1333491250948 +570000 ekin = 1.46311433096022 | erot = 1.92670412004672 | epot = -12.5231675763748 | etot = -9.13334912536789 +571000 ekin = 1.50327753328857 | erot = 1.99853100880341 | epot = -12.6351576677733 | etot = -9.13334912568128 +572000 ekin = 1.54192966726581 | erot = 2.06497613729518 | epot = -12.7402549304361 | etot = -9.13334912587511 +573000 ekin = 1.57823855406838 | erot = 2.12427016696112 | epot = -12.835857846987 | etot = -9.13334912595753 +574000 ekin = 1.61207502224081 | erot = 2.17570201380447 | epot = -12.9211261619157 | etot = -9.13334912587043 +575000 ekin = 1.64402582173477 | erot = 2.22028441013993 | epot = -12.9976593575004 | etot = -9.13334912562575 +576000 ekin = 1.67538587678027 | erot = 2.26042238856247 | epot = -13.0691573906338 | etot = -9.13334912529101 +577000 ekin = 1.70789209378595 | erot = 2.29915883242291 | epot = -13.1404000511767 | etot = -9.13334912496781 +578000 ekin = 1.74326819508035 | erot = 2.33909725076145 | epot = -13.2157145705905 | etot = -9.13334912474872 +579000 ekin = 1.7827223183793 | erot = 2.38182643841946 | epot = -13.2978978814936 | etot = -9.13334912469486 +580000 ekin = 1.82652189372618 | erot = 2.42751679139504 | epot = -13.3873878099544 | etot = -9.13334912483318 +581000 ekin = 1.87370675175069 | erot = 2.47480205693684 | epot = -13.4818579338617 | etot = -9.13334912517416 +582000 ekin = 1.92197052578215 | erot = 2.52092715153037 | epot = -13.5762468029727 | etot = -9.13334912566015 +583000 ekin = 1.96774925896673 | erot = 2.56227660801418 | epot = -13.6633749932215 | etot = -9.13334912624057 +584000 ekin = 2.0065737454006 | erot = 2.59498886542612 | epot = -13.7349117376471 | etot = -9.13334912682034 +585000 ekin = 2.03371871575598 | erot = 2.61566274200138 | epot = -13.7827305850398 | etot = -9.1333491272824 +586000 ekin = 2.04507827703247 | erot = 2.62214006251252 | epot = -13.8005674670615 | etot = -9.13334912751656 +587000 ekin = 2.03806243485687 | erot = 2.6141199488886 | epot = -13.7855315112053 | etot = -9.13334912745978 +588000 ekin = 2.01223115184467 | erot = 2.59335030111899 | epot = -13.7389305800891 | etot = -9.13334912712544 +589000 ekin = 1.96942837554751 | erot = 2.56324673362657 | epot = -13.6660242357784 | etot = -9.13334912660433 +590000 ekin = 1.91334419959251 | erot = 2.52801524733212 | epot = -13.5747085729566 | etot = -9.13334912603195 +591000 ekin = 1.84865383331094 | erot = 2.49158313368622 | epot = -13.4735860925327 | etot = -9.13334912553558 +592000 ekin = 1.78006004420174 | erot = 2.45674050608108 | epot = -13.370149675468 | etot = -9.13334912518518 +593000 ekin = 1.71159279762799 | erot = 2.42478693108793 | epot = -13.2697288536947 | etot = -9.13334912497879 +594000 ekin = 1.6463494640605 | erot = 2.39569805900865 | epot = -13.1753966479402 | etot = -9.13334912487103 +595000 ekin = 1.58659479949651 | erot = 2.36854432556728 | epot = -13.088488249883 | etot = -9.13334912481918 +596000 ekin = 1.53398103552138 | erot = 2.34182175784987 | epot = -13.0091519181817 | etot = -9.13334912481045 +597000 ekin = 1.48969441623305 | erot = 2.31355286210216 | epot = -12.9365964031866 | etot = -9.13334912485139 +598000 ekin = 1.45449014891121 | erot = 2.28129539495559 | epot = -12.8691346688093 | etot = -9.13334912494246 +599000 ekin = 1.42868283606617 | erot = 2.24230571379428 | epot = -12.8043376749212 | etot = -9.1333491250608 +600000 ekin = 1.41215819513413 | erot = 2.19421771508927 | epot = -12.7397250351208 | etot = -9.13334912489744 +601000 ekin = 1.40437980064227 | erot = 2.13675092848109 | epot = -12.674479854184 | etot = -9.1333491250606 +602000 ekin = 1.4044246685369 | erot = 2.06863595764279 | epot = -12.6064097512979 | etot = -9.13334912511825 +603000 ekin = 1.41112302449957 | erot = 1.98998056957538 | epot = -12.5344527191462 | etot = -9.13334912507128 +604000 ekin = 1.42310135152474 | erot = 1.90274524322857 | epot = -12.4591957196977 | etot = -9.13334912494436 +605000 ekin = 1.43883447822767 | erot = 1.81030632011133 | epot = -12.3824899231105 | etot = -9.13334912477148 +606000 ekin = 1.45673760095441 | erot = 1.71684240504894 | epot = -12.3069291305871 | etot = -9.1333491245837 +607000 ekin = 1.47529863713372 | erot = 1.62672298753086 | epot = -12.2353707490674 | etot = -9.13334912440278 +608000 ekin = 1.49323166610551 | erot = 1.54399943869127 | epot = -12.1705802290369 | etot = -9.1333491242401 +609000 ekin = 1.50961256615932 | erot = 1.47208306433965 | epot = -12.1150447546085 | etot = -9.13334912410951 +610000 ekin = 1.52396039431504 | erot = 1.41350705715129 | epot = -12.0708165754609 | etot = -9.13334912399459 +611000 ekin = 1.53622860047253 | erot = 1.36992443741221 | epot = -12.0395021618086 | etot = -9.13334912392381 +612000 ekin = 1.54668536626352 | erot = 1.3420536287302 | epot = -12.022088118904 | etot = -9.13334912391032 +613000 ekin = 1.55571309695795 | erot = 1.32960894335998 | epot = -12.0186711642892 | etot = -9.13334912397123 +614000 ekin = 1.56356369221823 | erot = 1.33131277562582 | epot = -12.0282255919648 | etot = -9.1333491241207 +615000 ekin = 1.57013881826772 | erot = 1.34494539761769 | epot = -12.0484333402228 | etot = -9.1333491243374 +616000 ekin = 1.57485681904011 | erot = 1.36757312206254 | epot = -12.0757790657607 | etot = -9.13334912465809 +617000 ekin = 1.57672646781302 | erot = 1.39546251366762 | epot = -12.1055381065033 | etot = -9.13334912502266 +618000 ekin = 1.57456346737885 | erot = 1.42448013453559 | epot = -12.1323927272923 | etot = -9.13334912537787 +619000 ekin = 1.56732946470188 | erot = 1.45059208152766 | epot = -12.1512706718918 | etot = -9.13334912566229 +620000 ekin = 1.55451321753947 | erot = 1.47039334455551 | epot = -12.1582556879147 | etot = -9.13334912581971 +621000 ekin = 1.53644782338443 | erot = 1.48161304590915 | epot = -12.1514099951067 | etot = -9.13334912581315 +622000 ekin = 1.51447783518411 | erot = 1.48347710481868 | epot = -12.1313040656377 | etot = -9.13334912563487 +623000 ekin = 1.4909296073309 | erot = 1.47683215248821 | epot = -12.1011108851279 | etot = -9.13334912530878 +624000 ekin = 1.46886130170089 | erot = 1.46422198591475 | epot = -12.0664324125264 | etot = -9.13334912491077 +625000 ekin = 1.45155188812702 | erot = 1.44918251594185 | epot = -12.034083528553 | etot = -9.1333491244841 +626000 ekin = 1.44224748157969 | erot = 1.43533399591641 | epot = -12.0109306015691 | etot = -9.13334912407302 +627000 ekin = 1.44381530880042 | erot = 1.42638005354647 | epot = -12.003544486083 | etot = -9.13334912373614 +628000 ekin = 1.4583308162018 | erot = 1.42560824875086 | epot = -12.0172881884907 | etot = -9.13334912353806 +629000 ekin = 1.48676985537134 | erot = 1.43535417576979 | epot = -12.0554731546297 | etot = -9.13334912348854 +630000 ekin = 1.52866417049231 | erot = 1.45689184513358 | epot = -12.1189051392522 | etot = -9.13334912362626 +631000 ekin = 1.58193413339033 | erot = 1.49015054897492 | epot = -12.2054338063838 | etot = -9.1333491240185 +632000 ekin = 1.64234851055789 | erot = 1.53357750658868 | epot = -12.3092751416895 | etot = -9.13334912454295 +633000 ekin = 1.70466841197193 | erot = 1.58426390210063 | epot = -12.4222814392228 | etot = -9.13334912515021 +634000 ekin = 1.76318354699534 | erot = 1.63860587790572 | epot = -12.5351385506359 | etot = -9.13334912573484 +635000 ekin = 1.81242625034957 | erot = 1.6930662732065 | epot = -12.6388416497418 | etot = -9.13334912618573 +636000 ekin = 1.84805557838285 | erot = 1.74492785470072 | epot = -12.7263325594988 | etot = -9.13334912641528 +637000 ekin = 1.86755595284879 | erot = 1.79286465559239 | epot = -12.7937697348522 | etot = -9.13334912641101 +638000 ekin = 1.87047357468901 | erot = 1.83697965057398 | epot = -12.8408023514706 | etot = -9.13334912620759 +639000 ekin = 1.85817220593361 | erot = 1.87849437006589 | epot = -12.8700157018816 | etot = -9.13334912588206 +640000 ekin = 1.83325502874958 | erot = 1.91930247136563 | epot = -12.885906625629 | etot = -9.13334912551383 +641000 ekin = 1.79889805051541 | erot = 1.96149522932208 | epot = -12.8937424049962 | etot = -9.13334912515873 +642000 ekin = 1.75833330344853 | erot = 2.00701454517116 | epot = -12.8986969734754 | etot = -9.13334912485567 +643000 ekin = 1.7145240073858 | erot = 2.05742054585042 | epot = -12.9052936778327 | etot = -9.13334912459647 +644000 ekin = 1.67006045206594 | erot = 2.11379950766605 | epot = -12.9172090841632 | etot = -9.13334912443116 +645000 ekin = 1.6271016919367 | erot = 2.17652829047733 | epot = -12.9369791067725 | etot = -9.13334912435849 +646000 ekin = 1.58731920571063 | erot = 2.24499987972293 | epot = -12.9656682098048 | etot = -9.13334912437124 +647000 ekin = 1.55192879849992 | erot = 2.31774723145711 | epot = -13.0030251544506 | etot = -9.1333491244936 +648000 ekin = 1.52155547404462 | erot = 2.39216849405107 | epot = -13.0470730928249 | etot = -9.13334912472924 +649000 ekin = 1.49615701172559 | erot = 2.46459269466501 | epot = -13.0940988314669 | etot = -9.13334912507634 +650000 ekin = 1.47495820408152 | erot = 2.53042613107585 | epot = -13.1387334606775 | etot = -9.13334912552013 +651000 ekin = 1.45644758275942 | erot = 2.58442104122347 | epot = -13.1742177500117 | etot = -9.13334912602884 +652000 ekin = 1.43848054670144 | erot = 2.62109720356023 | epot = -13.1929268768094 | etot = -9.13334912654773 +653000 ekin = 1.41853538646796 | erot = 2.63533318879136 | epot = -13.1872177022577 | etot = -9.13334912699843 +654000 ekin = 1.39414099594742 | erot = 2.6231144598761 | epot = -13.1506045831159 | etot = -9.13334912729234 +655000 ekin = 1.36342278664596 | erot = 2.58232798191637 | epot = -13.079099895894 | etot = -9.13334912733166 +656000 ekin = 1.32754554560004 | erot = 2.5134399730674 | epot = -12.9743346448115 | etot = -9.13334912614407 +657000 ekin = 1.0773875979354 | erot = 2.44669612963344 | epot = -12.6574327808031 | etot = -9.1333490532343 +658000 ekin = 1.00652014229837 | erot = 2.49084781646746 | epot = -12.6307170433245 | etot = -9.1333490845587 +659000 ekin = 1.0724008501772 | erot = 2.42929901831599 | epot = -12.6350489837806 | etot = -9.13334911528737 +660000 ekin = 1.09381648980751 | erot = 2.30102308261678 | epot = -12.5281886879207 | etot = -9.13334911549642 +661000 ekin = 1.11701334337948 | erot = 2.16959631554218 | epot = -12.4199587738168 | etot = -9.13334911489519 +662000 ekin = 1.14263894057925 | erot = 2.04231481245762 | epot = -12.3183028674869 | etot = -9.13334911444999 +663000 ekin = 1.17093665277013 | erot = 1.92510458369694 | epot = -12.2293903506443 | etot = -9.13334911417719 +664000 ekin = 1.20146324496735 | erot = 1.82207009510847 | epot = -12.1568824541656 | etot = -9.13334911408975 +665000 ekin = 1.23289032447861 | erot = 1.73564836427598 | epot = -12.1018878027966 | etot = -9.13334911404202 +666000 ekin = 1.2634046445509 | erot = 1.66702592668068 | epot = -12.0637796854962 | etot = -9.13334911426459 +667000 ekin = 1.29102574814457 | erot = 1.61488086820359 | epot = -12.0392557309122 | etot = -9.13334911456403 +668000 ekin = 1.31376054134788 | erot = 1.57649712773579 | epot = -12.0236067839909 | etot = -9.13334911490723 +669000 ekin = 1.32989404565327 | erot = 1.54828621181468 | epot = -12.0115293726975 | etot = -9.13334911522951 +670000 ekin = 1.33826340890624 | erot = 1.52640844797349 | epot = -11.9980209723658 | etot = -9.13334911548607 +671000 ekin = 1.33847461323227 | erot = 1.50724764864701 | epot = -11.9790713775213 | etot = -9.13334911564201 +672000 ekin = 1.3310196955457 | erot = 1.48781306139119 | epot = -11.9521818726164 | etot = -9.13334911567954 +673000 ekin = 1.31737035051081 | erot = 1.46610228052956 | epot = -11.916821746603 | etot = -9.13334911556259 +674000 ekin = 1.29992521798111 | erot = 1.44131241760667 | epot = -11.8745867509648 | etot = -9.13334911537702 +675000 ekin = 1.28129254582443 | erot = 1.41347048294432 | epot = -11.8281121439055 | etot = -9.13334911513675 +676000 ekin = 1.26413925333674 | erot = 1.38336835396468 | epot = -11.780856722188 | etot = -9.13334911488654 +677000 ekin = 1.25080949629945 | erot = 1.35227525692334 | epot = -11.7364338679145 | etot = -9.13334911469175 +678000 ekin = 1.24240325883856 | erot = 1.32122246363524 | epot = -11.6969748370321 | etot = -9.13334911455833 +679000 ekin = 1.23935164124742 | erot = 1.2912444646096 | epot = -11.6639452203564 | etot = -9.1333491144994 +680000 ekin = 1.24151057851686 | erot = 1.26358348831183 | epot = -11.638443181175 | etot = -9.13334911434632 +681000 ekin = 1.24810791985327 | erot = 1.2399896630032 | epot = -11.6214466973226 | etot = -9.13334911446615 +682000 ekin = 1.25738088472489 | erot = 1.22073219170612 | epot = -11.6114621910613 | etot = -9.13334911463026 +683000 ekin = 1.26715254864019 | erot = 1.2055490969498 | epot = -11.6060507604005 | etot = -9.13334911481056 +684000 ekin = 1.27521936884227 | erot = 1.1939299525669 | epot = -11.6024984363882 | etot = -9.13334911497905 +685000 ekin = 1.27965818657898 | erot = 1.18525667281205 | epot = -11.5982639744954 | etot = -9.13334911510434 +686000 ekin = 1.27906445706477 | erot = 1.17887846190965 | epot = -11.5912920341658 | etot = -9.13334911519141 +687000 ekin = 1.27268261753878 | erot = 1.17407129022315 | epot = -11.5801030230226 | etot = -9.13334911526067 +688000 ekin = 1.26041914406529 | erot = 1.17007604783625 | epot = -11.5638443071302 | etot = -9.13334911522864 +689000 ekin = 1.24287938495418 | erot = 1.16656725574487 | epot = -11.542795755857 | etot = -9.1333491151579 +690000 ekin = 1.22118240404812 | erot = 1.16336387131318 | epot = -11.5178953904215 | etot = -9.1333491150602 +691000 ekin = 1.19679867225218 | erot = 1.1603733923323 | epot = -11.4905211795315 | etot = -9.13334911494706 +692000 ekin = 1.17139142555508 | erot = 1.15758648593198 | epot = -11.4623270263156 | etot = -9.13334911482852 +693000 ekin = 1.14685376597351 | erot = 1.15519232867503 | epot = -11.43539520919 | etot = -9.13334911454148 +694000 ekin = 1.12537035278837 | erot = 1.15368599836397 | epot = -11.412405465606 | etot = -9.13334911445361 +695000 ekin = 1.10824764597647 | erot = 1.15324052660653 | epot = -11.3948372869662 | etot = -9.13334911438318 +696000 ekin = 1.09641524899318 | erot = 1.15407441364792 | epot = -11.3838387769767 | etot = -9.13334911433562 +697000 ekin = 1.09040706959969 | erot = 1.15645735234579 | epot = -11.3802135362638 | etot = -9.13334911431836 +698000 ekin = 1.09030542376423 | erot = 1.16063392710817 | epot = -11.3842884652019 | etot = -9.13334911432953 +699000 ekin = 1.09552536142149 | erot = 1.16669639941964 | epot = -11.3955708752043 | etot = -9.13334911436317 +700000 ekin = 1.10527379803376 | erot = 1.17478862116044 | epot = -11.413411533631 | etot = -9.13334911443681 +701000 ekin = 1.11851271408306 | erot = 1.18492470948339 | epot = -11.4367865380917 | etot = -9.13334911452528 +702000 ekin = 1.13395549372905 | erot = 1.19694667251844 | epot = -11.4642512808785 | etot = -9.13334911463097 +703000 ekin = 1.15018285433436 | erot = 1.2105705597151 | epot = -11.4941025287949 | etot = -9.13334911474541 +704000 ekin = 1.16576673458005 | erot = 1.22535908060259 | epot = -11.524474930041 | etot = -9.13334911485839 +705000 ekin = 1.1793891550362 | erot = 1.24076765314177 | epot = -11.5535059231369 | etot = -9.13334911495895 +706000 ekin = 1.18994261306461 | erot = 1.25622348494723 | epot = -11.5795152130483 | etot = -9.13334911503649 +707000 ekin = 1.19660107195649 | erot = 1.27122780267428 | epot = -11.601177989713 | etot = -9.13334911508226 +708000 ekin = 1.19885615186834 | erot = 1.28546332267772 | epot = -11.617668589637 | etot = -9.13334911509095 +709000 ekin = 1.19651981509624 | erot = 1.29888532038569 | epot = -11.6287542505429 | etot = -9.13334911506102 +710000 ekin = 1.1896995749728 | erot = 1.31177606554515 | epot = -11.6348247555135 | etot = -9.13334911499554 +711000 ekin = 1.17875387602993 | erot = 1.32474791483259 | epot = -11.6368509057646 | etot = -9.1333491149021 +712000 ekin = 1.16423391784039 | erot = 1.33868945229385 | epot = -11.6362724849257 | etot = -9.13334911479148 +713000 ekin = 1.14681758773241 | erot = 1.35466305350979 | epot = -11.634829755921 | etot = -9.13334911467886 +714000 ekin = 1.12724173590803 | erot = 1.37373509014099 | epot = -11.6343259406274 | etot = -9.13334911457843 +715000 ekin = 1.10624050750102 | erot = 1.39681075797783 | epot = -11.636400379983 | etot = -9.13334911450419 +716000 ekin = 1.08449847089099 | erot = 1.42446438144571 | epot = -11.642311966804 | etot = -9.13334911446735 +717000 ekin = 1.06262586730388 | erot = 1.45678801963117 | epot = -11.6527630014097 | etot = -9.13334911447468 +718000 ekin = 1.0411605651787 | erot = 1.49328580499053 | epot = -11.6677954846958 | etot = -9.13334911452653 +719000 ekin = 1.02059756446753 | erot = 1.53283565406685 | epot = -11.6867823331507 | etot = -9.13334911461631 +720000 ekin = 1.00144276091413 | erot = 1.57373478107905 | epot = -11.7085266567238 | etot = -9.13334911473058 +721000 ekin = 0.984282698240148 | erot = 1.61383653731177 | epot = -11.7314683504017 | etot = -9.13334911484982 +722000 ekin = 0.969856334574313 | erot = 1.65076935458844 | epot = -11.7539748041187 | etot = -9.13334911495596 +723000 ekin = 0.959109074095741 | erot = 1.68219090540859 | epot = -11.7746490945272 | etot = -9.1333491150229 +724000 ekin = 0.953206498551791 | erot = 1.70610525280311 | epot = -11.7926608663937 | etot = -9.13334911503875 +725000 ekin = 0.953487871457924 | erot = 1.72112406445268 | epot = -11.8079610509099 | etot = -9.13334911499929 +726000 ekin = 0.961348420447912 | erot = 1.72664218756335 | epot = -11.8213397229241 | etot = -9.1333491149128 +727000 ekin = 0.97805518699853 | erot = 1.72290320032706 | epot = -11.8343075021228 | etot = -9.13334911479718 +728000 ekin = 1.0045258249759 | erot = 1.71095374107079 | epot = -11.8488286807208 | etot = -9.1333491146741 +729000 ekin = 1.04110137579816 | erot = 1.69252215340752 | epot = -11.8669726437755 | etot = -9.13334911456981 +730000 ekin = 1.08735958690232 | erot = 1.66981008957876 | epot = -11.8905187909885 | etot = -9.13334911450745 +731000 ekin = 1.14200418374975 | erot = 1.64524141705888 | epot = -11.9205947153133 | etot = -9.13334911450468 +732000 ekin = 1.20285318014156 | erot = 1.62119095712991 | epot = -11.9573932518439 | etot = -9.13334911457242 +733000 ekin = 1.26692596391395 | erot = 1.5997652890977 | epot = -12.0000403677157 | etot = -9.13334911470405 +734000 ekin = 1.3306440641792 | erot = 1.58254289880402 | epot = -12.0465360778929 | etot = -9.13334911490972 +735000 ekin = 1.3901348438841 | erot = 1.57032898633128 | epot = -12.0938129453762 | etot = -9.13334911516082 +736000 ekin = 1.44157509139514 | erot = 1.56317476788492 | epot = -12.1380989747094 | etot = -9.1333491154293 +737000 ekin = 1.48157845589663 | erot = 1.56044545881387 | epot = -12.1753730303891 | etot = -9.13334911567864 +738000 ekin = 1.50757504378022 | erot = 1.56100911666954 | epot = -12.2019332763196 | etot = -9.13334911586983 +739000 ekin = 1.51813561812344 | erot = 1.56352092529404 | epot = -12.2150056593848 | etot = -9.13334911596734 +740000 ekin = 1.51318914849279 | erot = 1.56675183784976 | epot = -12.2132901022895 | etot = -9.13334911594693 +741000 ekin = 1.494088658301 | erot = 1.56989906103947 | epot = -12.1973368351411 | etot = -9.13334911580064 +742000 ekin = 1.46350061535639 | erot = 1.57280025700594 | epot = -12.1696499879049 | etot = -9.13334911554256 +743000 ekin = 1.42512524133893 | erot = 1.57593310600626 | epot = -12.1344074625137 | etot = -9.13334911516847 +744000 ekin = 1.38338487585334 | erot = 1.5805436127817 | epot = -12.0972776034334 | etot = -9.1333491147984 +745000 ekin = 1.34281951274038 | erot = 1.58823582840455 | epot = -12.0644044556013 | etot = -9.13334911445635 +746000 ekin = 1.30747334765451 | erot = 1.60047096980636 | epot = -12.0412934316595 | etot = -9.13334911419865 +747000 ekin = 1.28046646005545 | erot = 1.61821768665577 | epot = -12.0320332608048 | etot = -9.13334911409364 +748000 ekin = 1.2636795592375 | erot = 1.64132893143221 | epot = -12.0383576048404 | etot = -9.13334911417067 +749000 ekin = 1.2574293442015 | erot = 1.66831440024257 | epot = -12.0590928588826 | etot = -9.1333491144385 +750000 ekin = 1.26047795507978 | erot = 1.69628448614573 | epot = -12.090111556077 | etot = -9.13334911485146 +751000 ekin = 1.27026186447295 | erot = 1.72133386885839 | epot = -12.1249448486719 | etot = -9.13334911534054 +752000 ekin = 1.28339547086523 | erot = 1.73919075505692 | epot = -12.1559353417316 | etot = -9.13334911580946 +753000 ekin = 1.29635957466786 | erot = 1.74596876191851 | epot = -12.1756774528061 | etot = -9.13334911621977 +754000 ekin = 1.30599158741058 | erot = 1.73885024063263 | epot = -12.1781909444319 | etot = -9.13334911638871 +755000 ekin = 1.31024888116237 | erot = 1.71683511468117 | epot = -12.1604331121855 | etot = -9.13334911634191 +756000 ekin = 1.30846938321599 | erot = 1.68097972249568 | epot = -12.122798221804 | etot = -9.13334911609235 +757000 ekin = 1.30124985041447 | erot = 1.63419006476499 | epot = -12.0687890308692 | etot = -9.1333491156897 +758000 ekin = 1.29019641090577 | erot = 1.58073563388991 | epot = -12.0042811600005 | etot = -9.13334911520485 +759000 ekin = 1.27761222227675 | erot = 1.52554636406469 | epot = -11.9365077010407 | etot = -9.13334911469927 +760000 ekin = 1.26609069506809 | erot = 1.47348693038545 | epot = -11.8729267397129 | etot = -9.1333491142594 +761000 ekin = 1.25808964011679 | erot = 1.4286955046248 | epot = -11.8201342586658 | etot = -9.13334911392424 +762000 ekin = 1.25572222200592 | erot = 1.39407442311272 | epot = -11.783145758868 | etot = -9.13334911374938 +763000 ekin = 1.26054534569765 | erot = 1.37090045944091 | epot = -11.7647949188348 | etot = -9.13334911369624 +764000 ekin = 1.27353435439959 | erot = 1.35887199086233 | epot = -11.7657554590542 | etot = -9.13334911379228 +765000 ekin = 1.29496682599886 | erot = 1.35616457698051 | epot = -11.7844805169728 | etot = -9.13334911399346 +766000 ekin = 1.32454629042167 | erot = 1.35977679502717 | epot = -11.8176721997125 | etot = -9.1333491142637 +767000 ekin = 1.36163954271813 | erot = 1.36618632223691 | epot = -11.8611749795106 | etot = -9.13334911455553 +768000 ekin = 1.40531019892548 | erot = 1.37181010083209 | epot = -11.9104694145872 | etot = -9.13334911482959 +769000 ekin = 1.45446512869009 | erot = 1.37353498051008 | epot = -11.9613492242412 | etot = -9.133349115041 +770000 ekin = 1.50793050152268 | erot = 1.36921125649596 | epot = -12.0104908732554 | etot = -9.13334911523675 +771000 ekin = 1.56389616693286 | erot = 1.35775090660939 | epot = -12.0549961888008 | etot = -9.13334911525855 +772000 ekin = 1.62113703504456 | erot = 1.33970323504921 | epot = -12.0941893852832 | etot = -9.1333491151894 +773000 ekin = 1.67872851569461 | erot = 1.31702982988939 | epot = -12.1291074606468 | etot = -9.13334911506284 +774000 ekin = 1.73569257108714 | erot = 1.29264163250421 | epot = -12.1616833185143 | etot = -9.13334911492296 +775000 ekin = 1.79085656133396 | erot = 1.26988000052048 | epot = -12.1940856766665 | etot = -9.13334911481206 +776000 ekin = 1.84276100467974 | erot = 1.25197534038132 | epot = -12.2280854598203 | etot = -9.13334911475925 +777000 ekin = 1.88967118603443 | erot = 1.24159765891606 | epot = -12.2646179597232 | etot = -9.13334911477269 +778000 ekin = 1.92971622260319 | erot = 1.2405758321466 | epot = -12.3036411695912 | etot = -9.13334911484138 +779000 ekin = 1.96113164254476 | erot = 1.24980912493539 | epot = -12.3442898824213 | etot = -9.13334911494117 +780000 ekin = 1.98254203385816 | erot = 1.26932045667053 | epot = -12.385211605573 | etot = -9.13334911504432 +781000 ekin = 1.99321406405247 | erot = 1.29840823518634 | epot = -12.424971414369 | etot = -9.13334911513024 +782000 ekin = 1.99321095940316 | erot = 1.33580885492091 | epot = -12.4623689295127 | etot = -9.13334911518861 +783000 ekin = 1.98342491293014 | erot = 1.37983642298321 | epot = -12.4966104511316 | etot = -9.13334911521824 +784000 ekin = 1.96551238429564 | erot = 1.42849371621145 | epot = -12.5273552156776 | etot = -9.13334911517052 +785000 ekin = 1.94195910111626 | erot = 1.47961348821668 | epot = -12.5549217044948 | etot = -9.13334911516186 +786000 ekin = 1.91549982325751 | erot = 1.53087711626559 | epot = -12.5797260546598 | etot = -9.13334911513665 +787000 ekin = 1.8890291593285 | erot = 1.5799756597558 | epot = -12.6023539341779 | etot = -9.13334911509364 +788000 ekin = 1.86553746553843 | erot = 1.624786460251 | epot = -12.6236730408275 | etot = -9.13334911503805 +789000 ekin = 1.84793067284063 | erot = 1.6635057242642 | epot = -12.6447855120696 | etot = -9.13334911496478 +790000 ekin = 1.83884831412084 | erot = 1.6947732587169 | epot = -12.6669706877328 | etot = -9.13334911489506 +791000 ekin = 1.84038435201475 | erot = 1.71768127848555 | epot = -12.6914147453562 | etot = -9.13334911485594 +792000 ekin = 1.85374621231288 | erot = 1.73169683790445 | epot = -12.7187921650957 | etot = -9.13334911487841 +793000 ekin = 1.87892178729818 | erot = 1.73653576924259 | epot = -12.7488066715272 | etot = -9.13334911498642 +794000 ekin = 1.91440510045617 | erot = 1.73204169928025 | epot = -12.7797959149158 | etot = -9.1333491151794 +795000 ekin = 1.9572669787266 | erot = 1.71818976217474 | epot = -12.8088058563225 | etot = -9.13334911542115 +796000 ekin = 2.00360851779916 | erot = 1.69525335459208 | epot = -12.8322109880396 | etot = -9.13334911564835 +797000 ekin = 2.04914358120658 | erot = 1.66405946741855 | epot = -12.8465521644156 | etot = -9.13334911579048 +798000 ekin = 2.08995546227692 | erot = 1.6262374595251 | epot = -12.8495420376053 | etot = -9.13334911580325 +799000 ekin = 2.12309292251422 | erot = 1.58427028116194 | epot = -12.8407123193635 | etot = -9.13334911568735 +800000 ekin = 2.14682990847686 | erot = 1.54126138559232 | epot = -12.8214404095517 | etot = -9.13334911548252 +801000 ekin = 2.16058282772883 | erot = 1.50048202046929 | epot = -12.7944139634446 | etot = -9.13334911524647 +802000 ekin = 2.16461511109508 | erot = 1.4648661550268 | epot = -12.7628303811528 | etot = -9.13334911503096 +803000 ekin = 2.15969104316568 | erot = 1.43661335441871 | epot = -12.7296535124535 | etot = -9.13334911486915 +804000 ekin = 2.14679128687981 | erot = 1.41698988507951 | epot = -12.6971302867191 | etot = -9.1333491147598 +805000 ekin = 2.12692065944037 | erot = 1.40638520514516 | epot = -12.6666549793105 | etot = -9.13334911472493 +806000 ekin = 2.10099028263577 | erot = 1.40422932574766 | epot = -12.6385687231448 | etot = -9.13334911476135 +807000 ekin = 2.06982763841923 | erot = 1.40909451158422 | epot = -12.6122712648422 | etot = -9.13334911483878 +808000 ekin = 2.03419092297893 | erot = 1.41919422166591 | epot = -12.5867342595742 | etot = -9.13334911492934 +809000 ekin = 1.99478586656104 | erot = 1.43238858340905 | epot = -12.5605235650235 | etot = -9.1333491150534 +810000 ekin = 1.95230744546777 | erot = 1.44625258192922 | epot = -12.5319091425729 | etot = -9.1333491151759 +811000 ekin = 1.90747094188883 | erot = 1.45847148723609 | epot = -12.4992915444085 | etot = -9.13334911528359 +812000 ekin = 1.86102893102719 | erot = 1.46703963548782 | epot = -12.4614176818789 | etot = -9.13334911536387 +813000 ekin = 1.81416432243589 | erot = 1.4704986890784 | epot = -12.4180121266511 | etot = -9.13334911513678 +814000 ekin = 1.76902926167611 | erot = 1.46826739311543 | epot = -12.3706457700776 | etot = -9.13334911528603 +815000 ekin = 1.71533069952235 | erot = 1.45797598424652 | epot = -12.3066557947939 | etot = -9.13334911102499 +816000 ekin = 1.68468183702939 | erot = 1.43935942019659 | epot = -12.2573903676342 | etot = -9.13334911040824 +817000 ekin = 1.67569540451429 | erot = 1.4202275919336 | epot = -12.2292721045971 | etot = -9.13334910814921 +818000 ekin = 1.65431804078162 | erot = 1.40071144600318 | epot = -12.1883785945462 | etot = -9.13334910776142 +819000 ekin = 1.63740188371065 | erot = 1.38256931717011 | epot = -12.153320308267 | etot = -9.13334910738622 +820000 ekin = 1.62512170450081 | erot = 1.36928168853139 | epot = -12.1277525000567 | etot = -9.1333491070245 +821000 ekin = 1.61915909097092 | erot = 1.36404110716092 | epot = -12.11654930484 | etot = -9.13334910670812 +822000 ekin = 1.62172343975808 | erot = 1.36925913747897 | epot = -12.1243316837552 | etot = -9.1333491065182 +823000 ekin = 1.63427494812446 | erot = 1.38616632190815 | epot = -12.1537903765421 | etot = -9.13334910650952 +824000 ekin = 1.65698382617878 | erot = 1.41459711185232 | epot = -12.2049300447245 | etot = -9.1333491066934 +825000 ekin = 1.68854753273546 | erot = 1.45301631841537 | epot = -12.2749129581896 | etot = -9.13334910703881 +826000 ekin = 1.72638863496051 | erot = 1.49875661579281 | epot = -12.3584943582419 | etot = -9.13334910748853 +827000 ekin = 1.76710423380876 | erot = 1.54839439233899 | epot = -12.4488477341244 | etot = -9.13334910797666 +828000 ekin = 1.80698482334325 | erot = 1.59818184901007 | epot = -12.5385157807984 | etot = -9.13334910844504 +829000 ekin = 1.84246939970613 | erot = 1.64447465717755 | epot = -12.6202931657296 | etot = -9.13334910884588 +830000 ekin = 1.87048980344135 | erot = 1.68412933438833 | epot = -12.6879682469707 | etot = -9.133349109141 +831000 ekin = 1.88871335828747 | erot = 1.7148664541795 | epot = -12.7369289217676 | etot = -9.13334910930059 +832000 ekin = 1.89569916792697 | erot = 1.73558694751866 | epot = -12.764635224751 | etot = -9.13334910930536 +833000 ekin = 1.89096344936422 | erot = 1.74659447551969 | epot = -12.7709070340386 | etot = -9.13334910915468 +834000 ekin = 1.87493429545542 | erot = 1.74964392180539 | epot = -12.7579273261507 | etot = -9.13334910888991 +835000 ekin = 1.84878280514662 | erot = 1.74762027308213 | epot = -12.7297521867536 | etot = -9.13334910852485 +836000 ekin = 1.81414476909893 | erot = 1.74421722088884 | epot = -12.6917110981285 | etot = -9.13334910814076 +837000 ekin = 1.7727787546756 | erot = 1.74335285139652 | epot = -12.6494807138765 | etot = -9.1333491078044 +838000 ekin = 1.72624445531611 | erot = 1.74841404792743 | epot = -12.6080076108106 | etot = -9.1333491075671 +839000 ekin = 1.67568816110943 | erot = 1.76165550554581 | epot = -12.570692774111 | etot = -9.1333491074558 +840000 ekin = 1.62179135099532 | erot = 1.78387657045993 | epot = -12.539017028912 | etot = -9.13334910745679 +841000 ekin = 1.56488441151317 | erot = 1.8145657394287 | epot = -12.5127992584805 | etot = -9.13334910753866 +842000 ekin = 1.50517399563021 | erot = 1.85205645864973 | epot = -12.4905795619779 | etot = -9.133349107698 +843000 ekin = 1.44300548283947 | erot = 1.89358112522319 | epot = -12.4699357158698 | etot = -9.13334910780714 +844000 ekin = 1.3790662063083 | erot = 1.93639685186287 | epot = -12.4488121660428 | etot = -9.13334910787166 +845000 ekin = 1.31446352833072 | erot = 1.97812996436346 | epot = -12.4259426005661 | etot = -9.13334910787188 +846000 ekin = 1.25068692329101 | erot = 2.01700234953533 | epot = -12.4010383806301 | etot = -9.13334910780379 +847000 ekin = 1.18947724707585 | erot = 2.05204320491572 | epot = -12.3748695596675 | etot = -9.1333491076759 +848000 ekin = 1.13265732504311 | erot = 2.08314733277938 | epot = -12.3491537653274 | etot = -9.13334910750494 +849000 ekin = 1.08197657769554 | erot = 2.11099249694411 | epot = -12.3263181819498 | etot = -9.13334910731013 +850000 ekin = 1.03899924537585 | erot = 2.13684654284267 | epot = -12.3091948953317 | etot = -9.13334910711322 +851000 ekin = 1.00503792489241 | erot = 2.1623061869887 | epot = -12.3006932188161 | etot = -9.13334910693494 +852000 ekin = 0.981116857867558 | erot = 2.18901371773059 | epot = -12.3034796823913 | etot = -9.13334910679312 +853000 ekin = 0.967947652219077 | erot = 2.21839549971936 | epot = -12.319692258642 | etot = -9.13334910670357 +854000 ekin = 0.965908910684845 | erot = 2.25145766400305 | epot = -12.3507156813619 | etot = -9.13334910667397 +855000 ekin = 0.975031148289229 | erot = 2.28866143867603 | epot = -12.3970416936717 | etot = -9.13334910670648 +856000 ekin = 0.994993726115382 | erot = 2.32988587265752 | epot = -12.4582287055698 | etot = -9.13334910679695 +857000 ekin = 1.02514000045782 | erot = 2.37447147763668 | epot = -12.5329605850303 | etot = -9.13334910693584 +858000 ekin = 1.06451194042942 | erot = 2.4213258126328 | epot = -12.6191868601726 | etot = -9.13334910711038 +859000 ekin = 1.11189872921004 | erot = 2.46906217646423 | epot = -12.7143100129823 | etot = -9.13334910730799 +860000 ekin = 1.16588800432633 | erot = 2.51613734356883 | epot = -12.8153744554142 | etot = -9.13334910751906 +861000 ekin = 1.22490604809684 | erot = 2.56095681692958 | epot = -12.9192119727658 | etot = -9.13334910773933 +862000 ekin = 1.28723632580519 | erot = 2.60192847235763 | epot = -13.0225139061331 | etot = -9.1333491079703 +863000 ekin = 1.35101431938172 | erot = 2.63746581474587 | epot = -13.1218292423438 | etot = -9.13334910821618 +864000 ekin = 1.41420820518621 | erot = 2.66596355873972 | epot = -13.213520872406 | etot = -9.1333491084801 +865000 ekin = 1.474605629288 | erot = 2.68578195463931 | epot = -13.2937366926875 | etot = -9.13334910876019 +866000 ekin = 1.52983303720862 | erot = 2.69527584727287 | epot = -13.3584579935269 | etot = -9.13334910904543 +867000 ekin = 1.57743376517003 | erot = 2.69288933096463 | epot = -13.4036722054498 | etot = -9.13334910931511 +868000 ekin = 1.61502389037619 | erot = 2.67731200501023 | epot = -13.4256850049263 | etot = -9.13334910953988 +869000 ekin = 1.64053051308626 | erot = 2.64766625528208 | epot = -13.4215458780546 | etot = -9.1333491096863 +870000 ekin = 1.65249590025612 | erot = 2.60367561916686 | epot = -13.3895206291465 | etot = -9.13334910972348 +871000 ekin = 1.65040511754571 | erot = 2.54576053414804 | epot = -13.3295147613243 | etot = -9.13334910963058 +872000 ekin = 1.63497077371797 | erot = 2.47502461263687 | epot = -13.2433444957577 | etot = -9.13334910940288 +873000 ekin = 1.60829551087388 | erot = 2.39312864671266 | epot = -13.1347732666412 | etot = -9.13334910905463 +874000 ekin = 1.57383856498918 | erot = 2.30208675136389 | epot = -13.009274424972 | etot = -9.13334910861897 +875000 ekin = 1.53613967513714 | erot = 2.20404109164996 | epot = -12.8735298749316 | etot = -9.13334910814452 +876000 ekin = 1.50030007472729 | erot = 2.10106901468676 | epot = -12.7347181971028 | etot = -9.13334910768871 +877000 ekin = 1.47128183651296 | erot = 1.99505592487128 | epot = -12.5996868686922 | etot = -9.13334910730796 +878000 ekin = 1.45315269236055 | erot = 1.88764504253869 | epot = -12.4741468419449 | etot = -9.13334910704562 +879000 ekin = 1.44845009593538 | erot = 1.78026193724959 | epot = -12.3620611401048 | etot = -9.13334910691979 +880000 ekin = 1.45783397195063 | erot = 1.67420503622105 | epot = -12.2653881150899 | etot = -9.13334910691825 +881000 ekin = 1.48012455417224 | erot = 1.57078382964539 | epot = -12.1842574908196 | etot = -9.13334910700192 +882000 ekin = 1.5127001573733 | erot = 1.47147015192622 | epot = -12.1175194164183 | etot = -9.13334910711883 +883000 ekin = 1.55211568291855 | erot = 1.37801244883281 | epot = -12.0634772389729 | etot = -9.13334910722158 +884000 ekin = 1.59475301549602 | erot = 1.29246300163248 | epot = -12.0205651244085 | etot = -9.13334910727997 +885000 ekin = 1.63734681491989 | erot = 1.21709221485478 | epot = -11.9877881370596 | etot = -9.13334910728496 +886000 ekin = 1.6773121129974 | erot = 1.15420415260773 | epot = -11.9648653728496 | etot = -9.1333491072445 +887000 ekin = 1.71288068344983 | erot = 1.1059016506412 | epot = -11.9521314412663 | etot = -9.13334910717523 +888000 ekin = 1.74309500656233 | erot = 1.07385834531352 | epot = -11.9503024589725 | etot = -9.13334910709663 +889000 ekin = 1.7677096909044 | erot = 1.05913784424729 | epot = -11.9601966421798 | etot = -9.13334910702809 +890000 ekin = 1.78703240995309 | erot = 1.06207375035544 | epot = -11.9824552672965 | etot = -9.13334910698797 +891000 ekin = 1.80172329223837 | erot = 1.08220747466607 | epot = -12.0172798738974 | etot = -9.133349106993 +892000 ekin = 1.81257293681694 | erot = 1.11828058018496 | epot = -12.0642026240581 | etot = -9.13334910705617 +893000 ekin = 1.82028982710525 | erot = 1.16828769625244 | epot = -12.1219266305388 | etot = -9.13334910718111 +894000 ekin = 1.82533649727321 | erot = 1.22960280171717 | epot = -12.1882884063516 | etot = -9.13334910736122 +895000 ekin = 1.82785071658659 | erot = 1.2991877547125 | epot = -12.2603875788756 | etot = -9.13334910757654 +896000 ekin = 1.82766966747087 | erot = 1.373875833364 | epot = -12.3348946086321 | etot = -9.13334910779723 +897000 ekin = 1.8244460380743 | erot = 1.45069893544176 | epot = -12.4084940815062 | etot = -9.13334910799018 +898000 ekin = 1.81781661005142 | erot = 1.52720356356303 | epot = -12.4783692817419 | etot = -9.13334910812749 +899000 ekin = 1.80756915108884 | erot = 1.60168843028469 | epot = -12.5426066895668 | etot = -9.13334910819328 +900000 ekin = 1.79375843955228 | erot = 1.67330364931061 | epot = -12.600411197052 | etot = -9.13334910818907 +901000 ekin = 1.7767431847529 | erot = 1.74197941465417 | epot = -12.6520717075394 | etot = -9.1333491081323 +902000 ekin = 1.75714245727952 | erot = 1.80819394408218 | epot = -12.6986855094136 | etot = -9.13334910805189 +903000 ekin = 1.73573344440651 | erot = 1.8726332599149 | epot = -12.7417158123012 | etot = -9.13334910797977 +904000 ekin = 1.71332625907696 | erot = 1.93582474193256 | epot = -12.7825001089525 | etot = -9.13334910794303 +905000 ekin = 1.69065428569544 | erot = 1.99783248440657 | epot = -12.8218358780583 | etot = -9.13334910795628 +906000 ekin = 1.66831072855338 | erot = 2.05808381418786 | epot = -12.8597436507616 | etot = -9.13334910802032 +907000 ekin = 1.64674588303224 | erot = 2.11535919822829 | epot = -12.895454189381 | etot = -9.1333491081205 +908000 ekin = 1.62631907113484 | erot = 2.16793324011555 | epot = -12.9276014194855 | etot = -9.13334910823515 +909000 ekin = 1.60738004100026 | erot = 2.21381581982329 | epot = -12.9545449691648 | etot = -9.13334910834128 +910000 ekin = 1.59034402491222 | erot = 2.25102295600224 | epot = -12.9747160893366 | etot = -9.1333491084221 +911000 ekin = 1.57572782710918 | erot = 2.277814880823 | epot = -12.9868918164009 | etot = -9.13334910846875 +912000 ekin = 1.56413054683344 | erot = 2.29287003003948 | epot = -12.9903496853528 | etot = -9.1333491084799 +913000 ekin = 1.55616398737713 | erot = 2.29539983334109 | epot = -12.9849129291763 | etot = -9.1333491084581 +914000 ekin = 1.55235379274339 | erot = 2.28522760386805 | epot = -12.9709305050182 | etot = -9.13334910840677 +915000 ekin = 1.55303636075823 | erot = 2.26284508696911 | epot = -12.949230556057 | etot = -9.13334910832969 +916000 ekin = 1.5582700337317 | erot = 2.22943339360568 | epot = -12.9210525355706 | etot = -9.13334910823322 +917000 ekin = 1.56776924055646 | erot = 2.18681551598596 | epot = -12.8879338646704 | etot = -9.13334910812794 +918000 ekin = 1.58086450735377 | erot = 2.13731406706591 | epot = -12.8515276824491 | etot = -9.13334910802945 +919000 ekin = 1.59649190921214 | erot = 2.08351907894052 | epot = -12.8133600961064 | etot = -9.13334910795375 +920000 ekin = 1.61321892883211 | erot = 2.02800735916828 | epot = -12.7745753959137 | etot = -9.13334910791327 +921000 ekin = 1.62931395437318 | erot = 1.97307497751045 | epot = -12.7357380397974 | etot = -9.13334910791372 +922000 ekin = 1.64286104746273 | erot = 1.92053870341358 | epot = -12.6967488588275 | etot = -9.13334910795121 +923000 ekin = 1.65191234390639 | erot = 1.87163759208555 | epot = -12.6568990440064 | etot = -9.13334910801449 +924000 ekin = 1.65466206200986 | erot = 1.82703710613807 | epot = -12.6150482762349 | etot = -9.13334910808699 +925000 ekin = 1.64962158355783 | erot = 1.78691680128999 | epot = -12.5698874929983 | etot = -9.13334910815045 +926000 ekin = 1.63577435705576 | erot = 1.75111283231246 | epot = -12.5202362975557 | etot = -9.13334910818743 +927000 ekin = 1.61269412580611 | erot = 1.71928618608352 | epot = -12.4653294200734 | etot = -9.13334910818379 +928000 ekin = 1.58061327338008 | erot = 1.6910938751334 | epot = -12.4050562566434 | etot = -9.1333491081299 +929000 ekin = 1.54043465718159 | erot = 1.66634444993994 | epot = -12.3401282151427 | etot = -9.13334910802119 +930000 ekin = 1.49368612296493 | erot = 1.64511875929571 | epot = -12.2721539901209 | etot = -9.13334910786024 +931000 ekin = 1.44242020035224 | erot = 1.62783092394303 | epot = -12.2036002319534 | etot = -9.13334910765818 +932000 ekin = 1.38906420477439 | erot = 1.61520048768146 | epot = -12.1376137998919 | etot = -9.13334910743607 +933000 ekin = 1.33622958395717 | erot = 1.6081156841027 | epot = -12.0776943752833 | etot = -9.1333491072234 +934000 ekin = 1.2864948698263 | erot = 1.60739378972857 | epot = -12.0272377666101 | etot = -9.13334910705527 +935000 ekin = 1.24218246525151 | erot = 1.61347919083391 | epot = -11.9890107630505 | etot = -9.1333491069651 +936000 ekin = 1.20515312897653 | erot = 1.62614770365951 | epot = -11.964649939614 | etot = -9.13334910697793 +937000 ekin = 1.17664231216556 | erot = 1.64429583354665 | epot = -11.9542872528177 | etot = -9.13334910710546 +938000 ekin = 1.15716006420695 | erot = 1.66588444175091 | epot = -11.9563936132983 | etot = -9.13334910734043 +939000 ekin = 1.14647171711249 | erot = 1.68810326831496 | epot = -11.9679240930752 | etot = -9.13334910764771 +940000 ekin = 1.14367004081528 | erot = 1.70771457433425 | epot = -11.9847337231466 | etot = -9.13334910799707 +941000 ekin = 1.14733884563713 | erot = 1.72149292699604 | epot = -12.0021808809557 | etot = -9.13334910832257 +942000 ekin = 1.15580134680936 | erot = 1.7268730043979 | epot = -12.0160234597704 | etot = -9.1333491085631 +943000 ekin = 1.16743729513902 | erot = 1.72249936624965 | epot = -12.0232857700545 | etot = -9.13334910866583 +944000 ekin = 1.18103106475074 | erot = 1.70858712463335 | epot = -12.0229672979861 | etot = -9.13334910860203 +945000 ekin = 1.19606804454282 | erot = 1.68696892706269 | epot = -12.0163860799892 | etot = -9.13334910838369 +946000 ekin = 1.21284058109939 | erot = 1.6607587024864 | epot = -12.0069483916586 | etot = -9.13334910807286 +947000 ekin = 1.23222210572639 | erot = 1.63367011138998 | epot = -11.9992413248881 | etot = -9.1333491077717 +948000 ekin = 1.25509690715378 | erot = 1.60916358071506 | epot = -11.997609595456 | etot = -9.13334910758714 +949000 ekin = 1.28167104220527 | erot = 1.58969080393641 | epot = -12.0047109537222 | etot = -9.13334910758053 +950000 ekin = 1.31105510037785 | erot = 1.57628415674534 | epot = -12.0206883648616 | etot = -9.13334910773845 +951000 ekin = 1.34140314928201 | erot = 1.56859135849962 | epot = -12.043343615765 | etot = -9.13334910798332 +952000 ekin = 1.37054117668376 | erot = 1.56526000759508 | epot = -12.0691502925007 | etot = -9.13334910822188 +953000 ekin = 1.39670348101113 | erot = 1.56444621742767 | epot = -12.0944988068314 | etot = -9.13334910839263 +954000 ekin = 1.4189752923736 | erot = 1.56423287015354 | epot = -12.1165572710098 | etot = -9.13334910848266 +955000 ekin = 1.43729048069879 | erot = 1.56287479953591 | epot = -12.1335143887467 | etot = -9.13334910851205 +956000 ekin = 1.4521106633202 | erot = 1.55892938548409 | epot = -12.1443891573107 | etot = -9.13334910850645 +957000 ekin = 1.46402190622609 | erot = 1.55132217596935 | epot = -12.1486931906794 | etot = -9.13334910848397 +958000 ekin = 1.47342593725099 | erot = 1.53954965712517 | epot = -12.1463247028127 | etot = -9.13334910843657 +959000 ekin = 1.48038578494467 | erot = 1.52394133602027 | epot = -12.1376762293246 | etot = -9.13334910835967 +960000 ekin = 1.48460604033713 | erot = 1.50575363437733 | epot = -12.1237087829604 | etot = -9.13334910824597 +961000 ekin = 1.48549975935824 | erot = 1.48721075412757 | epot = -12.106059621579 | etot = -9.13334910809315 +962000 ekin = 1.48229853496176 | erot = 1.47141202583608 | epot = -12.087059668705 | etot = -9.1333491079072 +963000 ekin = 1.47417603271992 | erot = 1.46210240867559 | epot = -12.0696275490978 | etot = -9.13334910770234 +964000 ekin = 1.46036644524951 | erot = 1.46332191689092 | epot = -12.0570374696377 | etot = -9.13334910749723 +965000 ekin = 1.44026662181988 | erot = 1.47896324786461 | epot = -12.0525789770028 | etot = -9.13334910731835 +966000 ekin = 1.41351583400694 | erot = 1.51227943251762 | epot = -12.059144373716 | etot = -9.13334910719145 +967000 ekin = 1.38005134112423 | erot = 1.56539665062614 | epot = -12.0787970988913 | etot = -9.13334910714088 +968000 ekin = 1.34025482724925 | erot = 1.63885686277268 | epot = -12.112460797199 | etot = -9.13334910717708 +969000 ekin = 1.29476921982041 | erot = 1.73132793710645 | epot = -12.1594462642505 | etot = -9.13334910732368 +970000 ekin = 1.2444200539345 | erot = 1.83972520712468 | epot = -12.2174943685998 | etot = -9.13334910754062 +971000 ekin = 1.19046696427998 | erot = 1.95943091409337 | epot = -12.2832469861702 | etot = -9.13334910779685 +972000 ekin = 1.13463097114403 | erot = 2.08475088502484 | epot = -12.352730964219 | etot = -9.13334910805015 +973000 ekin = 1.07911059568601 | erot = 2.20953944501925 | epot = -12.4219991489639 | etot = -9.13334910825864 +974000 ekin = 1.02657367042271 | erot = 2.32774347840179 | epot = -12.4876662572494 | etot = -9.13334910842495 +975000 ekin = 0.979977932774985 | erot = 2.43392801404294 | epot = -12.5472550553053 | etot = -9.13334910848734 +976000 ekin = 0.942304887107112 | erot = 2.52399013955702 | epot = -12.5996441351383 | etot = -9.13334910847414 +977000 ekin = 0.916335295713485 | erot = 2.59517570124226 | epot = -12.644860105367 | etot = -9.13334910841129 +978000 ekin = 0.904316422898909 | erot = 2.64601698757917 | epot = -12.6836825188106 | etot = -9.13334910833249 +979000 ekin = 0.907654941515727 | erot = 2.67612704045912 | epot = -12.7171310902444 | etot = -9.1333491082696 +980000 ekin = 0.926700183442384 | erot = 2.6859274466418 | epot = -12.7459767383294 | etot = -9.13334910824517 +981000 ekin = 0.960659745244906 | erot = 2.67638285527738 | epot = -12.7703917087897 | etot = -9.13334910826743 +982000 ekin = 1.00766017971614 | erot = 2.64879736701335 | epot = -12.7898066550607 | etot = -9.13334910833125 +983000 ekin = 1.06493892794418 | erot = 2.60470505316654 | epot = -12.8029930895288 | etot = -9.13334910841807 +984000 ekin = 1.12913508942183 | erot = 2.54586103456153 | epot = -12.8083452324841 | etot = -9.1333491085007 +985000 ekin = 1.19663599745585 | erot = 2.47431116852799 | epot = -12.8042962745337 | etot = -9.13334910854988 +986000 ekin = 1.26393164267519 | erot = 2.39249159639496 | epot = -12.7897723476107 | etot = -9.13334910854057 +987000 ekin = 1.3279291023599 | erot = 2.30329384118472 | epot = -12.7645720520045 | etot = -9.13334910845984 +988000 ekin = 1.38618594051206 | erot = 2.21003704542634 | epot = -12.7295720942485 | etot = -9.13334910831007 +989000 ekin = 1.43703663164584 | erot = 2.11631776637386 | epot = -12.6867035061281 | etot = -9.13334910810837 +990000 ekin = 1.47960743025514 | erot = 2.02574976477812 | epot = -12.6387063029151 | etot = -9.13334910788184 +991000 ekin = 1.513737246519 | erot = 1.94164272478426 | epot = -12.5887290789645 | etot = -9.13334910766121 +992000 ekin = 1.53983818592076 | erot = 1.86668512517543 | epot = -12.5398724185702 | etot = -9.133349107474 +993000 ekin = 1.55873490673373 | erot = 1.80268982006506 | epot = -12.4947738341386 | etot = -9.13334910733986 +994000 ekin = 1.57151651514655 | erot = 1.7504391420723 | epot = -12.4553047644872 | etot = -9.13334910726838 +995000 ekin = 1.57942173435936 | erot = 1.70964079470146 | epot = -12.4224116363212 | etot = -9.1333491072604 +996000 ekin = 1.58376261672678 | erot = 1.67898574513841 | epot = -12.396097469174 | etot = -9.13334910730886 +997000 ekin = 1.58587878575657 | erot = 1.65629050261323 | epot = -12.3755183957718 | etot = -9.13334910740197 +998000 ekin = 1.58710748471771 | erot = 1.63870906511802 | epot = -12.3591656573593 | etot = -9.13334910752362 +999000 ekin = 1.58875603199946 | erot = 1.62299637539018 | epot = -12.3451015150474 | etot = -9.13334910765779 +1000000 ekin = 1.59207001215674 | erot = 1.60581739808023 | epot = -12.3312365180193 | etot = -9.13334910778229 + 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 +Loop time of 9.89878 on 1 procs for 1000000 steps with 10 atoms + +Performance: 87283.501 tau/day, 101022.571 timesteps/s, 1.010 Matom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.6716 | 7.6716 | 7.6716 | 0.0 | 77.50 +Bond | 0.40131 | 0.40131 | 0.40131 | 0.0 | 4.05 +Neigh | 0.012519 | 0.012519 | 0.012519 | 0.0 | 0.13 +Comm | 0.26996 | 0.26996 | 0.26996 | 0.0 | 2.73 +Output | 0.11986 | 0.11986 | 0.11986 | 0.0 | 1.21 +Modify | 1.1336 | 1.1336 | 1.1336 | 0.0 | 11.45 +Other | | 0.2899 | | | 2.93 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..38553ab177 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.lj with DATE: 2024-04-21 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.9560004 + ghost atom cutoff = 3.8 + binsize = 1.4780002, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -13.057621953437 | etot = -9.13334913094248 +Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3488546 0.043092397 -1.1949086 -4.6816211e-05 64000 +1000 ekin = 1.08024346604046 | erot = 2.90873406534668 | epot = -13.1223266626202 | etot = -9.13334913123309 +2000 ekin = 1.05028450914436 | erot = 2.98006324808558 | epot = -13.1636968886591 | etot = -9.13334913142917 +3000 ekin = 1.01964458529397 | erot = 3.02592193798631 | epot = -13.1789156547658 | etot = -9.13334913148549 +4000 ekin = 0.989515033089522 | erot = 3.04428486059471 | epot = -13.1671490250723 | etot = -9.13334913138808 +5000 ekin = 0.961283929687805 | erot = 3.03510855539557 | epot = -13.1297416162282 | etot = -9.13334913114478 +6000 ekin = 0.936412193404224 | erot = 3.00022299571977 | epot = -13.0699843199583 | etot = -9.13334913083427 +7000 ekin = 0.916233699107934 | erot = 2.94277134440163 | epot = -12.9923541739966 | etot = -9.13334913048703 +8000 ekin = 0.901760662506231 | erot = 2.86671228744168 | epot = -12.9018220800865 | etot = -9.13334913013854 +9000 ekin = 0.893571390067841 | erot = 2.77649686780611 | epot = -12.8034173876806 | etot = -9.13334912980665 +10000 ekin = 0.89180568505681 | erot = 2.6768685500674 | epot = -12.7020233645916 | etot = -9.13334912946735 +11000 ekin = 0.896243557993558 | erot = 2.57266042063126 | epot = -12.6022531078195 | etot = -9.13334912919466 +12000 ekin = 0.906416039154792 | erot = 2.46827537271563 | epot = -12.5080405408348 | etot = -9.13334912896439 +13000 ekin = 0.921704091778471 | erot = 2.3676064547084 | epot = -12.4226596752788 | etot = -9.13334912879193 +14000 ekin = 0.941405275130066 | erot = 2.27374941641182 | epot = -12.3485038202329 | etot = -9.13334912869102 +15000 ekin = 0.964770892951772 | erot = 2.18876720165118 | epot = -12.2868872232636 | etot = -9.13334912866064 +16000 ekin = 0.991029016801091 | erot = 2.11380018376647 | epot = -12.2381783292305 | etot = -9.13334912866296 +17000 ekin = 1.01940907375713 | erot = 2.04893605182118 | epot = -12.2016942543555 | etot = -9.13334912877723 +18000 ekin = 1.04917923728266 | erot = 1.99335017578097 | epot = -12.1758785419805 | etot = -9.13334912891687 +19000 ekin = 1.07969247848164 | erot = 1.94569933362964 | epot = -12.1587409411761 | etot = -9.13334912906482 +20000 ekin = 1.11043268152285 | erot = 1.90411175657075 | epot = -12.1478935672812 | etot = -9.13334912918763 +21000 ekin = 1.14104909735581 | erot = 1.8669588297924 | epot = -12.1413570564147 | etot = -9.13334912926643 +22000 ekin = 1.17136821848097 | erot = 1.83313674901893 | epot = -12.137854096792 | etot = -9.13334912929212 +23000 ekin = 1.2013763409769 | erot = 1.80222523558974 | epot = -12.1369507058332 | etot = -9.13334912926651 +24000 ekin = 1.23117249622896 | erot = 1.77451266102185 | epot = -12.1390342864516 | etot = -9.13334912920075 +25000 ekin = 1.2608952664064 | erot = 1.75088411697588 | epot = -12.1451285124969 | etot = -9.13334912911462 +26000 ekin = 1.29063712254627 | erot = 1.732594283795 | epot = -12.1565805353676 | etot = -9.13334912902628 +27000 ekin = 1.32035987087023 | erot = 1.7211406167117 | epot = -12.174849616541 | etot = -9.13334912895908 +28000 ekin = 1.34980460658792 | erot = 1.71795709927852 | epot = -12.2011108348018 | etot = -9.13334912893533 +29000 ekin = 1.37841624051157 | erot = 1.72414013785738 | epot = -12.2359055073442 | etot = -9.13334912897525 +30000 ekin = 1.40529015727349 | erot = 1.74019656639667 | epot = -12.2788358527639 | etot = -9.13334912909374 +31000 ekin = 1.42915801743393 | erot = 1.7658325233695 | epot = -12.3283396701001 | etot = -9.1333491292967 +32000 ekin = 1.44843712560538 | erot = 1.79982181745342 | epot = -12.3816080726341 | etot = -9.13334912957528 +33000 ekin = 1.46136904668678 | erot = 1.84000474140075 | epot = -12.4347229179886 | etot = -9.13334912990108 +34000 ekin = 1.46625940785513 | erot = 1.88346459856619 | epot = -12.4830731366476 | etot = -9.13334913022629 +35000 ekin = 1.46179739484305 | erot = 1.9268888952494 | epot = -12.5220354205853 | etot = -9.1333491304929 +36000 ekin = 1.44738855724074 | erot = 1.96705754746495 | epot = -12.5477952353505 | etot = -9.1333491306448 +37000 ekin = 1.42340054468546 | erot = 2.00129614949924 | epot = -12.5580458249025 | etot = -9.13334913071781 +38000 ekin = 1.39122781542977 | erot = 2.02761655303762 | epot = -12.5521934990548 | etot = -9.13334913058742 +39000 ekin = 1.35313842096812 | erot = 2.04547852103599 | epot = -12.5319660723437 | etot = -9.13334913033961 +40000 ekin = 1.31193587699358 | erot = 2.05554364627555 | epot = -12.5008286533156 | etot = -9.13334913004651 +41000 ekin = 1.27054093924537 | erot = 2.05894429581367 | epot = -12.4628343648333 | etot = -9.13334912977423 +42000 ekin = 1.23161000992319 | erot = 2.05694893255704 | epot = -12.4219080720069 | etot = -9.13334912952672 +43000 ekin = 1.19723969759484 | erot = 2.05085758075654 | epot = -12.3814464076996 | etot = -9.13334912934826 +44000 ekin = 1.16880185863986 | erot = 2.04172238360624 | epot = -12.3438733714904 | etot = -9.13334912924432 +45000 ekin = 1.14690787175705 | erot = 2.03029950061771 | epot = -12.3105565015799 | etot = -9.13334912920515 +46000 ekin = 1.13147919636034 | erot = 2.01712256175374 | epot = -12.2819508873243 | etot = -9.13334912921019 +47000 ekin = 1.12189300492702 | erot = 2.00264798837259 | epot = -12.2578901225351 | etot = -9.13334912923549 +48000 ekin = 1.11716788112706 | erot = 1.98739120721198 | epot = -12.2379082176347 | etot = -9.13334912929562 +49000 ekin = 1.11615794795226 | erot = 1.97187368108381 | epot = -12.221380758335 | etot = -9.13334912929889 +50000 ekin = 1.11772326336375 | erot = 1.95708534394636 | epot = -12.2081577365827 | etot = -9.13334912927259 +51000 ekin = 1.1208492449785 | erot = 1.94437394210229 | epot = -12.1985723162998 | etot = -9.13334912921904 +52000 ekin = 1.12470549785227 | erot = 1.93529800314884 | epot = -12.1933526301511 | etot = -9.13334912914995 +53000 ekin = 1.12864556674951 | erot = 1.93145365271676 | epot = -12.1934483485499 | etot = -9.13334912908359 +54000 ekin = 1.13216113523062 | erot = 1.93430274875519 | epot = -12.1998130130122 | etot = -9.13334912902642 +55000 ekin = 1.13481106600208 | erot = 1.94490436967254 | epot = -12.2130645647023 | etot = -9.13334912902767 +56000 ekin = 1.1361434353579 | erot = 1.96361884590798 | epot = -12.2331114103532 | etot = -9.13334912908732 +57000 ekin = 1.13563178311256 | erot = 1.99002978527255 | epot = -12.2590106975987 | etot = -9.13334912921356 +58000 ekin = 1.13263976908221 | erot = 2.02286978616504 | epot = -12.2888586846527 | etot = -9.13334912940548 +59000 ekin = 1.1264242611341 | erot = 2.06004413441712 | epot = -12.319817525203 | etot = -9.13334912965174 +60000 ekin = 1.11618536041514 | erot = 2.09876774945547 | epot = -12.3483022398006 | etot = -9.13334912993001 +61000 ekin = 1.1011681041785 | erot = 2.13581434618267 | epot = -12.3703315805685 | etot = -9.13334913020729 +62000 ekin = 1.0808163752179 | erot = 2.16786879318298 | epot = -12.3820342988434 | etot = -9.13334913044257 +63000 ekin = 1.05497014428139 | erot = 2.1919450325443 | epot = -12.3802643074577 | etot = -9.133349130632 +64000 ekin = 1.02408601603151 | erot = 2.20562384873123 | epot = -12.363058995418 | etot = -9.1333491306553 +65000 ekin = 0.989434415807667 | erot = 2.20769180278651 | epot = -12.3304753491252 | etot = -9.13334913053104 +66000 ekin = 0.953195593563851 | erot = 2.19842250482622 | epot = -12.284967228654 | etot = -9.13334913026394 +67000 ekin = 0.918366365968241 | erot = 2.17942400884177 | epot = -12.231139504705 | etot = -9.13334912989501 +68000 ekin = 0.88846781466627 | erot = 2.15321364358197 | epot = -12.1750305877204 | etot = -9.13334912947211 +69000 ekin = 0.867150037001639 | erot = 2.12288633704371 | epot = -12.123385503121 | etot = -9.13334912907568 +70000 ekin = 0.857579951604763 | erot = 2.09151913845149 | epot = -12.0824482188433 | etot = -9.13334912878702 +71000 ekin = 0.86181542526747 | erot = 2.06157004239559 | epot = -12.0567345963622 | etot = -9.13334912869911 +72000 ekin = 0.880191815685442 | erot = 2.0343527543936 | epot = -12.0478936988734 | etot = -9.13334912879437 +73000 ekin = 0.911201453876623 | erot = 2.00982694750396 | epot = -12.0543775304381 | etot = -9.13334912905754 +74000 ekin = 0.951849895585052 | erot = 1.98685418272619 | epot = -12.0720532077347 | etot = -9.13334912942345 +75000 ekin = 0.998151008641142 | erot = 1.96362530027596 | epot = -12.0951254387265 | etot = -9.13334912980944 +76000 ekin = 1.04581734271581 | erot = 1.93821700241347 | epot = -12.1173834752671 | etot = -9.13334913013781 +77000 ekin = 1.09091996835692 | erot = 1.90910715282276 | epot = -12.1333762515352 | etot = -9.13334913035557 +78000 ekin = 1.13037631927904 | erot = 1.87551578135374 | epot = -12.139241231075 | etot = -9.13334913044224 +79000 ekin = 1.1621958859777 | erot = 1.83750580183249 | epot = -12.1330508182183 | etot = -9.13334913040809 +80000 ekin = 1.18548972632215 | erot = 1.79585942669976 | epot = -12.1146982833062 | etot = -9.13334913028424 +81000 ekin = 1.20030605718936 | erot = 1.75181365939736 | epot = -12.0854688466955 | etot = -9.1333491301088 +82000 ekin = 1.20737786492176 | erot = 1.70676694760209 | epot = -12.0474939424388 | etot = -9.13334912991494 +83000 ekin = 1.20786051402051 | erot = 1.66205278152621 | epot = -12.0032624252715 | etot = -9.1333491297248 +84000 ekin = 1.20310991572454 | erot = 1.6188291324731 | epot = -11.9552881777459 | etot = -9.13334912954824 +85000 ekin = 1.19452073297143 | erot = 1.57808043002408 | epot = -11.9059502923817 | etot = -9.13334912938621 +86000 ekin = 1.18342100682536 | erot = 1.54069268896226 | epot = -11.8574628250233 | etot = -9.1333491292357 +87000 ekin = 1.17100858957323 | erot = 1.50755090689507 | epot = -11.8119086255615 | etot = -9.13334912909325 +88000 ekin = 1.15831377551661 | erot = 1.47961680456709 | epot = -11.7712797090415 | etot = -9.13334912895782 +89000 ekin = 1.1461768281738 | erot = 1.4579637812888 | epot = -11.7374897382936 | etot = -9.13334912883096 +90000 ekin = 1.13523447969402 | erot = 1.44376438030013 | epot = -11.7123479887107 | etot = -9.13334912871654 +91000 ekin = 1.12591345720532 | erot = 1.43823772500936 | epot = -11.6975003108345 | etot = -9.13334912861983 +92000 ekin = 1.11843099489269 | erot = 1.44256930748506 | epot = -11.6943494309244 | etot = -9.1333491285466 +93000 ekin = 1.112803296348 | erot = 1.45781524814474 | epot = -11.7039676729951 | etot = -9.13334912850232 +94000 ekin = 1.10886209127324 | erot = 1.48480045701866 | epot = -11.7270116767841 | etot = -9.13334912849224 +95000 ekin = 1.10627886010325 | erot = 1.52396220647535 | epot = -11.7635901951105 | etot = -9.13334912853194 +96000 ekin = 1.10459509814408 | erot = 1.57519859223418 | epot = -11.8131428189843 | etot = -9.13334912860609 +97000 ekin = 1.1032594376989 | erot = 1.63800664193795 | epot = -11.8746152083616 | etot = -9.13334912872477 +98000 ekin = 1.10166959581631 | erot = 1.71130689804966 | epot = -11.9463256227538 | etot = -9.1333491288878 +99000 ekin = 1.0992184938515 | erot = 1.79339905630356 | epot = -12.025966679247 | etot = -9.13334912909191 +100000 ekin = 1.09534596880096 | erot = 1.88196872528567 | epot = -12.110663823416 | etot = -9.13334912932934 +101000 ekin = 1.08959720755109 | erot = 1.97415616931449 | epot = -12.1971025064518 | etot = -9.13334912958625 +102000 ekin = 1.08168751154809 | erot = 2.06670282185173 | epot = -12.2817394632424 | etot = -9.13334912984258 +103000 ekin = 1.07156932342309 | erot = 2.15618192508059 | epot = -12.3611003785771 | etot = -9.1333491300734 +104000 ekin = 1.0594923799607 | erot = 2.23930158373565 | epot = -12.4321430939483 | etot = -9.13334913025199 +105000 ekin = 1.04604342224879 | erot = 2.31323902285846 | epot = -12.492631575493 | etot = -9.13334913038572 +106000 ekin = 1.03224316318565 | erot = 2.37579242095985 | epot = -12.5413847145642 | etot = -9.13334913041871 +107000 ekin = 1.01951120148941 | erot = 2.42585603740569 | epot = -12.5787163692802 | etot = -9.13334913038506 +108000 ekin = 1.00875017477221 | erot = 2.46348952984496 | epot = -12.6055888348734 | etot = -9.13334913025625 +109000 ekin = 1.00109573552412 | erot = 2.48980806114974 | epot = -12.6242529267278 | etot = -9.13334913005397 +110000 ekin = 0.997931591358304 | erot = 2.50673918610807 | epot = -12.6380199072775 | etot = -9.13334912981118 +111000 ekin = 1.00076792351343 | erot = 2.5166591537305 | epot = -12.6507762068076 | etot = -9.13334912956365 +112000 ekin = 1.01109610479951 | erot = 2.52200701599662 | epot = -12.6664522501391 | etot = -9.133349129343 +113000 ekin = 1.0301901681791 | erot = 2.52496101252893 | epot = -12.6885003099863 | etot = -9.13334912927822 +114000 ekin = 1.05821017520655 | erot = 2.52722573627522 | epot = -12.7187850407016 | etot = -9.13334912921986 +115000 ekin = 1.09472530400172 | erot = 2.5300393044883 | epot = -12.7581137377193 | etot = -9.13334912922923 +116000 ekin = 1.13884650903364 | erot = 2.53414832430445 | epot = -12.8063439626438 | etot = -9.13334912930572 +117000 ekin = 1.18909444999517 | erot = 2.53980839277126 | epot = -12.8622519722148 | etot = -9.1333491294484 +118000 ekin = 1.24341490970508 | erot = 2.54678348242624 | epot = -12.9235475217867 | etot = -9.13334912965538 +119000 ekin = 1.29923662064227 | erot = 2.55432909400996 | epot = -12.9869148445729 | etot = -9.13334912992068 +120000 ekin = 1.35358959215683 | erot = 2.5611861592178 | epot = -13.0481248816036 | etot = -9.13334913022902 +121000 ekin = 1.40329803815488 | erot = 2.5656313586164 | epot = -13.1022785273253 | etot = -9.13334913055406 +122000 ekin = 1.44524692196652 | erot = 2.56562448409207 | epot = -13.1442205369173 | etot = -9.13334913085867 +123000 ekin = 1.47669540804869 | erot = 2.55906317998187 | epot = -13.169107719131 | etot = -9.13334913110044 +124000 ekin = 1.49558302658199 | erot = 2.54411105943705 | epot = -13.1730432172612 | etot = -9.13334913124216 +125000 ekin = 1.50076122489775 | erot = 2.51952798471295 | epot = -13.1536383408713 | etot = -9.13334913126062 +126000 ekin = 1.49214728684746 | erot = 2.48515933103509 | epot = -13.1106557490374 | etot = -9.13334913115489 +127000 ekin = 1.47053410713985 | erot = 2.44174480075121 | epot = -13.0456280388476 | etot = -9.13334913095659 +128000 ekin = 1.43743445323531 | erot = 2.39059049317546 | epot = -12.961374077076 | etot = -9.13334913066526 +129000 ekin = 1.39501109707075 | erot = 2.3338012012582 | epot = -12.8621614286437 | etot = -9.13334913031472 +130000 ekin = 1.34584042016769 | erot = 2.27401545397177 | epot = -12.7532050040794 | etot = -9.13334912993992 +131000 ekin = 1.29268930786602 | erot = 2.21410134111225 | epot = -12.6401397785509 | etot = -9.1333491295726 +132000 ekin = 1.23832315616831 | erot = 2.15686384200886 | epot = -12.5285361274155 | etot = -9.13334912923836 +133000 ekin = 1.18535267681202 | erot = 2.10479906741759 | epot = -12.4235008731853 | etot = -9.13334912895568 +134000 ekin = 1.13612155562816 | erot = 2.05991346428629 | epot = -12.3293841486505 | etot = -9.133349128736 +135000 ekin = 1.09263262326054 | erot = 2.02360952444367 | epot = -12.2495912762905 | etot = -9.13334912858628 +136000 ekin = 1.05650575788347 | erot = 1.99662030668685 | epot = -12.1864751930781 | etot = -9.13334912850776 +137000 ekin = 1.02895878679454 | erot = 1.97899212834891 | epot = -12.1413000436434 | etot = -9.13334912849995 +138000 ekin = 1.01080388995842 | erot = 1.9701351217224 | epot = -12.1142881402332 | etot = -9.13334912855242 +139000 ekin = 1.00245459395339 | erot = 1.96888144460886 | epot = -12.1046851672404 | etot = -9.13334912867811 +140000 ekin = 1.0039378074061 | erot = 1.97333010973467 | epot = -12.1106170460029 | etot = -9.13334912886208 +141000 ekin = 1.01490973367025 | erot = 1.98104530944812 | epot = -12.1293041722138 | etot = -9.13334912909543 +142000 ekin = 1.03468044934409 | erot = 1.98917872502454 | epot = -12.1572083037338 | etot = -9.13334912936515 +143000 ekin = 1.06225104646168 | erot = 1.99463134790809 | epot = -12.1902315240234 | etot = -9.13334912965366 +144000 ekin = 1.09636709127245 | erot = 1.99441220318426 | epot = -12.2241284243807 | etot = -9.13334912992396 +145000 ekin = 1.13559045362118 | erot = 1.98572590466038 | epot = -12.2546654884646 | etot = -9.13334913018302 +146000 ekin = 1.17838854122089 | erot = 1.96612892354289 | epot = -12.2778665951539 | etot = -9.13334913039009 +147000 ekin = 1.2230069974918 | erot = 1.9340512939501 | epot = -12.2904074219633 | etot = -9.13334913052135 +148000 ekin = 1.2678567786302 | erot = 1.88891621350878 | epot = -12.2901221227001 | etot = -9.1333491305611 +149000 ekin = 1.31170551487303 | erot = 1.83123494690903 | epot = -12.2762895922888 | etot = -9.13334913050675 +150000 ekin = 1.35361858091203 | erot = 1.76263607509644 | epot = -12.2496037863731 | etot = -9.13334913036465 +151000 ekin = 1.39299848911433 | erot = 1.68572491420637 | epot = -12.2120725334746 | etot = -9.13334913015392 +152000 ekin = 1.42958376961915 | erot = 1.60381549112362 | epot = -12.1667483906424 | etot = -9.13334912989958 +153000 ekin = 1.46340801747597 | erot = 1.52060159601931 | epot = -12.1173587431249 | etot = -9.13334912962961 +154000 ekin = 1.49472650224564 | erot = 1.43981503875285 | epot = -12.0678906703691 | etot = -9.1333491293706 +155000 ekin = 1.52392161825082 | erot = 1.36491657683223 | epot = -12.0221873242286 | etot = -9.13334912914557 +156000 ekin = 1.55140022159559 | erot = 1.29884972381827 | epot = -11.9835990743857 | etot = -9.1333491289718 +157000 ekin = 1.57749707056591 | erot = 1.24387068637226 | epot = -11.9547168857974 | etot = -9.13334912885921 +158000 ekin = 1.60239506185786 | erot = 1.20145363967816 | epot = -11.9371978303525 | etot = -9.13334912881648 +159000 ekin = 1.62604462003791 | erot = 1.17226436760499 | epot = -11.931658116485 | etot = -9.13334912884206 +160000 ekin = 1.64813303486552 | erot = 1.15619534708316 | epot = -11.93767751088 | etot = -9.13334912893129 +161000 ekin = 1.66807327612987 | erot = 1.15245312716193 | epot = -11.9538755323662 | etot = -9.13334912907437 +162000 ekin = 1.68501875283066 | erot = 1.15969471512808 | epot = -11.978062597216 | etot = -9.13334912925728 +163000 ekin = 1.69790620824686 | erot = 1.17620989126109 | epot = -12.0074652289693 | etot = -9.13334912946133 +164000 ekin = 1.7055271179841 | erot = 1.20014309389834 | epot = -12.0390193415467 | etot = -9.13334912966428 +165000 ekin = 1.70662691809365 | erot = 1.22974121417727 | epot = -12.0697172621128 | etot = -9.13334912984184 +166000 ekin = 1.70002908026867 | erot = 1.26360423252418 | epot = -12.0969824427633 | etot = -9.13334912997049 +167000 ekin = 1.68477683955904 | erot = 1.30090518403772 | epot = -12.1190311536269 | etot = -9.1333491300301 +168000 ekin = 1.66027923283209 | erot = 1.34154370359082 | epot = -12.1351720664311 | etot = -9.13334913000816 +169000 ekin = 1.62644124957751 | erot = 1.38619810991404 | epot = -12.1459884893943 | etot = -9.13334912990279 +170000 ekin = 1.58375251890797 | erot = 1.43625221626198 | epot = -12.153353864895 | etot = -9.13334912972505 +171000 ekin = 1.53331003043946 | erot = 1.49359459893415 | epot = -12.1602537588723 | etot = -9.13334912949871 +172000 ekin = 1.47676106161418 | erot = 1.56031583407051 | epot = -12.17042602494 | etot = -9.13334912925535 +173000 ekin = 1.41695754705538 | erot = 1.63848249765424 | epot = -12.1887891730445 | etot = -9.13334912833489 +174000 ekin = 1.3593768430449 | erot = 1.72968793645253 | epot = -12.2224139078251 | etot = -9.13334912832771 +175000 ekin = 1.30537540818815 | erot = 1.83369980102279 | epot = -12.2724243375751 | etot = -9.13334912836421 +176000 ekin = 1.25571357800303 | erot = 1.94952726339969 | epot = -12.3385899698488 | etot = -9.13334912844608 +177000 ekin = 1.21104692225308 | erot = 2.07558802224412 | epot = -12.4199840730639 | etot = -9.13334912856671 +178000 ekin = 1.1718951205703 | erot = 2.20976079574673 | epot = -12.5150050450639 | etot = -9.13334912874691 +179000 ekin = 1.13864315857365 | erot = 2.34949890132923 | epot = -12.6214911888114 | etot = -9.13334912890848 +180000 ekin = 1.11156621835588 | erot = 2.49234008540043 | epot = -12.7372554328246 | etot = -9.13334912906826 +181000 ekin = 1.09087167613581 | erot = 2.63567357536181 | epot = -12.8598943807499 | etot = -9.13334912925225 +182000 ekin = 1.07675226579837 | erot = 2.77693577183374 | epot = -12.9870371670193 | etot = -9.13334912938722 +183000 ekin = 1.0694229423415 | erot = 2.91405263083485 | epot = -13.1168247026763 | etot = -9.13334912949999 +184000 ekin = 1.06913488705839 | erot = 3.04520163111703 | epot = -13.2476856477703 | etot = -9.13334912959484 +185000 ekin = 1.07614345922792 | erot = 3.16875772929967 | epot = -13.3782503182127 | etot = -9.13334912968508 +186000 ekin = 1.09060563376754 | erot = 3.28317984154898 | epot = -13.5071346051103 | etot = -9.1333491297938 +187000 ekin = 1.11239929858156 | erot = 3.38683780589129 | epot = -13.6325862344245 | etot = -9.13334912995164 +188000 ekin = 1.14088837562652 | erot = 3.47780595660551 | epot = -13.7520434624197 | etot = -9.13334913018771 +189000 ekin = 1.17469755695859 | erot = 3.55369218298284 | epot = -13.861738870457 | etot = -9.13334913051552 +190000 ekin = 1.21158961983351 | erot = 3.61161008256105 | epot = -13.9565488333131 | etot = -9.1333491309185 +191000 ekin = 1.24837558083739 | erot = 3.64780345127581 | epot = -14.0295281634884 | etot = -9.13334913137519 +192000 ekin = 1.28102311682972 | erot = 3.65810395429013 | epot = -14.0724762027872 | etot = -9.1333491316674 +193000 ekin = 1.3059832081699 | erot = 3.64139295006508 | epot = -14.0807252900248 | etot = -9.13334913178983 +194000 ekin = 1.32049648836629 | erot = 3.59844552363041 | epot = -14.0522911436919 | etot = -9.13334913169516 +195000 ekin = 1.32298604774279 | erot = 3.53212928134945 | epot = -13.9884644604287 | etot = -9.1333491313365 +196000 ekin = 1.31323645162571 | erot = 3.44751612705298 | epot = -13.8941017095228 | etot = -9.13334913084408 +197000 ekin = 1.29228934698143 | erot = 3.35072340322484 | epot = -13.7763618804982 | etot = -9.13334913029193 +198000 ekin = 1.26212633786626 | erot = 3.24789114381976 | epot = -13.6433666114223 | etot = -9.13334912973633 +199000 ekin = 1.22527047461707 | erot = 3.14483705467186 | epot = -13.5034566585623 | etot = -9.1333491292734 +200000 ekin = 1.18441799207224 | erot = 3.04594245962971 | epot = -13.3637095806209 | etot = -9.133349128919 +201000 ekin = 1.14216630511931 | erot = 2.95390025492329 | epot = -13.2294156887263 | etot = -9.13334912868374 +202000 ekin = 1.10084220211731 | erot = 2.86987712396318 | epot = -13.1040684546426 | etot = -9.13334912856206 +203000 ekin = 1.06240856568998 | erot = 2.79366067226801 | epot = -12.9894183664989 | etot = -9.13334912854089 +204000 ekin = 1.02841768821206 | erot = 2.7238914427548 | epot = -12.8856582595711 | etot = -9.13334912860425 +205000 ekin = 0.999988405220642 | erot = 2.65832732458283 | epot = -12.7916648585382 | etot = -9.1333491287347 +206000 ekin = 0.977799621225039 | erot = 2.59412391514158 | epot = -12.7052726652791 | etot = -9.13334912891246 +207000 ekin = 0.96210565396534 | erot = 2.52813792126086 | epot = -12.6235927043392 | etot = -9.13334912911298 +208000 ekin = 0.952783648018826 | erot = 2.4572664289228 | epot = -12.5433992062482 | etot = -9.13334912930654 +209000 ekin = 0.949416945748555 | erot = 2.37882137049688 | epot = -12.4615874457061 | etot = -9.13334912946071 +210000 ekin = 0.951402263215277 | erot = 2.2909093941919 | epot = -12.3756607869538 | etot = -9.13334912954662 +211000 ekin = 0.95805195207771 | erot = 2.19275562021856 | epot = -12.2841567018434 | etot = -9.13334912954713 +212000 ekin = 0.968659667700622 | erot = 2.08489619855804 | epot = -12.1869049957195 | etot = -9.1333491294608 +213000 ekin = 0.982515908120138 | erot = 1.96918422280988 | epot = -12.0850492602323 | etot = -9.13334912930225 +214000 ekin = 0.998888701919955 | erot = 1.84860041861919 | epot = -11.9808382496354 | etot = -9.13334912909625 +215000 ekin = 1.0170013491259 | erot = 1.72690897492172 | epot = -11.8772594529192 | etot = -9.13334912887158 +216000 ekin = 1.03603050122475 | erot = 1.60822693577827 | epot = -11.7776065656585 | etot = -9.13334912865547 +217000 ekin = 1.05512477228492 | erot = 1.496579175338 | epot = -11.6850530760951 | etot = -9.13334912847215 +218000 ekin = 1.07342860744204 | erot = 1.39550092670185 | epot = -11.6022786624837 | etot = -9.13334912833986 +219000 ekin = 1.09009860355593 | erot = 1.30773521951561 | epot = -11.531182951341 | etot = -9.13334912826951 +220000 ekin = 1.10431207607363 | erot = 1.23505496062892 | epot = -11.4727161649659 | etot = -9.13334912826336 +221000 ekin = 1.11527717993055 | erot = 1.17821867809255 | epot = -11.426844986338 | etot = -9.13334912831486 +222000 ekin = 1.12225437592976 | erot = 1.1370482394415 | epot = -11.3926517437816 | etot = -9.13334912841031 +223000 ekin = 1.1245929762141 | erot = 1.11060060825111 | epot = -11.3685427129973 | etot = -9.13334912853205 +224000 ekin = 1.12177911879611 | erot = 1.0973962554393 | epot = -11.3525245028961 | etot = -9.13334912866071 +225000 ekin = 1.11348637905745 | erot = 1.0956640253194 | epot = -11.3424995331558 | etot = -9.133349128779 +226000 ekin = 1.09961800000694 | erot = 1.10360909760954 | epot = -11.3365762264851 | etot = -9.13334912886863 +227000 ekin = 1.08033165066207 | erot = 1.1195273004342 | epot = -11.3332080800319 | etot = -9.13334912893563 +228000 ekin = 1.0560460287277 | erot = 1.14187865421875 | epot = -11.331273811917 | etot = -9.13334912897058 +229000 ekin = 1.02742418663498 | erot = 1.16938489301688 | epot = -11.3301582086284 | etot = -9.13334912897658 +230000 ekin = 0.995339184991514 | erot = 1.20102048198626 | epot = -11.3297087959369 | etot = -9.13334912895908 +231000 ekin = 0.960829492708653 | erot = 1.23597735762313 | epot = -11.3301559792544 | etot = -9.13334912892258 +232000 ekin = 0.925050432735229 | erot = 1.27360958612392 | epot = -11.3320091477354 | etot = -9.13334912887625 +233000 ekin = 0.889225435959757 | erot = 1.31337910210636 | epot = -11.3359536668893 | etot = -9.1333491288232 +234000 ekin = 0.854600006628753 | erot = 1.35483402381923 | epot = -11.3427831592148 | etot = -9.13334912876681 +235000 ekin = 0.822390924845247 | erot = 1.39757430015836 | epot = -11.3533143537194 | etot = -9.1333491287158 +236000 ekin = 0.793732848711906 | erot = 1.44121433399065 | epot = -11.3682963113763 | etot = -9.13334912867375 +237000 ekin = 0.76963219121953 | erot = 1.48535644446062 | epot = -11.3883377643265 | etot = -9.13334912864631 +238000 ekin = 0.750918993366152 | erot = 1.52956143549206 | epot = -11.4138295574958 | etot = -9.13334912863755 +239000 ekin = 0.738206267497332 | erot = 1.57333361162144 | epot = -11.4448890077678 | etot = -9.13334912864905 +240000 ekin = 0.731862193744161 | erot = 1.61613149974219 | epot = -11.4813428221655 | etot = -9.1333491286792 +241000 ekin = 0.731999328002225 | erot = 1.65741090456852 | epot = -11.5227593612935 | etot = -9.13334912872278 +242000 ekin = 0.738482620157526 | erot = 1.69669130986301 | epot = -11.5685230587944 | etot = -9.13334912877383 +243000 ekin = 0.75095504232561 | erot = 1.73364929482317 | epot = -11.6179534659685 | etot = -9.13334912881975 +244000 ekin = 0.768877080466842 | erot = 1.76822360275613 | epot = -11.6704498120771 | etot = -9.13334912885415 +245000 ekin = 0.79157392929488 | erot = 1.80068045121312 | epot = -11.7256035093795 | etot = -9.13334912887146 +246000 ekin = 0.818282914271808 | erot = 1.8316410744517 | epot = -11.7832731175941 | etot = -9.13334912887063 +247000 ekin = 0.84819362160195 | erot = 1.86205096555233 | epot = -11.8435937160101 | etot = -9.13334912885584 +248000 ekin = 0.880474358635757 | erot = 1.89308546777779 | epot = -11.90690895525 | etot = -9.13334912883643 +249000 ekin = 0.914280881219526 | erot = 1.9259971322387 | epot = -11.9736271422841 | etot = -9.13334912882583 +250000 ekin = 0.948746730716735 | erot = 1.96192054843707 | epot = -12.0440164079939 | etot = -9.13334912884008 +251000 ekin = 0.982959063854598 | erot = 2.00165977259877 | epot = -12.1179679653482 | etot = -9.13334912889487 +252000 ekin = 1.01592948249879 | erot = 2.04549252396337 | epot = -12.1947711354631 | etot = -9.13334912900098 +253000 ekin = 1.04657777484006 | erot = 2.09303441305928 | epot = -12.2729613170592 | etot = -9.13334912915986 +254000 ekin = 1.07373541755098 | erot = 2.14319803018411 | epot = -12.350282577098 | etot = -9.13334912936295 +255000 ekin = 1.0962016316305 | erot = 2.19430966720506 | epot = -12.4238604284171 | etot = -9.13334912958158 +256000 ekin = 1.11287206428172 | erot = 2.24438579427395 | epot = -12.4906069883384 | etot = -9.13334912978273 +257000 ekin = 1.12287782510647 | erot = 2.29146665865368 | epot = -12.5476936136915 | etot = -9.13334912993139 +258000 ekin = 1.12572293500287 | erot = 2.33396623628233 | epot = -12.5930383012892 | etot = -9.133349130004 +259000 ekin = 1.12139026023665 | erot = 2.37095948468519 | epot = -12.6256988749106 | etot = -9.13334912998877 +260000 ekin = 1.11036122819349 | erot = 2.40229658115363 | epot = -12.6460069392472 | etot = -9.13334912990009 +261000 ekin = 1.09354805445101 | erot = 2.42847877902905 | epot = -12.6553759632423 | etot = -9.13334912976222 +262000 ekin = 1.07216031825813 | erot = 2.45046938603018 | epot = -12.6559788338922 | etot = -9.13334912960391 +263000 ekin = 1.04754368718323 | erot = 2.46943297797192 | epot = -12.6503257946119 | etot = -9.13334912945675 +264000 ekin = 1.02102495133859 | erot = 2.4864784463715 | epot = -12.6408525270504 | etot = -9.13334912934026 +265000 ekin = 0.993788783443924 | erot = 2.50247063136404 | epot = -12.6296085440768 | etot = -9.13334912926887 +266000 ekin = 0.966800247930213 | erot = 2.51790683905026 | epot = -12.6180562162303 | etot = -9.1333491292498 +267000 ekin = 0.940784249459517 | erot = 2.53283827184827 | epot = -12.6069716505896 | etot = -9.13334912928181 +268000 ekin = 0.916272152394691 | erot = 2.5468461215252 | epot = -12.5964674032731 | etot = -9.13334912935317 +269000 ekin = 0.893722172477521 | erot = 2.55907244306963 | epot = -12.5861437450347 | etot = -9.13334912948752 +270000 ekin = 0.873709285129145 | erot = 2.56799722891229 | epot = -12.5750556436019 | etot = -9.13334912956044 +271000 ekin = 0.857156433251724 | erot = 2.57226369508359 | epot = -12.562769257908 | etot = -9.13334912957266 +272000 ekin = 0.845541083724155 | erot = 2.57096110909456 | epot = -12.5498513223268 | etot = -9.13334912950808 +273000 ekin = 0.840983736969839 | erot = 2.56364270819375 | epot = -12.5379755745176 | etot = -9.13334912935399 +274000 ekin = 0.846103061110545 | erot = 2.55054497183583 | epot = -12.5299971620895 | etot = -9.13334912914318 +275000 ekin = 0.863570741244989 | erot = 2.53260377851036 | epot = -12.5295236486812 | etot = -9.13334912892586 +276000 ekin = 0.895419299415286 | erot = 2.51114645014759 | epot = -12.5399148783703 | etot = -9.13334912880747 +277000 ekin = 0.942302359418826 | erot = 2.48734970425668 | epot = -12.563001192512 | etot = -9.13334912883648 +278000 ekin = 1.00299069941595 | erot = 2.46199112036399 | epot = -12.5983309488096 | etot = -9.13334912902968 +279000 ekin = 1.0743456158927 | erot = 2.4352977459076 | epot = -12.6429924911397 | etot = -9.13334912933943 +280000 ekin = 1.15182340984049 | erot = 2.4071159636552 | epot = -12.6922885031802 | etot = -9.13334912968449 +281000 ekin = 1.23030856581844 | erot = 2.37726964751242 | epot = -12.7409273433238 | etot = -9.13334912999295 +282000 ekin = 1.30483974879804 | erot = 2.34551973870782 | epot = -12.7837086176988 | etot = -9.13334913019296 +283000 ekin = 1.37151257999484 | erot = 2.31231452819892 | epot = -12.8171762384383 | etot = -9.1333491302445 +284000 ekin = 1.42789685319431 | erot = 2.27901843146214 | epot = -12.8402644148117 | etot = -9.13334913015527 +285000 ekin = 1.47299679574515 | erot = 2.24762833985833 | epot = -12.8539742655641 | etot = -9.13334912996062 +286000 ekin = 1.50701906587751 | erot = 2.2205005628335 | epot = -12.8608687584219 | etot = -9.13334912971089 +287000 ekin = 1.53099472144815 | erot = 2.19999584806531 | epot = -12.8643396989725 | etot = -9.133349129459 +288000 ekin = 1.54636449768925 | erot = 2.18811490987536 | epot = -12.8678285368153 | etot = -9.13334912925072 +289000 ekin = 1.55461163491252 | erot = 2.18618804174404 | epot = -12.874148805774 | etot = -9.13334912911742 +290000 ekin = 1.5569942867472 | erot = 2.19466879450655 | epot = -12.8850122103273 | etot = -9.13334912907358 +291000 ekin = 1.55439775255695 | erot = 2.21306131818056 | epot = -12.9008081998541 | etot = -9.13334912911663 +292000 ekin = 1.54729960240307 | erot = 2.23998314422064 | epot = -12.9206318758547 | etot = -9.13334912923097 +293000 ekin = 1.53582108608452 | erot = 2.27333490842462 | epot = -12.9425051239033 | etot = -9.13334912939421 +294000 ekin = 1.51982864506225 | erot = 2.31049721096962 | epot = -12.963674985627 | etot = -9.13334912959509 +295000 ekin = 1.4990515421338 | erot = 2.34851873984041 | epot = -12.9809194117674 | etot = -9.13334912979322 +296000 ekin = 1.47319364802849 | erot = 2.38443281021178 | epot = -12.9909755882228 | etot = -9.13334912998248 +297000 ekin = 1.44203124546021 | erot = 2.41536854590052 | epot = -12.9907489215106 | etot = -9.13334913014987 +298000 ekin = 1.40549976702133 | erot = 2.438674090462 | epot = -12.9775229877658 | etot = -9.13334913028248 +299000 ekin = 1.36377241662842 | erot = 2.45204871800543 | epot = -12.9491702650007 | etot = -9.13334913036682 +300000 ekin = 1.31732711912188 | erot = 2.4536840809266 | epot = -12.9043603304393 | etot = -9.13334913039078 +301000 ekin = 1.2669902241474 | erot = 2.44240353914669 | epot = -12.8427428936401 | etot = -9.13334913034601 +302000 ekin = 1.21394210637168 | erot = 2.41777278593021 | epot = -12.7650640225331 | etot = -9.13334913023125 +303000 ekin = 1.1596741442933 | erot = 2.380151896837 | epot = -12.6731751711843 | etot = -9.13334913005402 +304000 ekin = 1.10589726251281 | erot = 2.33066939618196 | epot = -12.5699157885238 | etot = -9.13334912982902 +305000 ekin = 1.05441504199238 | erot = 2.27111808933726 | epot = -12.4588822609056 | etot = -9.13334912957594 +306000 ekin = 1.00698421397122 | erot = 2.20379218514064 | epot = -12.3441255284267 | etot = -9.13334912931484 +307000 ekin = 0.965188337627229 | erot = 2.13129764385414 | epot = -12.2298351105443 | etot = -9.13334912906297 +308000 ekin = 0.930345631944139 | erot = 2.05636814615571 | epot = -12.1200629069324 | etot = -9.13334912883259 +309000 ekin = 0.903461768092625 | erot = 1.98167791132874 | epot = -12.0184888080534 | etot = -9.13334912863207 +310000 ekin = 0.885228515007679 | erot = 1.90967870211578 | epot = -11.9282563455879 | etot = -9.13334912846441 +311000 ekin = 0.876047647700181 | erot = 1.84263812610051 | epot = -11.8520349021326 | etot = -9.13334912833191 +312000 ekin = 0.876068182198755 | erot = 1.78248869456891 | epot = -11.7919060050058 | etot = -9.13334912823816 +313000 ekin = 0.88522398596972 | erot = 1.73072892882223 | epot = -11.7493020429808 | etot = -9.13334912818882 +314000 ekin = 0.903258342515012 | erot = 1.68832066988356 | epot = -11.7249281405897 | etot = -9.13334912819118 +315000 ekin = 0.929731391718417 | erot = 1.65558558099718 | epot = -11.7186661009682 | etot = -9.1333491282526 +316000 ekin = 0.964013828970745 | erot = 1.63211973509034 | epot = -11.7294826924389 | etot = -9.1333491283778 +317000 ekin = 1.00527629211694 | erot = 1.61675326466471 | epot = -11.7553786853475 | etot = -9.13334912856588 +318000 ekin = 1.05248736450164 | erot = 1.60758570940571 | epot = -11.7934222027149 | etot = -9.13334912880761 +319000 ekin = 1.10443332868176 | erot = 1.60212494474522 | epot = -11.8399074025106 | etot = -9.13334912908365 +320000 ekin = 1.1597692492088 | erot = 1.5975452610542 | epot = -11.890663639627 | etot = -9.133349129364 +321000 ekin = 1.21710352305734 | erot = 1.59105554518188 | epot = -11.941508197852 | etot = -9.13334912961278 +322000 ekin = 1.2751075118954 | erot = 1.58033324923112 | epot = -11.9887898909202 | etot = -9.13334912979368 +323000 ekin = 1.33263084645785 | erot = 1.56394390937369 | epot = -12.0299238857107 | etot = -9.1333491298792 +324000 ekin = 1.38879590712293 | erot = 1.54164678485268 | epot = -12.0637918218341 | etot = -9.13334912985847 +325000 ekin = 1.44304623679791 | erot = 1.51450056885294 | epot = -12.0908959353913 | etot = -9.13334912974046 +326000 ekin = 1.49513435445767 | erot = 1.4847307306608 | epot = -12.1132142146709 | etot = -9.13334912955244 +327000 ekin = 1.54505065938433 | erot = 1.45538400860376 | epot = -12.1337837973218 | etot = -9.13334912933371 +328000 ekin = 1.59290981434341 | erot = 1.4298478820938 | epot = -12.1561068255642 | etot = -9.133349129127 +329000 ekin = 1.63881860975713 | erot = 1.41133335467837 | epot = -12.1835010934069 | etot = -9.13334912897138 +330000 ekin = 1.68274896183183 | erot = 1.40240729591395 | epot = -12.2185053866427 | etot = -9.13334912889693 +331000 ekin = 1.72443467169651 | erot = 1.40463116342082 | epot = -12.2624149640402 | etot = -9.1333491289229 +332000 ekin = 1.7633053367441 | erot = 1.41833479327521 | epot = -12.3149892590753 | etot = -9.13334912905599 +333000 ekin = 1.79846823309365 | erot = 1.44253834966298 | epot = -12.3743557120453 | etot = -9.13334912928862 +334000 ekin = 1.82874900591171 | erot = 1.47503277033936 | epot = -12.4371309058484 | etot = -9.13334912959735 +335000 ekin = 1.85279616115881 | erot = 1.5126357019759 | epot = -12.498780993077 | etot = -9.13334912994232 +336000 ekin = 1.8692763055882 | erot = 1.55160162438249 | epot = -12.5542270602391 | etot = -9.13334913026845 +337000 ekin = 1.8771173541396 | erot = 1.5882004977342 | epot = -12.5986669823881 | etot = -9.1333491305143 +338000 ekin = 1.87574840923173 | erot = 1.61938868723024 | epot = -12.6284862270853 | etot = -9.13334913062332 +339000 ekin = 1.86534866362707 | erot = 1.64338736517947 | epot = -12.6420851593667 | etot = -9.13334913056018 +340000 ekin = 1.84695798886959 | erot = 1.66009075059862 | epot = -12.64039786979 | etot = -9.1333491303218 +341000 ekin = 1.82243969076597 | erot = 1.67114820362691 | epot = -12.6269370243332 | etot = -9.13334912994032 +342000 ekin = 1.79428655955809 | erot = 1.67969211618998 | epot = -12.6073278052229 | etot = -9.13334912947479 +343000 ekin = 1.76531632972456 | erot = 1.68978090506957 | epot = -12.5884463637896 | etot = -9.13334912899551 +344000 ekin = 1.73833039739185 | erot = 1.70570000747079 | epot = -12.5773795334318 | etot = -9.1333491285692 +345000 ekin = 1.7158058906016 | erot = 1.73127559556382 | epot = -12.5804306144134 | etot = -9.13334912824796 +346000 ekin = 1.69966353097473 | erot = 1.76931234934788 | epot = -12.6023250083889 | etot = -9.13334912806627 +347000 ekin = 1.69112042623157 | erot = 1.82120184302299 | epot = -12.6456713972978 | etot = -9.1333491280432 +348000 ekin = 1.69061396982628 | erot = 1.88669704033633 | epot = -12.7106601383482 | etot = -9.13334912818561 +349000 ekin = 1.69777681788073 | erot = 1.96382926866215 | epot = -12.7949552150328 | etot = -9.13334912848994 +350000 ekin = 1.71145115010129 | erot = 2.04895591402571 | epot = -12.8937561930686 | etot = -9.13334912894162 +351000 ekin = 1.72974629646061 | erot = 2.13695636910536 | epot = -13.0000517950752 | etot = -9.13334912950918 +352000 ekin = 1.75015893903836 | erot = 2.22162008456652 | epot = -13.105128153744 | etot = -9.13334913013911 +353000 ekin = 1.76978034905474 | erot = 2.29627029646031 | epot = -13.1993997762706 | etot = -9.13334913075554 +354000 ekin = 1.78560210911901 | erot = 2.35462017023483 | epot = -13.2735714106197 | etot = -9.13334913126588 +355000 ekin = 1.79489785472813 | erot = 2.39176336004244 | epot = -13.3200103463512 | etot = -9.13334913158058 +356000 ekin = 1.7956139324659 | erot = 2.40509186859607 | epot = -13.3340549327001 | etot = -9.13334913163815 +357000 ekin = 1.78667091072658 | erot = 2.39487614135014 | epot = -13.3148961835039 | etot = -9.13334913142721 +358000 ekin = 1.7681016723056 | erot = 2.3642989799425 | epot = -13.2657497831719 | etot = -9.13334913092383 +359000 ekin = 1.74170569044756 | erot = 2.31907684809719 | epot = -13.1941316689289 | etot = -9.13334913038417 +360000 ekin = 1.70943632676256 | erot = 2.26611368397356 | epot = -13.1088991405421 | etot = -9.13334912980602 +361000 ekin = 1.67315005965508 | erot = 2.2123416661589 | epot = -13.0188408550996 | etot = -9.13334912928563 +362000 ekin = 1.63480994001619 | erot = 2.16376887379963 | epot = -12.9319279427068 | etot = -9.13334912889101 +363000 ekin = 1.5962260605757 | erot = 2.1246998668386 | epot = -12.8542750560708 | etot = -9.13334912865646 +364000 ekin = 1.55890205833795 | erot = 2.09734631559849 | epot = -12.7895975025214 | etot = -9.133349128585 +365000 ekin = 1.52397421076766 | erot = 2.08181308416726 | epot = -12.7391364235909 | etot = -9.13334912865599 +366000 ekin = 1.49221260733989 | erot = 2.07639009796191 | epot = -12.7019518341345 | etot = -9.13334912883268 +367000 ekin = 1.4640595236492 | erot = 2.07805510122135 | epot = -12.6754637539425 | etot = -9.133349129072 +368000 ekin = 1.43967726932343 | erot = 2.08307216057558 | epot = -12.6560985592322 | etot = -9.13334912933319 +369000 ekin = 1.41899010811432 | erot = 2.08756917147235 | epot = -12.6399084091713 | etot = -9.13334912958465 +370000 ekin = 1.4017155735671 | erot = 2.08800173652844 | epot = -12.6230664399006 | etot = -9.13334912980506 +371000 ekin = 1.38739280854812 | erot = 2.08146226240604 | epot = -12.6022042009356 | etot = -9.13334912998148 +372000 ekin = 1.3754234030853 | erot = 2.06585193702315 | epot = -12.5746244702122 | etot = -9.13334913010378 +373000 ekin = 1.36513752357851 | erot = 2.03996886737135 | epot = -12.5384555211115 | etot = -9.13334913016165 +374000 ekin = 1.35583949105109 | erot = 2.00351975772453 | epot = -12.4927083789448 | etot = -9.13334913016913 +375000 ekin = 1.34694157711384 | erot = 1.95716038268554 | epot = -12.437451089867 | etot = -9.13334913006761 +376000 ekin = 1.33814968105194 | erot = 1.90258032253335 | epot = -12.374079133482 | etot = -9.13334912989673 +377000 ekin = 1.32936261120742 | erot = 1.84227265725224 | epot = -12.3049843981359 | etot = -9.13334912967628 +378000 ekin = 1.32063159991288 | erot = 1.77926043319027 | epot = -12.2332411625417 | etot = -9.13334912943852 +379000 ekin = 1.31208340368805 | erot = 1.71672941783618 | epot = -12.1621619507397 | etot = -9.13334912921549 +380000 ekin = 1.30384179784167 | erot = 1.65764204155762 | epot = -12.0948329684323 | etot = -9.13334912903296 +381000 ekin = 1.29657917475797 | erot = 1.60487100826659 | epot = -12.0347993118439 | etot = -9.13334912881932 +382000 ekin = 1.29092190134667 | erot = 1.56061067707055 | epot = -11.9848817072419 | etot = -9.13334912882472 +383000 ekin = 1.28620909068407 | erot = 1.52536833769981 | epot = -11.9449265572222 | etot = -9.13334912883829 +384000 ekin = 1.28205683099622 | erot = 1.49922806168804 | epot = -11.9146340215154 | etot = -9.13334912883115 +385000 ekin = 1.27850478017866 | erot = 1.48216189144808 | epot = -11.8940158004137 | etot = -9.13334912878696 +386000 ekin = 1.27603762173996 | erot = 1.47423730493007 | epot = -11.8836240553798 | etot = -9.13334912870974 +387000 ekin = 1.27548287271909 | erot = 1.47565716104739 | epot = -11.8844891623898 | etot = -9.13334912862331 +388000 ekin = 1.2778004458578 | erot = 1.4866096409743 | epot = -11.8977592153981 | etot = -9.13334912856596 +389000 ekin = 1.28381262703566 | erot = 1.50697425852415 | epot = -11.9241360141379 | etot = -9.13334912857811 +390000 ekin = 1.29393930260839 | erot = 1.53598035068258 | epot = -11.9632687819853 | etot = -9.1333491286943 +391000 ekin = 1.30800074456088 | erot = 1.5719098492446 | epot = -12.013259722734 | etot = -9.13334912892847 +392000 ekin = 1.32513099179432 | erot = 1.61197584867722 | epot = -12.0704559697429 | etot = -9.13334912927137 +393000 ekin = 1.3438254300013 | erot = 1.65241448883401 | epot = -12.1295890485245 | etot = -9.13334912968923 +394000 ekin = 1.36212102398624 | erot = 1.68881012624764 | epot = -12.1842802803621 | etot = -9.13334913012818 +395000 ekin = 1.37788072140303 | erot = 1.71661593054073 | epot = -12.2278457824672 | etot = -9.13334913052342 +396000 ekin = 1.38913154512392 | erot = 1.73181112618384 | epot = -12.2542918021045 | etot = -9.13334913079678 +397000 ekin = 1.3943935747973 | erot = 1.73153617599127 | epot = -12.2592788817204 | etot = -9.13334913093185 +398000 ekin = 1.39293904659178 | erot = 1.71441550438834 | epot = -12.2407036818554 | etot = -9.1333491308753 +399000 ekin = 1.38493174777428 | erot = 1.68094766350971 | epot = -12.1992285419453 | etot = -9.13334913066127 +400000 ekin = 1.37142116074086 | erot = 1.6333076419797 | epot = -12.1380779330255 | etot = -9.13334913030493 +401000 ekin = 1.35412991252432 | erot = 1.57501044311775 | epot = -12.0624894855338 | etot = -9.13334912989174 +402000 ekin = 1.33517991856886 | erot = 1.51048364980092 | epot = -11.9790126977736 | etot = -9.13334912940385 +403000 ekin = 1.31709653187253 | erot = 1.44458891478936 | epot = -11.8950345755997 | etot = -9.13334912893783 +404000 ekin = 1.30234590493855 | erot = 1.38198365576739 | epot = -11.8176786892404 | etot = -9.13334912853445 +405000 ekin = 1.29301391716251 | erot = 1.32673455588818 | epot = -11.7530976012879 | etot = -9.13334912823722 +406000 ekin = 1.29065467462767 | erot = 1.28204116436315 | epot = -11.7060449670158 | etot = -9.133349128025 +407000 ekin = 1.29643237294773 | erot = 1.2500643658834 | epot = -11.6798458667495 | etot = -9.13334912791839 +408000 ekin = 1.31094700615227 | erot = 1.23190986721439 | epot = -11.6762060012819 | etot = -9.13334912791524 +409000 ekin = 1.33422438303342 | erot = 1.22763489752168 | epot = -11.6952084085692 | etot = -9.13334912801405 +410000 ekin = 1.36572014154933 | erot = 1.23628017302415 | epot = -11.7353494427848 | etot = -9.13334912821129 +411000 ekin = 1.4043266876074 | erot = 1.25592548503495 | epot = -11.7936013011427 | etot = -9.13334912850032 +412000 ekin = 1.44839088645843 | erot = 1.28379672627791 | epot = -11.8655367416032 | etot = -9.13334912886682 +413000 ekin = 1.49576795241837 | erot = 1.31646032748887 | epot = -11.9455774091897 | etot = -9.13334912928247 +414000 ekin = 1.54394920889458 | erot = 1.35014055217844 | epot = -12.0274388907757 | etot = -9.13334912970263 +415000 ekin = 1.5902942170517 | erot = 1.38116660571189 | epot = -12.104809952833 | etot = -9.13334913006945 +416000 ekin = 1.63235973909137 | erot = 1.40649922749338 | epot = -12.172208096909 | etot = -9.13334913032422 +417000 ekin = 1.66825800489265 | erot = 1.42422016761247 | epot = -12.2258273029362 | etot = -9.13334913043104 +418000 ekin = 1.69693219837303 | erot = 1.43381449957587 | epot = -12.2640958283224 | etot = -9.13334913037349 +419000 ekin = 1.7182495189487 | erot = 1.43620625779753 | epot = -12.2878049069294 | etot = -9.13334913018312 +420000 ekin = 1.7328833743066 | erot = 1.43350825350923 | epot = -12.2997407577259 | etot = -9.13334912991011 +421000 ekin = 1.74204129532477 | erot = 1.42856028675097 | epot = -12.3039507116849 | etot = -9.1333491296092 +422000 ekin = 1.74713701807814 | erot = 1.42445618730966 | epot = -12.3049423347143 | etot = -9.13334912932652 +423000 ekin = 1.74949063384811 | erot = 1.42413436044518 | epot = -12.3069741233966 | etot = -9.13334912910334 +424000 ekin = 1.75009754643101 | erot = 1.43005641925257 | epot = -12.3135030946294 | etot = -9.13334912894587 +425000 ekin = 1.74947257256809 | erot = 1.4441240080241 | epot = -12.3269457094753 | etot = -9.13334912888314 +426000 ekin = 1.69664946387641 | erot = 1.40011304962925 | epot = -12.2301116346042 | etot = -9.13334912109858 +427000 ekin = 1.76448154345776 | erot = 1.46695774969997 | epot = -12.3647884699761 | etot = -9.13334917681841 +428000 ekin = 1.7786404038279 | erot = 1.51204937412251 | epot = -12.4240389057576 | etot = -9.13334912780716 +429000 ekin = 1.77744254090706 | erot = 1.55645173379881 | epot = -12.4672434028096 | etot = -9.13334912810371 +430000 ekin = 1.76864481713971 | erot = 1.60567169371162 | epot = -12.5076656392884 | etot = -9.13334912843703 +431000 ekin = 1.75041443993107 | erot = 1.6565563851412 | epot = -12.5403199538332 | etot = -9.13334912876093 +432000 ekin = 1.72143753020987 | erot = 1.70559294341302 | epot = -12.5603796026437 | etot = -9.13334912902085 +433000 ekin = 1.68129756274263 | erot = 1.74934007551102 | epot = -12.5639867674181 | etot = -9.13334912916441 +434000 ekin = 1.63077650980017 | erot = 1.78490039303275 | epot = -12.5490260319871 | etot = -9.13334912915421 +435000 ekin = 1.57198882084538 | erot = 1.81033246556191 | epot = -12.5156704153873 | etot = -9.13334912897997 +436000 ekin = 1.50828072851522 | erot = 1.82489908961114 | epot = -12.4665289467908 | etot = -9.13334912866448 +437000 ekin = 1.44388315301276 | erot = 1.82908776308031 | epot = -12.4063200443509 | etot = -9.13334912825785 +438000 ekin = 1.38337900429759 | erot = 1.82441107452581 | epot = -12.3411392066477 | etot = -9.13334912782426 +439000 ekin = 1.33110407576258 | erot = 1.81306694504145 | epot = -12.277520148228 | etot = -9.13334912742398 +440000 ekin = 1.29061754889026 | erot = 1.79757475508433 | epot = -12.221541431074 | etot = -9.13334912709939 +441000 ekin = 1.26434687832171 | erot = 1.7804860060747 | epot = -12.1781820112658 | etot = -9.13334912686943 +442000 ekin = 1.25344985037928 | erot = 1.76421040799502 | epot = -12.1510093851073 | etot = -9.13334912673305 +443000 ekin = 1.25787308938399 | erot = 1.75093400476763 | epot = -12.1421562208298 | etot = -9.13334912667816 +444000 ekin = 1.27654491138777 | erot = 1.74256727852075 | epot = -12.1524613166011 | etot = -9.13334912669253 +445000 ekin = 1.30762960642446 | erot = 1.74066161517084 | epot = -12.1816403483637 | etot = -9.13334912676842 +446000 ekin = 1.34878485335192 | erot = 1.74626611357143 | epot = -12.2284000938269 | etot = -9.13334912690351 +447000 ekin = 1.39739993763702 | erot = 1.75974793458134 | epot = -12.2904969993176 | etot = -9.13334912709922 +448000 ekin = 1.45076649190871 | erot = 1.78060717934201 | epot = -12.3647227986021 | etot = -9.13334912735142 +449000 ekin = 1.5062399960533 | erot = 1.80738848344772 | epot = -12.4469776071498 | etot = -9.13334912764873 +450000 ekin = 1.56138908054573 | erot = 1.83773497344423 | epot = -12.5324731819601 | etot = -9.13334912797012 +451000 ekin = 1.61412412964502 | erot = 1.86859865234508 | epot = -12.616071910276 | etot = -9.13334912828589 +452000 ekin = 1.66280931630096 | erot = 1.89658548036465 | epot = -12.6927439252276 | etot = -9.13334912856203 +453000 ekin = 1.70634971637078 | erot = 1.91837476586891 | epot = -12.7580736110103 | etot = -9.13334912877057 +454000 ekin = 1.74423056750361 | erot = 1.93111374790724 | epot = -12.8086934443052 | etot = -9.13334912889435 +455000 ekin = 1.77648988409887 | erot = 1.9327029137826 | epot = -12.8425419268132 | etot = -9.13334912893172 +456000 ekin = 1.80361911556749 | erot = 1.92192628287876 | epot = -12.8588945273416 | etot = -9.13334912889534 +457000 ekin = 1.82640016706236 | erot = 1.89842961390005 | epot = -12.8581789097698 | etot = -9.13334912880743 +458000 ekin = 1.84570455025966 | erot = 1.86259298695791 | epot = -12.8416466659118 | etot = -9.13334912869422 +459000 ekin = 1.86229070170983 | erot = 1.81535342315176 | epot = -12.8109932534385 | etot = -9.13334912857691 +460000 ekin = 1.87663848085905 | erot = 1.75803306182803 | epot = -12.7680206711598 | etot = -9.13334912847276 +461000 ekin = 1.88883864523233 | erot = 1.69219746384304 | epot = -12.7143852374636 | etot = -9.13334912838823 +462000 ekin = 1.89856203652349 | erot = 1.61956678027435 | epot = -12.6514779451215 | etot = -9.13334912832368 +463000 ekin = 1.9051022176453 | erot = 1.54196437877836 | epot = -12.5804157246989 | etot = -9.13334912827526 +464000 ekin = 1.90747686786717 | erot = 1.46127993198471 | epot = -12.5021059280858 | etot = -9.1333491282339 +465000 ekin = 1.90457977356229 | erot = 1.37946070091726 | epot = -12.4173896026645 | etot = -9.13334912818491 +466000 ekin = 1.89536572152405 | erot = 1.29851485172146 | epot = -12.3272297013661 | etot = -9.13334912812057 +467000 ekin = 1.87901831710062 | erot = 1.22048659414375 | epot = -12.2328540392793 | etot = -9.13334912803494 +468000 ekin = 1.85509917792147 | erot = 1.14739126284037 | epot = -12.135839568689 | etot = -9.13334912792715 +469000 ekin = 1.8236660510741 | erot = 1.08110787535072 | epot = -12.0381230542261 | etot = -9.13334912780131 +470000 ekin = 1.785352160757 | erot = 1.02324127043659 | epot = -11.9419425588568 | etot = -9.1333491276632 +471000 ekin = 1.74141051513467 | erot = 0.974982090043445 | epot = -11.8497417326962 | etot = -9.13334912751811 +472000 ekin = 1.69372019706013 | erot = 0.937000644454747 | epot = -11.7640699688855 | etot = -9.13334912737064 +473000 ekin = 1.64473632771046 | erot = 0.909402534931637 | epot = -11.6874879898683 | etot = -9.13334912722617 +474000 ekin = 1.59734995177427 | erot = 0.891755018431329 | epot = -11.6224540973001 | etot = -9.13334912709447 +475000 ekin = 1.55462885495311 | erot = 0.883174765260048 | epot = -11.5711527472037 | etot = -9.1333491269905 +476000 ekin = 1.51944866261213 | erot = 0.882459888569459 | epot = -11.5352576781123 | etot = -9.13334912693073 +477000 ekin = 1.49408243529076 | erot = 0.888250161716788 | epot = -11.5156817239344 | etot = -9.13334912692685 +478000 ekin = 1.47985622585666 | erot = 0.899197335532742 | epot = -11.5124026883704 | etot = -9.13334912698098 +479000 ekin = 1.47695373952882 | erot = 0.914115348457448 | epot = -11.5244182150791 | etot = -9.13334912709281 +480000 ekin = 1.48439477575485 | erot = 0.932072516620887 | epot = -11.549816419617 | etot = -9.13334912724127 +481000 ekin = 1.50022741217548 | erot = 0.952423999184216 | epot = -11.5860005387809 | etot = -9.13334912742123 +482000 ekin = 1.52172985963465 | erot = 0.974754211846534 | epot = -11.6298331991066 | etot = -9.13334912762538 +483000 ekin = 1.54567018241554 | erot = 0.998770450814832 | epot = -11.6777897610751 | etot = -9.13334912784471 +484000 ekin = 1.56858614723153 | erot = 1.0241976351087 | epot = -11.7261329104078 | etot = -9.13334912806762 +485000 ekin = 1.58707346955154 | erot = 1.05070585623162 | epot = -11.7711284540615 | etot = -9.1333491282783 +486000 ekin = 1.59807103603186 | erot = 1.07788995424715 | epot = -11.8093101187377 | etot = -9.13334912845869 +487000 ekin = 1.59911980804544 | erot = 1.10529931942212 | epot = -11.8377682560593 | etot = -9.1333491285917 +488000 ekin = 1.58856342116781 | erot = 1.13249736396266 | epot = -11.8544099137963 | etot = -9.13334912866581 +489000 ekin = 1.56566142904843 | erot = 1.15911683125853 | epot = -11.8581273889845 | etot = -9.13334912867754 +490000 ekin = 1.53060268554808 | erot = 1.18488502427396 | epot = -11.8488368384543 | etot = -9.13334912863223 +491000 ekin = 1.48443427069631 | erot = 1.20959914016058 | epot = -11.8273825393282 | etot = -9.13334912847127 +492000 ekin = 1.42930345354614 | erot = 1.23291829593421 | epot = -11.7955708778632 | etot = -9.13334912838287 +493000 ekin = 1.36749564145311 | erot = 1.25438544605179 | epot = -11.7552302157793 | etot = -9.13334912827441 +494000 ekin = 1.30137262988227 | erot = 1.27348228002641 | epot = -11.7082040380627 | etot = -9.133349128154 +495000 ekin = 1.23360970817153 | erot = 1.28954660636253 | epot = -11.6565054425604 | etot = -9.13334912802634 +496000 ekin = 1.16375548641149 | erot = 1.30023195608786 | epot = -11.597336620543 | etot = -9.13334917804361 +497000 ekin = 1.02574644939893 | erot = 1.24927230426525 | epot = -11.4083678755046 | etot = -9.13334912184043 +498000 ekin = 1.13339044616149 | erot = 1.24939677704534 | epot = -11.5161363891128 | etot = -9.13334916590599 +499000 ekin = 1.16434762393305 | erot = 1.25864673155132 | epot = -11.5563434800389 | etot = -9.13334912455449 +500000 ekin = 1.16768486506821 | erot = 1.2576934444408 | epot = -11.5587274345822 | etot = -9.13334912507316 +501000 ekin = 1.17559895497582 | erot = 1.25038915442767 | epot = -11.5593372343047 | etot = -9.1333491249012 +502000 ekin = 1.18926606273961 | erot = 1.23784323633194 | epot = -11.5604584237508 | etot = -9.13334912467929 +503000 ekin = 1.20982408114966 | erot = 1.22204157664462 | epot = -11.5652147822324 | etot = -9.13334912443811 +504000 ekin = 1.23811782737063 | erot = 1.20572865378543 | epot = -11.5771956053586 | etot = -9.13334912420251 +505000 ekin = 1.27460966228801 | erot = 1.19199209322219 | epot = -11.5999508795096 | etot = -9.1333491239994 +506000 ekin = 1.31928047819605 | erot = 1.18393687677926 | epot = -11.6365664788287 | etot = -9.1333491238534 +507000 ekin = 1.37157700900509 | erot = 1.18435118386592 | epot = -11.6892773166525 | etot = -9.13334912378151 +508000 ekin = 1.43042502721541 | erot = 1.1954118748155 | epot = -11.7591860258226 | etot = -9.1333491237917 +509000 ekin = 1.49431413372851 | erot = 1.21846596295587 | epot = -11.8461292205661 | etot = -9.1333491238817 +510000 ekin = 1.56143815899979 | erot = 1.25390781315292 | epot = -11.9486950961947 | etot = -9.13334912404201 +511000 ekin = 1.62985405359528 | erot = 1.30115550673861 | epot = -12.0643586845933 | etot = -9.13334912425937 +512000 ekin = 1.69760948238436 | erot = 1.35871536004144 | epot = -12.189673966948 | etot = -9.13334912452224 +513000 ekin = 1.76279412854786 | erot = 1.42431355746588 | epot = -12.320456810837 | etot = -9.13334912482321 +514000 ekin = 1.82349978434223 | erot = 1.49507387317583 | epot = -12.4519227826749 | etot = -9.1333491251568 +515000 ekin = 1.87772649131747 | erot = 1.56773414235918 | epot = -12.5788097591887 | etot = -9.13334912551208 +516000 ekin = 1.92332299298554 | erot = 1.63891274675679 | epot = -12.6955848656063 | etot = -9.13334912586395 +517000 ekin = 1.95805681102128 | erot = 1.70543998933813 | epot = -12.7968459265308 | etot = -9.13334912617134 +518000 ekin = 1.97984991947085 | erot = 1.76473849815031 | epot = -12.8779375440072 | etot = -9.13334912638607 +519000 ekin = 1.98711819296778 | erot = 1.81518192784685 | epot = -12.9356492472837 | etot = -9.1333491264691 +520000 ekin = 1.97908911077294 | erot = 1.85632478174878 | epot = -12.9687630189323 | etot = -9.13334912641058 +521000 ekin = 1.95594858056491 | erot = 1.8889276079652 | epot = -12.9782253147548 | etot = -9.13334912622471 +522000 ekin = 1.91881161738285 | erot = 1.9147558223734 | epot = -12.9669165657056 | etot = -9.13334912594938 +523000 ekin = 1.86954045343398 | erot = 1.93620351350197 | epot = -12.93909309257 | etot = -9.13334912563406 +524000 ekin = 1.8104733218181 | erot = 1.9558227102207 | epot = -12.8996451573689 | etot = -9.13334912533007 +525000 ekin = 1.74413482435815 | erot = 1.97582576721553 | epot = -12.8533097166586 | etot = -9.1333491250849 +526000 ekin = 1.67297434025038 | erot = 1.99761678040426 | epot = -12.8039402455911 | etot = -9.13334912493644 +527000 ekin = 1.59916865616304 | erot = 2.02141684187611 | epot = -12.7539346229441 | etot = -9.133349124905 +528000 ekin = 1.52452149634748 | erot = 2.04605877912595 | epot = -12.7039294004604 | etot = -9.13334912498693 +529000 ekin = 1.4504814163811 | erot = 2.06903286947822 | epot = -12.6528634110099 | etot = -9.13334912515059 +530000 ekin = 1.37827485203411 | erot = 2.08683821123111 | epot = -12.5984621886047 | etot = -9.13334912533946 +531000 ekin = 1.30911544825195 | erot = 2.09562136598219 | epot = -12.5380859397189 | etot = -9.13334912548476 +532000 ekin = 1.24441932206898 | erot = 2.09198653946324 | epot = -12.4697549870569 | etot = -9.13334912552464 +533000 ekin = 1.18594679653143 | erot = 2.07377924595515 | epot = -12.3930751679089 | etot = -9.13334912542228 +534000 ekin = 1.13581312461343 | erot = 2.04062941960209 | epot = -12.3097916693922 | etot = -9.13334912517671 +535000 ekin = 1.09635528031359 | erot = 1.99411201499583 | epot = -12.2238164201305 | etot = -9.13334912482111 +536000 ekin = 1.06988655695511 | erot = 1.93750945181444 | epot = -12.1407451331814 | etot = -9.13334912441183 +537000 ekin = 1.05839509271139 | erot = 1.87547351818609 | epot = -12.067217734889 | etot = -9.13334912399155 +538000 ekin = 1.06323891385367 | erot = 1.8133142469846 | epot = -12.0099022845153 | etot = -9.13334912367703 +539000 ekin = 1.08487929969803 | erot = 1.75562392314644 | epot = -11.9738523463361 | etot = -9.13334912349166 +540000 ekin = 1.12268189022786 | erot = 1.70611667318395 | epot = -11.9621476868843 | etot = -9.13334912347248 +541000 ekin = 1.17481105395673 | erot = 1.66717481230729 | epot = -11.9753349899007 | etot = -9.13334912363666 +542000 ekin = 1.23824417790755 | erot = 1.63956314455092 | epot = -12.0111564464361 | etot = -9.13334912397767 +543000 ekin = 1.30892832431888 | erot = 1.62236761446567 | epot = -12.0646450632456 | etot = -9.13334912446102 +544000 ekin = 1.38208514507386 | erot = 1.61318872881507 | epot = -12.1286229989176 | etot = -9.13334912502866 +545000 ekin = 1.45263801175973 | erot = 1.60857948401639 | epot = -12.1945666213809 | etot = -9.13334912560476 +546000 ekin = 1.51570974605503 | erot = 1.60467377472855 | epot = -12.2537326468924 | etot = -9.13334912610883 +547000 ekin = 1.56711452712105 | erot = 1.5978880038179 | epot = -12.2983516574116 | etot = -9.13334912647268 +548000 ekin = 1.60376221827936 | erot = 1.58554162816907 | epot = -12.3226529731024 | etot = -9.13334912665393 +549000 ekin = 1.62391041626163 | erot = 1.56625626421581 | epot = -12.3235158071214 | etot = -9.13334912664393 +550000 ekin = 1.62723358008958 | erot = 1.54012357329004 | epot = -12.3007062798231 | etot = -9.13334912644349 +551000 ekin = 1.61471889891675 | erot = 1.50851459571133 | epot = -12.2565826207707 | etot = -9.13334912614266 +552000 ekin = 1.58843016682431 | erot = 1.47348936384652 | epot = -12.195268656439 | etot = -9.13334912576819 +553000 ekin = 1.5512009811002 | erot = 1.43753302719441 | epot = -12.1220831336622 | etot = -9.13334912536755 +554000 ekin = 1.50631636213267 | erot = 1.4031875532353 | epot = -12.0428530403443 | etot = -9.13334912497632 +555000 ekin = 1.45722878986597 | erot = 1.37279698200258 | epot = -11.9633748964865 | etot = -9.13334912461799 +556000 ekin = 1.40732293285248 | erot = 1.34837590639291 | epot = -11.88904796355 | etot = -9.13334912430461 +557000 ekin = 1.35973750772925 | erot = 1.3315770703911 | epot = -11.8246637021615 | etot = -9.13334912404111 +558000 ekin = 1.31723590732991 | erot = 1.32371628032827 | epot = -11.7743013114881 | etot = -9.13334912382991 +559000 ekin = 1.28211028309157 | erot = 1.32580526483769 | epot = -11.7412646716038 | etot = -9.13334912367457 +560000 ekin = 1.25610590404874 | erot = 1.33855626265837 | epot = -11.7280112902885 | etot = -9.13334912358135 +561000 ekin = 1.24035844263297 | erot = 1.36234138770184 | epot = -11.7360489538933 | etot = -9.13334912355851 +562000 ekin = 1.23534624012624 | erot = 1.39711468447221 | epot = -11.7658100482125 | etot = -9.13334912361409 +563000 ekin = 1.24087113988399 | erot = 1.44233150297995 | epot = -11.8165517666127 | etot = -9.13334912374876 +564000 ekin = 1.25609129143005 | erot = 1.49691875867199 | epot = -11.8863591740536 | etot = -9.13334912395155 +565000 ekin = 1.2796301584255 | erot = 1.55937933470603 | epot = -11.972358617318 | etot = -9.13334912418645 +566000 ekin = 1.30976945418403 | erot = 1.62795664725485 | epot = -12.0710752258852 | etot = -9.13334912444628 +567000 ekin = 1.34469873511273 | erot = 1.70073738336314 | epot = -12.1787852431648 | etot = -9.13334912468897 +568000 ekin = 1.38275779930725 | erot = 1.77591787229441 | epot = -12.2920247965046 | etot = -9.13334912490297 +569000 ekin = 1.4226029414226 | erot = 1.85183127901131 | epot = -12.4077833455266 | etot = -9.1333491250927 +570000 ekin = 1.46311433096011 | erot = 1.92670412003824 | epot = -12.5231675763641 | etot = -9.13334912536576 +571000 ekin = 1.50327753328895 | erot = 1.99853100879653 | epot = -12.6351576677648 | etot = -9.13334912567935 +572000 ekin = 1.54192966726684 | erot = 2.06497613729043 | epot = -12.7402549304304 | etot = -9.13334912587309 +573000 ekin = 1.57823855407023 | erot = 2.12427016695884 | epot = -12.8358578469846 | etot = -9.13334912595553 +574000 ekin = 1.61207502224351 | erot = 2.17570201380467 | epot = -12.9211261619166 | etot = -9.13334912586839 +575000 ekin = 1.64402582173823 | erot = 2.22028441014227 | epot = -12.9976593575043 | etot = -9.13334912562384 +576000 ekin = 1.67538587678429 | erot = 2.26042238856638 | epot = -13.0691573906398 | etot = -9.13334912528911 +577000 ekin = 1.70789209379029 | erot = 2.29915883242772 | epot = -13.1404000511839 | etot = -9.1333491249659 +578000 ekin = 1.74326819508472 | erot = 2.33909725076652 | epot = -13.2157145705981 | etot = -9.13334912474687 +579000 ekin = 1.7827223183835 | erot = 2.38182643842429 | epot = -13.2978978815009 | etot = -9.13334912469309 +580000 ekin = 1.82652189373004 | erot = 2.42751679139928 | epot = -13.3873878099607 | etot = -9.13334912483141 +581000 ekin = 1.87370675175411 | erot = 2.47480205694032 | epot = -13.4818579338668 | etot = -9.13334912517237 +582000 ekin = 1.92197052578507 | erot = 2.52092715153303 | epot = -13.5762468029763 | etot = -9.13334912565824 +583000 ekin = 1.96774925896911 | erot = 2.56227660801606 | epot = -13.6633749932238 | etot = -9.13334912623863 +584000 ekin = 2.00657374540242 | erot = 2.59498886542731 | epot = -13.7349117376481 | etot = -9.13334912681841 +585000 ekin = 2.03371871575722 | erot = 2.61566274200203 | epot = -13.7827305850397 | etot = -9.13334912728048 +586000 ekin = 2.04507827703309 | erot = 2.62214006251279 | epot = -13.8005674670606 | etot = -9.13334912751474 +587000 ekin = 2.03806243485681 | erot = 2.61411994888867 | epot = -13.7855315112034 | etot = -9.13334912745792 +588000 ekin = 2.01223115184381 | erot = 2.59335030111902 | epot = -13.7389305800864 | etot = -9.13334912712354 +589000 ekin = 1.96942837554574 | erot = 2.56324673362673 | epot = -13.6660242357749 | etot = -9.13334912660243 +590000 ekin = 1.91334419958977 | erot = 2.52801524733261 | epot = -13.5747085729524 | etot = -9.13334912603005 +591000 ekin = 1.8486538333072 | erot = 2.49158313368731 | epot = -13.4735860925282 | etot = -9.1333491255337 +592000 ekin = 1.78006004419711 | erot = 2.45674050608303 | epot = -13.3701496754634 | etot = -9.13334912518328 +593000 ekin = 1.71159279762265 | erot = 2.42478693109097 | epot = -13.2697288536906 | etot = -9.13334912497694 +594000 ekin = 1.64634946405468 | erot = 2.39569805901288 | epot = -13.1753966479367 | etot = -9.1333491248691 +595000 ekin = 1.58659479949042 | erot = 2.3685443255726 | epot = -13.0884882498803 | etot = -9.13334912481725 +596000 ekin = 1.53398103551517 | erot = 2.34182175785605 | epot = -13.0091519181797 | etot = -9.13334912480847 +597000 ekin = 1.4896944162268 | erot = 2.31355286210882 | epot = -12.936596403185 | etot = -9.13334912484939 +598000 ekin = 1.45449014890496 | erot = 2.28129539496237 | epot = -12.8691346688077 | etot = -9.13334912494036 +599000 ekin = 1.42868283605997 | erot = 2.24230571380088 | epot = -12.8043376749196 | etot = -9.13334912505876 +600000 ekin = 1.41215819512801 | erot = 2.19421771509534 | epot = -12.7397250351187 | etot = -9.13334912489538 +601000 ekin = 1.40437980063629 | erot = 2.13675092848644 | epot = -12.6744798541813 | etot = -9.1333491250586 +602000 ekin = 1.40442466853112 | erot = 2.06863595764755 | epot = -12.6064097512949 | etot = -9.13334912511623 +603000 ekin = 1.41112302449405 | erot = 1.98998056957968 | epot = -12.5344527191431 | etot = -9.13334912506935 +604000 ekin = 1.42310135151954 | erot = 1.90274524323251 | epot = -12.4591957196945 | etot = -9.13334912494249 +605000 ekin = 1.43883447822283 | erot = 1.81030632011497 | epot = -12.3824899231074 | etot = -9.13334912476965 +606000 ekin = 1.45673760094997 | erot = 1.71684240505229 | epot = -12.3069291305841 | etot = -9.13334912458189 +607000 ekin = 1.47529863712971 | erot = 1.62672298753391 | epot = -12.2353707490645 | etot = -9.13334912440092 +608000 ekin = 1.49323166610194 | erot = 1.54399943869403 | epot = -12.1705802290343 | etot = -9.13334912423836 +609000 ekin = 1.5096125661562 | erot = 1.47208306434206 | epot = -12.115044754606 | etot = -9.13334912410772 +610000 ekin = 1.52396039431241 | erot = 1.41350705715335 | epot = -12.0708165754585 | etot = -9.13334912399274 +611000 ekin = 1.53622860047036 | erot = 1.3699244374139 | epot = -12.0395021618062 | etot = -9.13334912392191 +612000 ekin = 1.54668536626181 | erot = 1.34205362873153 | epot = -12.0220881189018 | etot = -9.13334912390848 +613000 ekin = 1.55571309695671 | erot = 1.32960894336099 | epot = -12.0186711642871 | etot = -9.13334912396935 +614000 ekin = 1.56356369221744 | erot = 1.33131277562655 | epot = -12.0282255919628 | etot = -9.13334912411877 +615000 ekin = 1.57013881826736 | erot = 1.34494539761822 | epot = -12.048433340221 | etot = -9.13334912433545 +616000 ekin = 1.57485681904016 | erot = 1.36757312206296 | epot = -12.0757790657592 | etot = -9.13334912465612 +617000 ekin = 1.57672646781345 | erot = 1.39546251366801 | epot = -12.1055381065021 | etot = -9.13334912502063 +618000 ekin = 1.57456346737962 | erot = 1.42448013453604 | epot = -12.1323927272915 | etot = -9.13334912537588 +619000 ekin = 1.56732946470294 | erot = 1.45059208152824 | epot = -12.1512706718915 | etot = -9.1333491256603 +620000 ekin = 1.55451321754076 | erot = 1.47039334455628 | epot = -12.1582556879148 | etot = -9.13334912581774 +621000 ekin = 1.53644782338588 | erot = 1.48161304591014 | epot = -12.1514099951073 | etot = -9.13334912581127 +622000 ekin = 1.51447783518566 | erot = 1.48347710481991 | epot = -12.1313040656385 | etot = -9.13334912563293 +623000 ekin = 1.49092960733246 | erot = 1.47683215248968 | epot = -12.1011108851291 | etot = -9.13334912530692 +624000 ekin = 1.46886130170239 | erot = 1.46422198591643 | epot = -12.0664324125277 | etot = -9.13334912490889 +625000 ekin = 1.45155188812839 | erot = 1.44918251594374 | epot = -12.0340835285544 | etot = -9.13334912448225 +626000 ekin = 1.44224748158087 | erot = 1.4353339959185 | epot = -12.0109306015706 | etot = -9.13334912407122 +627000 ekin = 1.44381530880132 | erot = 1.42638005354872 | epot = -12.0035444860845 | etot = -9.1333491237345 +628000 ekin = 1.45833081620235 | erot = 1.42560824875323 | epot = -12.0172881884922 | etot = -9.13334912353658 +629000 ekin = 1.48676985537149 | erot = 1.43535417577217 | epot = -12.0554731546308 | etot = -9.13334912348712 +630000 ekin = 1.528664170492 | erot = 1.4568918451359 | epot = -12.1189051392527 | etot = -9.13334912362481 +631000 ekin = 1.58193413338957 | erot = 1.49015054897711 | epot = -12.2054338063838 | etot = -9.13334912401709 +632000 ekin = 1.64234851055675 | erot = 1.53357750659073 | epot = -12.3092751416891 | etot = -9.13334912454161 +633000 ekin = 1.70466841197052 | erot = 1.58426390210257 | epot = -12.4222814392219 | etot = -9.13334912514886 +634000 ekin = 1.76318354699381 | erot = 1.63860587790759 | epot = -12.535138550635 | etot = -9.13334912573357 +635000 ekin = 1.8124262503481 | erot = 1.69306627320837 | epot = -12.638841649741 | etot = -9.13334912618454 +636000 ekin = 1.84805557838161 | erot = 1.74492785470264 | epot = -12.7263325594983 | etot = -9.13334912641409 +637000 ekin = 1.86755595284793 | erot = 1.79286465559443 | epot = -12.7937697348522 | etot = -9.13334912640983 +638000 ekin = 1.87047357468866 | erot = 1.83697965057618 | epot = -12.8408023514712 | etot = -9.13334912620637 +639000 ekin = 1.85817220593381 | erot = 1.87849437006827 | epot = -12.8700157018828 | etot = -9.13334912588074 +640000 ekin = 1.83325502875035 | erot = 1.91930247136817 | epot = -12.885906625631 | etot = -9.13334912551248 +641000 ekin = 1.79889805051669 | erot = 1.96149522932472 | epot = -12.8937424049988 | etot = -9.13334912515733 +642000 ekin = 1.75833330345023 | erot = 2.0070145451738 | epot = -12.8986969734783 | etot = -9.13334912485424 +643000 ekin = 1.7145240073878 | erot = 2.05742054585298 | epot = -12.9052936778359 | etot = -9.1333491245951 +644000 ekin = 1.67006045206809 | erot = 2.11379950766841 | epot = -12.9172090841662 | etot = -9.13334912442973 +645000 ekin = 1.62710169193889 | erot = 2.17652829047939 | epot = -12.9369791067753 | etot = -9.13334912435698 +646000 ekin = 1.58731920571272 | erot = 2.24499987972462 | epot = -12.9656682098071 | etot = -9.13334912436974 +647000 ekin = 1.5519287985018 | erot = 2.31774723145838 | epot = -13.0030251544523 | etot = -9.13334912449209 +648000 ekin = 1.52155547404621 | erot = 2.3921684940519 | epot = -13.0470730928258 | etot = -9.13334912472772 +649000 ekin = 1.49615701172682 | erot = 2.46459269466547 | epot = -13.0940988314671 | etot = -9.13334912507481 +650000 ekin = 1.47495820408236 | erot = 2.53042613107603 | epot = -13.138733460677 | etot = -9.1333491255186 +651000 ekin = 1.4564475827599 | erot = 2.58442104122353 | epot = -13.1742177500108 | etot = -9.13334912602733 +652000 ekin = 1.43848054670156 | erot = 2.62109720356034 | epot = -13.1929268768081 | etot = -9.13334912654621 +653000 ekin = 1.41853538646776 | erot = 2.63533318879173 | epot = -13.1872177022564 | etot = -9.1333491269969 +654000 ekin = 1.39414099594694 | erot = 2.62311445987691 | epot = -13.1506045831147 | etot = -9.13334912729084 +655000 ekin = 1.36342278664523 | erot = 2.58232798191781 | epot = -13.0790998958933 | etot = -9.13334912733024 +656000 ekin = 1.32754554559948 | erot = 2.51343997306954 | epot = -12.9743346448116 | etot = -9.13334912614261 +657000 ekin = 1.07738759791682 | erot = 2.44669612964251 | epot = -12.6574327807916 | etot = -9.13334905323232 +658000 ekin = 1.00652014230921 | erot = 2.49084781648346 | epot = -12.6307170433487 | etot = -9.13334908455601 +659000 ekin = 1.07240085018084 | erot = 2.42929901832081 | epot = -12.6350489837861 | etot = -9.1333491152845 +660000 ekin = 1.09381648981083 | erot = 2.30102308262149 | epot = -12.5281886879259 | etot = -9.13334911549354 +661000 ekin = 1.11701334338237 | erot = 2.16959631554663 | epot = -12.4199587738214 | etot = -9.13334911489242 +662000 ekin = 1.14263894058173 | erot = 2.04231481246177 | epot = -12.3183028674908 | etot = -9.13334911444725 +663000 ekin = 1.17093665277224 | erot = 1.92510458370076 | epot = -12.2293903506475 | etot = -9.13334911417454 +664000 ekin = 1.20146324496915 | erot = 1.8220700951119 | epot = -12.1568824541682 | etot = -9.13334911408712 +665000 ekin = 1.23289032448006 | erot = 1.73564836427905 | epot = -12.1018878027985 | etot = -9.13334911403939 +666000 ekin = 1.2634046445521 | erot = 1.66702592668336 | epot = -12.0637796854973 | etot = -9.13334911426185 +667000 ekin = 1.29102574814559 | erot = 1.61488086820582 | epot = -12.0392557309127 | etot = -9.13334911456134 +668000 ekin = 1.31376054134881 | erot = 1.57649712773753 | epot = -12.0236067839909 | etot = -9.13334911490453 +669000 ekin = 1.3298940456542 | erot = 1.54828621181595 | epot = -12.011529372697 | etot = -9.13334911522682 +670000 ekin = 1.33826340890721 | erot = 1.5264084479743 | epot = -11.9980209723649 | etot = -9.13334911548336 +671000 ekin = 1.33847461323328 | erot = 1.50724764864746 | epot = -11.9790713775201 | etot = -9.13334911563934 +672000 ekin = 1.33101969554674 | erot = 1.4878130613914 | epot = -11.952181872615 | etot = -9.13334911567686 +673000 ekin = 1.31737035051182 | erot = 1.46610228052969 | epot = -11.9168217466015 | etot = -9.13334911555997 +674000 ekin = 1.299925217982 | erot = 1.44131241760688 | epot = -11.8745867509632 | etot = -9.13334911537436 +675000 ekin = 1.28129254582506 | erot = 1.41347048294476 | epot = -11.828112143904 | etot = -9.13334911513414 +676000 ekin = 1.26413925333698 | erot = 1.38336835396547 | epot = -11.7808567221864 | etot = -9.13334911488393 +677000 ekin = 1.25080949629915 | erot = 1.35227525692454 | epot = -11.7364338679129 | etot = -9.1333491146892 +678000 ekin = 1.2424032588376 | erot = 1.32122246363687 | epot = -11.6969748370303 | etot = -9.13334911455584 +679000 ekin = 1.23935164124574 | erot = 1.29124446461166 | epot = -11.6639452203543 | etot = -9.13334911449693 +680000 ekin = 1.24151057851449 | erot = 1.26358348831428 | epot = -11.6384431811727 | etot = -9.13334911434394 +681000 ekin = 1.24810791985032 | erot = 1.23998966300598 | epot = -11.62144669732 | etot = -9.13334911446373 +682000 ekin = 1.25738088472151 | erot = 1.22073219170914 | epot = -11.6114621910585 | etot = -9.13334911462782 +683000 ekin = 1.26715254863656 | erot = 1.20554909695297 | epot = -11.6060507603977 | etot = -9.13334911480812 +684000 ekin = 1.2752193688386 | erot = 1.19392995257013 | epot = -11.6024984363854 | etot = -9.13334911497663 +685000 ekin = 1.27965818657545 | erot = 1.18525667281522 | epot = -11.5982639744926 | etot = -9.13334911510194 +686000 ekin = 1.27906445706152 | erot = 1.17887846191265 | epot = -11.5912920341632 | etot = -9.13334911518902 +687000 ekin = 1.2726826175359 | erot = 1.17407129022586 | epot = -11.58010302302 | etot = -9.13334911525825 +688000 ekin = 1.26041914406282 | erot = 1.1700760478386 | epot = -11.5638443071276 | etot = -9.1333491152262 +689000 ekin = 1.24287938495211 | erot = 1.16656725574678 | epot = -11.5427957558543 | etot = -9.13334911515544 +690000 ekin = 1.22118240404644 | erot = 1.16336387131462 | epot = -11.5178953904187 | etot = -9.13334911505765 +691000 ekin = 1.19679867225082 | erot = 1.16037339233329 | epot = -11.4905211795285 | etot = -9.13334911494444 +692000 ekin = 1.17139142555397 | erot = 1.15758648593257 | epot = -11.4623270263125 | etot = -9.13334911482593 +693000 ekin = 1.14685376597261 | erot = 1.1551923286753 | epot = -11.4353952091868 | etot = -9.13334911453894 +694000 ekin = 1.12537035278758 | erot = 1.15368599836399 | epot = -11.4124054656026 | etot = -9.13334911445106 +695000 ekin = 1.10824764597567 | erot = 1.15324052660636 | epot = -11.3948372869626 | etot = -9.13334911438055 +696000 ekin = 1.09641524899228 | erot = 1.15407441364761 | epot = -11.3838387769728 | etot = -9.13334911433286 +697000 ekin = 1.0904070695986 | erot = 1.15645735234538 | epot = -11.3802135362596 | etot = -9.13334911431564 +698000 ekin = 1.09030542376286 | erot = 1.16063392710768 | epot = -11.3842884651973 | etot = -9.13334911432678 +699000 ekin = 1.09552536141978 | erot = 1.16669639941913 | epot = -11.3955708751994 | etot = -9.13334911436046 +700000 ekin = 1.1052737980317 | erot = 1.17478862115996 | epot = -11.4134115336258 | etot = -9.13334911443418 +701000 ekin = 1.11851271408066 | erot = 1.18492470948297 | epot = -11.4367865380862 | etot = -9.13334911452258 +702000 ekin = 1.13395549372637 | erot = 1.19694667251813 | epot = -11.4642512808728 | etot = -9.13334911462828 +703000 ekin = 1.15018285433147 | erot = 1.21057055971496 | epot = -11.4941025287891 | etot = -9.13334911474272 +704000 ekin = 1.16576673457706 | erot = 1.22535908060261 | epot = -11.5244749300354 | etot = -9.13334911485575 +705000 ekin = 1.17938915503319 | erot = 1.24076765314193 | epot = -11.5535059231314 | etot = -9.13334911495629 +706000 ekin = 1.18994261306167 | erot = 1.25622348494748 | epot = -11.579515213043 | etot = -9.13334911503388 +707000 ekin = 1.19660107195369 | erot = 1.27122780267454 | epot = -11.601177989708 | etot = -9.13334911507973 +708000 ekin = 1.19885615186576 | erot = 1.28546332267785 | epot = -11.617668589632 | etot = -9.13334911508841 +709000 ekin = 1.1965198150939 | erot = 1.29888532038554 | epot = -11.628754250538 | etot = -9.13334911505853 +710000 ekin = 1.18969957497071 | erot = 1.31177606554453 | epot = -11.6348247555083 | etot = -9.13334911499308 +711000 ekin = 1.17875387602807 | erot = 1.32474791483134 | epot = -11.6368509057591 | etot = -9.13334911489969 +712000 ekin = 1.16423391783875 | erot = 1.33868945229183 | epot = -11.6362724849197 | etot = -9.13334911478913 +713000 ekin = 1.14681758773094 | erot = 1.35466305350686 | epot = -11.6348297559143 | etot = -9.1333491146765 +714000 ekin = 1.12724173590673 | erot = 1.37373509013708 | epot = -11.6343259406199 | etot = -9.13334911457606 +715000 ekin = 1.10624050749987 | erot = 1.39681075797293 | epot = -11.6364003799747 | etot = -9.13334911450186 +716000 ekin = 1.08449847088997 | erot = 1.42446438143983 | epot = -11.6423119667947 | etot = -9.13334911446493 +717000 ekin = 1.062625867303 | erot = 1.45678801962439 | epot = -11.6527630013996 | etot = -9.13334911447222 +718000 ekin = 1.04116056517795 | erot = 1.49328580498299 | epot = -11.667795484685 | etot = -9.13334911452401 +719000 ekin = 1.02059756446694 | erot = 1.53283565405871 | epot = -11.6867823331394 | etot = -9.13334911461372 +720000 ekin = 1.0014427609137 | erot = 1.57373478107053 | epot = -11.7085266567121 | etot = -9.13334911472792 +721000 ekin = 0.984282698239887 | erot = 1.61383653730308 | epot = -11.7314683503902 | etot = -9.13334911484722 +722000 ekin = 0.969856334574209 | erot = 1.65076935457979 | epot = -11.7539748041074 | etot = -9.13334911495343 +723000 ekin = 0.95910907409578 | erot = 1.68219090540018 | epot = -11.7746490945164 | etot = -9.1333491150204 +724000 ekin = 0.953206498551931 | erot = 1.70610525279512 | epot = -11.7926608663832 | etot = -9.13334911503619 +725000 ekin = 0.953487871458107 | erot = 1.72112406444521 | epot = -11.8079610509 | etot = -9.13334911499673 +726000 ekin = 0.961348420448078 | erot = 1.7266421875565 | epot = -11.8213397229149 | etot = -9.13334911491036 +727000 ekin = 0.978055186998605 | erot = 1.72290320032085 | epot = -11.8343075021142 | etot = -9.13334911479471 +728000 ekin = 1.00452582497582 | erot = 1.71095374106527 | epot = -11.8488286807127 | etot = -9.13334911467165 +729000 ekin = 1.04110137579789 | erot = 1.69252215340265 | epot = -11.8669726437678 | etot = -9.13334911456729 +730000 ekin = 1.08735958690186 | erot = 1.66981008957452 | epot = -11.8905187909812 | etot = -9.13334911450487 +731000 ekin = 1.14200418374912 | erot = 1.64524141705526 | epot = -11.9205947153065 | etot = -9.13334911450213 +732000 ekin = 1.20285318014081 | erot = 1.62119095712685 | epot = -11.9573932518376 | etot = -9.13334911456996 +733000 ekin = 1.26692596391318 | erot = 1.59976528909515 | epot = -12.0000403677099 | etot = -9.13334911470158 +734000 ekin = 1.33064406417848 | erot = 1.5825428988019 | epot = -12.0465360778876 | etot = -9.13334911490722 +735000 ekin = 1.39013484388352 | erot = 1.57032898632949 | epot = -12.0938129453713 | etot = -9.13334911515826 +736000 ekin = 1.44157509139475 | erot = 1.56317476788337 | epot = -12.1380989747049 | etot = -9.13334911542673 +737000 ekin = 1.48157845589651 | erot = 1.56044545881246 | epot = -12.1753730303849 | etot = -9.13334911567597 +738000 ekin = 1.50757504378036 | erot = 1.56100911666817 | epot = -12.2019332763157 | etot = -9.13334911586718 +739000 ekin = 1.51813561812383 | erot = 1.56352092529265 | epot = -12.2150056593813 | etot = -9.13334911596481 +740000 ekin = 1.51318914849343 | erot = 1.56675183784834 | epot = -12.2132901022861 | etot = -9.13334911594438 +741000 ekin = 1.49408865830186 | erot = 1.56989906103806 | epot = -12.1973368351381 | etot = -9.13334911579818 +742000 ekin = 1.46350061535747 | erot = 1.5728002570046 | epot = -12.1696499879022 | etot = -9.13334911554011 +743000 ekin = 1.42512524134019 | erot = 1.57593310600514 | epot = -12.1344074625113 | etot = -9.133349115166 +744000 ekin = 1.3833848758548 | erot = 1.58054361278093 | epot = -12.0972776034317 | etot = -9.13334911479593 +745000 ekin = 1.34281951274205 | erot = 1.5882358284043 | epot = -12.0644044556002 | etot = -9.13334911445384 +746000 ekin = 1.30747334765641 | erot = 1.60047096980676 | epot = -12.0412934316593 | etot = -9.13334911419612 +747000 ekin = 1.28046646005764 | erot = 1.61821768665688 | epot = -12.0320332608056 | etot = -9.13334911409104 +748000 ekin = 1.26367955924 | erot = 1.64132893143407 | epot = -12.0383576048422 | etot = -9.13334911416815 +749000 ekin = 1.2574293442043 | erot = 1.66831440024512 | epot = -12.0590928588854 | etot = -9.13334911443597 +750000 ekin = 1.26047795508285 | erot = 1.6962844861488 | epot = -12.0901115560805 | etot = -9.13334911484889 +751000 ekin = 1.27026186447622 | erot = 1.72133386886176 | epot = -12.1249448486758 | etot = -9.13334911533786 +752000 ekin = 1.28339547086858 | erot = 1.73919075506032 | epot = -12.1559353417357 | etot = -9.13334911580678 +753000 ekin = 1.2963595746712 | erot = 1.74596876192164 | epot = -12.1756774528099 | etot = -9.13334911621709 +754000 ekin = 1.3059915874138 | erot = 1.73885024063525 | epot = -12.1781909444351 | etot = -9.13334911638605 +755000 ekin = 1.31024888116544 | erot = 1.7168351146831 | epot = -12.1604331121877 | etot = -9.13334911633919 +756000 ekin = 1.30846938321887 | erot = 1.68097972249687 | epot = -12.1227982218053 | etot = -9.13334911608958 +757000 ekin = 1.30124985041718 | erot = 1.63419006476544 | epot = -12.0687890308696 | etot = -9.13334911568699 +758000 ekin = 1.29019641090838 | erot = 1.58073563388972 | epot = -12.0042811600002 | etot = -9.13334911520213 +759000 ekin = 1.27761222227934 | erot = 1.52554636406397 | epot = -11.9365077010399 | etot = -9.13334911469657 +760000 ekin = 1.26609069507073 | erot = 1.4734869303843 | epot = -11.8729267397118 | etot = -9.13334911425681 +761000 ekin = 1.25808964011953 | erot = 1.42869550462328 | epot = -11.8201342586644 | etot = -9.13334911392157 +762000 ekin = 1.25572222200879 | erot = 1.39407442311085 | epot = -11.7831457588663 | etot = -9.13334911374665 +763000 ekin = 1.26054534570068 | erot = 1.37090045943868 | epot = -11.764794918833 | etot = -9.1333491136936 +764000 ekin = 1.27353435440278 | erot = 1.35887199085961 | epot = -11.765755459052 | etot = -9.13334911378957 +765000 ekin = 1.2949668260023 | erot = 1.35616457697726 | epot = -11.7844805169704 | etot = -9.13334911399081 +766000 ekin = 1.32454629042533 | erot = 1.35977679502324 | epot = -11.8176721997097 | etot = -9.13334911426109 +767000 ekin = 1.36163954272201 | erot = 1.3661863222321 | epot = -11.861174979507 | etot = -9.13334911455294 +768000 ekin = 1.40531019892957 | erot = 1.37181010082622 | epot = -11.9104694145828 | etot = -9.13334911482705 +769000 ekin = 1.45446512869437 | erot = 1.37353498050302 | epot = -11.961349224236 | etot = -9.13334911503857 +770000 ekin = 1.50793050152716 | erot = 1.36921125648765 | epot = -12.0104908732492 | etot = -9.13334911523436 +771000 ekin = 1.5638961669376 | erot = 1.35775090659989 | epot = -12.0549961887936 | etot = -9.1333491152561 +772000 ekin = 1.62113703504958 | erot = 1.33970323503865 | epot = -12.094189385275 | etot = -9.13334911518681 +773000 ekin = 1.67872851569995 | erot = 1.317029829878 | epot = -12.1291074606382 | etot = -9.13334911506024 +774000 ekin = 1.73569257109284 | erot = 1.29264163249231 | epot = -12.1616833185055 | etot = -9.13334911492038 +775000 ekin = 1.79085656134002 | erot = 1.26988000050848 | epot = -12.194085676658 | etot = -9.1333491148095 +776000 ekin = 1.84276100468616 | erot = 1.25197534036964 | epot = -12.2280854598125 | etot = -9.1333491147567 +777000 ekin = 1.88967118604117 | erot = 1.24159765890511 | epot = -12.2646179597164 | etot = -9.13334911477014 +778000 ekin = 1.92971622261019 | erot = 1.24057583213674 | epot = -12.3036411695857 | etot = -9.13334911483877 +779000 ekin = 1.96113164255194 | erot = 1.24980912492691 | epot = -12.3442898824175 | etot = -9.13334911493862 +780000 ekin = 1.98254203386542 | erot = 1.26932045666364 | epot = -12.3852116055708 | etot = -9.13334911504177 +781000 ekin = 1.99321406405968 | erot = 1.29840823518112 | epot = -12.4249714143686 | etot = -9.13334911512778 +782000 ekin = 1.99321095941016 | erot = 1.33580885491735 | epot = -12.4623689295136 | etot = -9.13334911518613 +783000 ekin = 1.98342491293678 | erot = 1.37983642298119 | epot = -12.4966104511338 | etot = -9.13334911521582 +784000 ekin = 1.96551238430177 | erot = 1.42849371621078 | epot = -12.5273552156807 | etot = -9.13334911516811 +785000 ekin = 1.94195910112175 | erot = 1.47961348821713 | epot = -12.5549217044983 | etot = -9.13334911515939 +786000 ekin = 1.91549982326227 | erot = 1.53087711626691 | epot = -12.5797260546635 | etot = -9.13334911513429 +787000 ekin = 1.88902915933248 | erot = 1.57997565975775 | epot = -12.6023539341816 | etot = -9.13334911509139 +788000 ekin = 1.8655374655416 | erot = 1.62478646025336 | epot = -12.6236730408307 | etot = -9.13334911503573 +789000 ekin = 1.84793067284303 | erot = 1.66350572426683 | epot = -12.6447855120723 | etot = -9.13334911496242 +790000 ekin = 1.83884831412254 | erot = 1.69477325871971 | epot = -12.6669706877348 | etot = -9.13334911489259 +791000 ekin = 1.84038435201585 | erot = 1.71768127848849 | epot = -12.6914147453579 | etot = -9.13334911485354 +792000 ekin = 1.85374621231349 | erot = 1.73169683790756 | epot = -12.7187921650971 | etot = -9.13334911487601 +793000 ekin = 1.8789217872984 | erot = 1.73653576924597 | epot = -12.7488066715285 | etot = -9.13334911498412 +794000 ekin = 1.91440510045612 | erot = 1.73204169928402 | epot = -12.7797959149171 | etot = -9.13334911517698 +795000 ekin = 1.95726697872637 | erot = 1.71818976217901 | epot = -12.8088058563243 | etot = -9.13334911541889 +796000 ekin = 2.00360851779882 | erot = 1.69525335459694 | epot = -12.8322109880418 | etot = -9.13334911564608 +797000 ekin = 2.04914358120617 | erot = 1.66405946742404 | epot = -12.8465521644182 | etot = -9.13334911578802 +798000 ekin = 2.08995546227648 | erot = 1.62623745953124 | epot = -12.8495420376086 | etot = -9.1333491158009 +799000 ekin = 2.12309292251377 | erot = 1.58427028116865 | epot = -12.8407123193673 | etot = -9.13334911568487 +800000 ekin = 2.14682990847639 | erot = 1.5412613855995 | epot = -12.821440409556 | etot = -9.13334911548006 +801000 ekin = 2.16058282772835 | erot = 1.50048202047673 | epot = -12.7944139634492 | etot = -9.13334911524412 +802000 ekin = 2.16461511109456 | erot = 1.46486615503426 | epot = -12.7628303811574 | etot = -9.13334911502858 +803000 ekin = 2.15969104316506 | erot = 1.43661335442589 | epot = -12.7296535124577 | etot = -9.13334911486671 +804000 ekin = 2.14679128687906 | erot = 1.41698988508608 | epot = -12.6971302867224 | etot = -9.1333491147573 +805000 ekin = 2.12692065943943 | erot = 1.40638520515076 | epot = -12.6666549793126 | etot = -9.13334911472241 +806000 ekin = 2.10099028263459 | erot = 1.40422932575195 | epot = -12.6385687231454 | etot = -9.13334911475883 +807000 ekin = 2.06982763841779 | erot = 1.40909451158688 | epot = -12.6122712648409 | etot = -9.13334911483622 +808000 ekin = 2.0341909229772 | erot = 1.41919422166664 | epot = -12.5867342595708 | etot = -9.13334911492697 +809000 ekin = 1.99478586655906 | erot = 1.4323885834077 | epot = -12.5605235650179 | etot = -9.13334911505111 +810000 ekin = 1.95230744546565 | erot = 1.44625258192577 | epot = -12.5319091425649 | etot = -9.13334911517351 +811000 ekin = 1.90747094188675 | erot = 1.45847148723069 | epot = -12.4992915443987 | etot = -9.13334911528121 +812000 ekin = 1.86102893102544 | erot = 1.4670396354808 | epot = -12.4614176818678 | etot = -9.13334911536157 +813000 ekin = 1.81416432243492 | erot = 1.47049868907024 | epot = -12.4180121266397 | etot = -9.13334911513457 +814000 ekin = 1.76902926167641 | erot = 1.46826739310675 | epot = -12.3706457700669 | etot = -9.13334911528372 +815000 ekin = 1.71533069952284 | erot = 1.45797598423766 | epot = -12.3066557947832 | etot = -9.13334911102266 +816000 ekin = 1.68468183703544 | erot = 1.43935942018881 | epot = -12.2573903676303 | etot = -9.13334911040601 +817000 ekin = 1.67569540452249 | erot = 1.42022759192753 | epot = -12.229272104597 | etot = -9.13334910814694 +818000 ekin = 1.65431804079221 | erot = 1.40071144599893 | epot = -12.1883785945503 | etot = -9.1333491077592 +819000 ekin = 1.63740188372281 | erot = 1.38256931716781 | epot = -12.1533203082747 | etot = -9.1333491073841 +820000 ekin = 1.62512170451317 | erot = 1.36928168853097 | epot = -12.1277525000666 | etot = -9.13334910702245 +821000 ekin = 1.61915909098214 | erot = 1.36404110716217 | epot = -12.1165493048504 | etot = -9.13334910670606 +822000 ekin = 1.62172343976694 | erot = 1.36925913748166 | epot = -12.1243316837646 | etot = -9.13334910651599 +823000 ekin = 1.63427494813012 | erot = 1.38616632191204 | epot = -12.1537903765495 | etot = -9.13334910650734 +824000 ekin = 1.65698382618083 | erot = 1.41459711185718 | epot = -12.2049300447293 | etot = -9.1333491066913 +825000 ekin = 1.68854753273397 | erot = 1.45301631842097 | epot = -12.2749129581916 | etot = -9.13334910703664 +826000 ekin = 1.72638863495593 | erot = 1.49875661579892 | epot = -12.3584943582411 | etot = -9.1333491074863 +827000 ekin = 1.76710423380173 | erot = 1.54839439234532 | epot = -12.4488477341213 | etot = -9.13334910797425 +828000 ekin = 1.80698482333454 | erot = 1.5981818490163 | epot = -12.5385157807934 | etot = -9.13334910844251 +829000 ekin = 1.84246939969648 | erot = 1.64447465718334 | epot = -12.6202931657233 | etot = -9.13334910884345 +830000 ekin = 1.87048980343148 | erot = 1.68412933439335 | epot = -12.6879682469634 | etot = -9.13334910913854 +831000 ekin = 1.88871335827799 | erot = 1.71486645418346 | epot = -12.7369289217595 | etot = -9.13334910929808 +832000 ekin = 1.89569916791839 | erot = 1.73558694752135 | epot = -12.7646352247427 | etot = -9.13334910930292 +833000 ekin = 1.89096344935692 | erot = 1.74659447552094 | epot = -12.7709070340301 | etot = -9.13334910915223 +834000 ekin = 1.87493429544964 | erot = 1.74964392180512 | epot = -12.7579273261423 | etot = -9.13334910888755 +835000 ekin = 1.84878280514247 | erot = 1.74762027308025 | epot = -12.7297521867453 | etot = -9.13334910852257 +836000 ekin = 1.8141447690964 | erot = 1.74421722088535 | epot = -12.6917110981203 | etot = -9.13334910813853 +837000 ekin = 1.77277875467461 | erot = 1.74335285139141 | epot = -12.6494807138681 | etot = -9.13334910780208 +838000 ekin = 1.7262444553165 | erot = 1.74841404792074 | epot = -12.608007610802 | etot = -9.13334910756481 +839000 ekin = 1.67568816111102 | erot = 1.76165550553764 | epot = -12.5706927741021 | etot = -9.1333491074534 +840000 ekin = 1.62179135099795 | erot = 1.78387657045046 | epot = -12.5390170289028 | etot = -9.13334910745439 +841000 ekin = 1.56488441151669 | erot = 1.81456573941819 | epot = -12.5127992584711 | etot = -9.13334910753619 +842000 ekin = 1.50517399563451 | erot = 1.85205645863854 | epot = -12.4905795619685 | etot = -9.13334910769547 +843000 ekin = 1.44300548284445 | erot = 1.89358112521172 | epot = -12.4699357158607 | etot = -9.13334910780454 +844000 ekin = 1.3790662063139 | erot = 1.93639685185152 | epot = -12.4488121660344 | etot = -9.13334910786901 +845000 ekin = 1.31446352833686 | erot = 1.97812996435259 | epot = -12.4259426005586 | etot = -9.13334910786912 +846000 ekin = 1.25068692329763 | erot = 2.01700234952521 | epot = -12.4010383806239 | etot = -9.13334910780111 +847000 ekin = 1.18947724708284 | erot = 2.0520432049065 | epot = -12.3748695596627 | etot = -9.13334910767339 +848000 ekin = 1.13265732505036 | erot = 2.08314733277112 | epot = -12.3491537653239 | etot = -9.13334910750245 +849000 ekin = 1.08197657770294 | erot = 2.11099249693677 | epot = -12.3263181819474 | etot = -9.13334910730764 +850000 ekin = 1.03899924538329 | erot = 2.13684654283616 | epot = -12.3091948953303 | etot = -9.13334910711086 +851000 ekin = 1.0050379248998 | erot = 2.16230618698294 | epot = -12.3006932188152 | etot = -9.13334910693251 +852000 ekin = 0.981116857874806 | erot = 2.18901371772547 | epot = -12.303479682391 | etot = -9.13334910679072 +853000 ekin = 0.967947652226109 | erot = 2.21839549971482 | epot = -12.3196922586421 | etot = -9.13334910670121 +854000 ekin = 0.965908910691589 | erot = 2.25145766399906 | epot = -12.3507156813621 | etot = -9.13334910667145 +855000 ekin = 0.975031148295586 | erot = 2.28866143867258 | epot = -12.397041693672 | etot = -9.13334910670388 +856000 ekin = 0.994993726121242 | erot = 2.32988587265462 | epot = -12.4582287055702 | etot = -9.13334910679431 +857000 ekin = 1.02514000046305 | erot = 2.37447147763437 | epot = -12.5329605850307 | etot = -9.13334910693331 +858000 ekin = 1.06451194043388 | erot = 2.42132581263115 | epot = -12.619186860173 | etot = -9.133349107108 +859000 ekin = 1.11189872921357 | erot = 2.46906217646335 | epot = -12.7143100129825 | etot = -9.13334910730561 +860000 ekin = 1.16588800432878 | erot = 2.51613734356884 | epot = -12.8153744554145 | etot = -9.13334910751683 +861000 ekin = 1.22490604809807 | erot = 2.56095681693069 | epot = -12.9192119727658 | etot = -9.13334910773705 +862000 ekin = 1.28723632580509 | erot = 2.60192847236006 | epot = -13.0225139061332 | etot = -9.13334910796808 +863000 ekin = 1.35101431938026 | erot = 2.63746581474994 | epot = -13.1218292423441 | etot = -9.13334910821392 +864000 ekin = 1.41420820518342 | erot = 2.66596355874572 | epot = -13.213520872407 | etot = -9.13334910847785 +865000 ekin = 1.47460562928395 | erot = 2.68578195464753 | epot = -13.2937366926894 | etot = -9.13334910875787 +866000 ekin = 1.52983303720344 | erot = 2.69527584728353 | epot = -13.3584579935301 | etot = -9.1333491090431 +867000 ekin = 1.57743376516387 | erot = 2.69288933097783 | epot = -13.4036722054545 | etot = -9.13334910931283 +868000 ekin = 1.61502389036922 | erot = 2.6773120050259 | epot = -13.4256850049327 | etot = -9.13334910953756 +869000 ekin = 1.64053051307865 | erot = 2.64766625530002 | epot = -13.4215458780626 | etot = -9.13334910968391 +870000 ekin = 1.65249590024801 | erot = 2.60367561918667 | epot = -13.3895206291558 | etot = -9.13334910972108 +871000 ekin = 1.65040511753722 | erot = 2.54576053416916 | epot = -13.3295147613346 | etot = -9.13334910962825 +872000 ekin = 1.63497077370924 | erot = 2.47502461265863 | epot = -13.2433444957684 | etot = -9.13334910940055 +873000 ekin = 1.60829551086502 | erot = 2.39312864673435 | epot = -13.1347732666517 | etot = -9.13334910905235 +874000 ekin = 1.57383856498032 | erot = 2.30208675138478 | epot = -13.0092744249818 | etot = -9.13334910861673 +875000 ekin = 1.53613967512839 | erot = 2.20404109166936 | epot = -12.8735298749402 | etot = -9.13334910814241 +876000 ekin = 1.50030007471879 | erot = 2.10106901470409 | epot = -12.7347181971093 | etot = -9.13334910768647 +877000 ekin = 1.47128183650484 | erot = 1.99505592488608 | epot = -12.5996868686966 | etot = -9.13334910730565 +878000 ekin = 1.45315269235295 | erot = 1.88764504255069 | epot = -12.4741468419469 | etot = -9.13334910704327 +879000 ekin = 1.44845009592847 | erot = 1.78026193725866 | epot = -12.3620611401045 | etot = -9.13334910691736 +880000 ekin = 1.4578339719446 | erot = 1.67420503622729 | epot = -12.2653881150876 | etot = -9.13334910691574 +881000 ekin = 1.48012455416729 | erot = 1.57078382964907 | epot = -12.1842574908159 | etot = -9.13334910699952 +882000 ekin = 1.51270015736965 | erot = 1.47147015192771 | epot = -12.1175194164139 | etot = -9.13334910711658 +883000 ekin = 1.55211568291642 | erot = 1.37801244883258 | epot = -12.0634772389683 | etot = -9.13334910721927 +884000 ekin = 1.59475301549556 | erot = 1.29246300163102 | epot = -12.0205651244041 | etot = -9.13334910727755 +885000 ekin = 1.63734681492121 | erot = 1.21709221485257 | epot = -11.9877881370563 | etot = -9.1333491072825 +886000 ekin = 1.67731211300055 | erot = 1.15420415260516 | epot = -11.9648653728478 | etot = -9.1333491072421 +887000 ekin = 1.71288068345475 | erot = 1.10590165063859 | epot = -11.9521314412662 | etot = -9.13334910717285 +888000 ekin = 1.74309500656892 | erot = 1.07385834531108 | epot = -11.9503024589743 | etot = -9.13334910709431 +889000 ekin = 1.76770969091248 | erot = 1.05913784424507 | epot = -11.9601966421833 | etot = -9.13334910702578 +890000 ekin = 1.78703240996246 | erot = 1.06207375035338 | epot = -11.9824552673014 | etot = -9.13334910698558 +891000 ekin = 1.8017232922488 | erot = 1.082207474664 | epot = -12.0172798739034 | etot = -9.13334910699064 +892000 ekin = 1.81257293682823 | erot = 1.11828058018261 | epot = -12.0642026240647 | etot = -9.13334910705388 +893000 ekin = 1.82028982711721 | erot = 1.16828769624953 | epot = -12.1219266305456 | etot = -9.13334910717881 +894000 ekin = 1.8253364972857 | erot = 1.2296028017134 | epot = -12.188288406358 | etot = -9.13334910735892 +895000 ekin = 1.82785071659948 | erot = 1.29918775470761 | epot = -12.2603875788813 | etot = -9.13334910757419 +896000 ekin = 1.82766966748405 | erot = 1.37387583335774 | epot = -12.3348946086366 | etot = -9.13334910779482 +897000 ekin = 1.82444603808765 | erot = 1.45069893543395 | epot = -12.4084940815094 | etot = -9.13334910798781 +898000 ekin = 1.81781661006481 | erot = 1.52720356355353 | epot = -12.4783692817434 | etot = -9.13334910812505 +899000 ekin = 1.80756915110211 | erot = 1.60168843027344 | epot = -12.5426066895664 | etot = -9.13334910819084 +900000 ekin = 1.79375843956525 | erot = 1.67330364929765 | epot = -12.6004111970495 | etot = -9.13334910818656 +901000 ekin = 1.7767431847654 | erot = 1.74197941463959 | epot = -12.6520717075347 | etot = -9.13334910812975 +902000 ekin = 1.75714245729137 | erot = 1.8081939440662 | epot = -12.6986855094068 | etot = -9.13334910804925 +903000 ekin = 1.73573344441754 | erot = 1.8726332598978 | epot = -12.7417158122925 | etot = -9.1333491079772 +904000 ekin = 1.71332625908703 | erot = 1.93582474191466 | epot = -12.7825001089422 | etot = -9.13334910794046 +905000 ekin = 1.69065428570444 | erot = 1.99783248438824 | epot = -12.8218358780465 | etot = -9.13334910795378 +906000 ekin = 1.66831072856122 | erot = 2.05808381416944 | epot = -12.8597436507486 | etot = -9.13334910801792 +907000 ekin = 1.6467458830389 | erot = 2.11535919821009 | epot = -12.895454189367 | etot = -9.13334910811806 +908000 ekin = 1.62631907114034 | erot = 2.16793324009784 | epot = -12.9276014194707 | etot = -9.13334910823256 +909000 ekin = 1.60738004100465 | erot = 2.21381581980632 | epot = -12.9545449691496 | etot = -9.13334910833859 +910000 ekin = 1.59034402491562 | erot = 2.25102295598621 | epot = -12.9747160893212 | etot = -9.13334910841939 +911000 ekin = 1.57572782711176 | erot = 2.27781488080808 | epot = -12.9868918163859 | etot = -9.13334910846606 +912000 ekin = 1.5641305468354 | erot = 2.29287003002579 | epot = -12.9903496853383 | etot = -9.13334910847715 +913000 ekin = 1.55616398737872 | erot = 2.29539983332877 | epot = -12.9849129291629 | etot = -9.13334910845537 +914000 ekin = 1.55235379274487 | erot = 2.28522760385718 | epot = -12.970930505006 | etot = -9.13334910840395 +915000 ekin = 1.55303636075987 | erot = 2.26284508695978 | epot = -12.9492305560465 | etot = -9.13334910832683 +916000 ekin = 1.55827003373375 | erot = 2.22943339359798 | epot = -12.9210525355621 | etot = -9.13334910823033 +917000 ekin = 1.56776924055917 | erot = 2.18681551597995 | epot = -12.8879338646642 | etot = -9.1333491081251 +918000 ekin = 1.58086450735735 | erot = 2.13731406706161 | epot = -12.8515276824457 | etot = -9.13334910802674 +919000 ekin = 1.59649190921672 | erot = 2.08351907893787 | epot = -12.8133600961056 | etot = -9.13334910795102 +920000 ekin = 1.61321892883775 | erot = 2.02800735916717 | epot = -12.7745753959154 | etot = -9.13334910791047 +921000 ekin = 1.62931395437988 | erot = 1.97307497751068 | epot = -12.7357380398015 | etot = -9.1333491079109 +922000 ekin = 1.64286104747039 | erot = 1.92053870341486 | epot = -12.6967488588336 | etot = -9.13334910794835 +923000 ekin = 1.65191234391482 | erot = 1.87163759208753 | epot = -12.6568990440141 | etot = -9.13334910801172 +924000 ekin = 1.65466206201883 | erot = 1.82703710614034 | epot = -12.6150482762435 | etot = -9.13334910808429 +925000 ekin = 1.64962158356706 | erot = 1.78691680129212 | epot = -12.5698874930069 | etot = -9.1333491081477 +926000 ekin = 1.635774357065 | erot = 1.75111283231405 | epot = -12.5202362975638 | etot = -9.13334910818478 +927000 ekin = 1.61269412581515 | erot = 1.71928618608427 | epot = -12.4653294200806 | etot = -9.13334910818114 +928000 ekin = 1.58061327338877 | erot = 1.69109387513308 | epot = -12.4050562566491 | etot = -9.13334910812727 +929000 ekin = 1.5404346571899 | erot = 1.66634444993847 | epot = -12.3401282151469 | etot = -9.13334910801855 +930000 ekin = 1.49368612297294 | erot = 1.64511875929311 | epot = -12.2721539901236 | etot = -9.13334910785752 +931000 ekin = 1.44242020036011 | erot = 1.6278309239394 | epot = -12.2036002319549 | etot = -9.1333491076554 +932000 ekin = 1.38906420478236 | erot = 1.61520048767696 | epot = -12.1376137998927 | etot = -9.13334910743335 +933000 ekin = 1.33622958396548 | erot = 1.60811568409747 | epot = -12.0776943752837 | etot = -9.1333491072207 +934000 ekin = 1.28649486983519 | erot = 1.60739378972276 | epot = -12.0272377666104 | etot = -9.13334910705249 +935000 ekin = 1.24218246526119 | erot = 1.61347919082763 | epot = -11.989010763051 | etot = -9.13334910696217 +936000 ekin = 1.20515312898716 | erot = 1.62614770365281 | epot = -11.964649939615 | etot = -9.13334910697501 +937000 ekin = 1.17664231217722 | erot = 1.64429583353959 | epot = -11.9542872528193 | etot = -9.13334910710245 +938000 ekin = 1.15716006421962 | erot = 1.66588444174352 | epot = -11.9563936133005 | etot = -9.1333491073374 +939000 ekin = 1.14647171712607 | erot = 1.68810326830728 | epot = -11.9679240930781 | etot = -9.13334910764477 +940000 ekin = 1.14367004082956 | erot = 1.70771457432631 | epot = -11.9847337231501 | etot = -9.13334910799423 +941000 ekin = 1.14733884565177 | erot = 1.72149292698786 | epot = -12.0021808809595 | etot = -9.13334910831984 +942000 ekin = 1.15580134682391 | erot = 1.72687300438947 | epot = -12.0160234597736 | etot = -9.13334910856026 +943000 ekin = 1.16743729515297 | erot = 1.72249936624098 | epot = -12.0232857700571 | etot = -9.13334910866313 +944000 ekin = 1.18103106476359 | erot = 1.70858712462445 | epot = -12.0229672979874 | etot = -9.13334910859936 +945000 ekin = 1.19606804455417 | erot = 1.68696892705364 | epot = -12.0163860799888 | etot = -9.13334910838101 +946000 ekin = 1.21284058110907 | erot = 1.66075870247738 | epot = -12.0069483916567 | etot = -9.13334910807027 +947000 ekin = 1.23222210573444 | erot = 1.63367011138129 | epot = -11.9992413248847 | etot = -9.13334910776902 +948000 ekin = 1.25509690716044 | erot = 1.60916358070706 | epot = -11.9976095954519 | etot = -9.13334910758437 +949000 ekin = 1.28167104221087 | erot = 1.58969080392946 | epot = -12.0047109537182 | etot = -9.13334910757788 +950000 ekin = 1.31105510038267 | erot = 1.57628415673981 | epot = -12.0206883648584 | etot = -9.13334910773589 +951000 ekin = 1.34140314928627 | erot = 1.56859135849577 | epot = -12.0433436157629 | etot = -9.13334910798086 +952000 ekin = 1.37054117668759 | erot = 1.56526000759302 | epot = -12.0691502924999 | etot = -9.13334910821928 +953000 ekin = 1.39670348101467 | erot = 1.56444621742743 | epot = -12.0944988068321 | etot = -9.13334910839002 +954000 ekin = 1.418975292377 | erot = 1.56423287015498 | epot = -12.1165572710122 | etot = -9.1333491084802 +955000 ekin = 1.43729048070224 | erot = 1.56287479953881 | epot = -12.1335143887507 | etot = -9.13334910850965 +956000 ekin = 1.45211066332392 | erot = 1.5589293854881 | epot = -12.144389157316 | etot = -9.133349108504 +957000 ekin = 1.46402190623028 | erot = 1.55132217597402 | epot = -12.1486931906856 | etot = -9.13334910848131 +958000 ekin = 1.47342593725582 | erot = 1.53954965712998 | epot = -12.1463247028198 | etot = -9.13334910843402 +959000 ekin = 1.48038578495019 | erot = 1.52394133602467 | epot = -12.1376762293322 | etot = -9.1333491083573 +960000 ekin = 1.48460604034332 | erot = 1.50575363438079 | epot = -12.1237087829676 | etot = -9.13334910824351 +961000 ekin = 1.48549975936494 | erot = 1.48721075412964 | epot = -12.1060596215852 | etot = -9.13334910809064 +962000 ekin = 1.48229853496878 | erot = 1.4714120258364 | epot = -12.08705966871 | etot = -9.13334910790478 +963000 ekin = 1.47417603272701 | erot = 1.46210240867396 | epot = -12.0696275491009 | etot = -9.13334910769994 +964000 ekin = 1.4603664452564 | erot = 1.46332191688728 | epot = -12.0570374696385 | etot = -9.13334910749479 +965000 ekin = 1.44026662182629 | erot = 1.47896324785904 | epot = -12.0525789770013 | etot = -9.13334910731597 +966000 ekin = 1.41351583401261 | erot = 1.51227943251032 | epot = -12.059144373712 | etot = -9.13334910718905 +967000 ekin = 1.38005134112891 | erot = 1.56539665061738 | epot = -12.0787970988848 | etot = -9.1333491071385 +968000 ekin = 1.34025482725276 | erot = 1.63885686276279 | epot = -12.1124607971902 | etot = -9.13334910717463 +969000 ekin = 1.29476921982257 | erot = 1.73132793709573 | epot = -12.1594462642397 | etot = -9.13334910732141 +970000 ekin = 1.24442005393518 | erot = 1.83972520711345 | epot = -12.2174943685871 | etot = -9.13334910753846 +971000 ekin = 1.19046696427907 | erot = 1.95943091408197 | epot = -12.2832469861558 | etot = -9.13334910779477 +972000 ekin = 1.13463097114153 | erot = 2.08475088501359 | epot = -12.3527309642031 | etot = -9.13334910804801 +973000 ekin = 1.07911059568202 | erot = 2.20953944500849 | epot = -12.421999148947 | etot = -9.1333491082565 +974000 ekin = 1.0265736704174 | erot = 2.32774347839194 | epot = -12.4876662572323 | etot = -9.13334910842292 +975000 ekin = 0.979977932768695 | erot = 2.43392801403437 | epot = -12.5472550552884 | etot = -9.13334910848538 +976000 ekin = 0.942304887100263 | erot = 2.52399013955009 | epot = -12.5996441351223 | etot = -9.13334910847197 +977000 ekin = 0.916335295706531 | erot = 2.59517570123723 | epot = -12.644860105353 | etot = -9.1333491084092 +978000 ekin = 0.904316422892292 | erot = 2.6460169875762 | epot = -12.6836825187988 | etot = -9.13334910833034 +979000 ekin = 0.907654941509809 | erot = 2.67612704045827 | epot = -12.7171310902355 | etot = -9.13334910826745 +980000 ekin = 0.926700183437424 | erot = 2.68592744664294 | epot = -12.7459767383234 | etot = -9.13334910824302 +981000 ekin = 0.960659745241031 | erot = 2.67638285528021 | epot = -12.7703917087865 | etot = -9.13334910826521 +982000 ekin = 1.00766017971334 | erot = 2.64879736701747 | epot = -12.7898066550598 | etot = -9.13334910832899 +983000 ekin = 1.06493892794231 | erot = 2.60470505317151 | epot = -12.8029930895296 | etot = -9.13334910841577 +984000 ekin = 1.12913508942066 | erot = 2.54586103456691 | epot = -12.8083452324861 | etot = -9.13334910849851 +985000 ekin = 1.19663599745507 | erot = 2.47431116853344 | epot = -12.8042962745361 | etot = -9.13334910854757 +986000 ekin = 1.2639316426745 | erot = 2.39249159640019 | epot = -12.7897723476129 | etot = -9.13334910853825 +987000 ekin = 1.32792910235901 | erot = 2.30329384118958 | epot = -12.7645720520061 | etot = -9.13334910845755 +988000 ekin = 1.38618594051068 | erot = 2.21003704543074 | epot = -12.7295720942493 | etot = -9.13334910830784 +989000 ekin = 1.4370366316437 | erot = 2.11631776637777 | epot = -12.6867035061275 | etot = -9.13334910810604 +990000 ekin = 1.47960743025201 | erot = 2.02574976478159 | epot = -12.6387063029131 | etot = -9.13334910787949 +991000 ekin = 1.51373724651467 | erot = 1.94164272478737 | epot = -12.5887290789609 | etot = -9.13334910765885 +992000 ekin = 1.53983818591504 | erot = 1.86668512517839 | epot = -12.5398724185651 | etot = -9.13334910747168 +993000 ekin = 1.55873490672647 | erot = 1.80268982006813 | epot = -12.4947738341322 | etot = -9.13334910733764 +994000 ekin = 1.57151651513761 | erot = 1.75043914207588 | epot = -12.4553047644798 | etot = -9.13334910726628 +995000 ekin = 1.57942173434867 | erot = 1.70964079470597 | epot = -12.4224116363129 | etot = -9.13334910725828 +996000 ekin = 1.58376261671428 | erot = 1.67898574514433 | epot = -12.3960974691653 | etot = -9.13334910730674 +997000 ekin = 1.58587878574227 | erot = 1.65629050262104 | epot = -12.3755183957631 | etot = -9.13334910739977 +998000 ekin = 1.58710748470162 | erot = 1.63870906512813 | epot = -12.3591656573512 | etot = -9.13334910752142 +999000 ekin = 1.58875603198164 | erot = 1.62299637540287 | epot = -12.34510151504 | etot = -9.13334910765546 +1000000 ekin = 1.5920700121372 | erot = 1.6058173980956 | epot = -12.3312365180129 | etot = -9.13334910778006 + 1000000 0.11793111 -1.2674127 0.034288999 -1.0739167 -1.3883882e-05 64000 +Loop time of 10.7087 on 4 procs for 1000000 steps with 10 atoms + +Performance: 80681.753 tau/day, 93381.659 timesteps/s, 933.817 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.4032 | 4.2397 | 6.1061 | 53.2 | 39.59 +Bond | 0.12793 | 0.18606 | 0.24447 | 11.1 | 1.74 +Neigh | 0.007285 | 0.007333 | 0.007366 | 0.0 | 0.07 +Comm | 2.4191 | 4.544 | 5.5427 | 58.9 | 42.43 +Output | 0.058426 | 0.065905 | 0.08554 | 4.4 | 0.62 +Modify | 0.39789 | 0.48281 | 0.59308 | 12.1 | 4.51 +Other | | 1.183 | | | 11.05 + +Nlocal: 2.5 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/data.dsring b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/data.dsring similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/data.dsring rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/data.dsring diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/in.dsring b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/in.dsring similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/in.dsring rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/in.dsring diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/dsring/log.2Jul21.dsring.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/dsring/log.2Jul21.dsring.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 new file mode 100644 index 0000000000..54eb2beaf5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file via write_data, version 27 May 2021 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-20 20 xlo xhi +-20 20 ylo yhi +-20 20 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 -0.33741452300167507 -0.43708835412476305 0.6450685042019271 1 1 3.7269849963023267 0 0 0 +2 2 -0.32142606102826937 -0.7137743037592722 1.1817366147004618 1 1 3.7269849963023267 0 0 0 +3 3 -0.130363628207774 -0.9147144801536078 1.62581312195109 1 1 3.7269849963023267 0 0 0 +4 4 0.16795127962282844 -0.9808507459807022 2.0894908590909003 1 1 3.7269849963023267 0 0 0 +5 1 0.46370423490634166 -0.7803347954883079 2.4251986815515827 1 1 3.7269849963023267 0 0 0 +6 4 -0.4462950185476711 0.09062163051035639 2.4668941268777607 2 1 3.7269849963023267 0 0 0 +7 1 -0.03377054097560965 0.20979847489755046 2.078208732038921 2 1 3.7269849963023267 0 0 0 +8 2 0.3297325391466579 0.17657587120899895 1.7206328374934152 2 1 3.7269849963023267 0 0 0 +9 3 0.6063699309305985 0.04682595158675571 1.2335049647817748 2 1 3.7269849963023267 0 0 0 +10 4 0.8003979559814726 -0.364393011459011 0.9884025318908612 2 1 3.7269849963023267 0 0 0 + +Velocities + +1 0.320321385294804 -0.13632815939410442 -0.029398292452023418 0.3064009492028237 -0.15808560233691588 0.35878007201886397 +2 0.16868594667473025 -0.04950805613064363 0.15811007290373785 -0.07666583909321756 -0.0008074676325318194 -0.21475821019816385 +3 -0.22924557018300165 0.08381876748892438 -0.0919832851533896 0.4039387481683193 0.6123610642545824 -0.11063432848545783 +4 -0.22186204313310393 0.04952817499985707 -0.0693642101605732 -0.1358248430264938 0.4118493572385653 -0.056529305922687775 +5 0.08156431270087049 -0.2564594759800144 0.1724544416027875 0.05439894663158808 0.09338481510384318 0.3205408219238883 +6 0.03598698404367743 -0.04868642973674152 0.02860105256592922 0.04007709957283992 -0.317943400069374 0.36438025397586354 +7 -0.00822868972307372 0.047514932936351305 -0.027726409420297023 0.18356392696891796 -0.49877294396308003 0.06993313839189567 +8 -0.07177147672242379 0.1718272727853115 0.39056151182616994 -0.16728362538690794 -0.47839708820957955 -0.17897249005947627 +9 -0.1748638855727651 -0.0781638161351808 0.0560181565271157 -0.28062568580131014 0.2405396522734162 -0.4311598357169048 +10 0.18870318272756448 -0.1066780134639517 0.12610657946741227 -0.05740397100183697 0.36748833227892685 0.1498775724372025 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 1.173984503142341 1.173984503142341 1.173984503142341 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 1.173984503142341 1.173984503142341 1.173984503142341 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 1.173984503142341 1.173984503142341 1.173984503142341 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 1.173984503142341 1.173984503142341 1.173984503142341 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 1.173984503142341 1.173984503142341 1.173984503142341 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 1.173984503142341 1.173984503142341 1.173984503142341 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 1.173984503142341 1.173984503142341 1.173984503142341 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 1.173984503142341 1.173984503142341 1.173984503142341 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 1.173984503142341 1.173984503142341 1.173984503142341 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 1.173984503142341 1.173984503142341 1.173984503142341 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/in.duplex1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/in.duplex1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/in.duplex1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex1/log.2Jul21.duplex1.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/data.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/data.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/data.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/in.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/in.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/in.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex2/log.2Jul21.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/data.duplex3 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/data.duplex3 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/data.duplex3 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/data.duplex3 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/in.duplex3 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/in.duplex3 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/in.duplex3 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/duplex3/log.2Jul21.duplex3.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 new file mode 100644 index 0000000000..54eb2beaf5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file via write_data, version 27 May 2021 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-20 20 xlo xhi +-20 20 ylo yhi +-20 20 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 -0.33741452300167507 -0.43708835412476305 0.6450685042019271 1 1 3.7269849963023267 0 0 0 +2 2 -0.32142606102826937 -0.7137743037592722 1.1817366147004618 1 1 3.7269849963023267 0 0 0 +3 3 -0.130363628207774 -0.9147144801536078 1.62581312195109 1 1 3.7269849963023267 0 0 0 +4 4 0.16795127962282844 -0.9808507459807022 2.0894908590909003 1 1 3.7269849963023267 0 0 0 +5 1 0.46370423490634166 -0.7803347954883079 2.4251986815515827 1 1 3.7269849963023267 0 0 0 +6 4 -0.4462950185476711 0.09062163051035639 2.4668941268777607 2 1 3.7269849963023267 0 0 0 +7 1 -0.03377054097560965 0.20979847489755046 2.078208732038921 2 1 3.7269849963023267 0 0 0 +8 2 0.3297325391466579 0.17657587120899895 1.7206328374934152 2 1 3.7269849963023267 0 0 0 +9 3 0.6063699309305985 0.04682595158675571 1.2335049647817748 2 1 3.7269849963023267 0 0 0 +10 4 0.8003979559814726 -0.364393011459011 0.9884025318908612 2 1 3.7269849963023267 0 0 0 + +Velocities + +1 0.320321385294804 -0.13632815939410442 -0.029398292452023418 0.3064009492028237 -0.15808560233691588 0.35878007201886397 +2 0.16868594667473025 -0.04950805613064363 0.15811007290373785 -0.07666583909321756 -0.0008074676325318194 -0.21475821019816385 +3 -0.22924557018300165 0.08381876748892438 -0.0919832851533896 0.4039387481683193 0.6123610642545824 -0.11063432848545783 +4 -0.22186204313310393 0.04952817499985707 -0.0693642101605732 -0.1358248430264938 0.4118493572385653 -0.056529305922687775 +5 0.08156431270087049 -0.2564594759800144 0.1724544416027875 0.05439894663158808 0.09338481510384318 0.3205408219238883 +6 0.03598698404367743 -0.04868642973674152 0.02860105256592922 0.04007709957283992 -0.317943400069374 0.36438025397586354 +7 -0.00822868972307372 0.047514932936351305 -0.027726409420297023 0.18356392696891796 -0.49877294396308003 0.06993313839189567 +8 -0.07177147672242379 0.1718272727853115 0.39056151182616994 -0.16728362538690794 -0.47839708820957955 -0.17897249005947627 +9 -0.1748638855727651 -0.0781638161351808 0.0560181565271157 -0.28062568580131014 0.2405396522734162 -0.4311598357169048 +10 0.18870318272756448 -0.1066780134639517 0.12610657946741227 -0.05740397100183697 0.36748833227892685 0.1498775724372025 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 1.173984503142341 1.173984503142341 1.173984503142341 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 1.173984503142341 1.173984503142341 1.173984503142341 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 1.173984503142341 1.173984503142341 1.173984503142341 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 1.173984503142341 1.173984503142341 1.173984503142341 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 1.173984503142341 1.173984503142341 1.173984503142341 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 1.173984503142341 1.173984503142341 1.173984503142341 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 1.173984503142341 1.173984503142341 1.173984503142341 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 1.173984503142341 1.173984503142341 1.173984503142341 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 1.173984503142341 1.173984503142341 1.173984503142341 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 1.173984503142341 1.173984503142341 1.173984503142341 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 new file mode 100644 index 0000000000..80dc5cb1f5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 @@ -0,0 +1,72 @@ +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.2 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * oxdna2.lj +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv oxdna2.lj +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj +pair_coeff * * oxdna2/hbond seqdep oxdna2.lj +pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj +pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj +pair_coeff * * oxdna2/xstk oxdna2.lj +pair_coeff * * oxdna2/coaxstk oxdna2.lj +pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2.lj + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..7d4a187390 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1120 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.lj with DATE: 2024-04-21 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (dh) file oxdna2.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.4543859162177 | etot = -8.53011309372317 +Per MPI rank memory allocation (min/avg/max) = 7.467 | 7.467 | 7.467 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3525648 0.10712616 -1.134585 -6.3346859e-05 64000 +1000 ekin = 1.07575988625876 | erot = 2.91276427031684 | epot = -12.5186372505575 | etot = -8.53011309398185 +2000 ekin = 1.05292961692331 | erot = 3.00631080619825 | epot = -12.5893535174382 | etot = -8.53011309431664 +3000 ekin = 1.0404793567822 | erot = 3.09099198685794 | epot = -12.6615844383056 | etot = -8.5301130946655 +4000 ekin = 1.03797149598187 | erot = 3.16182957406825 | epot = -12.7299141650203 | etot = -8.53011309497013 +5000 ekin = 1.04436175992637 | erot = 3.21484050133169 | epot = -12.7893153564536 | etot = -8.53011309519554 +6000 ekin = 1.058261961669 | erot = 3.24734130245542 | epot = -12.8357163594551 | etot = -8.53011309533065 +7000 ekin = 1.07813397987529 | erot = 3.25800057687377 | epot = -12.8662476521273 | etot = -8.5301130953782 +8000 ekin = 1.10242233608904 | erot = 3.2467735191286 | epot = -12.8793089505567 | etot = -8.53011309533902 +9000 ekin = 1.129661928832 | erot = 3.21481512313353 | epot = -12.8745901471786 | etot = -8.53011309521308 +10000 ekin = 1.1585736522661 | erot = 3.16442800302926 | epot = -12.8531147503057 | etot = -8.53011309501037 +11000 ekin = 1.18812580536523 | erot = 3.09887248462025 | epot = -12.8171113847418 | etot = -8.53011309475631 +12000 ekin = 1.21753508254996 | erot = 3.02200194393143 | epot = -12.769650120973 | etot = -8.53011309449156 +13000 ekin = 1.2462058323433 | erot = 2.9377430603182 | epot = -12.714061986917 | etot = -8.53011309425547 +14000 ekin = 1.27363535726518 | erot = 2.84960621277607 | epot = -12.6533546641222 | etot = -8.53011309408095 +15000 ekin = 1.29932429763742 | erot = 2.76035703495641 | epot = -12.5897944265541 | etot = -8.53011309396027 +16000 ekin = 1.32272478678523 | erot = 2.6720937631297 | epot = -12.524931643808 | etot = -8.53011309389307 +17000 ekin = 1.34324184048103 | erot = 2.58606256429308 | epot = -12.4594174987189 | etot = -8.53011309394479 +18000 ekin = 1.36028413036255 | erot = 2.50244725823279 | epot = -12.3928444826193 | etot = -8.53011309402401 +19000 ekin = 1.37335728231339 | erot = 2.42064483701932 | epot = -12.3241152134301 | etot = -8.53011309409738 +20000 ekin = 1.38218242867047 | erot = 2.34004763399705 | epot = -12.2523431568014 | etot = -8.53011309413387 +21000 ekin = 1.38682228720779 | erot = 2.26037911407475 | epot = -12.177314495392 | etot = -8.5301130941095 +22000 ekin = 1.38779551760397 | erot = 2.18193012018469 | epot = -12.0998387317994 | etot = -8.53011309401076 +23000 ekin = 1.38615925697244 | erot = 2.10566093427178 | epot = -12.0219332850808 | etot = -8.53011309383658 +24000 ekin = 1.38353970337949 | erot = 2.03315888827115 | epot = -11.9468116852494 | etot = -8.53011309359879 +25000 ekin = 1.38209065002972 | erot = 1.96646602495005 | epot = -11.878669768302 | etot = -8.53011309332227 +26000 ekin = 1.38436080324083 | erot = 1.90779815728269 | epot = -11.8222720535672 | etot = -8.53011309304368 +27000 ekin = 1.39305591970662 | erot = 1.85918805302253 | epot = -11.7823570655392 | etot = -8.53011309281007 +28000 ekin = 1.41069326836991 | erot = 1.82208843481178 | epot = -11.7628947958561 | etot = -8.53011309267439 +29000 ekin = 1.43917287732209 | erot = 1.79698086203697 | epot = -11.7662668320471 | etot = -8.53011309268808 +30000 ekin = 1.47932849918245 | erot = 1.78306055931658 | epot = -11.7925021513844 | etot = -8.53011309288539 +31000 ekin = 1.53057628219298 | erot = 1.77809666847709 | epot = -11.8387860439325 | etot = -8.53011309326246 +32000 ekin = 1.59082591350721 | erot = 1.77861870572279 | epot = -11.8995577129103 | etot = -8.53011309368031 +33000 ekin = 1.65668666319888 | erot = 1.78084924850009 | epot = -11.9676490059449 | etot = -8.5301130942459 +34000 ekin = 1.72400978324414 | erot = 1.78052778818395 | epot = -12.0346506661702 | etot = -8.53011309474212 +35000 ekin = 1.7886123825629 | erot = 1.77409588873529 | epot = -12.0928213663778 | etot = -8.53011309507956 +36000 ekin = 1.84692171859354 | erot = 1.75957152442153 | epot = -12.1366063382347 | etot = -8.53011309521964 +37000 ekin = 1.89635505211536 | erot = 1.73677582238486 | epot = -12.1632439696813 | etot = -8.53011309518103 +38000 ekin = 1.93537564106391 | erot = 1.70707948670454 | epot = -12.1725682227891 | etot = -8.53011309502064 +39000 ekin = 1.96330319937479 | erot = 1.6728321302729 | epot = -12.1662484244538 | etot = -8.53011309480614 +40000 ekin = 1.98002136738555 | erot = 1.63672123005991 | epot = -12.1468556920407 | etot = -8.53011309459527 +41000 ekin = 1.98570586801292 | erot = 1.60124465405442 | epot = -12.1170636164834 | etot = -8.53011309441608 +42000 ekin = 1.98063892667626 | erot = 1.56840871961079 | epot = -12.079160740572 | etot = -8.5301130942849 +43000 ekin = 1.96512381188785 | erot = 1.53942032547732 | epot = -12.0346572315593 | etot = -8.53011309419408 +44000 ekin = 1.93948381096135 | erot = 1.51506739642158 | epot = -11.984664301514 | etot = -8.53011309413104 +45000 ekin = 1.90411789628636 | erot = 1.49583019895571 | epot = -11.930061189321 | etot = -8.5301130940789 +46000 ekin = 1.85959054249402 | erot = 1.48193663738997 | epot = -11.8716402739046 | etot = -8.53011309402065 +47000 ekin = 1.80673127931967 | erot = 1.47351008731115 | epot = -11.8103544605731 | etot = -8.53011309394226 +48000 ekin = 1.74672194665333 | erot = 1.47069179369331 | epot = -11.7475268341802 | etot = -8.53011309383356 +49000 ekin = 1.681153790432 | erot = 1.47372603796066 | epot = -11.6849929220833 | etot = -8.53011309369066 +50000 ekin = 1.61204360764113 | erot = 1.48300481815587 | epot = -11.6251615193115 | etot = -8.53011309351451 +51000 ekin = 1.54180688827886 | erot = 1.49907572686268 | epot = -11.5709957084487 | etot = -8.53011309330713 +52000 ekin = 1.47319223880804 | erot = 1.52262764796927 | epot = -11.5259329798625 | etot = -8.53011309308518 +53000 ekin = 1.40918336186017 | erot = 1.55438319093874 | epot = -11.4936796456586 | etot = -8.53011309285965 +54000 ekin = 1.35286923285663 | erot = 1.59499333649053 | epot = -11.4779756619988 | etot = -8.53011309265166 +55000 ekin = 1.3072761010404 | erot = 1.64486884964686 | epot = -11.4822580431747 | etot = -8.53011309248741 +56000 ekin = 1.2751604136272 | erot = 1.70395929448973 | epot = -11.509232800514 | etot = -8.53011309239707 +57000 ekin = 1.25877821290722 | erot = 1.77153045261034 | epot = -11.5604217579235 | etot = -8.53011309240593 +58000 ekin = 1.25966981557396 | erot = 1.84600740239507 | epot = -11.6357903104947 | etot = -8.53011309252566 +59000 ekin = 1.27850991703401 | erot = 1.92494493442932 | epot = -11.7335679442149 | etot = -8.53011309275159 +60000 ekin = 1.31505846517354 | erot = 2.00506933713746 | epot = -11.8502408954026 | etot = -8.53011309309164 +61000 ekin = 1.36820967857684 | erot = 2.08251311350662 | epot = -11.9808358855456 | etot = -8.53011309346211 +62000 ekin = 1.43610935375693 | erot = 2.15340897405314 | epot = -12.1196314216668 | etot = -8.5301130938567 +63000 ekin = 1.51630533152245 | erot = 2.2141008432564 | epot = -12.2605192690214 | etot = -8.53011309424256 +64000 ekin = 1.60588594281051 | erot = 2.26150680600727 | epot = -12.3975058434118 | etot = -8.53011309459399 +65000 ekin = 1.70157559823965 | erot = 2.29343173619353 | epot = -12.5251204293296 | etot = -8.53011309489646 +66000 ekin = 1.79977612979946 | erot = 2.3087594351045 | epot = -12.6386486600531 | etot = -8.53011309514917 +67000 ekin = 1.89656896474264 | erot = 2.30747600160479 | epot = -12.7341580617102 | etot = -8.53011309536274 +68000 ekin = 1.98772340358698 | erot = 2.29052837543627 | epot = -12.8083648745724 | etot = -8.53011309554913 +69000 ekin = 2.06877558194363 | erot = 2.25958722526848 | epot = -12.8584759029224 | etot = -8.53011309571026 +70000 ekin = 2.13523440531619 | erot = 2.21681911735293 | epot = -12.8821666185007 | etot = -8.53011309583153 +71000 ekin = 2.18292944014516 | erot = 2.16475080910303 | epot = -12.8777933451316 | etot = -8.53011309588342 +72000 ekin = 2.20845503567845 | erot = 2.10623867450836 | epot = -12.8448068060206 | etot = -8.53011309583374 +73000 ekin = 2.20961374982505 | erot = 2.04448327477864 | epot = -12.784210120232 | etot = -8.53011309562831 +74000 ekin = 2.18583088959709 | erot = 1.98307376954797 | epot = -12.6990177544748 | etot = -8.53011309532969 +75000 ekin = 2.13819357127786 | erot = 1.92577296068263 | epot = -12.5940796268929 | etot = -8.53011309493236 +76000 ekin = 2.06931387379192 | erot = 1.87621391736368 | epot = -12.4756408856272 | etot = -8.53011309447156 +77000 ekin = 1.9831459935215 | erot = 1.83766509006144 | epot = -12.3509241775703 | etot = -8.53011309398734 +78000 ekin = 1.88464003549136 | erot = 1.81276644965514 | epot = -12.2275195786651 | etot = -8.53011309351862 +79000 ekin = 1.77934330540969 | erot = 1.80331865972863 | epot = -12.1127750582401 | etot = -8.53011309310181 +80000 ekin = 1.67297594037631 | erot = 1.81012474896281 | epot = -12.0132137821111 | etot = -8.530113092772 +81000 ekin = 1.57099416873045 | erot = 1.8328690442996 | epot = -11.9339763055923 | etot = -8.53011309256227 +82000 ekin = 1.47816348110906 | erot = 1.87002999045995 | epot = -11.8783065640684 | etot = -8.53011309249942 +83000 ekin = 1.398187784623 | erot = 1.91885160298036 | epot = -11.8471524801993 | etot = -8.5301130925959 +84000 ekin = 1.3334581452956 | erot = 1.97542175599055 | epot = -11.8389929941294 | etot = -8.53011309284326 +85000 ekin = 1.28497532516075 | erot = 2.0349061774483 | epot = -11.8499945958141 | etot = -8.530113093205 +86000 ekin = 1.25246025395582 | erot = 2.09197660059406 | epot = -11.8745499481781 | etot = -8.53011309362821 +87000 ekin = 1.23461285408012 | erot = 2.14137296784411 | epot = -11.9060989159744 | etot = -8.53011309405018 +88000 ekin = 1.22943812073932 | erot = 2.17852719424197 | epot = -11.9380784093963 | etot = -8.53011309441497 +89000 ekin = 1.23455364871357 | erot = 2.20012041252108 | epot = -11.9647871559195 | etot = -8.53011309468488 +90000 ekin = 1.247425805765 | erot = 2.20445455177206 | epot = -11.9819934523813 | etot = -8.53011309484426 +91000 ekin = 1.265533830847 | erot = 2.19157144961211 | epot = -11.9872183753549 | etot = -8.53011309489578 +92000 ekin = 1.28623000858103 | erot = 2.16295140457794 | epot = -11.9792945080807 | etot = -8.53011309492174 +93000 ekin = 1.30692364344383 | erot = 2.12123926047786 | epot = -11.9582759987369 | etot = -8.5301130948152 +94000 ekin = 1.32581527393273 | erot = 2.07018243043928 | epot = -11.9261107990066 | etot = -8.53011309463457 +95000 ekin = 1.34182901778834 | erot = 2.01402433128801 | epot = -11.8859664434698 | etot = -8.53011309439347 +96000 ekin = 1.35474622264798 | erot = 1.95709566330722 | epot = -11.8419549800687 | etot = -8.53011309411347 +97000 ekin = 1.36518588247822 | erot = 1.90343342927418 | epot = -11.7987324055815 | etot = -8.53011309382905 +98000 ekin = 1.37438024241765 | erot = 1.85642234303645 | epot = -11.7609156790417 | etot = -8.53011309358764 +99000 ekin = 1.38375494732475 | erot = 1.81846000225616 | epot = -11.7323280430252 | etot = -8.53011309344426 +100000 ekin = 1.39439154293898 | erot = 1.79066261133391 | epot = -11.715167247719 | etot = -8.53011309344614 +101000 ekin = 1.40650610053404 | erot = 1.77268374626497 | epot = -11.7093029404209 | etot = -8.53011309362194 +102000 ekin = 1.41909865539682 | erot = 1.76268825953969 | epot = -11.7119000089018 | etot = -8.53011309396524 +103000 ekin = 1.42990225853186 | erot = 1.75756086568116 | epot = -11.7175762186402 | etot = -8.53011309442723 +104000 ekin = 1.43568960458615 | erot = 1.75339758186002 | epot = -11.7192002813656 | etot = -8.53011309491945 +105000 ekin = 1.43290883108516 | erot = 1.74626770102832 | epot = -11.7092896274385 | etot = -8.530113095325 +106000 ekin = 1.41854295074815 | erot = 1.73316545657386 | epot = -11.6818215028412 | etot = -8.53011309551917 +107000 ekin = 1.39103174229079 | erot = 1.71299001598405 | epot = -11.6341348536725 | etot = -8.53011309539768 +108000 ekin = 1.35105252774001 | erot = 1.68731521419139 | epot = -11.5684808368427 | etot = -8.53011309491129 +109000 ekin = 1.30192293440573 | erot = 1.66066055824567 | epot = -11.4926965867505 | etot = -8.53011309409914 +110000 ekin = 1.24955692632171 | erot = 1.64004235665915 | epot = -11.4197123754604 | etot = -8.53011309247958 +111000 ekin = 1.20373683101899 | erot = 1.634056606309 | epot = -11.367906529011 | etot = -8.53011309168306 +112000 ekin = 1.17136800050139 | erot = 1.64951573593171 | epot = -11.3509968276174 | etot = -8.53011309118433 +113000 ekin = 1.1564373725265 | erot = 1.69002000568969 | epot = -11.3765704693516 | etot = -8.53011309113541 +114000 ekin = 1.1601666491979 | erot = 1.75506593403395 | epot = -11.4453456747906 | etot = -8.53011309155874 +115000 ekin = 1.18078581898495 | erot = 1.83995213492442 | epot = -11.5508510462439 | etot = -8.53011309233455 +116000 ekin = 1.21421955357384 | erot = 1.93685465219997 | epot = -11.6811872990251 | etot = -8.53011309325133 +117000 ekin = 1.25536144135748 | erot = 2.03668558524402 | epot = -11.8221601206889 | etot = -8.53011309408735 +118000 ekin = 1.29940451384013 | erot = 2.13109010342768 | epot = -11.9606077119492 | etot = -8.5301130946814 +119000 ekin = 1.342774776846 | erot = 2.21397393951699 | epot = -12.0868618113322 | etot = -8.53011309496919 +120000 ekin = 1.38347061820549 | erot = 2.28221236483861 | epot = -12.195796078024 | etot = -8.53011309497985 +121000 ekin = 1.42087086651048 | erot = 2.33551129662523 | epot = -12.2864952579391 | etot = -8.53011309480344 +122000 ekin = 1.4552263897788 | erot = 2.3756429290616 | epot = -12.3609824133927 | etot = -8.53011309455232 +123000 ekin = 1.4870758266584 | erot = 2.40539124222141 | epot = -12.4225801632077 | etot = -8.53011309432789 +124000 ekin = 1.51676676843718 | erot = 2.42751903858622 | epot = -12.4743989012248 | etot = -8.5301130942014 +125000 ekin = 1.54417459772326 | erot = 2.44396324559694 | epot = -12.5182509375273 | etot = -8.53011309420714 +126000 ekin = 1.56863810035605 | erot = 2.4553511272518 | epot = -12.5541023219522 | etot = -8.53011309434435 +127000 ekin = 1.58908101361901 | erot = 2.4608536627413 | epot = -12.5800477709425 | etot = -8.53011309458218 +128000 ekin = 1.6042708388842 | erot = 2.45836168530056 | epot = -12.5927456190491 | etot = -8.53011309486435 +129000 ekin = 1.61315658291869 | erot = 2.44495811201806 | epot = -12.5882277900549 | etot = -8.53011309511816 +130000 ekin = 1.61521763497857 | erot = 2.4176285931953 | epot = -12.5629593234409 | etot = -8.53011309526708 +131000 ekin = 1.61074673258805 | erot = 2.37408565093652 | epot = -12.5149454787753 | etot = -8.53011309525076 +132000 ekin = 1.60099281445321 | erot = 2.31350559905906 | epot = -12.4446115085553 | etot = -8.53011309504302 +133000 ekin = 1.58811839137735 | erot = 2.23695676757674 | epot = -12.3551882536157 | etot = -8.53011309466161 +134000 ekin = 1.57497837856358 | erot = 2.1473790715212 | epot = -12.252470544281 | etot = -8.53011309419617 +135000 ekin = 1.56467799512159 | erot = 2.04902291672221 | epot = -12.1438140054843 | etot = -8.53011309364047 +136000 ekin = 1.56033306064837 | erot = 1.94701578012998 | epot = -12.0374619338905 | etot = -8.53011309311218 +137000 ekin = 1.56479379508625 | erot = 1.84660873227816 | epot = -11.9415156200312 | etot = -8.53011309266677 +138000 ekin = 1.58030314703432 | erot = 1.75245153796743 | epot = -11.8628677773359 | etot = -8.53011309233418 +139000 ekin = 1.60833080358451 | erot = 1.6682660913931 | epot = -11.8067099870999 | etot = -8.53011309212233 +140000 ekin = 1.64949521723192 | erot = 1.59676588041006 | epot = -11.7763741896652 | etot = -8.53011309202317 +141000 ekin = 1.70355355174859 | erot = 1.53975804779895 | epot = -11.7734246915232 | etot = -8.53011309197561 +142000 ekin = 1.76943720118442 | erot = 1.49859523121387 | epot = -11.7981455244592 | etot = -8.5301130920609 +143000 ekin = 1.84530405880862 | erot = 1.47384945852753 | epot = -11.8492666095588 | etot = -8.53011309222263 +144000 ekin = 1.92861465369001 | erot = 1.46549379274654 | epot = -11.9242215388116 | etot = -8.53011309237502 +145000 ekin = 2.01648600784352 | erot = 1.47353305209478 | epot = -12.0201321527194 | etot = -8.5301130927811 +146000 ekin = 2.10458212275704 | erot = 1.49637875129038 | epot = -12.1310739673154 | etot = -8.53011309326793 +147000 ekin = 2.18785677137349 | erot = 1.5314591984994 | epot = -12.2494290636989 | etot = -8.53011309382603 +148000 ekin = 2.26104758516561 | erot = 1.57543986096036 | epot = -12.3666005405508 | etot = -8.53011309442483 +149000 ekin = 2.31910091716379 | erot = 1.62430319702598 | epot = -12.4735172091961 | etot = -8.5301130950063 +150000 ekin = 2.35773821658445 | erot = 1.67365853244669 | epot = -12.5615098445252 | etot = -8.53011309549403 +151000 ekin = 2.37405078100302 | erot = 1.7192672632974 | epot = -12.6234311401175 | etot = -8.53011309581711 +152000 ekin = 2.36692545461634 | erot = 1.75764773901451 | epot = -12.6546862895679 | etot = -8.53011309593708 +153000 ekin = 2.33712749183089 | erot = 1.78656744402825 | epot = -12.6538080317178 | etot = -8.53011309585864 +154000 ekin = 2.28703010669271 | erot = 1.80529001826454 | epot = -12.6224332205718 | etot = -8.53011309561459 +155000 ekin = 2.22017210957738 | erot = 1.81456905274742 | epot = -12.5648542575675 | etot = -8.53011309524267 +156000 ekin = 2.1408721665017 | erot = 1.81646017186521 | epot = -12.4874454331416 | etot = -8.53011309477465 +157000 ekin = 2.05398632051146 | erot = 1.81400844427825 | epot = -12.3981078590399 | etot = -8.53011309425016 +158000 ekin = 1.96465269026301 | erot = 1.81075171604371 | epot = -12.305517500103 | etot = -8.53011309379623 +159000 ekin = 1.87738211880319 | erot = 1.80975809034341 | epot = -12.2172533025062 | etot = -8.53011309335963 +160000 ekin = 1.79637755657175 | erot = 1.81368342474274 | epot = -12.1401740743796 | etot = -8.53011309306516 +161000 ekin = 1.72479660822492 | erot = 1.82417298786657 | epot = -12.0790826890673 | etot = -8.53011309297584 +162000 ekin = 1.66403255347616 | erot = 1.84141406703866 | epot = -12.0355597136254 | etot = -8.53011309311057 +163000 ekin = 1.61344211817627 | erot = 1.86416684407897 | epot = -12.0077220556812 | etot = -8.53011309342599 +164000 ekin = 1.57053136480639 | erot = 1.89024538669855 | epot = -11.990889845331 | etot = -8.53011309382611 +165000 ekin = 1.53158684055262 | erot = 1.91735211282816 | epot = -11.9790520475667 | etot = -8.53011309418588 +166000 ekin = 1.49257533008373 | erot = 1.94405290672945 | epot = -11.9667413312082 | etot = -8.53011309439505 +167000 ekin = 1.45004739614814 | erot = 1.9705428218327 | epot = -11.9507033123727 | etot = -8.53011309439191 +168000 ekin = 1.40180339426578 | erot = 1.99893184094575 | epot = -11.9308483293895 | etot = -8.53011309417795 +169000 ekin = 1.34719230179007 | erot = 2.03295603374789 | epot = -11.9102614293485 | etot = -8.53011309381054 +170000 ekin = 1.28704969495272 | erot = 2.07721655562314 | epot = -11.8943793439504 | etot = -8.53011309337457 +171000 ekin = 1.22340120606629 | erot = 2.13620458401901 | epot = -11.8897188830155 | etot = -8.53011309293021 +172000 ekin = 1.15916399135854 | erot = 2.21333149138595 | epot = -11.9026085753701 | etot = -8.5301130926256 +173000 ekin = 1.09731722457336 | erot = 2.31014635554186 | epot = -11.9375766725986 | etot = -8.53011309248333 +174000 ekin = 1.04063961884127 | erot = 2.42581098119803 | epot = -11.9965636925781 | etot = -8.53011309253885 +175000 ekin = 0.991434959332988 | erot = 2.55687374585407 | epot = -12.0784217979906 | etot = -8.53011309280354 +176000 ekin = 0.951286219743537 | erot = 2.69734247997581 | epot = -12.1787417929831 | etot = -8.53011309326378 +177000 ekin = 0.920906931255968 | erot = 2.83907560795418 | epot = -12.2900956330861 | etot = -8.530113093876 +178000 ekin = 0.900110889875814 | erot = 2.97251922257665 | epot = -12.4027432070179 | etot = -8.53011309456542 +179000 ekin = 0.887921283965376 | erot = 3.08778217993959 | epot = -12.5058165591358 | etot = -8.53011309523079 +180000 ekin = 0.882819894460815 | erot = 3.17595008457009 | epot = -12.5888830747921 | etot = -8.53011309576116 +181000 ekin = 0.883094662246449 | erot = 3.23041576817405 | epot = -12.6436235264849 | etot = -8.53011309606437 +182000 ekin = 0.887197266497044 | erot = 3.24791323274169 | epot = -12.6652235953324 | etot = -8.53011309609369 +183000 ekin = 0.894005517566804 | erot = 3.22896613968051 | epot = -12.6530847531087 | etot = -8.53011309586139 +184000 ekin = 0.902922567053578 | erot = 3.17763362003998 | epot = -12.610669282523 | etot = -8.53011309542945 +185000 ekin = 0.913819897430199 | erot = 3.10068233612809 | epot = -12.5446153284403 | etot = -8.53011309488204 +186000 ekin = 0.926892274386944 | erot = 3.00648382594885 | epot = -12.4634891947413 | etot = -8.53011309440549 +187000 ekin = 0.942359343467903 | erot = 2.90341264008055 | epot = -12.3758850774298 | etot = -8.53011309388138 +188000 ekin = 0.960415128419174 | erot = 2.7995023321508 | epot = -12.2900305539847 | etot = -8.53011309341473 +189000 ekin = 0.981336580896324 | erot = 2.702219690544 | epot = -12.2136693644689 | etot = -8.53011309302854 +190000 ekin = 1.00543372733298 | erot = 2.61771835557185 | epot = -12.1532651756636 | etot = -8.53011309275873 +191000 ekin = 1.03305642669588 | erot = 2.55042331784814 | epot = -12.1135928371337 | etot = -8.53011309258972 +192000 ekin = 1.06458819978575 | erot = 2.502951492612 | epot = -12.0976527849401 | etot = -8.53011309254235 +193000 ekin = 1.10043008600686 | erot = 2.4759146106301 | epot = -12.1064577892569 | etot = -8.53011309261996 +194000 ekin = 1.14095348227996 | erot = 2.46790659075146 | epot = -12.1389731658498 | etot = -8.53011309281836 +195000 ekin = 1.18642396462085 | erot = 2.47566002440274 | epot = -12.1921970821463 | etot = -8.53011309312271 +196000 ekin = 1.2369145605392 | erot = 2.49438862695288 | epot = -12.2614162809965 | etot = -8.53011309350438 +197000 ekin = 1.29223924615382 | erot = 2.51832160491041 | epot = -12.3406739449846 | etot = -8.53011309392038 +198000 ekin = 1.35193471466299 | erot = 2.54139178285267 | epot = -12.4234395918359 | etot = -8.53011309432024 +199000 ekin = 1.41529957065347 | erot = 2.55798242673134 | epot = -12.5033950920399 | etot = -8.53011309465512 +200000 ekin = 1.481473900578 | erot = 2.56359779441153 | epot = -12.5751847898788 | etot = -8.53011309488927 +201000 ekin = 1.54952685169028 | erot = 2.55533485734996 | epot = -12.6349748040457 | etot = -8.53011309500544 +202000 ekin = 1.61852368373095 | erot = 2.53209551772288 | epot = -12.6807322964589 | etot = -8.53011309500508 +203000 ekin = 1.68755981245379 | erot = 2.49462961612359 | epot = -12.7123025234438 | etot = -8.53011309486638 +204000 ekin = 1.75576103234987 | erot = 2.44539440890692 | epot = -12.7312685359473 | etot = -8.53011309469053 +205000 ekin = 1.82226727517107 | erot = 2.38780081716033 | epot = -12.7401811867913 | etot = -8.53011309445995 +206000 ekin = 1.88619984147264 | erot = 2.32611076719096 | epot = -12.7424237028677 | etot = -8.53011309420411 +207000 ekin = 1.94660231588624 | erot = 2.26504166017975 | epot = -12.7417570700272 | etot = -8.5301130939612 +208000 ekin = 2.00235042264584 | erot = 2.20925458967812 | epot = -12.7417181061045 | etot = -8.5301130937805 +209000 ekin = 2.05203134834761 | erot = 2.16271925047937 | epot = -12.7448636925487 | etot = -8.53011309372176 +210000 ekin = 2.09381524344858 | erot = 2.12796343491006 | epot = -12.7518917722037 | etot = -8.53011309384504 +211000 ekin = 2.12537929046187 | erot = 2.10530160183663 | epot = -12.760793986487 | etot = -8.53011309418849 +212000 ekin = 2.14398845109537 | erot = 2.09226506761566 | epot = -12.7663666134465 | etot = -8.53011309473546 +213000 ekin = 2.14685083920782 | erot = 2.08357075606551 | epot = -12.7605346906603 | etot = -8.530113095387 +214000 ekin = 2.1317793355869 | erot = 2.07198437940519 | epot = -12.7338768105377 | etot = -8.53011309554561 +215000 ekin = 2.09740576159844 | erot = 2.05243678649467 | epot = -12.6799556440651 | etot = -8.53011309597196 +216000 ekin = 2.04414786569907 | erot = 2.01980811255998 | epot = -12.5940690742957 | etot = -8.53011309603668 +217000 ekin = 1.97496281847612 | erot = 1.97035714827555 | epot = -12.4754330625051 | etot = -8.53011309575345 +218000 ekin = 1.8948373238438 | erot = 1.90369037051482 | epot = -12.3286407894934 | etot = -8.53011309513472 +219000 ekin = 1.81041467830664 | erot = 1.82278463149711 | epot = -12.1633124040823 | etot = -8.5301130942786 +220000 ekin = 1.72938454080915 | erot = 1.73330150874472 | epot = -11.9927991427904 | etot = -8.53011309323654 +221000 ekin = 1.65959820381305 | erot = 1.64273176790434 | epot = -11.8324430640329 | etot = -8.53011309231554 +222000 ekin = 1.60845034453789 | erot = 1.55815968235264 | epot = -11.6967231184019 | etot = -8.53011309151133 +223000 ekin = 1.58228239188915 | erot = 1.48580466478771 | epot = -11.5982001475875 | etot = -8.53011309091067 +224000 ekin = 1.5856976551694 | erot = 1.43046423809878 | epot = -11.5462749838454 | etot = -8.5301130905772 +225000 ekin = 1.62100953317662 | erot = 1.39504063224572 | epot = -11.5461632559814 | etot = -8.53011309055906 +226000 ekin = 1.68783126437479 | erot = 1.38020176396467 | epot = -11.5981461192339 | etot = -8.53011309089441 +227000 ekin = 1.78271150290518 | erot = 1.38413372943446 | epot = -11.6969583246211 | etot = -8.53011309228148 +228000 ekin = 1.89495289262362 | erot = 1.40258789217287 | epot = -11.8276538782981 | etot = -8.53011309350161 +229000 ekin = 2.01170607721849 | erot = 1.42820655801896 | epot = -11.9700257301876 | etot = -8.53011309495016 +230000 ekin = 2.11989887159659 | erot = 1.4523540971715 | epot = -12.1023660650346 | etot = -8.53011309626653 +231000 ekin = 2.20759782077804 | erot = 1.46730876356808 | epot = -12.2050196815073 | etot = -8.53011309716122 +232000 ekin = 2.26562589153242 | erot = 1.46886009000392 | epot = -12.2645990789947 | etot = -8.53011309745836 +233000 ekin = 2.28822506975746 | erot = 1.45787535434379 | epot = -12.2762135212095 | etot = -8.53011309710823 +234000 ekin = 2.27464524977865 | erot = 1.43990370669335 | epot = -12.2446620527941 | etot = -8.53011309632208 +235000 ekin = 2.22825507530892 | erot = 1.42328017859116 | epot = -12.1816483492739 | etot = -8.53011309537382 +236000 ekin = 2.15494106311511 | erot = 1.41661045699289 | epot = -12.1016646145796 | etot = -8.53011309447159 +237000 ekin = 2.06197124561426 | erot = 1.42677729192205 | epot = -12.0188616312522 | etot = -8.53011309371585 +238000 ekin = 1.95733575736116 | erot = 1.45790014382963 | epot = -11.9453489943268 | etot = -8.53011309313597 +239000 ekin = 1.84937348817275 | erot = 1.51100787616932 | epot = -11.8904944570919 | etot = -8.53011309274985 +240000 ekin = 1.74634948667573 | erot = 1.58401675949076 | epot = -11.8604793387578 | etot = -8.53011309259134 +241000 ekin = 1.65579840431705 | erot = 1.67182932722843 | epot = -11.8577408242433 | etot = -8.53011309269777 +242000 ekin = 1.58370704114946 | erot = 1.76665328809221 | epot = -11.8804734223153 | etot = -8.53011309307363 +243000 ekin = 1.53379082409438 | erot = 1.85876363932185 | epot = -11.9226675570786 | etot = -8.53011309366237 +244000 ekin = 1.50713311675996 | erot = 1.93781479613261 | epot = -11.9750610072396 | etot = -8.53011309434702 +245000 ekin = 1.50232523408853 | erot = 1.99453085491372 | epot = -12.0269691839801 | etot = -8.53011309497784 +246000 ekin = 1.51606904510282 | erot = 2.02239007086936 | epot = -12.0685722113878 | etot = -8.53011309541565 +247000 ekin = 1.54406668998835 | erot = 2.01887471172768 | epot = -12.0930544972697 | etot = -8.53011309555362 +248000 ekin = 1.58197270416977 | erot = 1.9860852549186 | epot = -12.0981710544434 | etot = -8.53011309535498 +249000 ekin = 1.62609171467958 | erot = 1.93029875238694 | epot = -12.0865035619571 | etot = -8.53011309489059 +250000 ekin = 1.67387536281809 | erot = 1.86081409573892 | epot = -12.0648025528069 | etot = -8.53011309424987 +251000 ekin = 1.72391096985858 | erot = 1.78844826295717 | epot = -12.0424723264225 | etot = -8.5301130936067 +252000 ekin = 1.7753819071169 | erot = 1.7236719123789 | epot = -12.0291669125776 | etot = -8.53011309308178 +253000 ekin = 1.82754829280947 | erot = 1.67492092834063 | epot = -12.0325823139111 | etot = -8.53011309276105 +254000 ekin = 1.87961881561723 | erot = 1.64770020961713 | epot = -12.0574321179074 | etot = -8.53011309267301 +255000 ekin = 1.93045785731808 | erot = 1.64434942869014 | epot = -12.1049203788171 | etot = -8.5301130928089 +256000 ekin = 1.97849877464051 | erot = 1.66421751998761 | epot = -12.1728293877676 | etot = -8.53011309313951 +257000 ekin = 2.0217566179138 | erot = 1.70407398948232 | epot = -12.2559437010212 | etot = -8.53011309362509 +258000 ekin = 2.05791961396887 | erot = 1.75862748975153 | epot = -12.3466601979401 | etot = -8.53011309421969 +259000 ekin = 2.08450645969242 | erot = 1.82109836581008 | epot = -12.4357179203749 | etot = -8.53011309487241 +260000 ekin = 2.09907285067837 | erot = 1.88382726111915 | epot = -12.5130132073275 | etot = -8.53011309552994 +261000 ekin = 2.09944572596161 | erot = 1.93893768787249 | epot = -12.5684965099611 | etot = -8.53011309612699 +262000 ekin = 2.08396569038711 | erot = 1.97908462797729 | epot = -12.5931634149734 | etot = -8.53011309660901 +263000 ekin = 2.05172676882021 | erot = 1.9982090888738 | epot = -12.580048954553 | etot = -8.53011309685898 +264000 ekin = 2.00296719649569 | erot = 1.9928343917862 | epot = -12.5259146850348 | etot = -8.53011309675296 +265000 ekin = 1.93948872899132 | erot = 1.96339266268781 | epot = -12.4329944878833 | etot = -8.53011309620415 +266000 ekin = 1.86494390143915 | erot = 1.91505343003299 | epot = -12.3101104266354 | etot = -8.53011309516322 +267000 ekin = 1.78505719746833 | erot = 1.85721593585793 | epot = -12.1723862273132 | etot = -8.53011309398698 +268000 ekin = 1.70605852586669 | erot = 1.80175587067256 | epot = -12.0379274893394 | etot = -8.53011309280011 +269000 ekin = 1.63387234043008 | erot = 1.76055577812986 | epot = -11.9245412104251 | etot = -8.53011309186521 +270000 ekin = 1.57342106955824 | erot = 1.74281009478432 | epot = -11.8463442556698 | etot = -8.53011309132727 +271000 ekin = 1.52797485202415 | erot = 1.75341085935497 | epot = -11.8114988026157 | etot = -8.53011309123661 +272000 ekin = 1.49894876525735 | erot = 1.79234603399532 | epot = -11.8214078908094 | etot = -8.53011309155678 +273000 ekin = 1.48604758198122 | erot = 1.85507402496715 | epot = -11.8712346991386 | etot = -8.5301130921902 +274000 ekin = 1.48766345157073 | erot = 1.93349346053598 | epot = -11.9512700051694 | etot = -8.53011309306265 +275000 ekin = 1.50135017863795 | erot = 2.01723774122155 | epot = -12.0487010137587 | etot = -8.5301130938992 +276000 ekin = 1.52425343307295 | erot = 2.09653669779255 | epot = -12.1509032254467 | etot = -8.53011309458124 +277000 ekin = 1.55417046599777 | erot = 2.16339336358524 | epot = -12.2476769246678 | etot = -8.53011309508482 +278000 ekin = 1.58883002210858 | erot = 2.21269572879347 | epot = -12.3316388462086 | etot = -8.53011309530658 +279000 ekin = 1.62657848626996 | erot = 2.24273575291771 | epot = -12.3994273344821 | etot = -8.53011309529447 +280000 ekin = 1.6662646237581 | erot = 2.25488508621539 | epot = -12.4512628051112 | etot = -8.53011309513769 +281000 ekin = 1.70666329888322 | erot = 2.2528781375611 | epot = -12.4896545313672 | etot = -8.5301130949229 +282000 ekin = 1.74606224489442 | erot = 2.24193390477342 | epot = -12.5181092443714 | etot = -8.53011309470351 +283000 ekin = 1.78229604375783 | erot = 2.22773335199481 | epot = -12.5401424902721 | etot = -8.53011309451947 +284000 ekin = 1.81303392681889 | erot = 2.21528431693992 | epot = -12.5584313381479 | etot = -8.53011309438912 +285000 ekin = 1.83626784551359 | erot = 2.20859920573473 | epot = -12.5749801456019 | etot = -8.53011309435358 +286000 ekin = 1.85056798130881 | erot = 2.20962029353652 | epot = -12.5903013692877 | etot = -8.53011309444239 +287000 ekin = 1.8550635304434 | erot = 2.21784540833844 | epot = -12.6030220334124 | etot = -8.53011309463059 +288000 ekin = 1.8494233981353 | erot = 2.23075201933167 | epot = -12.6102885123078 | etot = -8.53011309484083 +289000 ekin = 1.8339088801736 | erot = 2.24488012942888 | epot = -12.6089021045818 | etot = -8.53011309497935 +290000 ekin = 1.80943255390652 | erot = 2.2572237152992 | epot = -12.5967693641603 | etot = -8.53011309495454 +291000 ekin = 1.77754353319109 | erot = 2.26619423186307 | epot = -12.57385085985 | etot = -8.53011309479584 +292000 ekin = 1.74029196122666 | erot = 2.27170357096951 | epot = -12.5421086267524 | etot = -8.5301130945562 +293000 ekin = 1.6999754354036 | erot = 2.27474290666544 | epot = -12.5048314363832 | etot = -8.53011309431417 +294000 ekin = 1.65879913990678 | erot = 2.27646633894027 | epot = -12.4653785730009 | etot = -8.53011309415386 +295000 ekin = 1.61857194087987 | erot = 2.27728965532028 | epot = -12.4259746903009 | etot = -8.53011309410079 +296000 ekin = 1.58063856927617 | erot = 2.27661684716244 | epot = -12.387368510527 | etot = -8.5301130940884 +297000 ekin = 1.54603085638124 | erot = 2.27331893745141 | epot = -12.3494628879054 | etot = -8.53011309407273 +298000 ekin = 1.51552933019762 | erot = 2.26654381109844 | epot = -12.3121862352837 | etot = -8.53011309398763 +299000 ekin = 1.48978666564629 | erot = 2.25633296635495 | epot = -12.2762327258636 | etot = -8.53011309386239 +300000 ekin = 1.46918272389791 | erot = 2.24345468614642 | epot = -12.242750503802 | etot = -8.53011309375768 +301000 ekin = 1.45354278560875 | erot = 2.22882911340882 | epot = -12.2124849927865 | etot = -8.5301130937689 +302000 ekin = 1.44183301629794 | erot = 2.21276714678519 | epot = -12.1847132569687 | etot = -8.53011309388561 +303000 ekin = 1.43225770121122 | erot = 2.19458092752688 | epot = -12.1569517228355 | etot = -8.53011309409737 +304000 ekin = 1.42259637356991 | erot = 2.17276750288897 | epot = -12.1254769707815 | etot = -8.53011309432262 +305000 ekin = 1.41064586326832 | erot = 2.14566468388069 | epot = -12.0864236416132 | etot = -8.5301130944642 +306000 ekin = 1.39473877107246 | erot = 2.11230934515816 | epot = -12.0371612106968 | etot = -8.53011309446616 +307000 ekin = 1.3740115615447 | erot = 2.07305527676066 | epot = -11.9771799326147 | etot = -8.53011309430936 +308000 ekin = 1.3485247052802 | erot = 2.02957445559338 | epot = -11.9082122549388 | etot = -8.53011309406522 +309000 ekin = 1.31899505489831 | erot = 1.9842726911903 | epot = -11.8333808399303 | etot = -8.53011309384171 +310000 ekin = 1.28628826657229 | erot = 1.93930156456122 | epot = -11.7557029248838 | etot = -8.53011309375026 +311000 ekin = 1.25093726244378 | erot = 1.89525998935024 | epot = -11.6763103458619 | etot = -8.53011309406784 +312000 ekin = 1.21290642809376 | erot = 1.84947048977035 | epot = -11.5924900122399 | etot = -8.53011309437575 +313000 ekin = 1.1714184611298 | erot = 1.79876682021561 | epot = -11.5002983761237 | etot = -8.53011309477825 +314000 ekin = 1.07288272942862 | erot = 1.70848696881406 | epot = -11.311482847552 | etot = -8.5301131493093 +315000 ekin = 0.929305233250754 | erot = 1.46737286493929 | epot = -10.9267911417344 | etot = -8.53011304354439 +316000 ekin = 1.3343895371699 | erot = 1.37623199915563 | epot = -11.2407347047628 | etot = -8.53011316843732 +317000 ekin = 1.400093717002 | erot = 1.31826590785373 | epot = -11.2484727303605 | etot = -8.53011310550475 +318000 ekin = 1.4311535991829 | erot = 1.25971123043266 | epot = -11.2209779347353 | etot = -8.53011310511977 +319000 ekin = 1.45754379434808 | erot = 1.20520642772615 | epot = -11.1928633267497 | etot = -8.53011310467545 +320000 ekin = 1.48149893345566 | erot = 1.15864569690776 | epot = -11.17025773465 | etot = -8.53011310428661 +321000 ekin = 1.50513128439723 | erot = 1.1235040010055 | epot = -11.1587483894097 | etot = -8.53011310400692 +322000 ekin = 1.52997806002378 | erot = 1.10223049025858 | epot = -11.1623216541776 | etot = -8.53011310389523 +323000 ekin = 1.55672107909495 | erot = 1.09578101873747 | epot = -11.182615201786 | etot = -8.53011310395358 +324000 ekin = 1.58511366200745 | erot = 1.10363080456385 | epot = -11.2188575707121 | etot = -8.53011310414085 +325000 ekin = 1.61412294527432 | erot = 1.12419697508963 | epot = -11.2684330247499 | etot = -8.5301131043859 +326000 ekin = 1.64224941760032 | erot = 1.15551879655626 | epot = -11.327881318772 | etot = -8.53011310461539 +327000 ekin = 1.66792915391916 | erot = 1.19590561828287 | epot = -11.3939478769661 | etot = -8.53011310476403 +328000 ekin = 1.68988361976014 | erot = 1.24442310373763 | epot = -11.4644198283235 | etot = -8.53011310482578 +329000 ekin = 1.70729453548122 | erot = 1.30088738083626 | epot = -11.5382950211521 | etot = -8.53011310483462 +330000 ekin = 1.71977920215653 | erot = 1.36542606219528 | epot = -11.6153183691923 | etot = -8.53011310484046 +331000 ekin = 1.7271994815718 | erot = 1.43788972641168 | epot = -11.6952023128944 | etot = -8.53011310491089 +332000 ekin = 1.72935048705178 | erot = 1.51741015576131 | epot = -11.7768737478656 | etot = -8.53011310505251 +333000 ekin = 1.72589292388536 | erot = 1.60231164706421 | epot = -11.8583176761893 | etot = -8.53011310523976 +334000 ekin = 1.71641096845526 | erot = 1.69042382797069 | epot = -11.9369479018441 | etot = -8.53011310541811 +335000 ekin = 1.70061954221322 | erot = 1.77963047985444 | epot = -12.010363127601 | etot = -8.5301131055333 +336000 ekin = 1.67861266632182 | erot = 1.86835013660108 | epot = -12.0770759084894 | etot = -8.53011310556652 +337000 ekin = 1.65104084371354 | erot = 1.95564880215523 | epot = -12.1368027514031 | etot = -8.5301131055343 +338000 ekin = 1.61919653971752 | erot = 2.04088006325108 | epot = -12.190189708458 | etot = -8.53011310548938 +339000 ekin = 1.58494018858508 | erot = 2.12306951704665 | epot = -12.238122811097 | etot = -8.53011310546525 +340000 ekin = 1.55068751498696 | erot = 2.20045691490743 | epot = -12.2812575353507 | etot = -8.53011310545628 +341000 ekin = 1.51939352315548 | erot = 2.27052960843886 | epot = -12.3200362370415 | etot = -8.53011310544716 +342000 ekin = 1.49422831422776 | erot = 2.33048372011776 | epot = -12.3548251398142 | etot = -8.53011310546866 +343000 ekin = 1.47765440209368 | erot = 2.37774277923671 | epot = -12.3855102869164 | etot = -8.53011310558606 +344000 ekin = 1.47024986717927 | erot = 2.41039440931555 | epot = -12.4107573822795 | etot = -8.53011310578464 +345000 ekin = 1.4703254442581 | erot = 2.42787360989988 | epot = -12.4283121600592 | etot = -8.53011310590122 +346000 ekin = 1.47497435411168 | erot = 2.43200037641058 | epot = -12.4370878362722 | etot = -8.53011310574992 +347000 ekin = 1.48176297397457 | erot = 2.42757307622205 | epot = -12.4394491555202 | etot = -8.53011310532358 +348000 ekin = 1.48960567691877 | erot = 2.42152466454833 | epot = -12.4412434462867 | etot = -8.53011310481961 +349000 ekin = 1.49842206767879 | erot = 2.42094801211174 | epot = -12.449483184191 | etot = -8.53011310440048 +350000 ekin = 1.50804667267444 | erot = 2.43083585672827 | epot = -12.4689956337612 | etot = -8.53011310435853 +351000 ekin = 1.51733539244436 | erot = 2.45275056185542 | epot = -12.5001990588662 | etot = -8.53011310456645 +352000 ekin = 1.52440681732 | erot = 2.48551818836661 | epot = -12.5400381105947 | etot = -8.53011310490808 +353000 ekin = 1.52713336973071 | erot = 2.52632890408686 | epot = -12.5835753790747 | etot = -8.53011310525712 +354000 ekin = 1.52372188533753 | erot = 2.57191593401478 | epot = -12.6257509248866 | etot = -8.53011310553432 +355000 ekin = 1.51309115687089 | erot = 2.61929569219585 | epot = -12.6624999548058 | etot = -8.53011310573909 +356000 ekin = 1.49483332847629 | erot = 2.66580549560282 | epot = -12.690751930001 | etot = -8.53011310592193 +357000 ekin = 1.46901113664047 | erot = 2.70863650615431 | epot = -12.7077607489362 | etot = -8.5301131061414 +358000 ekin = 1.43592917031781 | erot = 2.74427787084649 | epot = -12.7103201475722 | etot = -8.53011310640789 +359000 ekin = 1.39610164165407 | erot = 2.76842107185796 | epot = -12.6946358201685 | etot = -8.5301131066565 +360000 ekin = 1.3504767265446 | erot = 2.77663698694861 | epot = -12.6572268202645 | etot = -8.53011310677133 +361000 ekin = 1.30076611042313 | erot = 2.76564868782872 | epot = -12.5965279049014 | etot = -8.53011310664958 +362000 ekin = 1.24961928501762 | erot = 2.73457480734076 | epot = -12.5143071986249 | etot = -8.53011310626656 +363000 ekin = 1.20045386452402 | erot = 2.68545051258155 | epot = -12.4160174827976 | etot = -8.530113105692 +364000 ekin = 1.157102610977 | erot = 2.62295556817078 | epot = -12.3101712839486 | etot = -8.53011310480086 +365000 ekin = 1.12337541340606 | erot = 2.55368748907328 | epot = -12.2071760067613 | etot = -8.53011310428193 +366000 ekin = 1.10127753424493 | erot = 2.48317695958238 | epot = -12.1145675977517 | etot = -8.53011310392434 +367000 ekin = 1.09158671746534 | erot = 2.41562896418526 | epot = -12.0373287854038 | etot = -8.53011310375322 +368000 ekin = 1.09395460107056 | erot = 2.35367302017297 | epot = -11.9777407249947 | etot = -8.53011310375121 +369000 ekin = 1.10707029824331 | erot = 2.29842564871272 | epot = -11.9356090508305 | etot = -8.53011310387444 +370000 ekin = 1.12891021359741 | erot = 2.24980412691876 | epot = -11.9088274446063 | etot = -8.53011310409015 +371000 ekin = 1.15702393729329 | erot = 2.20683986953329 | epot = -11.8939769111755 | etot = -8.53011310434893 +372000 ekin = 1.1888151292629 | erot = 2.16808122068957 | epot = -11.8870094545637 | etot = -8.53011310461122 +373000 ekin = 1.22180472347242 | erot = 2.13193560462625 | epot = -11.8838534329408 | etot = -8.5301131048421 +374000 ekin = 1.25386446213045 | erot = 2.0969644455036 | epot = -11.8809420126469 | etot = -8.53011310501288 +375000 ekin = 1.2834073568592 | erot = 2.06212828826987 | epot = -11.8756487502314 | etot = -8.53011310510234 +376000 ekin = 1.30952081504534 | erot = 2.02696442652639 | epot = -11.8665983466716 | etot = -8.53011310509989 +377000 ekin = 1.33202999726286 | erot = 1.99167753887158 | epot = -11.8538206411415 | etot = -8.53011310500704 +378000 ekin = 1.35148382625458 | erot = 1.95712256046334 | epot = -11.8387194915564 | etot = -8.5301131048385 +379000 ekin = 1.369064102421 | erot = 1.92466782261762 | epot = -11.82384502966 | etot = -8.53011310462137 +380000 ekin = 1.38611586816741 | erot = 1.89583861081395 | epot = -11.8120675838441 | etot = -8.53011310486269 +381000 ekin = 1.40217385032451 | erot = 1.87134526426162 | epot = -11.803632219315 | etot = -8.53011310472886 +382000 ekin = 1.41800173053399 | erot = 1.85196748545548 | epot = -11.8000823206103 | etot = -8.53011310462078 +383000 ekin = 1.43471626247799 | erot = 1.83825951701721 | epot = -11.8030888840428 | etot = -8.53011310454761 +384000 ekin = 1.45338249836178 | erot = 1.8303714900458 | epot = -11.8138670929096 | etot = -8.53011310450204 +385000 ekin = 1.47500130812885 | erot = 1.82815692745039 | epot = -11.8332713400434 | etot = -8.53011310446414 +386000 ekin = 1.50055250094717 | erot = 1.83139934862293 | epot = -11.8620649539819 | etot = -8.5301131044118 +387000 ekin = 1.53104646326555 | erot = 1.84005108459159 | epot = -11.9012106521924 | etot = -8.53011310433528 +388000 ekin = 1.56751609348179 | erot = 1.85434854378498 | epot = -11.9519777415169 | etot = -8.53011310425013 +389000 ekin = 1.61088446669801 | erot = 1.87469764895861 | epot = -12.0156952198589 | etot = -8.53011310420226 +390000 ekin = 1.66167288139125 | erot = 1.90128526220805 | epot = -12.0930712478648 | etot = -8.53011310426552 +391000 ekin = 1.71956364223298 | erot = 1.93346596746207 | epot = -12.1831427142166 | etot = -8.5301131045216 +392000 ekin = 1.78290672529176 | erot = 1.96909292130231 | epot = -12.2821127516394 | etot = -8.53011310504532 +393000 ekin = 1.84827871010929 | erot = 2.00406071425718 | epot = -12.3824525302018 | etot = -8.53011310583528 +394000 ekin = 1.91039848955051 | erot = 2.03249756432607 | epot = -12.4730091606569 | etot = -8.53011310678034 +395000 ekin = 1.9626508412109 | erot = 2.04794740083118 | epot = -12.540711349686 | etot = -8.53011310764391 +396000 ekin = 1.99833003479206 | erot = 2.0454869435874 | epot = -12.5739300865153 | etot = -8.53011310813587 +397000 ekin = 2.0123250581197 | erot = 2.02401360401976 | epot = -12.5664517701983 | etot = -8.53011310805884 +398000 ekin = 2.00252306207336 | erot = 1.98743944257818 | epot = -12.5200756120851 | etot = -8.53011310743354 +399000 ekin = 1.9701718559996 | erot = 1.94392108511941 | epot = -12.4442060476114 | etot = -8.5301131064924 +400000 ekin = 1.91900875366626 | erot = 1.90345223754713 | epot = -12.3525740967566 | etot = -8.53011310554319 +401000 ekin = 1.85370867757513 | erot = 1.87511245492143 | epot = -12.2589342373134 | etot = -8.53011310481684 +402000 ekin = 1.77849786328493 | erot = 1.86519132439144 | epot = -12.1738022920808 | etot = -8.53011310440448 +403000 ekin = 1.69647765085585 | erot = 1.87662651194791 | epot = -12.1032172670431 | etot = -8.53011310423931 +404000 ekin = 1.60979304525873 | erot = 1.90948179463012 | epot = -12.0493879441535 | etot = -8.53011310426464 +405000 ekin = 1.52031831980354 | erot = 1.96148591335594 | epot = -12.0119173375337 | etot = -8.53011310437419 +406000 ekin = 1.43052069774053 | erot = 2.02884810423333 | epot = -11.9894819063522 | etot = -8.53011310437832 +407000 ekin = 1.34451311631117 | erot = 2.10762662358732 | epot = -11.9822528435709 | etot = -8.53011310367242 +408000 ekin = 1.27105659597624 | erot = 2.19486129527893 | epot = -11.9960309945651 | etot = -8.53011310330992 +409000 ekin = 1.13887966167889 | erot = 2.29455518643042 | epot = -11.9635479631131 | etot = -8.5301131150038 +410000 ekin = 1.06340398971496 | erot = 2.43839727639424 | epot = -12.0319143782641 | etot = -8.53011311215495 +411000 ekin = 1.12994363439163 | erot = 2.56530077013229 | epot = -12.2253575154564 | etot = -8.53011311093251 +412000 ekin = 1.18303314251565 | erot = 2.647961367565 | epot = -12.3611076219087 | etot = -8.53011311182804 +413000 ekin = 1.26155297788366 | erot = 2.71721639006694 | epot = -12.5088824809558 | etot = -8.5301131130052 +414000 ekin = 1.3509234915351 | erot = 2.76712696986896 | epot = -12.6481635756115 | etot = -8.53011311420743 +415000 ekin = 1.43876511602364 | erot = 2.79254621486906 | epot = -12.7614244458774 | etot = -8.53011311498468 +416000 ekin = 1.51568555880255 | erot = 2.79087249527984 | epot = -12.8366711691915 | etot = -8.53011311510912 +417000 ekin = 1.5774627292708 | erot = 2.76317937782424 | epot = -12.8707552217669 | etot = -8.53011311467188 +418000 ekin = 1.62492964319337 | erot = 2.71407200335297 | epot = -12.8691147604605 | etot = -8.53011311391414 +419000 ekin = 1.66144511720312 | erot = 2.6494832898614 | epot = -12.8410415202834 | etot = -8.53011311321891 +420000 ekin = 1.69059185762612 | erot = 2.57483616462589 | epot = -12.7955411349095 | etot = -8.53011311265746 +421000 ekin = 1.71537831168895 | erot = 2.4944848692942 | epot = -12.7399762932607 | etot = -8.53011311227753 +422000 ekin = 1.73777830628493 | erot = 2.41134366235769 | epot = -12.6792350807076 | etot = -8.53011311206497 +423000 ekin = 1.75875042276785 | erot = 2.32696083577665 | epot = -12.6158243705244 | etot = -8.5301131119799 +424000 ekin = 1.77846413727746 | erot = 2.24181259776204 | epot = -12.5503898470151 | etot = -8.53011311197561 +425000 ekin = 1.79665710139619 | erot = 2.15579348528976 | epot = -12.4825636984917 | etot = -8.53011311180572 +426000 ekin = 1.81317574252429 | erot = 2.0690861526654 | epot = -12.4123750070692 | etot = -8.53011311187953 +427000 ekin = 1.82711019090163 | erot = 1.98123134137931 | epot = -12.3384546442035 | etot = -8.53011311192255 +428000 ekin = 1.83751691854821 | erot = 1.89199984736734 | epot = -12.2596298778276 | etot = -8.53011311191205 +429000 ekin = 1.84368310695259 | erot = 1.80177215302921 | epot = -12.1755683718219 | etot = -8.53011311184013 +430000 ekin = 1.84519909790049 | erot = 1.71159843544078 | epot = -12.0869106450535 | etot = -8.53011311171223 +431000 ekin = 1.8419824729196 | erot = 1.62310758133309 | epot = -11.9952031657953 | etot = -8.53011311154265 +432000 ekin = 1.83426509469808 | erot = 1.5384228551188 | epot = -11.9028010611701 | etot = -8.53011311135323 +433000 ekin = 1.82255993369577 | erot = 1.46009341020983 | epot = -11.8127664550844 | etot = -8.53011311117885 +434000 ekin = 1.8075108581923 | erot = 1.39007773702003 | epot = -11.7277017062243 | etot = -8.53011311101194 +435000 ekin = 1.78989394282613 | erot = 1.32998390314055 | epot = -11.6499909568369 | etot = -8.53011311087023 +436000 ekin = 1.77056724604991 | erot = 1.28100064172276 | epot = -11.5816809985409 | etot = -8.53011311076826 +437000 ekin = 1.75036829512574 | erot = 1.24377047064084 | epot = -11.5242518764822 | etot = -8.53011311071567 +438000 ekin = 1.73003454471314 | erot = 1.21832954508395 | epot = -11.4784772005229 | etot = -8.53011311072585 +439000 ekin = 1.71009916119256 | erot = 1.20407719866515 | epot = -11.444289470637 | etot = -8.53011311077925 +440000 ekin = 1.6909660003284 | erot = 1.19975997138874 | epot = -11.4208390825869 | etot = -8.53011311086975 +441000 ekin = 1.67263636924185 | erot = 1.20336882729014 | epot = -11.4061183077393 | etot = -8.5301131112073 +442000 ekin = 1.65454003555858 | erot = 1.21209014500598 | epot = -11.3967432919143 | etot = -8.5301131113497 +443000 ekin = 1.63689233562187 | erot = 1.22351444913945 | epot = -11.3905198962988 | etot = -8.5301131115375 +444000 ekin = 1.61963083195094 | erot = 1.23489712396683 | epot = -11.3846410676151 | etot = -8.53011311169732 +445000 ekin = 1.60286309976439 | erot = 1.24366705310612 | epot = -11.3766432646847 | etot = -8.53011311181423 +446000 ekin = 1.58694903183935 | erot = 1.24767642065071 | epot = -11.3647385643679 | etot = -8.53011311187784 +447000 ekin = 1.57243059659248 | erot = 1.24537195304132 | epot = -11.3479156615357 | etot = -8.53011311190193 +448000 ekin = 1.56000091269129 | erot = 1.23594098261454 | epot = -11.3260550071527 | etot = -8.53011311184687 +449000 ekin = 1.55055832679574 | erot = 1.21941073242635 | epot = -11.3000821709566 | etot = -8.53011311173451 +450000 ekin = 1.54505171747098 | erot = 1.19665850060397 | epot = -11.2718233296474 | etot = -8.53011311157245 +451000 ekin = 1.54440025802266 | erot = 1.16936613900744 | epot = -11.2438795084035 | etot = -8.53011311137341 +452000 ekin = 1.54941604020834 | erot = 1.13989972058507 | epot = -11.2194288719472 | etot = -8.5301131111538 +453000 ekin = 1.56073218733759 | erot = 1.11111895993854 | epot = -11.2019642583116 | etot = -8.5301131110355 +454000 ekin = 1.57840116510927 | erot = 1.08594835310017 | epot = -11.1944626290754 | etot = -8.53011311086592 +455000 ekin = 1.601995726954 | erot = 1.06716100526496 | epot = -11.1992698429482 | etot = -8.53011311072925 +456000 ekin = 1.63102931523391 | erot = 1.05734777204784 | epot = -11.2184901979328 | etot = -8.53011311065108 +457000 ekin = 1.66465491829929 | erot = 1.05859720823486 | epot = -11.25336523717 | etot = -8.53011311063581 +458000 ekin = 1.70170935167593 | erot = 1.07231891092448 | epot = -11.3041413732864 | etot = -8.53011311068599 +459000 ekin = 1.7407794029015 | erot = 1.09914653783994 | epot = -11.3700390515413 | etot = -8.53011311079982 +460000 ekin = 1.78028759701322 | erot = 1.13890397190042 | epot = -11.4493046798752 | etot = -8.5301131109616 +461000 ekin = 1.81860197242949 | erot = 1.19067102876365 | epot = -11.539386112353 | etot = -8.53011311115989 +462000 ekin = 1.85415391005744 | erot = 1.25289584358374 | epot = -11.6371628650211 | etot = -8.53011311137988 +463000 ekin = 1.88554792944948 | erot = 1.3235024717984 | epot = -11.739163512856 | etot = -8.53011311160815 +464000 ekin = 1.91164681845144 | erot = 1.40002350523732 | epot = -11.8417834355221 | etot = -8.5301131118333 +465000 ekin = 1.93162421638187 | erot = 1.47973907161313 | epot = -11.9414764000402 | etot = -8.5301131120452 +466000 ekin = 1.94498500126989 | erot = 1.55982523463937 | epot = -12.0349233481435 | etot = -8.53011311223423 +467000 ekin = 1.95156193454112 | erot = 1.63751691044159 | epot = -12.1191919573735 | etot = -8.53011311239078 +468000 ekin = 1.95150012931985 | erot = 1.71026532451092 | epot = -12.1918785663379 | etot = -8.53011311250716 +469000 ekin = 1.94523738406744 | erot = 1.7759064103245 | epot = -12.2512569069617 | etot = -8.53011311256974 +470000 ekin = 1.93348412613007 | erot = 1.83286583557099 | epot = -12.2964630742777 | etot = -8.53011311257661 +471000 ekin = 1.91719298127392 | erot = 1.88021093656515 | epot = -12.3275170303717 | etot = -8.53011311253268 +472000 ekin = 1.89750254537298 | erot = 1.91763317251143 | epot = -12.3452488303327 | etot = -8.53011311244833 +473000 ekin = 1.87564239828497 | erot = 1.94536290421053 | epot = -12.3511184148396 | etot = -8.53011311234412 +474000 ekin = 1.85280042951765 | erot = 1.96399915053207 | epot = -12.3469126922909 | etot = -8.53011311224115 +475000 ekin = 1.82997212692377 | erot = 1.9743433684352 | epot = -12.3344286075125 | etot = -8.53011311215353 +476000 ekin = 1.80782991664007 | erot = 1.97731520040876 | epot = -12.3152582291305 | etot = -8.53011311208166 +477000 ekin = 1.78665653477381 | erot = 1.97399991971349 | epot = -12.2907695664986 | etot = -8.53011311201126 +478000 ekin = 1.76636958091236 | erot = 1.9658140143465 | epot = -12.2622967071795 | etot = -8.5301131119206 +479000 ekin = 1.74662905134933 | erot = 1.95469632259907 | epot = -12.2314384857418 | etot = -8.53011311179338 +480000 ekin = 1.72698437878123 | erot = 1.9431887679411 | epot = -12.2002862583526 | etot = -8.53011311163024 +481000 ekin = 1.70700474377422 | erot = 1.93430214046924 | epot = -12.1714199956951 | etot = -8.53011311145166 +482000 ekin = 1.68635525356891 | erot = 1.93116021406649 | epot = -12.147628578926 | etot = -8.53011311129063 +483000 ekin = 1.66481678021135 | erot = 1.93652118160286 | epot = -12.1314510729945 | etot = -8.53011311118025 +484000 ekin = 1.6422770599304 | erot = 1.95232513145262 | epot = -12.124715302525 | etot = -8.53011311114202 +485000 ekin = 1.61901562080308 | erot = 1.97931073968796 | epot = -12.1284394716016 | etot = -8.53011311111052 +486000 ekin = 1.59577228279584 | erot = 2.01691499832701 | epot = -12.1428003923466 | etot = -8.53011311122377 +487000 ekin = 1.5726976073156 | erot = 2.06349128121944 | epot = -12.166302000014 | etot = -8.53011311147895 +488000 ekin = 1.54979615320385 | erot = 2.11629853285763 | epot = -12.1962077977342 | etot = -8.53011311167275 +489000 ekin = 1.52793571893382 | erot = 2.17194986392789 | epot = -12.2299986947139 | etot = -8.53011311185218 +490000 ekin = 1.50872304470115 | erot = 2.22662776559679 | epot = -12.2654639222932 | etot = -8.53011311199526 +491000 ekin = 1.49451121745785 | erot = 2.27632252256503 | epot = -12.3009468521215 | etot = -8.53011311209864 +492000 ekin = 1.48823109411415 | erot = 2.31702824482111 | epot = -12.3353724511176 | etot = -8.53011311218238 +493000 ekin = 1.49518318209271 | erot = 2.34597345237406 | epot = -12.3712697461198 | etot = -8.53011311165304 +494000 ekin = 1.51845501165919 | erot = 2.36107283299034 | epot = -12.4096409568443 | etot = -8.53011311219474 +495000 ekin = 1.55341225536929 | erot = 2.35806327093555 | epot = -12.4415886369949 | etot = -8.53011311069005 +496000 ekin = 1.60682048122344 | erot = 2.3340672304928 | epot = -12.4710008246549 | etot = -8.53011311293862 +497000 ekin = 1.66595753312185 | erot = 2.29001283524384 | epot = -12.4860834812982 | etot = -8.53011311293247 +498000 ekin = 1.73079985976382 | erot = 2.22455469203371 | epot = -12.4854676647411 | etot = -8.53011311294352 +499000 ekin = 1.79938231063312 | erot = 2.13975923972669 | epot = -12.4692546631917 | etot = -8.53011311283187 +500000 ekin = 1.86459078890622 | erot = 2.04085817004223 | epot = -12.4355620715728 | etot = -8.53011311262434 +501000 ekin = 1.92273434830708 | erot = 1.93494769033077 | epot = -12.3877951508818 | etot = -8.53011311224398 +502000 ekin = 1.97166638935067 | erot = 1.83018302876625 | epot = -12.3319625299275 | etot = -8.53011311181053 +503000 ekin = 2.01030983363916 | erot = 1.73409537515224 | epot = -12.2745183201332 | etot = -8.53011311134178 +504000 ekin = 2.03852387656583 | erot = 1.65386645969169 | epot = -12.2225034472042 | etot = -8.53011311094666 +505000 ekin = 2.05672143890249 | erot = 1.5951695431987 | epot = -12.182004092794 | etot = -8.53011311069283 +506000 ekin = 2.06541322369564 | erot = 1.56133329124062 | epot = -12.1568596255599 | etot = -8.53011311062362 +507000 ekin = 2.06489683747097 | erot = 1.55298683202232 | epot = -12.1479967802499 | etot = -8.53011311075663 +508000 ekin = 2.05510409508288 | erot = 1.56796083678997 | epot = -12.1531780429542 | etot = -8.53011311108135 +509000 ekin = 2.03562755335735 | erot = 1.6014641311663 | epot = -12.1672047960773 | etot = -8.53011311155361 +510000 ekin = 2.0059290836208 | erot = 1.64659845424943 | epot = -12.1826406499626 | etot = -8.53011311209234 +511000 ekin = 1.9656968001201 | erot = 1.69527026509278 | epot = -12.1910801777999 | etot = -8.53011311258698 +512000 ekin = 1.91525552531113 | erot = 1.73945419950567 | epot = -12.1848228377404 | etot = -8.53011311292356 +513000 ekin = 1.85587746893783 | erot = 1.77257277562009 | epot = -12.1585633575815 | etot = -8.53011311302363 +514000 ekin = 1.78983987134752 | erot = 1.79060149181183 | epot = -12.1105544760337 | etot = -8.53011311287438 +515000 ekin = 1.72017129591416 | erot = 1.7925412010645 | epot = -12.0428256095076 | etot = -8.53011311252899 +516000 ekin = 1.65040042950193 | erot = 1.78043480915809 | epot = -11.9609483505948 | etot = -8.53011311193474 +517000 ekin = 1.58404068014581 | erot = 1.75852731252286 | epot = -11.8726811041263 | etot = -8.5301131114576 +518000 ekin = 1.52414481737364 | erot = 1.73170053428691 | epot = -11.7859584626124 | etot = -8.53011311095184 +519000 ekin = 1.47366796925332 | erot = 1.70507688462324 | epot = -11.7088579644956 | etot = -8.53011311061909 +520000 ekin = 1.4336537817973 | erot = 1.68280907302141 | epot = -11.646575965153 | etot = -8.53011311033426 +521000 ekin = 1.40489785043721 | erot = 1.66827026613384 | epot = -11.6032812266553 | etot = -8.53011311008428 +522000 ekin = 1.38811259815573 | erot = 1.66372628764844 | epot = -11.5819519960241 | etot = -8.53011311021994 +523000 ekin = 1.38336778490129 | erot = 1.66945534863268 | epot = -11.58293624363 | etot = -8.53011311009606 +524000 ekin = 1.3913126502459 | erot = 1.68543796397887 | epot = -11.6068637243454 | etot = -8.53011311012059 +525000 ekin = 1.41205700478391 | erot = 1.71025646512276 | epot = -11.6524265802486 | etot = -8.53011311034194 +526000 ekin = 1.44455820368128 | erot = 1.7408487288601 | epot = -11.7155200433033 | etot = -8.5301131107619 +527000 ekin = 1.48642955052829 | erot = 1.77280714509435 | epot = -11.7893498069414 | etot = -8.53011311131872 +528000 ekin = 1.53418163870907 | erot = 1.80110112523955 | epot = -11.8653958758444 | etot = -8.53011311189574 +529000 ekin = 1.58386362601825 | erot = 1.82112172078186 | epot = -11.9350984591552 | etot = -8.53011311235511 +530000 ekin = 1.63189696415521 | erot = 1.82978202390416 | epot = -11.9917921006438 | etot = -8.53011311258448 +531000 ekin = 1.67581590193207 | erot = 1.82633306141048 | epot = -12.0322620756507 | etot = -8.5301131123082 +532000 ekin = 1.7158553823674 | erot = 1.81520910325175 | epot = -12.0611775977952 | etot = -8.53011311217609 +533000 ekin = 1.75284097660823 | erot = 1.80146596914443 | epot = -12.0844200576741 | etot = -8.53011311192148 +534000 ekin = 1.78745390743537 | erot = 1.78869315999008 | epot = -12.1062601790962 | etot = -8.53011311167072 +535000 ekin = 1.8206503812731 | erot = 1.780275917528 | epot = -12.1310394103256 | etot = -8.53011311152449 +536000 ekin = 1.85299611868859 | erot = 1.77858522848976 | epot = -12.1616944587211 | etot = -8.53011311154276 +537000 ekin = 1.88407496145215 | erot = 1.78428087125629 | epot = -12.1984689444103 | etot = -8.53011311170191 +538000 ekin = 1.91279454454533 | erot = 1.79686892929592 | epot = -12.2397765856266 | etot = -8.53011311178537 +539000 ekin = 1.93839394839969 | erot = 1.81622314390843 | epot = -12.2847302042266 | etot = -8.53011311191852 +540000 ekin = 1.95998962534144 | erot = 1.84168603209833 | epot = -12.3317887694832 | etot = -8.53011311204347 +541000 ekin = 1.97685104517888 | erot = 1.87234426277005 | epot = -12.3793084201202 | etot = -8.53011311217123 +542000 ekin = 1.98798216003479 | erot = 1.90711972835206 | epot = -12.4252150005513 | etot = -8.53011311216449 +543000 ekin = 1.99396475052983 | erot = 1.945576946181 | epot = -12.4696548087713 | etot = -8.53011311206048 +544000 ekin = 1.99659195334791 | erot = 1.98768793524451 | epot = -12.5143930004874 | etot = -8.53011311189503 +545000 ekin = 1.99841939299606 | erot = 2.03351546468472 | epot = -12.5620479694138 | etot = -8.53011311173304 +546000 ekin = 2.00223379008667 | erot = 2.0827823942969 | epot = -12.6151292960316 | etot = -8.53011311164803 +547000 ekin = 2.01043375036019 | erot = 2.13441666463564 | epot = -12.674963526692 | etot = -8.53011311169613 +548000 ekin = 2.02454142532241 | erot = 2.18636947292415 | epot = -12.7410240101592 | etot = -8.53011311191265 +549000 ekin = 2.04472650265224 | erot = 2.23524716352228 | epot = -12.8100867784561 | etot = -8.53011311228159 +550000 ekin = 2.06971706084028 | erot = 2.27669143349774 | epot = -12.8765216070943 | etot = -8.53011311275624 +551000 ekin = 2.09694987343594 | erot = 2.30602592213473 | epot = -12.9330889088326 | etot = -8.53011311326193 +552000 ekin = 2.12288123765233 | erot = 2.31896388909698 | epot = -12.9719582404551 | etot = -8.53011311370584 +553000 ekin = 2.14351313995335 | erot = 2.31240753793649 | epot = -12.9860337918829 | etot = -8.53011311399303 +554000 ekin = 2.15523965907907 | erot = 2.28547313898653 | epot = -12.9708259121304 | etot = -8.53011311406476 +555000 ekin = 2.15534485410926 | erot = 2.23961985935181 | epot = -12.9250778273599 | etot = -8.53011311389882 +556000 ekin = 2.14242415869296 | erot = 2.17853141058428 | epot = -12.8510686828015 | etot = -8.53011311352426 +557000 ekin = 2.11652525560435 | erot = 2.1075590112211 | epot = -12.7541973798358 | etot = -8.5301131130104 +558000 ekin = 2.07899262360117 | erot = 2.03287016333855 | epot = -12.6419758993834 | etot = -8.53011311244369 +559000 ekin = 2.0320952570691 | erot = 1.96055588826784 | epot = -12.5227642572393 | etot = -8.53011311190237 +560000 ekin = 1.97856970493128 | erot = 1.89593544894334 | epot = -12.4046182653067 | etot = -8.5301131114321 +561000 ekin = 1.92120586059015 | erot = 1.84318662679526 | epot = -12.2945055984573 | etot = -8.53011311107193 +562000 ekin = 1.86248053377607 | erot = 1.8052511136239 | epot = -12.1978447582136 | etot = -8.53011311081363 +563000 ekin = 1.8044056602921 | erot = 1.78397358726299 | epot = -12.1184923582038 | etot = -8.53011311064866 +564000 ekin = 1.74859757239431 | erot = 1.78025486278411 | epot = -12.0589655457279 | etot = -8.53011311054952 +565000 ekin = 1.69697420506686 | erot = 1.79398971152769 | epot = -12.0210770271779 | etot = -8.53011311058339 +566000 ekin = 1.64969612949606 | erot = 1.82405026339996 | epot = -12.0038595036661 | etot = -8.53011311077008 +567000 ekin = 1.60592346389133 | erot = 1.86815174766649 | epot = -12.0041883226168 | etot = -8.53011311105901 +568000 ekin = 1.56447342355334 | erot = 1.9229510651846 | epot = -12.017537600017 | etot = -8.5301131112791 +569000 ekin = 1.5249189399058 | erot = 1.9848167243289 | epot = -12.0398487760181 | etot = -8.53011311178338 +570000 ekin = 1.48563885354617 | erot = 2.04789795967133 | epot = -12.0636499255003 | etot = -8.5301131122828 +571000 ekin = 1.44514780819869 | erot = 2.10567642130785 | epot = -12.0809373422384 | etot = -8.53011311273184 +572000 ekin = 1.40265340711305 | erot = 2.15189441844554 | epot = -12.0846609385934 | etot = -8.53011311303485 +573000 ekin = 1.35831475977169 | erot = 2.18135236040309 | epot = -12.0697802333439 | etot = -8.53011311316915 +574000 ekin = 1.31325665398762 | erot = 2.19054857027398 | epot = -12.033918337377 | etot = -8.53011311311536 +575000 ekin = 1.26941751353478 | erot = 2.17808969341531 | epot = -11.9776203199914 | etot = -8.53011311304127 +576000 ekin = 1.22896606046744 | erot = 2.14379444928284 | epot = -11.9028736225321 | etot = -8.53011311278182 +577000 ekin = 1.19393185424958 | erot = 2.08947552578937 | epot = -11.8135204923717 | etot = -8.53011311233275 +578000 ekin = 1.16652110218135 | erot = 2.01971345754357 | epot = -11.7163476715595 | etot = -8.53011311183457 +579000 ekin = 1.14855907858584 | erot = 1.94028096237537 | epot = -11.6189531523163 | etot = -8.53011311135512 +580000 ekin = 1.14121418715426 | erot = 1.85735567591632 | epot = -11.5286829740285 | etot = -8.53011311095796 +581000 ekin = 1.14478819464611 | erot = 1.7767355740351 | epot = -11.4516368793735 | etot = -8.53011311069233 +582000 ekin = 1.15860725310189 | erot = 1.70317164276779 | epot = -11.391892006456 | etot = -8.53011311058632 +583000 ekin = 1.18104542316811 | erot = 1.63989823949237 | epot = -11.3510567733034 | etot = -8.53011311064297 +584000 ekin = 1.20969611011887 | erot = 1.58840206182665 | epot = -11.3282112827866 | etot = -8.53011311084111 +585000 ekin = 1.24168069892305 | erot = 1.54843600705948 | epot = -11.3202298171212 | etot = -8.53011311113868 +586000 ekin = 1.2740546840078 | erot = 1.51825728966861 | epot = -11.3224250851562 | etot = -8.53011311147982 +587000 ekin = 1.30424737194179 | erot = 1.49504623591216 | epot = -11.3294067196582 | etot = -8.53011311180426 +588000 ekin = 1.33045790147862 | erot = 1.47543949669554 | epot = -11.336010510232 | etot = -8.53011311205788 +589000 ekin = 1.35193228855922 | erot = 1.45609131903564 | epot = -11.3381367197977 | etot = -8.53011311220281 +590000 ekin = 1.3690637353216 | erot = 1.43416814795309 | epot = -11.3333449954988 | etot = -8.53011311222415 +591000 ekin = 1.38329049901086 | erot = 1.40769463798183 | epot = -11.3210982491251 | etot = -8.53011311213237 +592000 ekin = 1.39680526625229 | erot = 1.37570509646357 | epot = -11.3026234746754 | etot = -8.5301131119595 +593000 ekin = 1.41212834900077 | erot = 1.33820418780231 | epot = -11.2804456485532 | etot = -8.53011311175016 +594000 ekin = 1.43162615781853 | erot = 1.295986417953 | epot = -11.2577256873211 | etot = -8.53011311154953 +595000 ekin = 1.45706677221744 | erot = 1.250391132337 | epot = -11.2375710159481 | etot = -8.53011311139362 +596000 ekin = 1.48935058064689 | erot = 1.20330184638379 | epot = -11.222765538265 | etot = -8.53011311123432 +597000 ekin = 1.52837107420579 | erot = 1.15683058607483 | epot = -11.2153147714789 | etot = -8.53011311119825 +598000 ekin = 1.57294993725724 | erot = 1.11287817711154 | epot = -11.2159412255862 | etot = -8.53011311121744 +599000 ekin = 1.62105272044028 | erot = 1.07333264838417 | epot = -11.2244984800962 | etot = -8.5301131112717 +600000 ekin = 1.67007785978927 | erot = 1.04007259181371 | epot = -11.2402635629414 | etot = -8.53011311133838 +601000 ekin = 1.71718069772665 | erot = 1.01497757077084 | epot = -11.2622713798937 | etot = -8.53011311139617 +602000 ekin = 1.75956754279021 | erot = 0.999928377461801 | epot = -11.2896090316898 | etot = -8.53011311143777 +603000 ekin = 1.79477210700253 | erot = 0.996719273887856 | epot = -11.3216044923427 | etot = -8.53011311145232 +604000 ekin = 1.82082157915211 | erot = 1.00697983034402 | epot = -11.3579145210094 | etot = -8.53011311151329 +605000 ekin = 1.83582223390645 | erot = 1.03147611611005 | epot = -11.3974114615043 | etot = -8.53011311148779 +606000 ekin = 1.8387140851627 | erot = 1.07115549980537 | epot = -11.4399826962261 | etot = -8.53011311125804 +607000 ekin = 1.83011347633669 | erot = 1.1264712109122 | epot = -11.4866977985761 | etot = -8.53011311132725 +608000 ekin = 1.8102394194917 | erot = 1.19707781561461 | epot = -11.537430346509 | etot = -8.53011311140273 +609000 ekin = 1.77867265022502 | erot = 1.28228554239947 | epot = -11.5910713041089 | etot = -8.53011311148444 +610000 ekin = 1.73547793526514 | erot = 1.38091511477527 | epot = -11.6465061616037 | etot = -8.53011311156333 +611000 ekin = 1.68128247270891 | erot = 1.49134780299442 | epot = -11.7027433873263 | etot = -8.53011311162298 +612000 ekin = 1.61741095621708 | erot = 1.6116145640346 | epot = -11.7591386318972 | etot = -8.53011311164548 +613000 ekin = 1.54603198036209 | erot = 1.73948721912068 | epot = -11.8156323111033 | etot = -8.53011311162058 +614000 ekin = 1.47024512206905 | erot = 1.87249022213823 | epot = -11.8728484558906 | etot = -8.53011311168336 +615000 ekin = 1.39417329366749 | erot = 2.00621352658744 | epot = -11.9304999319624 | etot = -8.53011311170745 +616000 ekin = 1.32190082987795 | erot = 2.13583847737815 | epot = -11.9878524190141 | etot = -8.53011311175805 +617000 ekin = 1.25724259788341 | erot = 2.25683214183279 | epot = -12.044187851591 | etot = -8.53011311187476 +618000 ekin = 1.20346368463748 | erot = 2.36421640891362 | epot = -12.0977932056388 | etot = -8.53011311208765 +619000 ekin = 1.1627837357839 | erot = 2.45267600796726 | epot = -12.1455728561444 | etot = -8.53011311239321 +620000 ekin = 1.13605929310698 | erot = 2.51695592467634 | epot = -12.1831283305324 | etot = -8.53011311274907 +621000 ekin = 1.12273498783652 | erot = 2.5525832487945 | epot = -12.2054313497004 | etot = -8.53011311306935 +622000 ekin = 1.12111468633955 | erot = 2.55686207164847 | epot = -12.2080898712351 | etot = -8.53011311324703 +623000 ekin = 1.12887388452668 | erot = 2.52989511158575 | epot = -12.1888821093023 | etot = -8.53011311318982 +624000 ekin = 1.14366711341982 | erot = 2.47526890170086 | epot = -12.1490491279779 | etot = -8.53011311285719 +625000 ekin = 1.16365333268032 | erot = 2.40007033438084 | epot = -12.0938367793385 | etot = -8.53011311227731 +626000 ekin = 1.1877796889279 | erot = 2.31409540899866 | epot = -12.0319882094815 | etot = -8.53011311155492 +627000 ekin = 1.21575247625636 | erot = 2.22841508882912 | epot = -11.974280675903 | etot = -8.53011311081753 +628000 ekin = 1.24777701345755 | erot = 2.15375689269322 | epot = -11.9316470163397 | etot = -8.53011311018898 +629000 ekin = 1.28416743273269 | erot = 2.0990785591541 | epot = -11.9133591016497 | etot = -8.53011310976295 +630000 ekin = 1.3249536049168 | erot = 2.07058701615878 | epot = -11.9256537306725 | etot = -8.53011310959688 +631000 ekin = 1.36955506517704 | erot = 2.07123416093218 | epot = -11.970902335822 | etot = -8.53011310971283 +632000 ekin = 1.41660411980783 | erot = 2.10067869858403 | epot = -12.0473959281541 | etot = -8.53011310976226 +633000 ekin = 1.46471660335937 | erot = 2.15728920673495 | epot = -12.1521189203372 | etot = -8.53011311024285 +634000 ekin = 1.5116423330738 | erot = 2.23677755842588 | epot = -12.2785330023927 | etot = -8.53011311089301 +635000 ekin = 1.55431486763673 | erot = 2.33246650108445 | epot = -12.4168944816116 | etot = -8.5301131128904 +636000 ekin = 1.58749795609299 | erot = 2.43289415005748 | epot = -12.5505052200571 | etot = -8.53011311390666 +637000 ekin = 1.60559044461902 | erot = 2.52510908162173 | epot = -12.6608126409174 | etot = -8.53011311467662 +638000 ekin = 1.60593314361717 | erot = 2.60108258773675 | epot = -12.7371288464172 | etot = -8.53011311506329 +639000 ekin = 1.58800768940635 | erot = 2.65612694656144 | epot = -12.7742477510045 | etot = -8.53011311503675 +640000 ekin = 1.55357432529172 | erot = 2.68914087075659 | epot = -12.7728283107672 | etot = -8.53011311471885 +641000 ekin = 1.50594258808403 | erot = 2.70186118673875 | epot = -12.7379168890284 | etot = -8.53011311420558 +642000 ekin = 1.44931462465822 | erot = 2.69765625484959 | epot = -12.6770839931722 | etot = -8.53011311366437 +643000 ekin = 1.38808387569846 | erot = 2.68019687245753 | epot = -12.5983938613571 | etot = -8.53011311320107 +644000 ekin = 1.32616709544766 | erot = 2.65251028990018 | epot = -12.5087904982142 | etot = -8.53011311286636 +645000 ekin = 1.26675082971288 | erot = 2.61647581101856 | epot = -12.4133397533931 | etot = -8.53011311266169 +646000 ekin = 1.21233854698239 | erot = 2.57274112824624 | epot = -12.3151927877793 | etot = -8.53011311255063 +647000 ekin = 1.16530705824513 | erot = 2.5217462541534 | epot = -12.2171664245162 | etot = -8.53011311211771 +648000 ekin = 1.12796239477798 | erot = 2.46431327603398 | epot = -12.122388782996 | etot = -8.53011311218402 +649000 ekin = 1.10135546654543 | erot = 2.39865320679758 | epot = -12.0301217854793 | etot = -8.53011311213631 +650000 ekin = 1.08691260033709 | erot = 2.32393477717278 | epot = -11.9409604894842 | etot = -8.53011311197434 +651000 ekin = 1.08628079617831 | erot = 2.24073961887863 | epot = -11.8571335268109 | etot = -8.53011311175398 +652000 ekin = 1.10075131990634 | erot = 2.15085977532613 | epot = -11.7817242067922 | etot = -8.53011311155974 +653000 ekin = 1.13059734565321 | erot = 2.05677047633761 | epot = -11.7174809334498 | etot = -8.53011311145893 +654000 ekin = 1.17466906494936 | erot = 1.96105944317186 | epot = -11.6658416195893 | etot = -8.53011311146811 +655000 ekin = 1.23047347721873 | erot = 1.86606271801435 | epot = -11.6266493067841 | etot = -8.53011311155106 +656000 ekin = 1.29470000779083 | erot = 1.77378178161793 | epot = -11.5985949010557 | etot = -8.53011311164694 +657000 ekin = 1.36393161431824 | erot = 1.68598333612987 | epot = -11.5800280621529 | etot = -8.53011311170483 +658000 ekin = 1.46427470176043 | erot = 1.51772157409014 | epot = -11.5121093881302 | etot = -8.53011311227959 +659000 ekin = 1.64802750939022 | erot = 1.39327336689376 | epot = -11.5714140171067 | etot = -8.53011314082273 +660000 ekin = 1.73185850257778 | erot = 1.3295411594665 | epot = -11.5915127822407 | etot = -8.53011312019639 +661000 ekin = 1.80627684680885 | erot = 1.27623279768931 | epot = -11.6126227646866 | etot = -8.53011312018847 +662000 ekin = 1.87475382732446 | erot = 1.23350073992408 | epot = -11.6383676874432 | etot = -8.53011312019471 +663000 ekin = 1.93633534016178 | erot = 1.20171441189947 | epot = -11.6681628722886 | etot = -8.53011312022732 +664000 ekin = 1.99014964301494 | erot = 1.18083533498295 | epot = -11.7010980982892 | etot = -8.53011312029132 +665000 ekin = 2.03529479420636 | erot = 1.17046521671664 | epot = -11.735873131308 | etot = -8.53011312038497 +666000 ekin = 2.07079068067167 | erot = 1.16992318050101 | epot = -11.7708269816743 | etot = -8.5301131205016 +667000 ekin = 2.09559163008676 | erot = 1.17833553455765 | epot = -11.8040402852757 | etot = -8.53011312063128 +668000 ekin = 2.10864748671423 | erot = 1.19472204260171 | epot = -11.8334826500796 | etot = -8.53011312076368 +669000 ekin = 2.10899520333026 | erot = 1.21806343010007 | epot = -11.8571717543206 | etot = -8.53011312089023 +670000 ekin = 2.09586141354525 | erot = 1.24733872817407 | epot = -11.8733132627235 | etot = -8.53011312100421 +671000 ekin = 2.068762787098 | erot = 1.28153124625685 | epot = -11.8804071544553 | etot = -8.5301131211004 +672000 ekin = 2.02760595017448 | erot = 1.31961745604762 | epot = -11.8773365273931 | etot = -8.53011312117098 +673000 ekin = 1.97280574595705 | erot = 1.36056605412237 | epot = -11.8634849212816 | etot = -8.53011312120221 +674000 ekin = 1.90544539354424 | erot = 1.40337348376535 | epot = -11.8389319984827 | etot = -8.53011312117309 +675000 ekin = 1.82748035868504 | erot = 1.44714139190344 | epot = -11.8047348716492 | etot = -8.53011312106071 +676000 ekin = 1.74193854032682 | erot = 1.49116973847738 | epot = -11.7632213996555 | etot = -8.53011312085132 +677000 ekin = 1.65301515488034 | erot = 1.53501856941755 | epot = -11.7181468448497 | etot = -8.53011312055176 +678000 ekin = 1.56597364723852 | erot = 1.57850581645581 | epot = -11.6745925833963 | etot = -8.53011311970194 +679000 ekin = 1.48964066739842 | erot = 1.62216732403127 | epot = -11.6419211112302 | etot = -8.53011311980047 +680000 ekin = 1.41474111992769 | erot = 1.66316827970068 | epot = -11.608022522731 | etot = -8.53011312310264 +681000 ekin = 1.3875618080501 | erot = 1.70006441987859 | epot = -11.6177393496769 | etot = -8.5301131217482 +682000 ekin = 1.41176839058057 | erot = 1.74149456084064 | epot = -11.6833760730977 | etot = -8.53011312167646 +683000 ekin = 1.4347859017671 | erot = 1.78362921084864 | epot = -11.74852823407 | etot = -8.53011312145429 +684000 ekin = 1.47724360907987 | erot = 1.82441599450683 | epot = -11.8317727257632 | etot = -8.53011312217646 +685000 ekin = 1.53305607829933 | erot = 1.86370343685203 | epot = -11.9268726374703 | etot = -8.53011312231898 +686000 ekin = 1.5999920369516 | erot = 1.90117320867556 | epot = -12.0312783681521 | etot = -8.53011312252495 +687000 ekin = 1.67585532676896 | erot = 1.93616514336694 | epot = -12.1421335928676 | etot = -8.5301131227317 +688000 ekin = 1.75824359228939 | erot = 1.96747116978299 | epot = -12.2558278850929 | etot = -8.53011312302057 +689000 ekin = 1.84428806109397 | erot = 1.99331990889021 | epot = -12.3677210933648 | etot = -8.53011312338067 +690000 ekin = 1.93038830487381 | erot = 2.01163201954795 | epot = -12.4721334481824 | etot = -8.53011312376062 +691000 ekin = 2.0124388124024 | erot = 2.02053622466786 | epot = -12.563088161158 | etot = -8.53011312408775 +692000 ekin = 2.08628029307014 | erot = 2.01896054467736 | epot = -12.6353539620466 | etot = -8.53011312429905 +693000 ekin = 2.14819565616757 | erot = 2.00704872931776 | epot = -12.6853575098526 | etot = -8.53011312436728 +694000 ekin = 2.19527915053926 | erot = 1.98620471483403 | epot = -12.7115969896827 | etot = -8.53011312430943 +695000 ekin = 2.22558662019519 | erot = 1.95872876712409 | epot = -12.7144285114953 | etot = -8.530113124176 +696000 ekin = 2.23807939046259 | erot = 1.92719459917365 | epot = -12.6953871136599 | etot = -8.53011312402367 +697000 ekin = 2.23245491258998 | erot = 1.89382427549971 | epot = -12.6563923119818 | etot = -8.5301131238921 +698000 ekin = 2.20898166045956 | erot = 1.86009447102955 | epot = -12.5991892552733 | etot = -8.53011312378417 +699000 ekin = 2.16842192915358 | erot = 1.82670876840176 | epot = -12.5252438212486 | etot = -8.53011312369329 +700000 ekin = 2.11206718079843 | erot = 1.79377149364874 | epot = -12.4359517980247 | etot = -8.53011312357757 +701000 ekin = 2.04183510230187 | erot = 1.76109647800014 | epot = -12.3330447037309 | etot = -8.53011312342893 +702000 ekin = 1.9603063691051 | erot = 1.72840134027956 | epot = -12.2188208326314 | etot = -8.53011312324677 +703000 ekin = 1.87071986578067 | erot = 1.69529695521636 | epot = -12.0961299440382 | etot = -8.53011312304119 +704000 ekin = 1.77689930890354 | erot = 1.6611057765389 | epot = -11.9681182082896 | etot = -8.53011312284715 +705000 ekin = 1.68305722563765 | erot = 1.62461573119795 | epot = -11.8377860795182 | etot = -8.53011312268258 +706000 ekin = 1.59370733728767 | erot = 1.58419230640585 | epot = -11.7080127662152 | etot = -8.53011312252172 +707000 ekin = 1.51408760177217 | erot = 1.53852435757229 | epot = -11.5827250817791 | etot = -8.53011312243462 +708000 ekin = 1.44811612149855 | erot = 1.48556130217597 | epot = -11.4637905459337 | etot = -8.53011312225917 +709000 ekin = 1.39918507090357 | erot = 1.42450216552995 | epot = -11.3538003584163 | etot = -8.53011312198281 +710000 ekin = 1.37013904497866 | erot = 1.35650265895892 | epot = -11.2567548255768 | etot = -8.53011312163919 +711000 ekin = 1.36293784710523 | erot = 1.28452294871087 | epot = -11.177573917118 | etot = -8.53011312130192 +712000 ekin = 1.37810571334542 | erot = 1.21275926767383 | epot = -11.1209781019579 | etot = -8.53011312093868 +713000 ekin = 1.41539111506379 | erot = 1.1462528512795 | epot = -11.0917570870382 | etot = -8.53011312069488 +714000 ekin = 1.47330237310361 | erot = 1.09011154668932 | epot = -11.0935270405084 | etot = -8.53011312071543 +715000 ekin = 1.54871417396785 | erot = 1.04700633005665 | epot = -11.1258336248984 | etot = -8.53011312087386 +716000 ekin = 1.63763638283809 | erot = 1.01816315230752 | epot = -11.1859126562794 | etot = -8.53011312113384 +717000 ekin = 1.73566547228712 | erot = 1.00365944746308 | epot = -11.2694380412112 | etot = -8.53011312146104 +718000 ekin = 1.83830978287828 | erot = 1.00261452540746 | epot = -11.3710374301145 | etot = -8.53011312182876 +719000 ekin = 1.94121801685678 | erot = 1.01337618099033 | epot = -11.4847073200663 | etot = -8.53011312221914 +720000 ekin = 2.04031989970054 | erot = 1.0336756329226 | epot = -11.6041086552424 | etot = -8.5301131226193 +721000 ekin = 2.13191426653948 | erot = 1.06076519451606 | epot = -11.7227925840712 | etot = -8.53011312301563 +722000 ekin = 2.21272563482337 | erot = 1.09108188128853 | epot = -11.8339206397588 | etot = -8.53011312364686 +723000 ekin = 2.27980497539282 | erot = 1.1198830983019 | epot = -11.929801197718 | etot = -8.53011312402331 +724000 ekin = 2.33074458889845 | erot = 1.14401404987369 | epot = -12.0048717630048 | etot = -8.53011312423261 +725000 ekin = 2.36404026188179 | erot = 1.16137515755472 | epot = -12.0555285437419 | etot = -8.53011312430541 +726000 ekin = 2.37921817082242 | erot = 1.17112079793551 | epot = -12.0804520929896 | etot = -8.53011312423162 +727000 ekin = 2.37683377543408 | erot = 1.17363131590977 | epot = -12.0805782153631 | etot = -8.53011312401923 +728000 ekin = 2.35838505905363 | erot = 1.17045679634039 | epot = -12.0589549790964 | etot = -8.53011312370242 +729000 ekin = 2.3261061343185 | erot = 1.16404528412633 | epot = -12.0202645417651 | etot = -8.53011312332028 +730000 ekin = 2.28270056427543 | erot = 1.15738479164455 | epot = -11.9701984788421 | etot = -8.53011312292208 +731000 ekin = 2.23120367718931 | erot = 1.15355872123357 | epot = -11.9148755209223 | etot = -8.53011312249944 +732000 ekin = 2.17470227949417 | erot = 1.15522777871211 | epot = -11.8600431804118 | etot = -8.53011312220553 +733000 ekin = 2.11571523134037 | erot = 1.16431239937572 | epot = -11.8101407526813 | etot = -8.53011312196517 +734000 ekin = 2.05656428236166 | erot = 1.18217764585344 | epot = -11.7688550500047 | etot = -8.53011312178957 +735000 ekin = 1.99938712968247 | erot = 1.20940907181726 | epot = -11.7389093231742 | etot = -8.53011312167449 +736000 ekin = 1.94615450234839 | erot = 1.24582378057203 | epot = -11.7220914045337 | etot = -8.53011312161325 +737000 ekin = 1.89868408609312 | erot = 1.2905472824522 | epot = -11.7193444901454 | etot = -8.53011312160005 +738000 ekin = 1.8586330040137 | erot = 1.3421107223096 | epot = -11.7308568479547 | etot = -8.53011312163138 +739000 ekin = 1.82745784098469 | erot = 1.39854613747351 | epot = -11.7561171001662 | etot = -8.53011312170797 +740000 ekin = 1.80633906931732 | erot = 1.45733644211442 | epot = -11.7937886333266 | etot = -8.53011312189481 +741000 ekin = 1.79607780004651 | erot = 1.51536575546308 | epot = -11.8415566775877 | etot = -8.53011312207814 +742000 ekin = 1.79696493223211 | erot = 1.56951628226472 | epot = -11.8965943368768 | etot = -8.53011312237996 +743000 ekin = 1.80846594325561 | erot = 1.6163304464024 | epot = -11.9549095123419 | etot = -8.53011312268386 +744000 ekin = 1.82931777589884 | erot = 1.65249323454789 | epot = -12.0119241334618 | etot = -8.53011312301508 +745000 ekin = 1.85761408802979 | erot = 1.67511504714017 | epot = -12.0628422585089 | etot = -8.53011312333896 +746000 ekin = 1.89090050882387 | erot = 1.68206656301284 | epot = -12.1030801954477 | etot = -8.530113123611 +747000 ekin = 1.92640401789238 | erot = 1.67240004233478 | epot = -12.1289171840141 | etot = -8.53011312378691 +748000 ekin = 1.96133145904701 | erot = 1.64668719346329 | epot = -12.1381317763454 | etot = -8.5301131238351 +749000 ekin = 1.9931847828739 | erot = 1.60714989956533 | epot = -12.1304478061854 | etot = -8.53011312374616 +750000 ekin = 2.0200355789032 | erot = 1.55750382538372 | epot = -12.107652527823 | etot = -8.53011312353607 +751000 ekin = 2.04071538033916 | erot = 1.50252212963145 | epot = -12.0733506332106 | etot = -8.53011312324001 +752000 ekin = 2.05490285137441 | erot = 1.4474147433058 | epot = -12.0324307175831 | etot = -8.53011312290288 +753000 ekin = 2.06311311777681 | erot = 1.39717761208881 | epot = -11.9904038524287 | etot = -8.53011312256307 +754000 ekin = 2.06660147050372 | erot = 1.35603065032696 | epot = -11.9527452431002 | etot = -8.5301131222695 +755000 ekin = 2.06719659825846 | erot = 1.32693138051867 | epot = -11.9242411008192 | etot = -8.53011312204203 +756000 ekin = 2.0671036998156 | erot = 1.3113988140042 | epot = -11.9086156357185 | etot = -8.53011312189868 +757000 ekin = 2.06866724415208 | erot = 1.3094625281623 | epot = -11.9082428938087 | etot = -8.53011312149428 +758000 ekin = 2.07499396292543 | erot = 1.32035089931502 | epot = -11.925457983815 | etot = -8.5301131215746 +759000 ekin = 2.08841045515532 | erot = 1.34191093708327 | epot = -11.96043451401 | etot = -8.53011312177144 +760000 ekin = 2.10963645109489 | erot = 1.37032699691538 | epot = -12.0100765700779 | etot = -8.53011312206764 +761000 ekin = 2.13857799102783 | erot = 1.40109303382923 | epot = -12.0697841472857 | etot = -8.53011312242866 +762000 ekin = 2.17432662718611 | erot = 1.42956057102255 | epot = -12.1340003210162 | etot = -8.53011312280759 +763000 ekin = 2.2153033445177 | erot = 1.45159579145362 | epot = -12.1970122591095 | etot = -8.53011312313819 +764000 ekin = 2.25988007753059 | erot = 1.46444731772141 | epot = -12.2544405178094 | etot = -8.53011312255735 +765000 ekin = 2.30943589560724 | erot = 1.46853530580971 | epot = -12.3080843239992 | etot = -8.5301131225823 +766000 ekin = 2.36332281187347 | erot = 1.46534946813803 | epot = -12.3587854024957 | etot = -8.53011312248424 +767000 ekin = 2.42035196934608 | erot = 1.45783003509466 | epot = -12.4082951267389 | etot = -8.53011312229817 +768000 ekin = 2.47581566548054 | erot = 1.44854904096221 | epot = -12.4544778288911 | etot = -8.5301131224483 +769000 ekin = 2.5236329914572 | erot = 1.44004118153085 | epot = -12.4937872952374 | etot = -8.53011312224932 +770000 ekin = 2.56270533135524 | erot = 1.43704014071487 | epot = -12.5298585941748 | etot = -8.5301131221047 +771000 ekin = 2.59209730116264 | erot = 1.44343459837348 | epot = -12.5656450216346 | etot = -8.53011312209843 +772000 ekin = 2.61072906203368 | erot = 1.46130008818214 | epot = -12.6021422725227 | etot = -8.53011312230689 +773000 ekin = 2.61709469190311 | erot = 1.49008956149496 | epot = -12.6372973761744 | etot = -8.53011312277635 +774000 ekin = 2.6090964566865 | erot = 1.5261853113214 | epot = -12.6653948914977 | etot = -8.53011312348982 +775000 ekin = 2.58418075699894 | erot = 1.56310881844526 | epot = -12.6774026997542 | etot = -8.53011312430998 +776000 ekin = 2.54009174823719 | erot = 1.59267184116488 | epot = -12.6628767144435 | etot = -8.53011312504144 +777000 ekin = 2.47580451030859 | erot = 1.60710708459036 | epot = -12.6130247202843 | etot = -8.53011312538531 +778000 ekin = 2.39287500139183 | erot = 1.60165568863609 | epot = -12.5246438151509 | etot = -8.53011312512302 +779000 ekin = 2.29635110870132 | erot = 1.57655114307824 | epot = -12.4030153760378 | etot = -8.53011312425821 +780000 ekin = 2.19432865476922 | erot = 1.53718068405292 | epot = -12.2616224618999 | etot = -8.5301131230778 +781000 ekin = 2.09599445127249 | erot = 1.49202506838098 | epot = -12.1181326417003 | etot = -8.53011312204685 +782000 ekin = 2.01067959044775 | erot = 1.44954049914492 | epot = -11.9903332112136 | etot = -8.53011312162094 +783000 ekin = 1.94134953218635 | erot = 1.4142221223979 | epot = -11.8856847763454 | etot = -8.53011312176118 +784000 ekin = 1.88557673990069 | erot = 1.38612068275655 | epot = -11.8018105449661 | etot = -8.53011312230882 +785000 ekin = 1.8382125158826 | erot = 1.36190678416234 | epot = -11.7302324230318 | etot = -8.53011312298688 +786000 ekin = 1.79361791903349 | erot = 1.33665294680265 | epot = -11.6603839893739 | etot = -8.53011312353779 +787000 ekin = 1.74765651997725 | erot = 1.30572681397029 | epot = -11.5834964577365 | etot = -8.53011312378899 +788000 ekin = 1.69893980453935 | erot = 1.26627175391768 | epot = -11.4953246821149 | etot = -8.53011312365785 +789000 ekin = 1.64926102871369 | erot = 1.21811104686223 | epot = -11.3974851988071 | etot = -8.53011312323117 +790000 ekin = 1.60278391128869 | erot = 1.16409864378586 | epot = -11.2969956774873 | etot = -8.53011312241278 +791000 ekin = 1.56615980927194 | erot = 1.10959117745814 | epot = -11.2058641081802 | etot = -8.53011312145014 +792000 ekin = 1.54703734324897 | erot = 1.06142547772204 | epot = -11.1385759415279 | etot = -8.53011312055688 +793000 ekin = 1.55198521112706 | erot = 1.02650367069295 | epot = -11.1086020017646 | etot = -8.53011311994463 +794000 ekin = 1.58477896414495 | erot = 1.01030347984837 | epot = -11.1251955637503 | etot = -8.53011311975694 +795000 ekin = 1.64530503793607 | erot = 1.0157995055352 | epot = -11.1912176634937 | etot = -8.5301131200224 +796000 ekin = 1.72945610306449 | erot = 1.04308507626302 | epot = -11.3026542999848 | etot = -8.5301131206573 +797000 ekin = 1.83001099514718 | erot = 1.08968689108651 | epot = -11.4498110077441 | etot = -8.53011312151045 +798000 ekin = 1.93812374531269 | erot = 1.15131252104657 | epot = -11.6195493887796 | etot = -8.53011312242032 +799000 ekin = 2.04497054169321 | erot = 1.22278827268487 | epot = -11.7978719376079 | etot = -8.53011312322978 +800000 ekin = 2.14336798474912 | erot = 1.29926771175094 | epot = -11.9727488204676 | etot = -8.53011312396754 +801000 ekin = 2.22727301807807 | erot = 1.3753304782639 | epot = -12.132716620907 | etot = -8.53011312456501 +802000 ekin = 2.29233025372734 | erot = 1.44569167636572 | epot = -12.2681350550915 | etot = -8.5301131249984 +803000 ekin = 2.33601370069085 | erot = 1.50574813524509 | epot = -12.3718749611944 | etot = -8.53011312525848 +804000 ekin = 2.35746789192217 | erot = 1.55190067907921 | epot = -12.4394816963513 | etot = -8.53011312534996 +805000 ekin = 2.35725821081217 | erot = 1.58176758445585 | epot = -12.4691389205546 | etot = -8.53011312528653 +806000 ekin = 2.33708958181609 | erot = 1.59429980420554 | epot = -12.4615025111052 | etot = -8.53011312508358 +807000 ekin = 2.29933748330709 | erot = 1.58976408842292 | epot = -12.419214696614 | etot = -8.53011312488397 +808000 ekin = 2.24664197364469 | erot = 1.56989950315772 | epot = -12.3466546012196 | etot = -8.53011312441723 +809000 ekin = 2.1825349798202 | erot = 1.53842514359652 | epot = -12.251073247252 | etot = -8.5301131238353 +810000 ekin = 2.11065804207626 | erot = 1.50058136870816 | epot = -12.1413525344378 | etot = -8.53011312365334 +811000 ekin = 2.03314489473095 | erot = 1.46124027742313 | epot = -12.0244982952517 | etot = -8.53011312309758 +812000 ekin = 1.95235452668761 | erot = 1.42640454804181 | epot = -11.9088721972944 | etot = -8.53011312256503 +813000 ekin = 1.87042476526586 | erot = 1.40255580938068 | epot = -11.8030936967653 | etot = -8.53011312211877 +814000 ekin = 1.78881788399123 | erot = 1.39558114783999 | epot = -11.7145121536357 | etot = -8.53011312180448 +815000 ekin = 1.70830262134368 | erot = 1.41006409307363 | epot = -11.6484798360531 | etot = -8.53011312163576 +816000 ekin = 1.62913132400075 | erot = 1.44882680729612 | epot = -11.6080712528942 | etot = -8.53011312159728 +817000 ekin = 1.55135581922303 | erot = 1.51275412295674 | epot = -11.5942230638405 | etot = -8.5301131216607 +818000 ekin = 1.47515646825021 | erot = 1.6008108113837 | epot = -11.6060804014367 | etot = -8.5301131218028 +819000 ekin = 1.4010559904149 | erot = 1.71014259913742 | epot = -11.641311711565 | etot = -8.53011312201267 +820000 ekin = 1.32995993550542 | erot = 1.83623765525366 | epot = -11.6963107130399 | etot = -8.53011312228078 +821000 ekin = 1.26306525352047 | erot = 1.97322574609999 | epot = -11.766404122207 | etot = -8.5301131225865 +822000 ekin = 1.20173310116911 | erot = 2.11438661281973 | epot = -11.8462328368839 | etot = -8.53011312289509 +823000 ekin = 1.14740078104335 | erot = 2.25282523513454 | epot = -11.9303391393447 | etot = -8.53011312316681 +824000 ekin = 1.10154739191156 | erot = 2.38216838200903 | epot = -12.013828897289 | etot = -8.53011312336843 +825000 ekin = 1.06568617705408 | erot = 2.49713206508732 | epot = -12.0929313656228 | etot = -8.53011312348143 +826000 ekin = 1.04135225335478 | erot = 2.59387442827314 | epot = -12.1653398051303 | etot = -8.53011312350241 +827000 ekin = 1.0300690753039 | erot = 2.67011598052409 | epot = -12.2302981792697 | etot = -8.53011312344172 +828000 ekin = 1.03328978432075 | erot = 2.72505389606421 | epot = -12.2884568037043 | etot = -8.53011312331935 +829000 ekin = 1.05231294056933 | erot = 2.75912544456951 | epot = -12.3415515083008 | etot = -8.53011312316197 +830000 ekin = 1.08816877276041 | erot = 2.7736892067289 | epot = -12.3919711024882 | etot = -8.53011312299886 +831000 ekin = 1.14147021989246 | erot = 2.77068822984812 | epot = -12.4422715726009 | etot = -8.53011312286037 +832000 ekin = 1.21222920790235 | erot = 2.75233425304545 | epot = -12.4946765837238 | etot = -8.53011312277601 +833000 ekin = 1.29965444893424 | erot = 2.72082561150635 | epot = -12.5505931832145 | etot = -8.53011312277386 +834000 ekin = 1.40196412281876 | erot = 2.67809188941165 | epot = -12.610169135109 | etot = -8.53011312287861 +835000 ekin = 1.51625524420434 | erot = 2.6255598705884 | epot = -12.6719282378992 | etot = -8.53011312310646 +836000 ekin = 1.63847039446473 | erot = 2.56396340709026 | epot = -12.7325469250142 | etot = -8.53011312345919 +837000 ekin = 1.76350003260508 | erot = 2.49326751329086 | epot = -12.7868806698075 | etot = -8.53011312391161 +838000 ekin = 1.88545581841659 | erot = 2.41282706135739 | epot = -12.8283960041697 | etot = -8.53011312439575 +839000 ekin = 1.99811239252423 | erot = 2.32192717675838 | epot = -12.8501526941075 | etot = -8.53011312482491 +840000 ekin = 2.09569613381754 | erot = 2.22044440711267 | epot = -12.8462536659934 | etot = -8.53011312506321 +841000 ekin = 2.17372526458142 | erot = 2.10989077519493 | epot = -12.8137291647737 | etot = -8.53011312499732 +842000 ekin = 2.22978701489745 | erot = 1.99424893653508 | epot = -12.7541490760042 | etot = -8.53011312457168 +843000 ekin = 2.26403143579391 | erot = 1.88022583110555 | epot = -12.674370390718 | etot = -8.53011312381855 +844000 ekin = 2.27916623050959 | erot = 1.77673401952997 | epot = -12.5860133728978 | etot = -8.5301131228582 +845000 ekin = 2.27988872464566 | erot = 1.69367250750107 | epot = -12.5036743540144 | etot = -8.5301131218677 +846000 ekin = 2.27183600928308 | erot = 1.64035007883682 | epot = -12.4422992091634 | etot = -8.53011312104352 +847000 ekin = 2.26027572817844 | erot = 1.6239672341206 | epot = -12.4143560828269 | etot = -8.53011312052791 +848000 ekin = 2.24926761303696 | erot = 1.64823314902357 | epot = -12.4276138824767 | etot = -8.53011312041621 +849000 ekin = 2.2409304996373 | erot = 1.7127191869587 | epot = -12.4837628073227 | etot = -8.53011312072673 +850000 ekin = 2.23528630972878 | erot = 1.81271493779141 | epot = -12.5781143689312 | etot = -8.53011312141102 +851000 ekin = 2.23059418781143 | erot = 1.93958610382867 | epot = -12.7002934140097 | etot = -8.53011312236962 +852000 ekin = 2.22400796081198 | erot = 2.08159933081266 | epot = -12.8357204149898 | etot = -8.53011312336517 +853000 ekin = 2.21277994498023 | erot = 2.22526716129808 | epot = -12.9681602307806 | etot = -8.53011312450228 +854000 ekin = 2.19416370961739 | erot = 2.35673636874866 | epot = -13.0810132038027 | etot = -8.53011312543664 +855000 ekin = 2.16598116515109 | erot = 2.46372761528164 | epot = -13.159821906468 | etot = -8.53011312603531 +856000 ekin = 2.12753272380137 | erot = 2.53738513635797 | epot = -13.1950309863878 | etot = -8.53011312622846 +857000 ekin = 2.07957021480506 | erot = 2.5733641191515 | epot = -13.1830474599809 | etot = -8.53011312602436 +858000 ekin = 2.02398845904357 | erot = 2.57205351926334 | epot = -13.1261551038021 | etot = -8.53011312549514 +859000 ekin = 1.96347606560471 | erot = 2.538301329127 | epot = -13.0318905195264 | etot = -8.53011312479471 +860000 ekin = 1.90079123527623 | erot = 2.47952673186276 | epot = -12.9104310912327 | etot = -8.53011312409367 +861000 ekin = 1.83808336626078 | erot = 2.40350575738459 | epot = -12.771702247107 | etot = -8.53011312346161 +862000 ekin = 1.7769226964898 | erot = 2.31773605221603 | epot = -12.6247718716715 | etot = -8.53011312296563 +863000 ekin = 1.71824491583962 | erot = 2.22850238053643 | epot = -12.4768604189972 | etot = -8.53011312262119 +864000 ekin = 1.66247784195644 | erot = 2.14047748401912 | epot = -12.3330684483814 | etot = -8.53011312240586 +865000 ekin = 1.60977147001189 | erot = 2.05677487411754 | epot = -12.1966594664085 | etot = -8.53011312227909 +866000 ekin = 1.5602354279003 | erot = 1.97927297432111 | epot = -12.0696215244206 | etot = -8.53011312219923 +867000 ekin = 1.5141162515596 | erot = 1.90904243445895 | epot = -11.95327180815 | etot = -8.53011312213141 +868000 ekin = 1.47188909913906 | erot = 1.84677021416781 | epot = -11.8487724353568 | etot = -8.53011312204993 +869000 ekin = 1.43450342551766 | erot = 1.79302433223088 | epot = -11.7576408796875 | etot = -8.53011312193895 +870000 ekin = 1.40309125560257 | erot = 1.74850970124891 | epot = -11.6817140786662 | etot = -8.53011312181474 +871000 ekin = 1.37958721284379 | erot = 1.71440263903883 | epot = -11.6241029734475 | etot = -8.53011312156489 +872000 ekin = 1.36659086815741 | erot = 1.69146102325433 | epot = -11.5881650131034 | etot = -8.53011312169162 +873000 ekin = 1.36373253533302 | erot = 1.68047336436782 | epot = -11.5743190213543 | etot = -8.53011312165341 +874000 ekin = 1.37056306917168 | erot = 1.68272728098881 | epot = -11.5834034718139 | etot = -8.53011312165341 +875000 ekin = 1.3864192230475 | erot = 1.69919412002808 | epot = -11.6157264647898 | etot = -8.53011312171422 +876000 ekin = 1.41041928725535 | erot = 1.73002723125778 | epot = -11.6705596403935 | etot = -8.53011312188036 +877000 ekin = 1.44135762457885 | erot = 1.77412255949985 | epot = -11.7455933061831 | etot = -8.53011312210442 +878000 ekin = 1.47769632418173 | erot = 1.82989689230891 | epot = -11.8377063388571 | etot = -8.53011312236644 +879000 ekin = 1.51786971939981 | erot = 1.89513519880948 | epot = -11.9431180408527 | etot = -8.53011312264339 +880000 ekin = 1.56043024313837 | erot = 1.96714021039869 | epot = -12.0576835764586 | etot = -8.53011312292149 +881000 ekin = 1.60413749600546 | erot = 2.04284304208084 | epot = -12.1770936612861 | etot = -8.53011312319976 +882000 ekin = 1.64798530769034 | erot = 2.11880523098331 | epot = -12.2969036621876 | etot = -8.53011312351396 +883000 ekin = 1.69122698488457 | erot = 2.19098801160399 | epot = -12.4123281203044 | etot = -8.53011312381588 +884000 ekin = 1.73324713426401 | erot = 2.25513555685009 | epot = -12.518495815234 | etot = -8.5301131241199 +885000 ekin = 1.77353313459879 | erot = 2.30696174268605 | epot = -12.6106080016839 | etot = -8.53011312439907 +886000 ekin = 1.81168812334986 | erot = 2.34253084485012 | epot = -12.6843320928115 | etot = -8.53011312461151 +887000 ekin = 1.84747843477679 | erot = 2.35884841151242 | epot = -12.7364399709989 | etot = -8.53011312470974 +888000 ekin = 1.8809005510878 | erot = 2.35429714156542 | epot = -12.765310817859 | etot = -8.53011312520577 +889000 ekin = 1.91199067528862 | erot = 2.32652877039544 | epot = -12.768632570677 | etot = -8.53011312499295 +890000 ekin = 1.94125303800117 | erot = 2.27732909895155 | epot = -12.748695261539 | etot = -8.53011312458633 +891000 ekin = 1.96982663207205 | erot = 2.21178980997174 | epot = -12.7117295661083 | etot = -8.53011312406448 +892000 ekin = 1.99917310247387 | erot = 2.13642241819792 | epot = -12.6657086442081 | etot = -8.53011312353632 +893000 ekin = 2.03065310417621 | erot = 2.05798315745513 | epot = -12.6187493847446 | etot = -8.53011312311324 +894000 ekin = 2.06504907974643 | erot = 1.98231723802894 | epot = -12.5774794406568 | etot = -8.53011312288139 +895000 ekin = 2.1021701839369 | erot = 1.91347939811021 | epot = -12.5457627049308 | etot = -8.53011312288371 +896000 ekin = 2.14066929405318 | erot = 1.85328312216171 | epot = -12.5240655391746 | etot = -8.53011312295969 +897000 ekin = 2.178881820565 | erot = 1.80140384588356 | epot = -12.5103987897421 | etot = -8.53011312329356 +898000 ekin = 2.21472564822659 | erot = 1.75594910479886 | epot = -12.5007878767186 | etot = -8.53011312369316 +899000 ekin = 2.24569847682448 | erot = 1.71401610886598 | epot = -12.4898277097489 | etot = -8.53011312405846 +900000 ekin = 2.26993925536076 | erot = 1.67248576848322 | epot = -12.4725381481436 | etot = -8.53011312429966 +901000 ekin = 2.28606210285319 | erot = 1.62859738727852 | epot = -12.4447726152915 | etot = -8.53011312515978 +902000 ekin = 2.29042230831636 | erot = 1.5793253202287 | epot = -12.3998607538073 | etot = -8.53011312526226 +903000 ekin = 2.28273813410943 | erot = 1.52313711845165 | epot = -12.3359883777638 | etot = -8.53011312520276 +904000 ekin = 2.26413659223501 | erot = 1.45995102717232 | epot = -12.2542007444324 | etot = -8.53011312502506 +905000 ekin = 2.23616199953194 | erot = 1.3908814816503 | epot = -12.1571566059684 | etot = -8.53011312478611 +906000 ekin = 2.20025203977182 | erot = 1.31795883319974 | epot = -12.0483239975002 | etot = -8.53011312452868 +907000 ekin = 2.15741247689603 | erot = 1.2438599330396 | epot = -11.9313855341998 | etot = -8.53011312426417 +908000 ekin = 2.10821372462424 | erot = 1.1717580431236 | epot = -11.8100848916697 | etot = -8.53011312392188 +909000 ekin = 2.0533959765881 | erot = 1.1052361371856 | epot = -11.6887452373732 | etot = -8.53011312359954 +910000 ekin = 1.9943738863817 | erot = 1.04840591874189 | epot = -11.5728929279094 | etot = -8.53011312278585 +911000 ekin = 1.93472408693351 | erot = 1.00596121880683 | epot = -11.4707984281725 | etot = -8.5301131224322 +912000 ekin = 1.87571848813277 | erot = 0.981792282316895 | epot = -11.3876238925624 | etot = -8.53011312211272 +913000 ekin = 1.81824273788001 | erot = 0.979441553334138 | epot = -11.3277974130229 | etot = -8.53011312180879 +914000 ekin = 1.76344481711691 | erot = 1.00191943330251 | epot = -11.2954773719654 | etot = -8.53011312154602 +915000 ekin = 1.7126576881857 | erot = 1.05137542112642 | epot = -11.2941462307085 | etot = -8.53011312139635 +916000 ekin = 1.66711519083649 | erot = 1.12858220203734 | epot = -11.3258105142236 | etot = -8.53011312134976 +917000 ekin = 1.62763655706369 | erot = 1.23302216364502 | epot = -11.3907718421526 | etot = -8.53011312144387 +918000 ekin = 1.59455865390118 | erot = 1.36258552106968 | epot = -11.4872572966706 | etot = -8.53011312169973 +919000 ekin = 1.56762589341053 | erot = 1.51336619450293 | epot = -11.6111052100433 | etot = -8.53011312212986 +920000 ekin = 1.5459315744459 | erot = 1.67955640230889 | epot = -11.7556010994845 | etot = -8.5301131227297 +921000 ekin = 1.52794851746671 | erot = 1.85350715088319 | epot = -11.9115687918171 | etot = -8.53011312346721 +922000 ekin = 1.51169520995972 | erot = 2.02606206722181 | epot = -12.067870401454 | etot = -8.5301131242725 +923000 ekin = 1.4950738423225 | erot = 2.18724898577061 | epot = -12.2124359531328 | etot = -8.53011312503965 +924000 ekin = 1.47635971360147 | erot = 2.3273137721574 | epot = -12.3337866114077 | etot = -8.53011312564884 +925000 ekin = 1.45471560014799 | erot = 2.43791688064627 | epot = -12.4227456067991 | etot = -8.53011312600481 +926000 ekin = 1.43051136688473 | erot = 2.51317740630618 | epot = -12.473801899265 | etot = -8.5301131260741 +927000 ekin = 1.40525402734709 | erot = 2.5502684120006 | epot = -12.4856355652394 | etot = -8.53011312589176 +928000 ekin = 1.38111941156276 | erot = 2.54946754684865 | epot = -12.4607000839444 | etot = -8.53011312553295 +929000 ekin = 1.3599258527227 | erot = 2.51283593008147 | epot = -12.4028749085046 | etot = -8.53011312570039 +930000 ekin = 1.34158304398879 | erot = 2.44241099548171 | epot = -12.3141071645525 | etot = -8.53011312508201 +931000 ekin = 1.32656952525849 | erot = 2.34647203270355 | epot = -12.2031546823254 | etot = -8.53011312436339 +932000 ekin = 1.31543664435648 | erot = 2.23535488464011 | epot = -12.0809046526125 | etot = -8.53011312361596 +933000 ekin = 1.30881286163193 | erot = 2.11983848401906 | epot = -11.95876446856 | etot = -8.53011312290906 +934000 ekin = 1.30745813481004 | erot = 2.01001812957095 | epot = -11.847589386687 | etot = -8.53011312230597 +935000 ekin = 1.31220098075813 | erot = 1.9144462159354 | epot = -11.7567603185262 | etot = -8.53011312183264 +936000 ekin = 1.32391210171741 | erot = 1.83958727483052 | epot = -11.6936124980695 | etot = -8.53011312152155 +937000 ekin = 1.34332477770944 | erot = 1.78957436751403 | epot = -11.6630122666068 | etot = -8.53011312138337 +938000 ekin = 1.37084792782475 | erot = 1.76617827878338 | epot = -11.6671393280291 | etot = -8.53011312142099 +939000 ekin = 1.40642931156935 | erot = 1.76890798114243 | epot = -11.7054504143274 | etot = -8.53011312161567 +940000 ekin = 1.44952186396214 | erot = 1.79522267831962 | epot = -11.7748576642577 | etot = -8.53011312197589 +941000 ekin = 1.49902948237103 | erot = 1.84063576443025 | epot = -11.8697783692815 | etot = -8.53011312248019 +942000 ekin = 1.55333690858857 | erot = 1.89898447953926 | epot = -11.9824345112207 | etot = -8.53011312309283 +943000 ekin = 1.61046155751663 | erot = 1.96285592643144 | epot = -12.1034306077032 | etot = -8.53011312375517 +944000 ekin = 1.66830779522798 | erot = 2.02424654682829 | epot = -12.2226674664441 | etot = -8.53011312438782 +945000 ekin = 1.72497649037036 | erot = 2.07544351226215 | epot = -12.3305331275389 | etot = -8.53011312490634 +946000 ekin = 1.77904739723341 | erot = 2.10999554440733 | epot = -12.4191560668842 | etot = -8.53011312524345 +947000 ekin = 1.82974878179447 | erot = 2.1235525324349 | epot = -12.4834144395953 | etot = -8.53011312536594 +948000 ekin = 1.87696379691168 | erot = 2.11435368830262 | epot = -12.5214306113984 | etot = -8.53011312618414 +949000 ekin = 1.91868968736917 | erot = 2.08113041335485 | epot = -12.5299332268206 | etot = -8.5301131260966 +950000 ekin = 1.9525004135901 | erot = 2.02444704715869 | epot = -12.5070605866164 | etot = -8.5301131258676 +951000 ekin = 1.97786377860527 | erot = 1.94836556912359 | epot = -12.4563424732691 | etot = -8.53011312554024 +952000 ekin = 1.9944032290504 | erot = 1.85836147892453 | epot = -12.3828778331274 | etot = -8.53011312515246 +953000 ekin = 2.00183985525881 | erot = 1.76077654422277 | epot = -12.2927295242209 | etot = -8.53011312473928 +954000 ekin = 1.99994520547877 | erot = 1.66230521855966 | epot = -12.1923635483737 | etot = -8.53011312433531 +955000 ekin = 1.98848781981187 | erot = 1.56949886940344 | epot = -12.0880998131888 | etot = -8.53011312397347 +956000 ekin = 1.96719248394502 | erot = 1.48830066036356 | epot = -11.9856062679853 | etot = -8.53011312367672 +957000 ekin = 1.93576585488627 | erot = 1.42368152914648 | epot = -11.8895605074794 | etot = -8.53011312344665 +958000 ekin = 1.89410745234003 | erot = 1.37950780385348 | epot = -11.8037283792177 | etot = -8.53011312302418 +959000 ekin = 1.84388200430519 | erot = 1.35926323940579 | epot = -11.7332583666525 | etot = -8.53011312294155 +960000 ekin = 1.78600307796804 | erot = 1.36453982266578 | epot = -11.6806560234787 | etot = -8.5301131228449 +961000 ekin = 1.72147601474392 | erot = 1.39572572980377 | epot = -11.6473148672821 | etot = -8.53011312273439 +962000 ekin = 1.65221748522298 | erot = 1.4524380059047 | epot = -11.634768613771 | etot = -8.53011312264331 +963000 ekin = 1.58085937428924 | erot = 1.53327574296057 | epot = -11.6442482398661 | etot = -8.5301131226163 +964000 ekin = 1.51040322860342 | erot = 1.63556392925408 | epot = -11.6760802805373 | etot = -8.53011312267978 +965000 ekin = 1.44386585375724 | erot = 1.75533146867227 | epot = -11.7293104452584 | etot = -8.53011312282892 +966000 ekin = 1.38401833471973 | erot = 1.88762696925973 | epot = -11.8017584270141 | etot = -8.53011312303459 +967000 ekin = 1.33323855953349 | erot = 2.02706397428321 | epot = -11.8904156570798 | etot = -8.53011312326314 +968000 ekin = 1.29343485248817 | erot = 2.16835538295901 | epot = -11.9919033589444 | etot = -8.5301131234972 +969000 ekin = 1.26598521106734 | erot = 2.30662029880419 | epot = -12.1027186336141 | etot = -8.53011312374257 +970000 ekin = 1.25166332225621 | erot = 2.43738938129169 | epot = -12.2191658275689 | etot = -8.53011312402102 +971000 ekin = 1.25055917700305 | erot = 2.55639826953469 | epot = -12.3370705708916 | etot = -8.53011312435386 +972000 ekin = 1.26202503907091 | erot = 2.65935818610938 | epot = -12.4514963499266 | etot = -8.53011312474633 +973000 ekin = 1.28468152304165 | erot = 2.7419011912667 | epot = -12.5566958394848 | etot = -8.53011312517645 +974000 ekin = 1.31650940090302 | erot = 2.79983470555576 | epot = -12.64645723205 | etot = -8.5301131255912 +975000 ekin = 1.35503678006273 | erot = 2.82973569321423 | epot = -12.7148855991916 | etot = -8.53011312591465 +976000 ekin = 1.39761106498719 | erot = 2.82978989838473 | epot = -12.757514089437 | etot = -8.53011312606513 +977000 ekin = 1.44171682389421 | erot = 2.80065378127379 | epot = -12.7724837311485 | etot = -8.53011312598046 +978000 ekin = 1.48527676990002 | erot = 2.74603610444877 | epot = -12.7614259999919 | etot = -8.53011312564306 +979000 ekin = 1.52686311961727 | erot = 2.67272089285715 | epot = -12.7296971376689 | etot = -8.53011312519452 +980000 ekin = 1.56541539899103 | erot = 2.58979180874379 | epot = -12.6853203322416 | etot = -8.53011312450682 +981000 ekin = 1.60047076755278 | erot = 2.50776375788484 | epot = -12.6383476492396 | etot = -8.53011312380203 +982000 ekin = 1.63230110544612 | erot = 2.4371358709238 | epot = -12.5995500991041 | etot = -8.53011312273413 +983000 ekin = 1.66203103419979 | erot = 2.38850313754454 | epot = -12.5806472942433 | etot = -8.53011312249895 +984000 ekin = 1.68995499845883 | erot = 2.36799213713314 | epot = -12.5880602580152 | etot = -8.53011312242327 +985000 ekin = 1.71562347305687 | erot = 2.37731939437886 | epot = -12.6230559899602 | etot = -8.5301131225245 +986000 ekin = 1.73850018165221 | erot = 2.41550202449183 | epot = -12.6841153289477 | etot = -8.53011312280364 +987000 ekin = 1.75791457125372 | erot = 2.47889412323631 | epot = -12.7669218177375 | etot = -8.53011312324744 +988000 ekin = 1.77306329674351 | erot = 2.56140924190709 | epot = -12.8645856624799 | etot = -8.53011312382927 +989000 ekin = 1.78306912448162 | erot = 2.65491288897562 | epot = -12.9680951379619 | etot = -8.53011312450465 +990000 ekin = 1.78711020292118 | erot = 2.74980403799705 | epot = -13.0670273661277 | etot = -8.53011312520947 +991000 ekin = 1.78462774609367 | erot = 2.83581968224401 | epot = -13.1505605541974 | etot = -8.53011312585969 +992000 ekin = 1.77558737009051 | erot = 2.9030532797661 | epot = -13.2087537762222 | etot = -8.53011312636561 +993000 ekin = 1.76071115996797 | erot = 2.94306881053661 | epot = -13.2338930971609 | etot = -8.53011312665633 +994000 ekin = 1.74155803531838 | erot = 2.94987789379559 | epot = -13.2215490558191 | etot = -8.53011312670518 +995000 ekin = 1.7203663536266 | erot = 2.92053034159358 | epot = -13.171009821755 | etot = -8.53011312653484 +996000 ekin = 1.69928711841057 | erot = 2.85461248857379 | epot = -13.0840127336349 | etot = -8.53011312665052 +997000 ekin = 1.67961730933121 | erot = 2.75367224451106 | epot = -12.963402680013 | etot = -8.53011312617073 +998000 ekin = 1.66320821768275 | erot = 2.62336921200245 | epot = -12.8166905552899 | etot = -8.53011312560465 +999000 ekin = 1.65140969902045 | erot = 2.47137959793784 | epot = -12.652902421993 | etot = -8.5301131250347 +1000000 ekin = 1.64474900328077 | erot = 2.30633529340389 | epot = -12.481197421207 | etot = -8.53011312452231 + 1000000 0.12183326 -1.2831408 0.035021017 -1.0836448 3.258552e-05 64000 +Loop time of 11.8041 on 1 procs for 1000000 steps with 10 atoms + +Performance: 73194.863 tau/day, 84716.277 timesteps/s, 847.163 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.445 | 9.445 | 9.445 | 0.0 | 80.01 +Bond | 0.46517 | 0.46517 | 0.46517 | 0.0 | 3.94 +Neigh | 0.006341 | 0.006341 | 0.006341 | 0.0 | 0.05 +Comm | 0.2823 | 0.2823 | 0.2823 | 0.0 | 2.39 +Output | 0.12112 | 0.12112 | 0.12112 | 0.0 | 1.03 +Modify | 1.1786 | 1.1786 | 1.1786 | 0.0 | 9.98 +Other | | 0.3055 | | | 2.59 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..17a927bae2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1120 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.lj with DATE: 2024-04-21 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (stk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (hbond) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (xstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (coaxstk) file oxdna2.lj with DATE: 2024-04-21 +Reading oxdna potential (dh) file oxdna2.lj with DATE: 2024-04-21 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 1.10853632272819 | erot = 2.81573649976629 | epot = -12.4543859162177 | etot = -8.5301130937232 +Per MPI rank memory allocation (min/avg/max) = 7.451 | 7.452 | 7.453 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.082113802 -1.3525648 0.10712616 -1.134585 -6.3346859e-05 64000 +1000 ekin = 1.07575988625876 | erot = 2.91276427031684 | epot = -12.5186372505574 | etot = -8.53011309398184 +2000 ekin = 1.05292961692331 | erot = 3.00631080619826 | epot = -12.5893535174382 | etot = -8.53011309431666 +3000 ekin = 1.0404793567822 | erot = 3.09099198685795 | epot = -12.6615844383057 | etot = -8.53011309466551 +4000 ekin = 1.03797149598187 | erot = 3.16182957406827 | epot = -12.7299141650203 | etot = -8.53011309497019 +5000 ekin = 1.04436175992636 | erot = 3.21484050133171 | epot = -12.7893153564538 | etot = -8.53011309519572 +6000 ekin = 1.05826196166896 | erot = 3.24734130245545 | epot = -12.8357163594552 | etot = -8.53011309533081 +7000 ekin = 1.07813397987524 | erot = 3.25800057687381 | epot = -12.8662476521274 | etot = -8.53011309537834 +8000 ekin = 1.10242233608897 | erot = 3.24677351912865 | epot = -12.8793089505568 | etot = -8.53011309533922 +9000 ekin = 1.12966192883192 | erot = 3.21481512313357 | epot = -12.8745901471787 | etot = -8.53011309521326 +10000 ekin = 1.15857365226601 | erot = 3.16442800302929 | epot = -12.8531147503058 | etot = -8.53011309501054 +11000 ekin = 1.18812580536513 | erot = 3.09887248462026 | epot = -12.8171113847419 | etot = -8.53011309475649 +12000 ekin = 1.21753508254985 | erot = 3.02200194393141 | epot = -12.7696501209729 | etot = -8.53011309449164 +13000 ekin = 1.24620583234319 | erot = 2.93774306031816 | epot = -12.7140619869169 | etot = -8.53011309425555 +14000 ekin = 1.27363535726507 | erot = 2.84960621277601 | epot = -12.6533546641221 | etot = -8.53011309408098 +15000 ekin = 1.29932429763731 | erot = 2.76035703495632 | epot = -12.5897944265539 | etot = -8.53011309396028 +16000 ekin = 1.32272478678513 | erot = 2.67209376312961 | epot = -12.5249316438079 | etot = -8.53011309389312 +17000 ekin = 1.34324184048093 | erot = 2.58606256429299 | epot = -12.4594174987188 | etot = -8.53011309394488 +18000 ekin = 1.36028413036245 | erot = 2.5024472582327 | epot = -12.3928444826192 | etot = -8.53011309402405 +19000 ekin = 1.3733572823133 | erot = 2.42064483701924 | epot = -12.32411521343 | etot = -8.53011309409746 +20000 ekin = 1.38218242867039 | erot = 2.34004763399698 | epot = -12.2523431568013 | etot = -8.53011309413396 +21000 ekin = 1.38682228720772 | erot = 2.26037911407471 | epot = -12.177314495392 | etot = -8.53011309410961 +22000 ekin = 1.38779551760391 | erot = 2.18193012018468 | epot = -12.0998387317995 | etot = -8.53011309401088 +23000 ekin = 1.38615925697238 | erot = 2.10566093427181 | epot = -12.021933285081 | etot = -8.53011309383678 +24000 ekin = 1.38353970337944 | erot = 2.03315888827121 | epot = -11.9468116852497 | etot = -8.530113093599 +25000 ekin = 1.38209065002968 | erot = 1.96646602495015 | epot = -11.8786697683023 | etot = -8.53011309332244 +26000 ekin = 1.38436080324078 | erot = 1.90779815728283 | epot = -11.8222720535675 | etot = -8.53011309304391 +27000 ekin = 1.39305591970655 | erot = 1.8591880530227 | epot = -11.7823570655396 | etot = -8.53011309281036 +28000 ekin = 1.41069326836982 | erot = 1.82208843481197 | epot = -11.7628947958564 | etot = -8.53011309267462 +29000 ekin = 1.43917287732197 | erot = 1.79698086203717 | epot = -11.7662668320475 | etot = -8.53011309268833 +30000 ekin = 1.47932849918231 | erot = 1.78306055931677 | epot = -11.7925021513846 | etot = -8.53011309288555 +31000 ekin = 1.53057628219279 | erot = 1.77809666847726 | epot = -11.8387860439327 | etot = -8.53011309326269 +32000 ekin = 1.59082591350698 | erot = 1.77861870572293 | epot = -11.8995577129104 | etot = -8.53011309368051 +33000 ekin = 1.65668666319862 | erot = 1.78084924850019 | epot = -11.967649005945 | etot = -8.53011309424617 +34000 ekin = 1.72400978324383 | erot = 1.78052778818401 | epot = -12.0346506661702 | etot = -8.53011309474232 +35000 ekin = 1.78861238256258 | erot = 1.77409588873529 | epot = -12.0928213663776 | etot = -8.53011309507968 +36000 ekin = 1.84692171859322 | erot = 1.75957152442149 | epot = -12.1366063382344 | etot = -8.53011309521972 +37000 ekin = 1.89635505211505 | erot = 1.73677582238477 | epot = -12.1632439696809 | etot = -8.53011309518106 +38000 ekin = 1.93537564106362 | erot = 1.70707948670443 | epot = -12.1725682227887 | etot = -8.53011309502064 +39000 ekin = 1.96330319937453 | erot = 1.67283213027277 | epot = -12.1662484244534 | etot = -8.53011309480613 +40000 ekin = 1.98002136738534 | erot = 1.63672123005977 | epot = -12.1468556920403 | etot = -8.53011309459515 +41000 ekin = 1.98570586801275 | erot = 1.60124465405429 | epot = -12.117063616483 | etot = -8.53011309441591 +42000 ekin = 1.98063892667616 | erot = 1.56840871961068 | epot = -12.0791607405716 | etot = -8.53011309428474 +43000 ekin = 1.9651238118878 | erot = 1.53942032547724 | epot = -12.0346572315589 | etot = -8.53011309419391 +44000 ekin = 1.93948381096139 | erot = 1.51506739642153 | epot = -11.9846643015137 | etot = -8.53011309413079 +45000 ekin = 1.90411789628647 | erot = 1.49583019895569 | epot = -11.9300611893209 | etot = -8.53011309407871 +46000 ekin = 1.85959054249419 | erot = 1.48193663738999 | epot = -11.8716402739047 | etot = -8.53011309402051 +47000 ekin = 1.80673127931988 | erot = 1.47351008731121 | epot = -11.8103544605731 | etot = -8.53011309394205 +48000 ekin = 1.74672194665358 | erot = 1.47069179369341 | epot = -11.7475268341804 | etot = -8.53011309383339 +49000 ekin = 1.6811537904323 | erot = 1.47372603796079 | epot = -11.6849929220836 | etot = -8.53011309369055 +50000 ekin = 1.61204360764145 | erot = 1.48300481815601 | epot = -11.6251615193119 | etot = -8.5301130935144 +51000 ekin = 1.54180688827919 | erot = 1.49907572686282 | epot = -11.5709957084491 | etot = -8.53011309330705 +52000 ekin = 1.47319223880838 | erot = 1.52262764796941 | epot = -11.525932979863 | etot = -8.53011309308517 +53000 ekin = 1.40918336186051 | erot = 1.55438319093886 | epot = -11.4936796456592 | etot = -8.53011309285979 +54000 ekin = 1.35286923285696 | erot = 1.59499333649063 | epot = -11.4779756619993 | etot = -8.5301130926517 +55000 ekin = 1.30727610104069 | erot = 1.64486884964692 | epot = -11.4822580431751 | etot = -8.53011309248744 +56000 ekin = 1.27516041362746 | erot = 1.70395929448975 | epot = -11.5092328005143 | etot = -8.53011309239705 +57000 ekin = 1.25877821290744 | erot = 1.7715304526103 | epot = -11.5604217579236 | etot = -8.53011309240586 +58000 ekin = 1.25966981557414 | erot = 1.84600740239498 | epot = -11.6357903104947 | etot = -8.53011309252561 +59000 ekin = 1.27850991703415 | erot = 1.92494493442919 | epot = -11.733567944215 | etot = -8.53011309275162 +60000 ekin = 1.31505846517362 | erot = 2.00506933713728 | epot = -11.8502408954026 | etot = -8.53011309309171 +61000 ekin = 1.36820967857689 | erot = 2.08251311350642 | epot = -11.9808358855455 | etot = -8.53011309346224 +62000 ekin = 1.43610935375694 | erot = 2.15340897405292 | epot = -12.1196314216667 | etot = -8.53011309385685 +63000 ekin = 1.51630533152243 | erot = 2.21410084325619 | epot = -12.2605192690213 | etot = -8.5301130942427 +64000 ekin = 1.60588594281046 | erot = 2.26150680600709 | epot = -12.3975058434117 | etot = -8.53011309459412 +65000 ekin = 1.70157559823958 | erot = 2.2934317361934 | epot = -12.5251204293295 | etot = -8.53011309489655 +66000 ekin = 1.79977612979936 | erot = 2.30875943510443 | epot = -12.638648660053 | etot = -8.53011309514926 +67000 ekin = 1.8965689647425 | erot = 2.30747600160478 | epot = -12.7341580617101 | etot = -8.53011309536285 +68000 ekin = 1.98772340358679 | erot = 2.29052837543634 | epot = -12.8083648745723 | etot = -8.53011309554919 +69000 ekin = 2.06877558194337 | erot = 2.25958722526862 | epot = -12.8584759029223 | etot = -8.53011309571028 +70000 ekin = 2.13523440531587 | erot = 2.21681911735311 | epot = -12.8821666185006 | etot = -8.5301130958316 +71000 ekin = 2.18292944014475 | erot = 2.16475080910326 | epot = -12.8777933451315 | etot = -8.53011309588345 +72000 ekin = 2.20845503567797 | erot = 2.10623867450861 | epot = -12.8448068060203 | etot = -8.53011309583374 +73000 ekin = 2.20961374982451 | erot = 2.04448327477891 | epot = -12.7842101202317 | etot = -8.53011309562828 +74000 ekin = 2.18583088959651 | erot = 1.98307376954826 | epot = -12.6990177544744 | etot = -8.53011309532966 +75000 ekin = 2.13819357127726 | erot = 1.92577296068293 | epot = -12.5940796268925 | etot = -8.5301130949323 +76000 ekin = 2.06931387379133 | erot = 1.87621391736399 | epot = -12.4756408856268 | etot = -8.53011309447153 +77000 ekin = 1.98314599352095 | erot = 1.83766509006174 | epot = -12.3509241775701 | etot = -8.53011309398736 +78000 ekin = 1.8846400354909 | erot = 1.81276644965543 | epot = -12.227519578665 | etot = -8.53011309351871 +79000 ekin = 1.77934330540936 | erot = 1.80331865972891 | epot = -12.1127750582402 | etot = -8.53011309310191 +80000 ekin = 1.67297594037611 | erot = 1.81012474896306 | epot = -12.0132137821112 | etot = -8.530113092772 +81000 ekin = 1.57099416873038 | erot = 1.83286904429981 | epot = -11.9339763055925 | etot = -8.53011309256232 +82000 ekin = 1.47816348110911 | erot = 1.87002999046013 | epot = -11.8783065640687 | etot = -8.53011309249949 +83000 ekin = 1.39818778462314 | erot = 1.91885160298051 | epot = -11.8471524801997 | etot = -8.53011309259605 +84000 ekin = 1.33345814529582 | erot = 1.97542175599065 | epot = -11.8389929941299 | etot = -8.53011309284345 +85000 ekin = 1.28497532516104 | erot = 2.03490617744834 | epot = -11.8499945958147 | etot = -8.53011309320533 +86000 ekin = 1.25246025395615 | erot = 2.09197660059405 | epot = -11.8745499481787 | etot = -8.53011309362848 +87000 ekin = 1.23461285408046 | erot = 2.14137296784406 | epot = -11.9060989159749 | etot = -8.53011309405039 +88000 ekin = 1.22943812073966 | erot = 2.17852719424188 | epot = -11.9380784093967 | etot = -8.53011309441514 +89000 ekin = 1.23455364871389 | erot = 2.20012041252095 | epot = -11.9647871559198 | etot = -8.53011309468496 +90000 ekin = 1.2474258057653 | erot = 2.20445455177191 | epot = -11.9819934523816 | etot = -8.53011309484435 +91000 ekin = 1.26553383084727 | erot = 2.19157144961194 | epot = -11.9872183753551 | etot = -8.53011309489588 +92000 ekin = 1.28623000858128 | erot = 2.16295140457774 | epot = -11.9792945080808 | etot = -8.53011309492179 +93000 ekin = 1.30692364344404 | erot = 2.12123926047763 | epot = -11.9582759987369 | etot = -8.53011309481527 +94000 ekin = 1.32581527393291 | erot = 2.07018243043902 | epot = -11.9261107990066 | etot = -8.53011309463468 +95000 ekin = 1.34182901778851 | erot = 2.01402433128774 | epot = -11.8859664434698 | etot = -8.53011309439352 +96000 ekin = 1.35474622264815 | erot = 1.95709566330696 | epot = -11.8419549800687 | etot = -8.5301130941136 +97000 ekin = 1.3651858824784 | erot = 1.90343342927394 | epot = -11.7987324055814 | etot = -8.53011309382907 +98000 ekin = 1.37438024241784 | erot = 1.85642234303625 | epot = -11.7609156790417 | etot = -8.53011309358765 +99000 ekin = 1.38375494732497 | erot = 1.818460002256 | epot = -11.7323280430253 | etot = -8.53011309344429 +100000 ekin = 1.39439154293922 | erot = 1.7906626113338 | epot = -11.7151672477191 | etot = -8.53011309344611 +101000 ekin = 1.4065061005343 | erot = 1.77268374626491 | epot = -11.7093029404211 | etot = -8.53011309362191 +102000 ekin = 1.41909865539709 | erot = 1.76268825953967 | epot = -11.7119000089019 | etot = -8.53011309396517 +103000 ekin = 1.42990225853212 | erot = 1.75756086568118 | epot = -11.7175762186405 | etot = -8.53011309442716 +104000 ekin = 1.43568960458639 | erot = 1.75339758186005 | epot = -11.7192002813658 | etot = -8.53011309491935 +105000 ekin = 1.43290883108536 | erot = 1.74626770102834 | epot = -11.7092896274386 | etot = -8.5301130953249 +106000 ekin = 1.41854295074829 | erot = 1.73316545657385 | epot = -11.6818215028411 | etot = -8.53011309551901 +107000 ekin = 1.39103174229088 | erot = 1.71299001598399 | epot = -11.6341348536724 | etot = -8.53011309539752 +108000 ekin = 1.35105252774005 | erot = 1.68731521419128 | epot = -11.5684808368424 | etot = -8.5301130949111 +109000 ekin = 1.30192293440572 | erot = 1.6606605582455 | epot = -11.4926965867502 | etot = -8.53011309409895 +110000 ekin = 1.24955692632168 | erot = 1.64004235665893 | epot = -11.41971237546 | etot = -8.5301130924794 +111000 ekin = 1.20373683101898 | erot = 1.63405660630875 | epot = -11.3679065290106 | etot = -8.53011309168286 +112000 ekin = 1.17136800050142 | erot = 1.64951573593143 | epot = -11.3509968276171 | etot = -8.53011309118424 +113000 ekin = 1.15643737252659 | erot = 1.6900200056894 | epot = -11.3765704693513 | etot = -8.53011309113527 +114000 ekin = 1.16016664919805 | erot = 1.75506593403365 | epot = -11.4453456747902 | etot = -8.53011309155847 +115000 ekin = 1.18078581898516 | erot = 1.83995213492409 | epot = -11.5508510462435 | etot = -8.53011309233425 +116000 ekin = 1.21421955357408 | erot = 1.93685465219959 | epot = -11.6811872990248 | etot = -8.53011309325109 +117000 ekin = 1.25536144135774 | erot = 2.03668558524356 | epot = -11.8221601206883 | etot = -8.53011309408699 +118000 ekin = 1.29940451384038 | erot = 2.13109010342711 | epot = -11.9606077119486 | etot = -8.53011309468107 +119000 ekin = 1.34277477684622 | erot = 2.2139739395163 | epot = -12.0868618113314 | etot = -8.53011309496886 +120000 ekin = 1.38347061820567 | erot = 2.28221236483783 | epot = -12.195796078023 | etot = -8.53011309497945 +121000 ekin = 1.42087086651062 | erot = 2.33551129662439 | epot = -12.286495257938 | etot = -8.53011309480299 +122000 ekin = 1.45522638977893 | erot = 2.37564292906074 | epot = -12.3609824133916 | etot = -8.53011309455193 +123000 ekin = 1.48707582665851 | erot = 2.40539124222057 | epot = -12.4225801632066 | etot = -8.53011309432755 +124000 ekin = 1.51676676843729 | erot = 2.42751903858547 | epot = -12.4743989012238 | etot = -8.53011309420102 +125000 ekin = 1.5441745977234 | erot = 2.44396324559633 | epot = -12.5182509375264 | etot = -8.53011309420666 +126000 ekin = 1.56863810035623 | erot = 2.45535112725137 | epot = -12.5541023219514 | etot = -8.53011309434382 +127000 ekin = 1.58908101361922 | erot = 2.4608536627411 | epot = -12.580047770942 | etot = -8.53011309458164 +128000 ekin = 1.60427083888446 | erot = 2.4583616853006 | epot = -12.592745619049 | etot = -8.5301130948639 +129000 ekin = 1.61315658291899 | erot = 2.44495811201836 | epot = -12.5882277900551 | etot = -8.53011309511771 +130000 ekin = 1.61521763497892 | erot = 2.41762859319586 | epot = -12.5629593234414 | etot = -8.53011309526658 +131000 ekin = 1.61074673258845 | erot = 2.37408565093732 | epot = -12.514945478776 | etot = -8.53011309525019 +132000 ekin = 1.60099281445362 | erot = 2.31350559906005 | epot = -12.4446115085561 | etot = -8.53011309504247 +133000 ekin = 1.58811839137776 | erot = 2.23695676757785 | epot = -12.3551882536167 | etot = -8.5301130946611 +134000 ekin = 1.57497837856398 | erot = 2.14737907152235 | epot = -12.2524705442819 | etot = -8.53011309419559 +135000 ekin = 1.56467799512196 | erot = 2.04902291672334 | epot = -12.1438140054853 | etot = -8.53011309363996 +136000 ekin = 1.5603330606487 | erot = 1.94701578013103 | epot = -12.0374619338914 | etot = -8.53011309311163 +137000 ekin = 1.56479379508655 | erot = 1.84660873227908 | epot = -11.9415156200319 | etot = -8.53011309266624 +138000 ekin = 1.58030314703457 | erot = 1.75245153796817 | epot = -11.8628677773364 | etot = -8.53011309233368 +139000 ekin = 1.60833080358471 | erot = 1.66826609139363 | epot = -11.8067099871002 | etot = -8.53011309212189 +140000 ekin = 1.64949521723208 | erot = 1.59676588041037 | epot = -11.7763741896652 | etot = -8.53011309202271 +141000 ekin = 1.70355355174871 | erot = 1.53975804779902 | epot = -11.773424691523 | etot = -8.53011309197523 +142000 ekin = 1.76943720118451 | erot = 1.49859523121373 | epot = -11.7981455244588 | etot = -8.53011309206051 +143000 ekin = 1.84530405880869 | erot = 1.4738494585272 | epot = -11.8492666095581 | etot = -8.53011309222225 +144000 ekin = 1.92861465369007 | erot = 1.46549379274605 | epot = -11.9242215388109 | etot = -8.53011309237475 +145000 ekin = 2.01648600784357 | erot = 1.47353305209417 | epot = -12.0201321527186 | etot = -8.53011309278083 +146000 ekin = 2.1045821227571 | erot = 1.49637875128969 | epot = -12.1310739673145 | etot = -8.53011309326768 +147000 ekin = 2.18785677137355 | erot = 1.53145919849867 | epot = -12.2494290636981 | etot = -8.53011309382584 +148000 ekin = 2.26104758516568 | erot = 1.57543986095963 | epot = -12.3666005405499 | etot = -8.53011309442461 +149000 ekin = 2.31910091716388 | erot = 1.62430319702527 | epot = -12.4735172091952 | etot = -8.53011309500607 +150000 ekin = 2.35773821658458 | erot = 1.67365853244602 | epot = -12.5615098445244 | etot = -8.53011309549382 +151000 ekin = 2.37405078100319 | erot = 1.71926726329679 | epot = -12.6234311401169 | etot = -8.53011309581693 +152000 ekin = 2.36692545461656 | erot = 1.75764773901397 | epot = -12.6546862895674 | etot = -8.5301130959369 +153000 ekin = 2.33712749183116 | erot = 1.78656744402779 | epot = -12.6538080317174 | etot = -8.53011309585849 +154000 ekin = 2.28703010669305 | erot = 1.80529001826418 | epot = -12.6224332205717 | etot = -8.5301130956145 +155000 ekin = 2.2201721095778 | erot = 1.81456905274717 | epot = -12.5648542575676 | etot = -8.53011309524261 +156000 ekin = 2.14087216650219 | erot = 1.8164601718651 | epot = -12.4874454331419 | etot = -8.53011309477457 +157000 ekin = 2.05398632051204 | erot = 1.81400844427827 | epot = -12.3981078590404 | etot = -8.53011309425007 +158000 ekin = 1.96465269026368 | erot = 1.81075171604387 | epot = -12.3055175001036 | etot = -8.53011309379607 +159000 ekin = 1.87738211880393 | erot = 1.8097580903437 | epot = -12.2172533025071 | etot = -8.53011309335947 +160000 ekin = 1.79637755657255 | erot = 1.81368342474314 | epot = -12.1401740743807 | etot = -8.53011309306501 +161000 ekin = 1.72479660822577 | erot = 1.82417298786708 | epot = -12.0790826890685 | etot = -8.53011309297568 +162000 ekin = 1.66403255347704 | erot = 1.84141406703924 | epot = -12.0355597136267 | etot = -8.53011309311038 +163000 ekin = 1.61344211817714 | erot = 1.86416684407958 | epot = -12.0077220556825 | etot = -8.53011309342581 +164000 ekin = 1.57053136480723 | erot = 1.89024538669912 | epot = -11.9908898453323 | etot = -8.53011309382591 +165000 ekin = 1.53158684055339 | erot = 1.91735211282864 | epot = -11.9790520475678 | etot = -8.53011309418574 +166000 ekin = 1.49257533008441 | erot = 1.94405290672982 | epot = -11.9667413312092 | etot = -8.53011309439499 +167000 ekin = 1.4500473961487 | erot = 1.97054282183292 | epot = -11.9507033123734 | etot = -8.53011309439173 +168000 ekin = 1.40180339426623 | erot = 1.99893184094582 | epot = -11.9308483293898 | etot = -8.53011309417774 +169000 ekin = 1.34719230179042 | erot = 2.03295603374783 | epot = -11.9102614293486 | etot = -8.53011309381032 +170000 ekin = 1.28704969495297 | erot = 2.07721655562297 | epot = -11.8943793439503 | etot = -8.53011309337434 +171000 ekin = 1.22340120606645 | erot = 2.13620458401877 | epot = -11.8897188830152 | etot = -8.53011309293002 +172000 ekin = 1.15916399135863 | erot = 2.21333149138569 | epot = -11.9026085753698 | etot = -8.53011309262547 +173000 ekin = 1.09731722457339 | erot = 2.31014635554163 | epot = -11.9375766725982 | etot = -8.5301130924832 +174000 ekin = 1.04063961884125 | erot = 2.42581098119786 | epot = -11.9965636925778 | etot = -8.53011309253868 +175000 ekin = 0.991434959332931 | erot = 2.556873745854 | epot = -12.0784217979903 | etot = -8.53011309280332 +176000 ekin = 0.951286219743454 | erot = 2.69734247997586 | epot = -12.1787417929829 | etot = -8.53011309326361 +177000 ekin = 0.920906931255869 | erot = 2.83907560795435 | epot = -12.290095633086 | etot = -8.53011309387581 +178000 ekin = 0.900110889875705 | erot = 2.97251922257693 | epot = -12.4027432070177 | etot = -8.53011309456511 +179000 ekin = 0.887921283965262 | erot = 3.08778217993997 | epot = -12.5058165591357 | etot = -8.53011309523047 +180000 ekin = 0.882819894460704 | erot = 3.17595008457056 | epot = -12.5888830747921 | etot = -8.53011309576086 +181000 ekin = 0.883094662246339 | erot = 3.23041576817458 | epot = -12.643623526485 | etot = -8.53011309606404 +182000 ekin = 0.887197266496938 | erot = 3.24791323274223 | epot = -12.6652235953326 | etot = -8.5301130960934 +183000 ekin = 0.894005517566709 | erot = 3.22896613968099 | epot = -12.6530847531088 | etot = -8.53011309586114 +184000 ekin = 0.902922567053486 | erot = 3.17763362004039 | epot = -12.6106692825231 | etot = -8.53011309542923 +185000 ekin = 0.913819897430119 | erot = 3.10068233612839 | epot = -12.5446153284403 | etot = -8.53011309488181 +186000 ekin = 0.926892274386875 | erot = 3.00648382594899 | epot = -12.4634891947411 | etot = -8.53011309440524 +187000 ekin = 0.942359343467852 | erot = 2.90341264008053 | epot = -12.3758850774295 | etot = -8.53011309388114 +188000 ekin = 0.960415128419152 | erot = 2.79950233215061 | epot = -12.2900305539843 | etot = -8.53011309341452 +189000 ekin = 0.981336580896334 | erot = 2.70221969054365 | epot = -12.2136693644683 | etot = -8.53011309302835 +190000 ekin = 1.00543372733302 | erot = 2.61771835557138 | epot = -12.153265175663 | etot = -8.53011309275858 +191000 ekin = 1.03305642669596 | erot = 2.55042331784757 | epot = -12.113592837133 | etot = -8.53011309258951 +192000 ekin = 1.06458819978588 | erot = 2.50295149261136 | epot = -12.0976527849393 | etot = -8.53011309254206 +193000 ekin = 1.10043008600705 | erot = 2.47591461062942 | epot = -12.1064577892561 | etot = -8.53011309261967 +194000 ekin = 1.14095348228018 | erot = 2.46790659075077 | epot = -12.1389731658491 | etot = -8.53011309281815 +195000 ekin = 1.18642396462111 | erot = 2.47566002440206 | epot = -12.1921970821457 | etot = -8.53011309312254 +196000 ekin = 1.23691456053948 | erot = 2.49438862695221 | epot = -12.2614162809959 | etot = -8.53011309350423 +197000 ekin = 1.29223924615411 | erot = 2.51832160490974 | epot = -12.3406739449842 | etot = -8.53011309392031 +198000 ekin = 1.3519347146633 | erot = 2.54139178285202 | epot = -12.4234395918354 | etot = -8.53011309432009 +199000 ekin = 1.41529957065379 | erot = 2.55798242673069 | epot = -12.5033950920395 | etot = -8.530113094655 +200000 ekin = 1.48147390057833 | erot = 2.56359779441088 | epot = -12.5751847898783 | etot = -8.53011309488911 +201000 ekin = 1.54952685169063 | erot = 2.55533485734931 | epot = -12.6349748040453 | etot = -8.53011309500533 +202000 ekin = 1.61852368373135 | erot = 2.53209551772225 | epot = -12.6807322964585 | etot = -8.53011309500488 +203000 ekin = 1.68755981245424 | erot = 2.49462961612296 | epot = -12.7123025234434 | etot = -8.53011309486622 +204000 ekin = 1.75576103235039 | erot = 2.44539440890628 | epot = -12.731268535947 | etot = -8.53011309469034 +205000 ekin = 1.82226727517167 | erot = 2.3878008171597 | epot = -12.7401811867911 | etot = -8.53011309445972 +206000 ekin = 1.88619984147331 | erot = 2.32611076719035 | epot = -12.7424237028676 | etot = -8.53011309420394 +207000 ekin = 1.94660231588698 | erot = 2.26504166017917 | epot = -12.7417570700271 | etot = -8.53011309396097 +208000 ekin = 2.00235042264665 | erot = 2.20925458967758 | epot = -12.7417181061045 | etot = -8.53011309378024 +209000 ekin = 2.0520313483485 | erot = 2.16271925047888 | epot = -12.7448636925489 | etot = -8.53011309372154 +210000 ekin = 2.09381524344954 | erot = 2.12796343490961 | epot = -12.751891772204 | etot = -8.53011309384484 +211000 ekin = 2.12537929046287 | erot = 2.10530160183622 | epot = -12.7607939864875 | etot = -8.53011309418839 +212000 ekin = 2.1439884510964 | erot = 2.0922650676153 | epot = -12.766366613447 | etot = -8.53011309473533 +213000 ekin = 2.14685083920888 | erot = 2.08357075606521 | epot = -12.760534690661 | etot = -8.53011309538686 +214000 ekin = 2.13177933558798 | erot = 2.07198437940492 | epot = -12.7338768105384 | etot = -8.53011309554549 +215000 ekin = 2.09740576159951 | erot = 2.0524367864944 | epot = -12.6799556440657 | etot = -8.5301130959718 +216000 ekin = 2.04414786570014 | erot = 2.0198081125597 | epot = -12.5940690742963 | etot = -8.5301130960365 +217000 ekin = 1.97496281847719 | erot = 1.97035714827525 | epot = -12.4754330625057 | etot = -8.53011309575328 +218000 ekin = 1.89483732384485 | erot = 1.9036903705145 | epot = -12.3286407894939 | etot = -8.53011309513458 +219000 ekin = 1.81041467830767 | erot = 1.82278463149675 | epot = -12.1633124040828 | etot = -8.53011309427844 +220000 ekin = 1.72938454081015 | erot = 1.73330150874432 | epot = -11.9927991427908 | etot = -8.53011309323634 +221000 ekin = 1.65959820381403 | erot = 1.64273176790391 | epot = -11.8324430640332 | etot = -8.53011309231531 +222000 ekin = 1.60845034453884 | erot = 1.55815968235219 | epot = -11.6967231184021 | etot = -8.5301130915111 +223000 ekin = 1.58228239189008 | erot = 1.48580466478726 | epot = -11.5982001475877 | etot = -8.53011309091036 +224000 ekin = 1.58569765517033 | erot = 1.43046423809837 | epot = -11.5462749838456 | etot = -8.5301130905769 +225000 ekin = 1.62100953317755 | erot = 1.39504063224538 | epot = -11.5461632559818 | etot = -8.53011309055883 +226000 ekin = 1.68783126437574 | erot = 1.38020176396443 | epot = -11.5981461192342 | etot = -8.530113090894 +227000 ekin = 1.78271150290612 | erot = 1.38413372943434 | epot = -11.6969583246216 | etot = -8.53011309228119 +228000 ekin = 1.89495289262447 | erot = 1.40258789217286 | epot = -11.8276538782986 | etot = -8.53011309350131 +229000 ekin = 2.01170607721918 | erot = 1.42820655801903 | epot = -11.9700257301881 | etot = -8.53011309494986 +230000 ekin = 2.11989887159711 | erot = 1.45235409717163 | epot = -12.102366065035 | etot = -8.53011309626622 +231000 ekin = 2.20759782077834 | erot = 1.46730876356824 | epot = -12.2050196815075 | etot = -8.53011309716089 +232000 ekin = 2.26562589153249 | erot = 1.46886009000409 | epot = -12.2645990789946 | etot = -8.53011309745806 +233000 ekin = 2.2882250697573 | erot = 1.45787535434396 | epot = -12.2762135212093 | etot = -8.53011309710803 +234000 ekin = 2.2746452497783 | erot = 1.43990370669354 | epot = -12.2446620527937 | etot = -8.5301130963219 +235000 ekin = 2.22825507530842 | erot = 1.42328017859139 | epot = -12.1816483492734 | etot = -8.53011309537358 +236000 ekin = 2.15494106311448 | erot = 1.41661045699318 | epot = -12.1016646145791 | etot = -8.53011309447141 +237000 ekin = 2.06197124561353 | erot = 1.4267772919224 | epot = -12.0188616312515 | etot = -8.53011309371556 +238000 ekin = 1.95733575736037 | erot = 1.45790014383004 | epot = -11.9453489943261 | etot = -8.53011309313565 +239000 ekin = 1.84937348817194 | erot = 1.51100787616977 | epot = -11.8904944570913 | etot = -8.53011309274963 +240000 ekin = 1.74634948667495 | erot = 1.58401675949126 | epot = -11.8604793387574 | etot = -8.53011309259121 +241000 ekin = 1.65579840431634 | erot = 1.67182932722897 | epot = -11.857740824243 | etot = -8.53011309269764 +242000 ekin = 1.58370704114883 | erot = 1.76665328809278 | epot = -11.8804734223152 | etot = -8.53011309307357 +243000 ekin = 1.53379082409385 | erot = 1.85876363932242 | epot = -11.9226675570786 | etot = -8.53011309366233 +244000 ekin = 1.50713311675952 | erot = 1.93781479613316 | epot = -11.9750610072397 | etot = -8.53011309434701 +245000 ekin = 1.50232523408817 | erot = 1.9945308549142 | epot = -12.0269691839801 | etot = -8.53011309497775 +246000 ekin = 1.51606904510254 | erot = 2.02239007086975 | epot = -12.0685722113879 | etot = -8.53011309541558 +247000 ekin = 1.54406668998812 | erot = 2.01887471172796 | epot = -12.0930544972696 | etot = -8.53011309555354 +248000 ekin = 1.58197270416959 | erot = 1.98608525491879 | epot = -12.0981710544433 | etot = -8.53011309535488 +249000 ekin = 1.62609171467947 | erot = 1.93029875238705 | epot = -12.086503561957 | etot = -8.5301130948905 +250000 ekin = 1.67387536281804 | erot = 1.86081409573898 | epot = -12.0648025528068 | etot = -8.53011309424979 +251000 ekin = 1.7239109698586 | erot = 1.78844826295721 | epot = -12.0424723264224 | etot = -8.53011309360662 +252000 ekin = 1.775381907117 | erot = 1.72367191237892 | epot = -12.0291669125776 | etot = -8.53011309308168 +253000 ekin = 1.82754829280966 | erot = 1.67492092834061 | epot = -12.0325823139112 | etot = -8.5301130927609 +254000 ekin = 1.87961881561752 | erot = 1.64770020961706 | epot = -12.0574321179075 | etot = -8.53011309267291 +255000 ekin = 1.93045785731848 | erot = 1.64434942868997 | epot = -12.1049203788172 | etot = -8.53011309280879 +256000 ekin = 1.97849877464101 | erot = 1.66421751998728 | epot = -12.1728293877678 | etot = -8.53011309313946 +257000 ekin = 2.02175661791442 | erot = 1.70407398948181 | epot = -12.2559437010213 | etot = -8.53011309362504 +258000 ekin = 2.05791961396963 | erot = 1.75862748975079 | epot = -12.34666019794 | etot = -8.53011309421958 +259000 ekin = 2.08450645969332 | erot = 1.82109836580911 | epot = -12.4357179203747 | etot = -8.5301130948723 +260000 ekin = 2.0990728506794 | erot = 1.88382726111794 | epot = -12.5130132073272 | etot = -8.53011309552988 +261000 ekin = 2.09944572596275 | erot = 1.93893768787103 | epot = -12.5684965099607 | etot = -8.53011309612693 +262000 ekin = 2.08396569038833 | erot = 1.9790846279756 | epot = -12.5931634149729 | etot = -8.53011309660893 +263000 ekin = 2.05172676882149 | erot = 1.99820908887188 | epot = -12.5800489545523 | etot = -8.53011309685892 +264000 ekin = 2.00296719649698 | erot = 1.99283439178409 | epot = -12.5259146850339 | etot = -8.53011309675287 +265000 ekin = 1.93948872899256 | erot = 1.96339266268558 | epot = -12.4329944878823 | etot = -8.53011309620413 +266000 ekin = 1.8649439014403 | erot = 1.91505343003071 | epot = -12.3101104266342 | etot = -8.53011309516323 +267000 ekin = 1.78505719746936 | erot = 1.85721593585567 | epot = -12.1723862273119 | etot = -8.53011309398687 +268000 ekin = 1.70605852586759 | erot = 1.80175587067043 | epot = -12.0379274893381 | etot = -8.53011309280003 +269000 ekin = 1.63387234043083 | erot = 1.76055577812795 | epot = -11.924541210424 | etot = -8.53011309186518 +270000 ekin = 1.57342106955886 | erot = 1.7428100947827 | epot = -11.8463442556687 | etot = -8.53011309132713 +271000 ekin = 1.52797485202463 | erot = 1.7534108593537 | epot = -11.8114988026148 | etot = -8.53011309123648 +272000 ekin = 1.49894876525771 | erot = 1.79234603399444 | epot = -11.8214078908088 | etot = -8.53011309155661 +273000 ekin = 1.48604758198147 | erot = 1.85507402496668 | epot = -11.8712346991381 | etot = -8.53011309218999 +274000 ekin = 1.48766345157087 | erot = 1.93349346053591 | epot = -11.9512700051693 | etot = -8.53011309306249 +275000 ekin = 1.50135017863801 | erot = 2.01723774122183 | epot = -12.0487010137588 | etot = -8.53011309389898 +276000 ekin = 1.52425343307294 | erot = 2.09653669779313 | epot = -12.1509032254471 | etot = -8.530113094581 +277000 ekin = 1.55417046599772 | erot = 2.16339336358605 | epot = -12.2476769246684 | etot = -8.53011309508459 +278000 ekin = 1.58883002210849 | erot = 2.21269572879442 | epot = -12.3316388462093 | etot = -8.53011309530637 +279000 ekin = 1.62657848626988 | erot = 2.2427357529187 | epot = -12.3994273344828 | etot = -8.53011309529425 +280000 ekin = 1.66626462375805 | erot = 2.25488508621636 | epot = -12.4512628051118 | etot = -8.53011309513739 +281000 ekin = 1.70666329888323 | erot = 2.25287813756201 | epot = -12.4896545313678 | etot = -8.53011309492257 +282000 ekin = 1.74606224489453 | erot = 2.24193390477425 | epot = -12.5181092443719 | etot = -8.5301130947031 +283000 ekin = 1.78229604375805 | erot = 2.22773335199554 | epot = -12.5401424902727 | etot = -8.53011309451915 +284000 ekin = 1.81303392681924 | erot = 2.21528431694055 | epot = -12.5584313381487 | etot = -8.53011309438886 +285000 ekin = 1.83626784551407 | erot = 2.20859920573524 | epot = -12.5749801456027 | etot = -8.53011309435334 +286000 ekin = 1.8505679813094 | erot = 2.20962029353691 | epot = -12.5903013692885 | etot = -8.53011309444215 +287000 ekin = 1.85506353044408 | erot = 2.21784540833872 | epot = -12.6030220334131 | etot = -8.53011309463028 +288000 ekin = 1.84942339813604 | erot = 2.23075201933183 | epot = -12.6102885123084 | etot = -8.53011309484051 +289000 ekin = 1.83390888017438 | erot = 2.24488012942893 | epot = -12.6089021045823 | etot = -8.53011309497904 +290000 ekin = 1.80943255390731 | erot = 2.25722371529918 | epot = -12.5967693641607 | etot = -8.53011309495422 +291000 ekin = 1.77754353319189 | erot = 2.26619423186302 | epot = -12.5738508598504 | etot = -8.53011309479552 +292000 ekin = 1.74029196122747 | erot = 2.27170357096947 | epot = -12.5421086267528 | etot = -8.53011309455589 +293000 ekin = 1.69997543540441 | erot = 2.27474290666544 | epot = -12.5048314363837 | etot = -8.53011309431389 +294000 ekin = 1.65879913990757 | erot = 2.27646633894028 | epot = -12.4653785730015 | etot = -8.53011309415364 +295000 ekin = 1.61857194088063 | erot = 2.2772896553203 | epot = -12.4259746903014 | etot = -8.5301130941005 +296000 ekin = 1.58063856927687 | erot = 2.27661684716242 | epot = -12.3873685105274 | etot = -8.53011309408813 +297000 ekin = 1.54603085638188 | erot = 2.27331893745131 | epot = -12.3494628879057 | etot = -8.53011309407249 +298000 ekin = 1.51552933019819 | erot = 2.26654381109825 | epot = -12.3121862352838 | etot = -8.53011309398736 +299000 ekin = 1.4897866656468 | erot = 2.25633296635467 | epot = -12.2762327258637 | etot = -8.53011309386228 +300000 ekin = 1.46918272389837 | erot = 2.24345468614606 | epot = -12.242750503802 | etot = -8.53011309375758 +301000 ekin = 1.45354278560917 | erot = 2.22882911340837 | epot = -12.2124849927863 | etot = -8.53011309376879 +302000 ekin = 1.44183301629828 | erot = 2.21276714678466 | epot = -12.1847132569685 | etot = -8.53011309388556 +303000 ekin = 1.43225770121149 | erot = 2.1945809275263 | epot = -12.1569517228351 | etot = -8.53011309409729 +304000 ekin = 1.42259637357009 | erot = 2.17276750288833 | epot = -12.1254769707811 | etot = -8.53011309432264 +305000 ekin = 1.41064586326838 | erot = 2.14566468387999 | epot = -12.0864236416126 | etot = -8.53011309446427 +306000 ekin = 1.39473877107242 | erot = 2.11230934515746 | epot = -12.0371612106961 | etot = -8.53011309446626 +307000 ekin = 1.37401156154455 | erot = 2.07305527676002 | epot = -11.977179932614 | etot = -8.53011309430942 +308000 ekin = 1.34852470527996 | erot = 2.02957445559285 | epot = -11.908212254938 | etot = -8.53011309406523 +309000 ekin = 1.31899505489798 | erot = 1.98427269118996 | epot = -11.8333808399297 | etot = -8.53011309384175 +310000 ekin = 1.2862882665719 | erot = 1.93930156456111 | epot = -11.7557029248833 | etot = -8.53011309375026 +311000 ekin = 1.25093726244332 | erot = 1.89525998935032 | epot = -11.6763103458614 | etot = -8.5301130940678 +312000 ekin = 1.21290642809322 | erot = 1.84947048977057 | epot = -11.5924900122396 | etot = -8.53011309437579 +313000 ekin = 1.17141846112916 | erot = 1.79876682021589 | epot = -11.5002983761234 | etot = -8.5301130947783 +314000 ekin = 1.07288272942441 | erot = 1.70848696881221 | epot = -11.311482847546 | etot = -8.5301131493094 +315000 ekin = 0.929305233254205 | erot = 1.46737286493799 | epot = -10.9267911417366 | etot = -8.53011304354436 +316000 ekin = 1.33438953717469 | erot = 1.37623199915606 | epot = -11.2407347047679 | etot = -8.53011316843718 +317000 ekin = 1.40009371700333 | erot = 1.31826590785411 | epot = -11.2484727303621 | etot = -8.53011310550466 +318000 ekin = 1.43115359918425 | erot = 1.25971123043315 | epot = -11.2209779347371 | etot = -8.5301131051197 +319000 ekin = 1.45754379434943 | erot = 1.20520642772675 | epot = -11.1928633267516 | etot = -8.5301131046754 +320000 ekin = 1.48149893345698 | erot = 1.15864569690845 | epot = -11.170257734652 | etot = -8.53011310428657 +321000 ekin = 1.5051312843985 | erot = 1.12350400100625 | epot = -11.1587483894116 | etot = -8.53011310400684 +322000 ekin = 1.52997806002497 | erot = 1.10223049025935 | epot = -11.1623216541795 | etot = -8.5301131038952 +323000 ekin = 1.55672107909604 | erot = 1.09578101873819 | epot = -11.1826152017877 | etot = -8.53011310395352 +324000 ekin = 1.5851136620084 | erot = 1.10363080456445 | epot = -11.2188575707136 | etot = -8.53011310414072 +325000 ekin = 1.61412294527511 | erot = 1.12419697509005 | epot = -11.268433024751 | etot = -8.5301131043858 +326000 ekin = 1.64224941760094 | erot = 1.15551879655647 | epot = -11.3278813187727 | etot = -8.53011310461526 +327000 ekin = 1.66792915391961 | erot = 1.19590561828286 | epot = -11.3939478769664 | etot = -8.53011310476391 +328000 ekin = 1.68988361976044 | erot = 1.24442310373742 | epot = -11.4644198283235 | etot = -8.53011310482566 +329000 ekin = 1.70729453548138 | erot = 1.30088738083589 | epot = -11.5382950211518 | etot = -8.53011310483453 +330000 ekin = 1.71977920215656 | erot = 1.36542606219482 | epot = -11.6153183691918 | etot = -8.5301131048404 +331000 ekin = 1.72719948157173 | erot = 1.43788972641118 | epot = -11.6952023128938 | etot = -8.53011310491092 +332000 ekin = 1.72935048705161 | erot = 1.51741015576086 | epot = -11.7768737478651 | etot = -8.53011310505263 +333000 ekin = 1.72589292388511 | erot = 1.60231164706384 | epot = -11.8583176761888 | etot = -8.53011310523986 +334000 ekin = 1.71641096845493 | erot = 1.69042382797046 | epot = -11.9369479018436 | etot = -8.53011310541824 +335000 ekin = 1.70061954221282 | erot = 1.7796304798544 | epot = -12.0103631276007 | etot = -8.53011310553347 +336000 ekin = 1.67861266632134 | erot = 1.86835013660124 | epot = -12.0770759084893 | etot = -8.53011310556669 +337000 ekin = 1.65104084371297 | erot = 1.95564880215561 | epot = -12.136802751403 | etot = -8.53011310553446 +338000 ekin = 1.61919653971688 | erot = 2.04088006325167 | epot = -12.1901897084582 | etot = -8.53011310548962 +339000 ekin = 1.58494018858436 | erot = 2.12306951704741 | epot = -12.2381228110973 | etot = -8.53011310546556 +340000 ekin = 1.55068751498618 | erot = 2.2004569149083 | epot = -12.2812575353511 | etot = -8.53011310545662 +341000 ekin = 1.51939352315465 | erot = 2.27052960843975 | epot = -12.320036237042 | etot = -8.53011310544755 +342000 ekin = 1.4942283142269 | erot = 2.33048372011859 | epot = -12.3548251398146 | etot = -8.53011310546907 +343000 ekin = 1.47765440209276 | erot = 2.37774277923742 | epot = -12.3855102869167 | etot = -8.53011310558656 +344000 ekin = 1.47024986717826 | erot = 2.41039440931609 | epot = -12.4107573822795 | etot = -8.53011310578515 +345000 ekin = 1.47032544425693 | erot = 2.42787360990024 | epot = -12.4283121600589 | etot = -8.53011310590172 +346000 ekin = 1.47497435411031 | erot = 2.43200037641079 | epot = -12.4370878362715 | etot = -8.53011310575041 +347000 ekin = 1.48176297397304 | erot = 2.42757307622222 | epot = -12.4394491555193 | etot = -8.53011310532408 +348000 ekin = 1.48960567691712 | erot = 2.42152466454856 | epot = -12.4412434462858 | etot = -8.53011310482014 +349000 ekin = 1.49842206767709 | erot = 2.4209480121121 | epot = -12.4494831841902 | etot = -8.53011310440098 +350000 ekin = 1.50804667267274 | erot = 2.43083585672876 | epot = -12.4689956337606 | etot = -8.53011310435906 +351000 ekin = 1.5173353924427 | erot = 2.45275056185602 | epot = -12.5001990588657 | etot = -8.53011310456693 +352000 ekin = 1.52440681731839 | erot = 2.48551818836727 | epot = -12.5400381105944 | etot = -8.5301131049087 +353000 ekin = 1.52713336972915 | erot = 2.52632890408748 | epot = -12.5835753790744 | etot = -8.53011310525773 +354000 ekin = 1.523721885336 | erot = 2.57191593401525 | epot = -12.6257509248862 | etot = -8.530113105535 +355000 ekin = 1.51309115686939 | erot = 2.61929569219605 | epot = -12.6624999548052 | etot = -8.53011310573978 +356000 ekin = 1.4948333284748 | erot = 2.66580549560263 | epot = -12.6907519300001 | etot = -8.53011310592265 +357000 ekin = 1.46901113663898 | erot = 2.70863650615366 | epot = -12.7077607489347 | etot = -8.53011310614211 +358000 ekin = 1.43592917031632 | erot = 2.74427787084531 | epot = -12.7103201475703 | etot = -8.53011310640863 +359000 ekin = 1.39610164165262 | erot = 2.76842107185624 | epot = -12.6946358201661 | etot = -8.53011310665726 +360000 ekin = 1.35047672654323 | erot = 2.77663698694642 | epot = -12.6572268202617 | etot = -8.53011310677201 +361000 ekin = 1.3007661104219 | erot = 2.76564868782621 | epot = -12.5965279048983 | etot = -8.53011310665023 +362000 ekin = 1.24961928501658 | erot = 2.73457480733808 | epot = -12.5143071986218 | etot = -8.53011310626714 +363000 ekin = 1.20045386452323 | erot = 2.68545051257892 | epot = -12.4160174827948 | etot = -8.53011310569261 +364000 ekin = 1.1571026109765 | erot = 2.62295556816838 | epot = -12.3101712839462 | etot = -8.53011310480137 +365000 ekin = 1.12337541340586 | erot = 2.55368748907124 | epot = -12.2071760067595 | etot = -8.53011310428242 +366000 ekin = 1.10127753424505 | erot = 2.48317695958081 | epot = -12.1145675977507 | etot = -8.53011310392482 +367000 ekin = 1.09158671746577 | erot = 2.41562896418422 | epot = -12.0373287854036 | etot = -8.53011310375364 +368000 ekin = 1.09395460107129 | erot = 2.3536730201725 | epot = -11.9777407249954 | etot = -8.53011310375157 +369000 ekin = 1.1070702982443 | erot = 2.29842564871278 | epot = -11.9356090508318 | etot = -8.53011310387475 +370000 ekin = 1.12891021359863 | erot = 2.24980412691932 | epot = -11.9088274446084 | etot = -8.5301131040904 +371000 ekin = 1.15702393729471 | erot = 2.20683986953429 | epot = -11.8939769111781 | etot = -8.53011310434907 +372000 ekin = 1.18881512926452 | erot = 2.16808122069092 | epot = -11.8870094545668 | etot = -8.53011310461133 +373000 ekin = 1.22180472347423 | erot = 2.13193560462788 | epot = -11.8838534329442 | etot = -8.53011310484212 +374000 ekin = 1.25386446213246 | erot = 2.09696444550541 | epot = -11.8809420126508 | etot = -8.53011310501295 +375000 ekin = 1.28340735686141 | erot = 2.06212828827176 | epot = -11.8756487502356 | etot = -8.53011310510241 +376000 ekin = 1.30952081504778 | erot = 2.02696442652824 | epot = -11.866598346676 | etot = -8.53011310509994 +377000 ekin = 1.33202999726555 | erot = 1.99167753887332 | epot = -11.8538206411461 | etot = -8.53011310500719 +378000 ekin = 1.35148382625757 | erot = 1.95712256046493 | epot = -11.8387194915612 | etot = -8.53011310483868 +379000 ekin = 1.36906410242434 | erot = 1.92466782261904 | epot = -11.8238450296649 | etot = -8.53011310462152 +380000 ekin = 1.38611586817106 | erot = 1.89583861081519 | epot = -11.8120675838491 | etot = -8.53011310486282 +381000 ekin = 1.40217385032836 | erot = 1.87134526426269 | epot = -11.80363221932 | etot = -8.53011310472898 +382000 ekin = 1.41800173053803 | erot = 1.85196748545645 | epot = -11.8000823206153 | etot = -8.53011310462087 +383000 ekin = 1.43471626248222 | erot = 1.83825951701816 | epot = -11.8030888840481 | etot = -8.53011310454774 +384000 ekin = 1.45338249836618 | erot = 1.83037149004682 | epot = -11.8138670929151 | etot = -8.53011310450216 +385000 ekin = 1.4750013081334 | erot = 1.82815692745157 | epot = -11.8332713400492 | etot = -8.53011310446425 +386000 ekin = 1.50055250095182 | erot = 1.83139934862436 | epot = -11.8620649539881 | etot = -8.53011310441195 +387000 ekin = 1.53104646327023 | erot = 1.84005108459331 | epot = -11.9012106521991 | etot = -8.53011310433554 +388000 ekin = 1.56751609348646 | erot = 1.85434854378703 | epot = -11.9519777415238 | etot = -8.53011310425033 +389000 ekin = 1.61088446670257 | erot = 1.87469764896096 | epot = -12.0156952198659 | etot = -8.53011310420239 +390000 ekin = 1.66167288139561 | erot = 1.90128526221067 | epot = -12.0930712478719 | etot = -8.53011310426566 +391000 ekin = 1.71956364223701 | erot = 1.93346596746484 | epot = -12.1831427142236 | etot = -8.53011310452177 +392000 ekin = 1.78290672529534 | erot = 1.96909292130509 | epot = -12.282112751646 | etot = -8.53011310504553 +393000 ekin = 1.84827871011224 | erot = 2.00406071425975 | epot = -12.3824525302076 | etot = -8.53011310583559 +394000 ekin = 1.91039848955262 | erot = 2.03249756432822 | epot = -12.4730091606615 | etot = -8.53011310678065 +395000 ekin = 1.962650841212 | erot = 2.04794740083273 | epot = -12.5407113496889 | etot = -8.53011310764422 +396000 ekin = 1.99833003479199 | erot = 2.04548694358824 | epot = -12.5739300865163 | etot = -8.53011310813611 +397000 ekin = 2.01232505811841 | erot = 2.02401360401992 | epot = -12.5664517701974 | etot = -8.5301131080591 +398000 ekin = 2.0025230620709 | erot = 1.98743944257781 | epot = -12.5200756120825 | etot = -8.53011310743375 +399000 ekin = 1.97017185599611 | erot = 1.94392108511877 | epot = -12.4442060476074 | etot = -8.53011310649254 +400000 ekin = 1.91900875366194 | erot = 1.90345223754646 | epot = -12.3525740967518 | etot = -8.53011310554345 +401000 ekin = 1.85370867757018 | erot = 1.87511245492095 | epot = -12.2589342373083 | etot = -8.53011310481718 +402000 ekin = 1.77849786327956 | erot = 1.86519132439128 | epot = -12.1738022920757 | etot = -8.53011310440484 +403000 ekin = 1.69647765085025 | erot = 1.87662651194813 | epot = -12.103217267038 | etot = -8.5301131042396 +404000 ekin = 1.60979304525306 | erot = 1.90948179463073 | epot = -12.0493879441487 | etot = -8.5301131042649 +405000 ekin = 1.52031831979797 | erot = 1.96148591335689 | epot = -12.0119173375293 | etot = -8.53011310437441 +406000 ekin = 1.43052069773525 | erot = 2.02884810423451 | epot = -11.9894819063482 | etot = -8.53011310437844 +407000 ekin = 1.34451311630643 | erot = 2.1076266235887 | epot = -11.9822528435678 | etot = -8.53011310367264 +408000 ekin = 1.27105659597284 | erot = 2.1948612952805 | epot = -11.9960309945634 | etot = -8.5301131033101 +409000 ekin = 1.1388796616568 | erot = 2.29455518643573 | epot = -11.963547963097 | etot = -8.53011311500446 +410000 ekin = 1.06340398972402 | erot = 2.43839727640636 | epot = -12.0319143782863 | etot = -8.53011311215586 +411000 ekin = 1.12994363439476 | erot = 2.56530077013481 | epot = -12.2253575154631 | etot = -8.53011311093354 +412000 ekin = 1.18303314251998 | erot = 2.64796136756708 | epot = -12.3611076219161 | etot = -8.53011311182907 +413000 ekin = 1.26155297788784 | erot = 2.71721639006832 | epot = -12.5088824809625 | etot = -8.53011311300633 +414000 ekin = 1.35092349153842 | erot = 2.76712696986951 | epot = -12.6481635756166 | etot = -8.53011311420862 +415000 ekin = 1.43876511602559 | erot = 2.79254621486869 | epot = -12.7614244458802 | etot = -8.53011311498593 +416000 ekin = 1.51568555880285 | erot = 2.79087249527856 | epot = -12.8366711691918 | etot = -8.53011311511038 +417000 ekin = 1.57746272926947 | erot = 2.76317937782222 | epot = -12.8707552217649 | etot = -8.53011311467321 +418000 ekin = 1.62492964319063 | erot = 2.71407200335048 | epot = -12.8691147604566 | etot = -8.53011311391544 +419000 ekin = 1.66144511719922 | erot = 2.64948328985865 | epot = -12.8410415202781 | etot = -8.53011311322023 +420000 ekin = 1.69059185762129 | erot = 2.57483616462309 | epot = -12.7955411349031 | etot = -8.53011311265877 +421000 ekin = 1.7153783116834 | erot = 2.49448486929148 | epot = -12.7399762932537 | etot = -8.53011311227883 +422000 ekin = 1.73777830627883 | erot = 2.41134366235516 | epot = -12.6792350807003 | etot = -8.53011311206633 +423000 ekin = 1.7587504227613 | erot = 2.32696083577434 | epot = -12.6158243705169 | etot = -8.53011311198125 +424000 ekin = 1.77846413727057 | erot = 2.24181259775995 | epot = -12.5503898470075 | etot = -8.53011311197693 +425000 ekin = 1.79665710138905 | erot = 2.15579348528792 | epot = -12.482563698484 | etot = -8.53011311180703 +426000 ekin = 1.81317574251695 | erot = 2.0690861526638 | epot = -12.4123750070616 | etot = -8.53011311188084 +427000 ekin = 1.82711019089416 | erot = 1.98123134137793 | epot = -12.3384546441959 | etot = -8.53011311192384 +428000 ekin = 1.83751691854066 | erot = 1.89199984736615 | epot = -12.2596298778201 | etot = -8.53011311191326 +429000 ekin = 1.84368310694498 | erot = 1.8017721530282 | epot = -12.1755683718145 | etot = -8.53011311184129 +430000 ekin = 1.84519909789286 | erot = 1.71159843543995 | epot = -12.0869106450462 | etot = -8.53011311171339 +431000 ekin = 1.84198247291198 | erot = 1.62310758133244 | epot = -11.9952031657882 | etot = -8.53011311154377 +432000 ekin = 1.83426509469049 | erot = 1.53842285511833 | epot = -11.9028010611632 | etot = -8.53011311135434 +433000 ekin = 1.82255993368825 | erot = 1.46009341020954 | epot = -11.8127664550778 | etot = -8.53011311117997 +434000 ekin = 1.80751085818488 | erot = 1.39007773701991 | epot = -11.7277017062178 | etot = -8.53011311101305 +435000 ekin = 1.78989394281882 | erot = 1.32998390314058 | epot = -11.6499909568307 | etot = -8.53011311087133 +436000 ekin = 1.77056724604275 | erot = 1.28100064172295 | epot = -11.581680998535 | etot = -8.53011311076935 +437000 ekin = 1.75036829511875 | erot = 1.24377047064117 | epot = -11.5242518764766 | etot = -8.53011311071664 +438000 ekin = 1.73003454470636 | erot = 1.21832954508443 | epot = -11.4784772005177 | etot = -8.53011311072691 +439000 ekin = 1.71009916118602 | erot = 1.20407719866578 | epot = -11.4442894706321 | etot = -8.53011311078034 +440000 ekin = 1.69096600032215 | erot = 1.1997599713895 | epot = -11.4208390825825 | etot = -8.53011311087082 +441000 ekin = 1.67263636923596 | erot = 1.20336882729106 | epot = -11.4061183077354 | etot = -8.53011311120842 +442000 ekin = 1.65454003555309 | erot = 1.21209014500703 | epot = -11.396743291911 | etot = -8.53011311135084 +443000 ekin = 1.63689233561682 | erot = 1.22351444914061 | epot = -11.3905198962961 | etot = -8.53011311153863 +444000 ekin = 1.61963083194638 | erot = 1.23489712396808 | epot = -11.3846410676129 | etot = -8.53011311169845 +445000 ekin = 1.60286309976038 | erot = 1.24366705310744 | epot = -11.3766432646832 | etot = -8.53011311181542 +446000 ekin = 1.58694903183592 | erot = 1.24767642065206 | epot = -11.364738564367 | etot = -8.530113111879 +447000 ekin = 1.57243059658971 | erot = 1.24537195304266 | epot = -11.3479156615355 | etot = -8.53011311190312 +448000 ekin = 1.56000091268923 | erot = 1.23594098261579 | epot = -11.3260550071531 | etot = -8.53011311184805 +449000 ekin = 1.55055832679442 | erot = 1.21941073242742 | epot = -11.3000821709575 | etot = -8.53011311173565 +450000 ekin = 1.54505171747041 | erot = 1.19665850060475 | epot = -11.2718233296487 | etot = -8.53011311157355 +451000 ekin = 1.54440025802286 | erot = 1.16936613900785 | epot = -11.2438795084052 | etot = -8.53011311137454 +452000 ekin = 1.54941604020931 | erot = 1.13989972058501 | epot = -11.2194288719492 | etot = -8.5301131111549 +453000 ekin = 1.56073218733935 | erot = 1.11111895993793 | epot = -11.2019642583138 | etot = -8.53011311103654 +454000 ekin = 1.57840116511174 | erot = 1.08594835309889 | epot = -11.1944626290776 | etot = -8.53011311086696 +455000 ekin = 1.60199572695718 | erot = 1.067161005263 | epot = -11.1992698429505 | etot = -8.5301131107303 +456000 ekin = 1.63102931523779 | erot = 1.0573477720452 | epot = -11.2184901979352 | etot = -8.53011311065218 +457000 ekin = 1.66465491830386 | erot = 1.05859720823158 | epot = -11.2533652371723 | etot = -8.53011311063683 +458000 ekin = 1.70170935168118 | erot = 1.07231891092067 | epot = -11.3041413732889 | etot = -8.53011311068709 +459000 ekin = 1.74077940290741 | erot = 1.0991465378357 | epot = -11.370039051544 | etot = -8.53011311080086 +460000 ekin = 1.78028759701974 | erot = 1.13890397189591 | epot = -11.4493046798783 | etot = -8.53011311096265 +461000 ekin = 1.81860197243655 | erot = 1.190671028759 | epot = -11.5393861123564 | etot = -8.53011311116083 +462000 ekin = 1.85415391006496 | erot = 1.25289584357914 | epot = -11.6371628650249 | etot = -8.53011311138083 +463000 ekin = 1.88554792945735 | erot = 1.32350247179401 | epot = -11.7391635128605 | etot = -8.53011311160914 +464000 ekin = 1.91164681845957 | erot = 1.40002350523331 | epot = -11.8417834355271 | etot = -8.53011311183422 +465000 ekin = 1.93162421639016 | erot = 1.47973907160968 | epot = -11.941476400046 | etot = -8.53011311204611 +466000 ekin = 1.94498500127825 | erot = 1.55982523463663 | epot = -12.0349233481501 | etot = -8.53011311223519 +467000 ekin = 1.95156193454946 | erot = 1.63751691043975 | epot = -12.1191919573808 | etot = -8.53011311239157 +468000 ekin = 1.95150012932807 | erot = 1.71026532451013 | epot = -12.1918785663461 | etot = -8.53011311250794 +469000 ekin = 1.94523738407549 | erot = 1.77590641032492 | epot = -12.2512569069708 | etot = -8.53011311257044 +470000 ekin = 1.93348412613791 | erot = 1.83286583557274 | epot = -12.296463074288 | etot = -8.53011311257733 +471000 ekin = 1.91719298128153 | erot = 1.88021093656836 | epot = -12.3275170303833 | etot = -8.53011311253336 +472000 ekin = 1.89750254538035 | erot = 1.91763317251617 | epot = -12.3452488303456 | etot = -8.53011311244905 +473000 ekin = 1.87564239829209 | erot = 1.94536290421679 | epot = -12.3511184148537 | etot = -8.53011311234486 +474000 ekin = 1.85280042952451 | erot = 1.96399915053982 | epot = -12.3469126923062 | etot = -8.53011311224187 +475000 ekin = 1.82997212693037 | erot = 1.97434336844431 | epot = -12.334428607529 | etot = -8.53011311215432 +476000 ekin = 1.80782991664635 | erot = 1.97731520041903 | epot = -12.3152582291479 | etot = -8.53011311208248 +477000 ekin = 1.78665653477972 | erot = 1.97399991972465 | epot = -12.2907695665165 | etot = -8.53011311201214 +478000 ekin = 1.76636958091782 | erot = 1.96581401435826 | epot = -12.2622967071976 | etot = -8.53011311192151 +479000 ekin = 1.74662905135426 | erot = 1.95469632261111 | epot = -12.2314384857597 | etot = -8.5301131117943 +480000 ekin = 1.7269843787855 | erot = 1.94318876795314 | epot = -12.2002862583696 | etot = -8.53011311163097 +481000 ekin = 1.70700474377776 | erot = 1.93430214048104 | epot = -12.1714199957112 | etot = -8.53011311145243 +482000 ekin = 1.68635525357164 | erot = 1.93116021407784 | epot = -12.1476285789408 | etot = -8.53011311129136 +483000 ekin = 1.66481678021318 | erot = 1.9365211816136 | epot = -12.1314510730077 | etot = -8.53011311118095 +484000 ekin = 1.6422770599313 | erot = 1.95232513146263 | epot = -12.1247153025367 | etot = -8.53011311114272 +485000 ekin = 1.619015620803 | erot = 1.97931073969716 | epot = -12.1284394716114 | etot = -8.53011311111128 +486000 ekin = 1.59577228279478 | erot = 2.01691499833533 | epot = -12.1428003923546 | etot = -8.53011311122449 +487000 ekin = 1.57269760731357 | erot = 2.06349128122684 | epot = -12.16630200002 | etot = -8.53011311147963 +488000 ekin = 1.54979615320087 | erot = 2.11629853286408 | epot = -12.1962077977383 | etot = -8.53011311167333 +489000 ekin = 1.52793571892999 | erot = 2.17194986393337 | epot = -12.2299986947161 | etot = -8.5301131118527 +490000 ekin = 1.50872304469661 | erot = 2.22662776560131 | epot = -12.2654639222937 | etot = -8.53011311199583 +491000 ekin = 1.49451121745273 | erot = 2.27632252256859 | epot = -12.3009468521205 | etot = -8.53011311209918 +492000 ekin = 1.48823109410857 | erot = 2.31702824482369 | epot = -12.3353724511152 | etot = -8.53011311218297 +493000 ekin = 1.4951831820869 | erot = 2.34597345237573 | epot = -12.3712697461163 | etot = -8.53011311165363 +494000 ekin = 1.51845501165305 | erot = 2.36107283299099 | epot = -12.4096409568393 | etot = -8.53011311219529 +495000 ekin = 1.55341225536275 | erot = 2.35806327093511 | epot = -12.4415886369885 | etot = -8.5301131106906 +496000 ekin = 1.60682048121588 | erot = 2.33406723049124 | epot = -12.4710008246463 | etot = -8.5301131129392 +497000 ekin = 1.66595753311319 | erot = 2.29001283524094 | epot = -12.4860834812872 | etot = -8.5301131129331 +498000 ekin = 1.73079985975399 | erot = 2.22455469202947 | epot = -12.4854676647277 | etot = -8.53011311294429 +499000 ekin = 1.79938231062206 | erot = 2.13975923972116 | epot = -12.4692546631759 | etot = -8.53011311283265 +500000 ekin = 1.864590788894 | erot = 2.04085817003559 | epot = -12.4355620715547 | etot = -8.53011311262514 +501000 ekin = 1.92273434829387 | erot = 1.93494769032325 | epot = -12.3877951508618 | etot = -8.53011311224467 +502000 ekin = 1.97166638933671 | erot = 1.83018302875813 | epot = -12.3319625299061 | etot = -8.53011311181124 +503000 ekin = 2.01030983362468 | erot = 1.73409537514378 | epot = -12.274518320111 | etot = -8.53011311134249 +504000 ekin = 2.03852387655111 | erot = 1.65386645968326 | epot = -12.2225034471818 | etot = -8.53011311094747 +505000 ekin = 2.0567214388878 | erot = 1.59516954319063 | epot = -12.1820040927721 | etot = -8.53011311069366 +506000 ekin = 2.0654132236812 | erot = 1.56133329123323 | epot = -12.1568596255387 | etot = -8.53011311062431 +507000 ekin = 2.06489683745696 | erot = 1.5529868320159 | epot = -12.1479967802301 | etot = -8.53011311075727 +508000 ekin = 2.05510409506943 | erot = 1.56796083678471 | epot = -12.1531780429361 | etot = -8.53011311108195 +509000 ekin = 2.03562755334453 | erot = 1.60146413116227 | epot = -12.167204796061 | etot = -8.5301131115542 +510000 ekin = 2.00592908360857 | erot = 1.64659845424657 | epot = -12.1826406499481 | etot = -8.53011311209294 +511000 ekin = 1.96569680010841 | erot = 1.69527026509092 | epot = -12.1910801777868 | etot = -8.53011311258751 +512000 ekin = 1.91525552529987 | erot = 1.73945419950455 | epot = -12.1848228377285 | etot = -8.53011311292405 +513000 ekin = 1.85587746892691 | erot = 1.77257277561938 | epot = -12.1585633575704 | etot = -8.53011311302411 +514000 ekin = 1.78983987133691 | erot = 1.79060149181125 | epot = -12.110554476023 | etot = -8.53011311287486 +515000 ekin = 1.7201712959039 | erot = 1.79254120106384 | epot = -12.0428256094973 | etot = -8.53011311252956 +516000 ekin = 1.65040042949212 | erot = 1.7804348091573 | epot = -11.9609483505847 | etot = -8.53011311193526 +517000 ekin = 1.5840406801366 | erot = 1.75852731252202 | epot = -11.8726811041166 | etot = -8.53011311145803 +518000 ekin = 1.52414481736526 | erot = 1.73170053428619 | epot = -11.7859584626037 | etot = -8.53011311095221 +519000 ekin = 1.4736679692459 | erot = 1.70507688462286 | epot = -11.7088579644883 | etot = -8.5301131106195 +520000 ekin = 1.43365378179093 | erot = 1.68280907302155 | epot = -11.6465759651473 | etot = -8.53011311033478 +521000 ekin = 1.40489785043186 | erot = 1.66827026613465 | epot = -11.6032812266512 | etot = -8.53011311008469 +522000 ekin = 1.38811259815129 | erot = 1.66372628765001 | epot = -11.5819519960218 | etot = -8.53011311022052 +523000 ekin = 1.38336778489754 | erot = 1.66945534863506 | epot = -11.5829362436293 | etot = -8.53011311009666 +524000 ekin = 1.3913126502426 | erot = 1.68543796398208 | epot = -11.6068637243459 | etot = -8.53011311012124 +525000 ekin = 1.41205700478085 | erot = 1.71025646512686 | epot = -11.6524265802503 | etot = -8.53011311034254 +526000 ekin = 1.44455820367828 | erot = 1.74084872886512 | epot = -11.715520043306 | etot = -8.53011311076257 +527000 ekin = 1.48642955052526 | erot = 1.77280714510033 | epot = -11.7893498069451 | etot = -8.53011311131948 +528000 ekin = 1.53418163870598 | erot = 1.80110112524649 | epot = -11.8653958758489 | etot = -8.53011311189648 +529000 ekin = 1.58386362601508 | erot = 1.82112172078969 | epot = -11.9350984591607 | etot = -8.53011311235592 +530000 ekin = 1.63189696415197 | erot = 1.82978202391273 | epot = -11.9917921006499 | etot = -8.53011311258521 +531000 ekin = 1.67581590192871 | erot = 1.82633306141955 | epot = -12.0322620756572 | etot = -8.53011311230891 +532000 ekin = 1.71585538236368 | erot = 1.8152091032606 | epot = -12.0611775978011 | etot = -8.53011311217683 +533000 ekin = 1.75284097660429 | erot = 1.80146596915312 | epot = -12.0844200576796 | etot = -8.53011311192222 +534000 ekin = 1.78745390743137 | erot = 1.7886931599987 | epot = -12.1062601791015 | etot = -8.53011311167139 +535000 ekin = 1.82065038126921 | erot = 1.7802759175367 | epot = -12.1310394103311 | etot = -8.53011311152523 +536000 ekin = 1.85299611868502 | erot = 1.77858522849865 | epot = -12.1616944587272 | etot = -8.53011311154351 +537000 ekin = 1.88407496144919 | erot = 1.7842808712656 | epot = -12.1984689444174 | etot = -8.53011311170263 +538000 ekin = 1.91279454454315 | erot = 1.79686892930563 | epot = -12.2397765856348 | etot = -8.53011311178604 +539000 ekin = 1.93839394839843 | erot = 1.81622314391844 | epot = -12.284730204236 | etot = -8.53011311191909 +540000 ekin = 1.95998962534122 | erot = 1.84168603210851 | epot = -12.3317887694937 | etot = -8.53011311204393 +541000 ekin = 1.97685104517971 | erot = 1.8723442627802 | epot = -12.3793084201316 | etot = -8.53011311217171 +542000 ekin = 1.98798216003657 | erot = 1.90711972836194 | epot = -12.4252150005635 | etot = -8.53011311216495 +543000 ekin = 1.99396475053246 | erot = 1.94557694619036 | epot = -12.4696548087837 | etot = -8.53011311206087 +544000 ekin = 1.99659195335123 | erot = 1.98768793525312 | epot = -12.5143930004997 | etot = -8.53011311189537 +545000 ekin = 1.99841939299989 | erot = 2.03351546469238 | epot = -12.5620479694254 | etot = -8.53011311173315 +546000 ekin = 2.00223379009079 | erot = 2.08278239430349 | epot = -12.6151292960425 | etot = -8.53011311164824 +547000 ekin = 2.01043375036443 | erot = 2.13441666464114 | epot = -12.6749635267018 | etot = -8.53011311169627 +548000 ekin = 2.0245414253266 | erot = 2.18636947292862 | epot = -12.7410240101681 | etot = -8.5301131119129 +549000 ekin = 2.04472650265624 | erot = 2.23524716352582 | epot = -12.8100867784639 | etot = -8.53011311228183 +550000 ekin = 2.06971706084401 | erot = 2.27669143350054 | epot = -12.876521607101 | etot = -8.53011311275642 +551000 ekin = 2.09694987343936 | erot = 2.30602592213695 | epot = -12.9330889088384 | etot = -8.53011311326205 +552000 ekin = 2.1228812376554 | erot = 2.31896388909875 | epot = -12.9719582404603 | etot = -8.53011311370618 +553000 ekin = 2.14351313995611 | erot = 2.31240753793797 | epot = -12.9860337918876 | etot = -8.53011311399348 +554000 ekin = 2.15523965908159 | erot = 2.28547313898784 | epot = -12.9708259121345 | etot = -8.53011311406508 +555000 ekin = 2.15534485411163 | erot = 2.23961985935309 | epot = -12.9250778273638 | etot = -8.53011311389909 +556000 ekin = 2.14242415869529 | erot = 2.17853141058563 | epot = -12.8510686828054 | etot = -8.53011311352449 +557000 ekin = 2.11652525560679 | erot = 2.10755901122257 | epot = -12.75419737984 | etot = -8.5301131130106 +558000 ekin = 2.07899262360386 | erot = 2.03287016334017 | epot = -12.6419758993878 | etot = -8.53011311244374 +559000 ekin = 2.03209525707211 | erot = 1.96055588826955 | epot = -12.5227642572441 | etot = -8.53011311190243 +560000 ekin = 1.97856970493465 | erot = 1.89593544894508 | epot = -12.4046182653117 | etot = -8.53011311143199 +561000 ekin = 1.92120586059386 | erot = 1.84318662679696 | epot = -12.2945055984625 | etot = -8.53011311107173 +562000 ekin = 1.86248053378004 | erot = 1.80525111362544 | epot = -12.197844758219 | etot = -8.53011311081349 +563000 ekin = 1.80440566029618 | erot = 1.78397358726431 | epot = -12.1184923582089 | etot = -8.53011311064843 +564000 ekin = 1.74859757239829 | erot = 1.78025486278517 | epot = -12.0589655457327 | etot = -8.53011311054927 +565000 ekin = 1.69697420507052 | erot = 1.79398971152847 | epot = -12.0210770271823 | etot = -8.53011311058327 +566000 ekin = 1.64969612949923 | erot = 1.8240502634005 | epot = -12.0038595036696 | etot = -8.53011311076992 +567000 ekin = 1.60592346389383 | erot = 1.86815174766682 | epot = -12.0041883226195 | etot = -8.53011311105886 +568000 ekin = 1.56447342355498 | erot = 1.92295106518469 | epot = -12.0175376000187 | etot = -8.53011311127902 +569000 ekin = 1.5249189399064 | erot = 1.98481672432871 | epot = -12.0398487760184 | etot = -8.53011311178333 +570000 ekin = 1.48563885354576 | erot = 2.0478979596709 | epot = -12.0636499254993 | etot = -8.53011311228265 +571000 ekin = 1.44514780819736 | erot = 2.10567642130719 | epot = -12.0809373422362 | etot = -8.53011311273169 +572000 ekin = 1.40265340711092 | erot = 2.15189441844465 | epot = -12.0846609385903 | etot = -8.53011311303474 +573000 ekin = 1.35831475976892 | erot = 2.18135236040197 | epot = -12.0697802333399 | etot = -8.53011311316902 +574000 ekin = 1.31325665398436 | erot = 2.19054857027259 | epot = -12.0339183373723 | etot = -8.53011311311537 +575000 ekin = 1.26941751353119 | erot = 2.17808969341363 | epot = -11.9776203199862 | etot = -8.53011311304134 +576000 ekin = 1.22896606046371 | erot = 2.14379444928078 | epot = -11.9028736225264 | etot = -8.53011311278191 +577000 ekin = 1.1939318542458 | erot = 2.08947552578693 | epot = -11.8135204923656 | etot = -8.53011311233291 +578000 ekin = 1.16652110217761 | erot = 2.01971345754074 | epot = -11.7163476715532 | etot = -8.53011311183482 +579000 ekin = 1.1485590785822 | erot = 1.94028096237221 | epot = -11.6189531523097 | etot = -8.53011311135534 +580000 ekin = 1.14121418715078 | erot = 1.85735567591289 | epot = -11.5286829740217 | etot = -8.53011311095804 +581000 ekin = 1.14478819464287 | erot = 1.77673557403154 | epot = -11.4516368793669 | etot = -8.53011311069244 +582000 ekin = 1.15860725309894 | erot = 1.70317164276424 | epot = -11.3918920064496 | etot = -8.5301131105864 +583000 ekin = 1.18104542316549 | erot = 1.63989823948895 | epot = -11.3510567732975 | etot = -8.53011311064311 +584000 ekin = 1.20969611011658 | erot = 1.58840206182349 | epot = -11.3282112827813 | etot = -8.53011311084127 +585000 ekin = 1.24168069892109 | erot = 1.54843600705662 | epot = -11.3202298171165 | etot = -8.53011311113879 +586000 ekin = 1.27405468400613 | erot = 1.51825728966608 | epot = -11.3224250851521 | etot = -8.53011311147993 +587000 ekin = 1.30424737194037 | erot = 1.49504623590991 | epot = -11.3294067196548 | etot = -8.53011311180455 +588000 ekin = 1.33045790147737 | erot = 1.47543949669353 | epot = -11.3360105102291 | etot = -8.53011311205818 +589000 ekin = 1.35193228855807 | erot = 1.45609131903373 | epot = -11.338136719795 | etot = -8.53011311220317 +590000 ekin = 1.36906373532047 | erot = 1.43416814795119 | epot = -11.3333449954962 | etot = -8.53011311222451 +591000 ekin = 1.38329049900968 | erot = 1.40769463797985 | epot = -11.3210982491223 | etot = -8.53011311213273 +592000 ekin = 1.396805266251 | erot = 1.37570509646141 | epot = -11.3026234746724 | etot = -8.53011311195998 +593000 ekin = 1.41212834899936 | erot = 1.33820418779995 | epot = -11.2804456485499 | etot = -8.53011311175062 +594000 ekin = 1.43162615781701 | erot = 1.29598641795047 | epot = -11.2577256873175 | etot = -8.53011311155 +595000 ekin = 1.45706677221587 | erot = 1.25039113233439 | epot = -11.2375710159443 | etot = -8.53011311139409 +596000 ekin = 1.48935058064536 | erot = 1.20330184638127 | epot = -11.2227655382613 | etot = -8.53011311123466 +597000 ekin = 1.52837107420443 | erot = 1.15683058607257 | epot = -11.2153147714756 | etot = -8.53011311119857 +598000 ekin = 1.57294993725619 | erot = 1.11287817710978 | epot = -11.2159412255837 | etot = -8.53011311121776 +599000 ekin = 1.62105272043967 | erot = 1.07333264838314 | epot = -11.2244984800949 | etot = -8.53011311127213 +600000 ekin = 1.67007785978922 | erot = 1.04007259181364 | epot = -11.2402635629416 | etot = -8.53011311133876 +601000 ekin = 1.71718069772722 | erot = 1.0149775707719 | epot = -11.2622713798956 | etot = -8.53011311139647 +602000 ekin = 1.75956754279139 | erot = 0.99992837746411 | epot = -11.2896090316937 | etot = -8.53011311143815 +603000 ekin = 1.79477210700428 | erot = 0.996719273891467 | epot = -11.3216044923485 | etot = -8.53011311145271 +604000 ekin = 1.82082157915429 | erot = 1.00697983034891 | epot = -11.3579145210169 | etot = -8.5301131115137 +605000 ekin = 1.83582223390883 | erot = 1.03147611611613 | epot = -11.3974114615132 | etot = -8.53011311148824 +606000 ekin = 1.83871408516499 | erot = 1.07115549981242 | epot = -11.439982696236 | etot = -8.5301131112586 +607000 ekin = 1.83011347633852 | erot = 1.12647121092001 | epot = -11.4866977985863 | etot = -8.53011311132778 +608000 ekin = 1.81023941949276 | erot = 1.19707781562292 | epot = -11.537430346519 | etot = -8.53011311140329 +609000 ekin = 1.77867265022505 | erot = 1.28228554240803 | epot = -11.5910713041181 | etot = -8.53011311148498 +610000 ekin = 1.73547793526389 | erot = 1.38091511478385 | epot = -11.6465061616115 | etot = -8.53011311156377 +611000 ekin = 1.68128247270621 | erot = 1.49134780300283 | epot = -11.7027433873325 | etot = -8.53011311162347 +612000 ekin = 1.61741095621286 | erot = 1.61161456404272 | epot = -11.7591386319015 | etot = -8.53011311164596 +613000 ekin = 1.54603198035631 | erot = 1.73948721912843 | epot = -11.8156323111056 | etot = -8.53011311162087 +614000 ekin = 1.47024512206181 | erot = 1.8724902221456 | epot = -11.872848455891 | etot = -8.53011311168358 +615000 ekin = 1.39417329365892 | erot = 2.00621352659441 | epot = -11.9304999319609 | etot = -8.53011311170756 +616000 ekin = 1.32190082986828 | erot = 2.13583847738475 | epot = -11.9878524190112 | etot = -8.53011311175813 +617000 ekin = 1.25724259787289 | erot = 2.25683214183905 | epot = -12.0441878515868 | etot = -8.53011311187485 +618000 ekin = 1.20346368462638 | erot = 2.36421640891954 | epot = -12.0977932056336 | etot = -8.53011311208768 +619000 ekin = 1.1627837357725 | erot = 2.45267600797282 | epot = -12.1455728561386 | etot = -8.53011311239324 +620000 ekin = 1.13605929309554 | erot = 2.51695592468145 | epot = -12.183128330526 | etot = -8.53011311274904 +621000 ekin = 1.12273498782525 | erot = 2.55258324879902 | epot = -12.2054313496935 | etot = -8.53011311306925 +622000 ekin = 1.12111468632864 | erot = 2.55686207165221 | epot = -12.2080898712278 | etot = -8.53011311324693 +623000 ekin = 1.12887388451623 | erot = 2.5298951115885 | epot = -12.1888821092945 | etot = -8.53011311318977 +624000 ekin = 1.14366711340987 | erot = 2.47526890170239 | epot = -12.1490491279694 | etot = -8.53011311285711 +625000 ekin = 1.1636533326709 | erot = 2.40007033438096 | epot = -12.093836779329 | etot = -8.53011311227714 +626000 ekin = 1.18777968891899 | erot = 2.31409540899725 | epot = -12.0319882094711 | etot = -8.53011311155485 +627000 ekin = 1.21575247624791 | erot = 2.22841508882612 | epot = -11.9742806758914 | etot = -8.53011311081738 +628000 ekin = 1.2477770134495 | erot = 2.15375689268861 | epot = -11.931647016327 | etot = -8.53011311018884 +629000 ekin = 1.28416743272501 | erot = 2.09907855914796 | epot = -11.9133591016357 | etot = -8.53011310976274 +630000 ekin = 1.32495360490945 | erot = 2.07058701615122 | epot = -11.9256537306572 | etot = -8.53011310959653 +631000 ekin = 1.36955506517005 | erot = 2.07123416092344 | epot = -11.9709023358059 | etot = -8.53011310971242 +632000 ekin = 1.4166041198013 | erot = 2.10067869857442 | epot = -12.0473959281377 | etot = -8.530113109762 +633000 ekin = 1.46471660335347 | erot = 2.15728920672483 | epot = -12.1521189203209 | etot = -8.53011311024257 +634000 ekin = 1.51164233306884 | erot = 2.2367775584158 | epot = -12.2785330023773 | etot = -8.53011311089267 +635000 ekin = 1.55431486763314 | erot = 2.33246650107505 | epot = -12.4168944815982 | etot = -8.53011311289006 +636000 ekin = 1.58749795609154 | erot = 2.4328941500499 | epot = -12.5505052200478 | etot = -8.53011311390632 +637000 ekin = 1.60559044462006 | erot = 2.52510908161638 | epot = -12.6608126409127 | etot = -8.53011311467626 +638000 ekin = 1.60593314362082 | erot = 2.60108258773354 | epot = -12.7371288464172 | etot = -8.53011311506288 +639000 ekin = 1.58800768941235 | erot = 2.6561269465598 | epot = -12.7742477510085 | etot = -8.53011311503639 +640000 ekin = 1.55357432529951 | erot = 2.68914087075556 | epot = -12.7728283107735 | etot = -8.53011311471843 +641000 ekin = 1.50594258809282 | erot = 2.70186118673738 | epot = -12.7379168890354 | etot = -8.53011311420525 +642000 ekin = 1.4493146246673 | erot = 2.69765625484718 | epot = -12.6770839931786 | etot = -8.53011311366408 +643000 ekin = 1.38808387570727 | erot = 2.68019687245386 | epot = -12.5983938613618 | etot = -8.53011311320068 +644000 ekin = 1.32616709545583 | erot = 2.65251028989558 | epot = -12.5087904982175 | etot = -8.53011311286604 +645000 ekin = 1.26675082972023 | erot = 2.61647581101387 | epot = -12.4133397533956 | etot = -8.53011311266147 +646000 ekin = 1.21233854698878 | erot = 2.5727411282426 | epot = -12.3151927877818 | etot = -8.53011311255044 +647000 ekin = 1.16530705825035 | erot = 2.52174625415196 | epot = -12.2171664245199 | etot = -8.53011311211762 +648000 ekin = 1.12796239478171 | erot = 2.46431327603586 | epot = -12.1223887830015 | etot = -8.53011311218397 +649000 ekin = 1.10135546654711 | erot = 2.39865320680352 | epot = -12.0301217854869 | etot = -8.53011311213631 +650000 ekin = 1.08691260033598 | erot = 2.32393477718293 | epot = -11.9409604894932 | etot = -8.5301131119743 +651000 ekin = 1.08628079617365 | erot = 2.24073961889261 | epot = -11.8571335268201 | etot = -8.53011311175385 +652000 ekin = 1.10075131989762 | erot = 2.15085977534316 | epot = -11.7817242068004 | etot = -8.53011311155963 +653000 ekin = 1.13059734564037 | erot = 2.05677047635677 | epot = -11.717480933456 | etot = -8.53011311145884 +654000 ekin = 1.17466906493285 | erot = 1.96105944319222 | epot = -11.6658416195931 | etot = -8.53011311146804 +655000 ekin = 1.23047347719944 | erot = 1.86606271803509 | epot = -11.6266493067855 | etot = -8.53011311155101 +656000 ekin = 1.29470000776986 | erot = 1.77378178163835 | epot = -11.5985949010552 | etot = -8.53011311164695 +657000 ekin = 1.36393161429671 | erot = 1.68598333614943 | epot = -11.5800280621511 | etot = -8.53011311170499 +658000 ekin = 1.46427470172726 | erot = 1.5177215741261 | epot = -11.5121093881332 | etot = -8.53011311227979 +659000 ekin = 1.64802750935634 | erot = 1.39327336691684 | epot = -11.5714140170961 | etot = -8.53011314082295 +660000 ekin = 1.73185850255149 | erot = 1.32954115948652 | epot = -11.5915127822348 | etot = -8.53011312019675 +661000 ekin = 1.80627684678466 | erot = 1.27623279770698 | epot = -11.6126227646805 | etot = -8.53011312018888 +662000 ekin = 1.87475382730263 | erot = 1.23350073993935 | epot = -11.6383676874372 | etot = -8.53011312019518 +663000 ekin = 1.93633534014241 | erot = 1.2017144119124 | epot = -11.6681628722826 | etot = -8.53011312022775 +664000 ekin = 1.99014964299795 | erot = 1.18083533499367 | epot = -11.7010980982835 | etot = -8.53011312029191 +665000 ekin = 2.03529479419155 | erot = 1.17046521672532 | epot = -11.7358731313024 | etot = -8.53011312038551 +666000 ekin = 2.07079068065876 | erot = 1.16992318050786 | epot = -11.7708269816687 | etot = -8.53011312050209 +667000 ekin = 2.09559163007541 | erot = 1.1783355345629 | epot = -11.8040402852701 | etot = -8.53011312063184 +668000 ekin = 2.10864748670405 | erot = 1.19472204260561 | epot = -11.8334826500739 | etot = -8.53011312076428 +669000 ekin = 2.10899520332087 | erot = 1.21806343010287 | epot = -11.8571717543145 | etot = -8.53011312089073 +670000 ekin = 2.09586141353625 | erot = 1.24733872817599 | epot = -11.8733132627168 | etot = -8.5301131210046 +671000 ekin = 2.06876278708906 | erot = 1.28153124625808 | epot = -11.880407154448 | etot = -8.53011312110084 +672000 ekin = 2.0276059501653 | erot = 1.3196174560483 | epot = -11.8773365273852 | etot = -8.53011312117159 +673000 ekin = 1.97280574594745 | erot = 1.36056605412265 | epot = -11.8634849212729 | etot = -8.53011312120279 +674000 ekin = 1.90544539353419 | erot = 1.40337348376535 | epot = -11.8389319984731 | etot = -8.53011312117355 +675000 ekin = 1.82748035867474 | erot = 1.44714139190333 | epot = -11.8047348716393 | etot = -8.53011312106128 +676000 ekin = 1.74193854031676 | erot = 1.49116973847737 | epot = -11.7632213996459 | etot = -8.53011312085182 +677000 ekin = 1.65301515487123 | erot = 1.53501856941789 | epot = -11.7181468448415 | etot = -8.53011312055241 +678000 ekin = 1.56597364723133 | erot = 1.57850581645678 | epot = -11.6745925833905 | etot = -8.5301131197024 +679000 ekin = 1.48964066739432 | erot = 1.62216732403317 | epot = -11.6419211112285 | etot = -8.53011311980098 +680000 ekin = 1.4147411199256 | erot = 1.66316827970309 | epot = -11.6080225227317 | etot = -8.53011312310305 +681000 ekin = 1.3875618080588 | erot = 1.70006441988288 | epot = -11.6177393496906 | etot = -8.53011312174889 +682000 ekin = 1.41176839058291 | erot = 1.74149456084656 | epot = -11.6833760731068 | etot = -8.53011312167729 +683000 ekin = 1.43478590176895 | erot = 1.78362921085527 | epot = -11.7485282340794 | etot = -8.53011312145515 +684000 ekin = 1.47724360908045 | erot = 1.82441599451412 | epot = -11.8317727257719 | etot = -8.53011312217729 +685000 ekin = 1.53305607829824 | erot = 1.86370343685993 | epot = -11.926872637478 | etot = -8.53011312231985 +686000 ekin = 1.59999203694875 | erot = 1.9011732086841 | epot = -12.0312783681585 | etot = -8.53011312252567 +687000 ekin = 1.67585532676464 | erot = 1.93616514337617 | epot = -12.1421335928733 | etot = -8.53011312273246 +688000 ekin = 1.75824359228375 | erot = 1.96747116979292 | epot = -12.2558278850981 | etot = -8.53011312302143 +689000 ekin = 1.84428806108725 | erot = 1.99331990890081 | epot = -12.3677210933695 | etot = -8.53011312338147 +690000 ekin = 1.93038830486633 | erot = 2.01163201955911 | epot = -12.4721334481869 | etot = -8.53011312376144 +691000 ekin = 2.0124388123945 | erot = 2.02053622467935 | epot = -12.5630881611624 | etot = -8.53011312408858 +692000 ekin = 2.08628029306208 | erot = 2.01896054468879 | epot = -12.6353539620508 | etot = -8.53011312429993 +693000 ekin = 2.14819565615959 | erot = 2.00704872932862 | epot = -12.6853575098564 | etot = -8.53011312436814 +694000 ekin = 2.19527915053153 | erot = 1.98620471484385 | epot = -12.7115969896857 | etot = -8.5301131243103 +695000 ekin = 2.22558662018778 | erot = 1.95872876713241 | epot = -12.7144285114969 | etot = -8.53011312417675 +696000 ekin = 2.23807939045553 | erot = 1.92719459918016 | epot = -12.6953871136602 | etot = -8.53011312402447 +697000 ekin = 2.23245491258329 | erot = 1.89382427550433 | epot = -12.6563923119805 | etot = -8.5301131238929 +698000 ekin = 2.2089816604532 | erot = 1.8600944710324 | epot = -12.5991892552706 | etot = -8.53011312378496 +699000 ekin = 2.16842192914749 | erot = 1.82670876840315 | epot = -12.5252438212447 | etot = -8.53011312369402 +700000 ekin = 2.1120671807926 | erot = 1.79377149364922 | epot = -12.4359517980202 | etot = -8.53011312357841 +701000 ekin = 2.04183510229625 | erot = 1.76109647800035 | epot = -12.3330447037266 | etot = -8.53011312342996 +702000 ekin = 1.96030636909966 | erot = 1.72840134028024 | epot = -12.2188208326276 | etot = -8.5301131232477 +703000 ekin = 1.87071986577536 | erot = 1.6952969552183 | epot = -12.0961299440358 | etot = -8.53011312304212 +704000 ekin = 1.77689930889829 | erot = 1.66110577654282 | epot = -11.9681182082892 | etot = -8.53011312284807 +705000 ekin = 1.68305722563238 | erot = 1.62461573120443 | epot = -11.8377860795203 | etot = -8.53011312268345 +706000 ekin = 1.59370733728226 | erot = 1.58419230641528 | epot = -11.7080127662202 | etot = -8.5301131225227 +707000 ekin = 1.51408760176651 | erot = 1.53852435758473 | epot = -11.5827250817869 | etot = -8.53011312243563 +708000 ekin = 1.44811612149248 | erot = 1.48556130219114 | epot = -11.4637905459439 | etot = -8.53011312226029 +709000 ekin = 1.39918507089688 | erot = 1.42450216554722 | epot = -11.3538003584281 | etot = -8.53011312198401 +710000 ekin = 1.37013904497115 | erot = 1.35650265897742 | epot = -11.256754825589 | etot = -8.53011312164041 +711000 ekin = 1.36293784709674 | erot = 1.28452294872962 | epot = -11.1775739171295 | etot = -8.53011312130316 +712000 ekin = 1.37810571333588 | erot = 1.2127592676919 | epot = -11.1209781019676 | etot = -8.53011312093986 +713000 ekin = 1.41539111505309 | erot = 1.14625285129577 | epot = -11.0917570870448 | etot = -8.53011312069598 +714000 ekin = 1.47330237309178 | erot = 1.09011154670301 | epot = -11.0935270405112 | etot = -8.53011312071644 +715000 ekin = 1.54871417395516 | erot = 1.04700633006755 | epot = -11.1258336248975 | etot = -8.5301131208748 +716000 ekin = 1.63763638282486 | erot = 1.01816315231564 | epot = -11.1859126562753 | etot = -8.53011312113476 +717000 ekin = 1.73566547227376 | erot = 1.00365944746866 | epot = -11.2694380412044 | etot = -8.53011312146196 +718000 ekin = 1.83830978286523 | erot = 1.00261452541088 | epot = -11.3710374301057 | etot = -8.53011312182958 +719000 ekin = 1.94121801684452 | erot = 1.0133761809921 | epot = -11.4847073200566 | etot = -8.53011312221999 +720000 ekin = 2.04031989968954 | erot = 1.03367563292332 | epot = -11.604108655233 | etot = -8.53011312262012 +721000 ekin = 2.13191426653015 | erot = 1.06076519451637 | epot = -11.722792584063 | etot = -8.53011312301647 +722000 ekin = 2.21272563481609 | erot = 1.09108188128938 | epot = -11.8339206397532 | etot = -8.53011312364771 +723000 ekin = 2.2798049753879 | erot = 1.11988309830396 | epot = -11.929801197716 | etot = -8.53011312402416 +724000 ekin = 2.3307445888961 | erot = 1.14401404987743 | epot = -12.0048717630069 | etot = -8.5301131242334 +725000 ekin = 2.36404026188201 | erot = 1.16137515756009 | epot = -12.0555285437483 | etot = -8.53011312430622 +726000 ekin = 2.37921817082508 | erot = 1.17112079794218 | epot = -12.0804520929998 | etot = -8.53011312423249 +727000 ekin = 2.37683377543891 | erot = 1.17363131591717 | epot = -12.0805782153761 | etot = -8.53011312402005 +728000 ekin = 2.35838505906028 | erot = 1.17045679634781 | epot = -12.0589549791114 | etot = -8.53011312370335 +729000 ekin = 2.32610613432665 | erot = 1.16404528413303 | epot = -12.0202645417809 | etot = -8.53011312332125 +730000 ekin = 2.28270056428477 | erot = 1.15738479164984 | epot = -11.9701984788577 | etot = -8.53011312292305 +731000 ekin = 2.23120367719957 | erot = 1.15355872123693 | epot = -11.9148755209369 | etot = -8.53011312250044 +732000 ekin = 2.17470227950519 | erot = 1.15522777871328 | epot = -11.860043180425 | etot = -8.53011312220656 +733000 ekin = 2.11571523135208 | erot = 1.16431239937464 | epot = -11.8101407526929 | etot = -8.5301131219662 +734000 ekin = 2.05656428237398 | erot = 1.18217764585023 | epot = -11.7688550500147 | etot = -8.53011312179045 +735000 ekin = 1.99938712969537 | erot = 1.20940907181223 | epot = -11.738909323183 | etot = -8.5301131216754 +736000 ekin = 1.94615450236175 | erot = 1.24582378056569 | epot = -11.7220914045417 | etot = -8.53011312161425 +737000 ekin = 1.89868408610683 | erot = 1.29054728244519 | epot = -11.7193444901531 | etot = -8.53011312160107 +738000 ekin = 1.85863300402756 | erot = 1.34211072230266 | epot = -11.7308568479626 | etot = -8.53011312163242 +739000 ekin = 1.82745784099844 | erot = 1.39854613746744 | epot = -11.7561171001749 | etot = -8.53011312170898 +740000 ekin = 1.80633906933064 | erot = 1.45733644211004 | epot = -11.7937886333365 | etot = -8.53011312189581 +741000 ekin = 1.79607780005903 | erot = 1.51536575546117 | epot = -11.8415566775994 | etot = -8.53011312207919 +742000 ekin = 1.79696493224339 | erot = 1.56951628226599 | epot = -11.8965943368904 | etot = -8.53011312238097 +743000 ekin = 1.80846594326523 | erot = 1.61633044640747 | epot = -11.9549095123576 | etot = -8.53011312268487 +744000 ekin = 1.82931777590634 | erot = 1.6524932345571 | epot = -12.0119241334793 | etot = -8.53011312301591 +745000 ekin = 1.85761408803469 | erot = 1.67511504715363 | epot = -12.0628422585281 | etot = -8.53011312333981 +746000 ekin = 1.89090050882572 | erot = 1.68206656303043 | epot = -12.103080195468 | etot = -8.5301131236118 +747000 ekin = 1.9264040178908 | erot = 1.67240004235613 | epot = -12.1289171840346 | etot = -8.53011312378763 +748000 ekin = 1.9613314590417 | erot = 1.64668719348782 | epot = -12.1381317763653 | etot = -8.53011312383578 +749000 ekin = 1.99318478286464 | erot = 1.60714989959232 | epot = -12.1304478062039 | etot = -8.53011312374693 +750000 ekin = 2.02003557888993 | erot = 1.55750382541237 | epot = -12.1076525278393 | etot = -8.53011312353702 +751000 ekin = 2.04071538032199 | erot = 1.50252212966086 | epot = -12.0733506332239 | etot = -8.53011312324101 +752000 ekin = 2.05490285135359 | erot = 1.44741474333511 | epot = -12.0324307175925 | etot = -8.53011312290377 +753000 ekin = 2.06311311775271 | erot = 1.3971776121172 | epot = -11.9904038524337 | etot = -8.53011312256377 +754000 ekin = 2.06660147047687 | erot = 1.35603065035366 | epot = -11.9527452431008 | etot = -8.5301131222703 +755000 ekin = 2.06719659822953 | erot = 1.32693138054303 | epot = -11.9242411008154 | etot = -8.53011312204286 +756000 ekin = 2.06710369978537 | erot = 1.31139881402575 | epot = -11.9086156357105 | etot = -8.53011312189937 +757000 ekin = 2.06866724412146 | erot = 1.30946252818078 | epot = -11.9082428937971 | etot = -8.53011312149487 +758000 ekin = 2.07499396289555 | erot = 1.32035089933049 | epot = -11.925457983801 | etot = -8.53011312157492 +759000 ekin = 2.08841045512732 | erot = 1.34191093709598 | epot = -11.9604345139953 | etot = -8.53011312177199 +760000 ekin = 2.10963645106986 | erot = 1.37032699692581 | epot = -12.010076570064 | etot = -8.53011312206832 +761000 ekin = 2.13857799100674 | erot = 1.40109303383798 | epot = -12.0697841472741 | etot = -8.53011312242933 +762000 ekin = 2.17432662716976 | erot = 1.42956057103018 | epot = -12.1340003210081 | etot = -8.5301131228082 +763000 ekin = 2.21530334450661 | erot = 1.45159579146069 | epot = -12.1970122591061 | etot = -8.5301131231388 +764000 ekin = 2.25988007752543 | erot = 1.46444731772858 | epot = -12.254440517812 | etot = -8.53011312255798 +765000 ekin = 2.30943589560879 | erot = 1.46853530581777 | epot = -12.3080843240095 | etot = -8.53011312258293 +766000 ekin = 2.3633228118817 | erot = 1.46534946814755 | epot = -12.3587854025141 | etot = -8.53011312248485 +767000 ekin = 2.42035196936083 | erot = 1.45783003510621 | epot = -12.4082951267659 | etot = -8.53011312229886 +768000 ekin = 2.47581566549893 | erot = 1.44854904097506 | epot = -12.4544778289231 | etot = -8.5301131224491 +769000 ekin = 2.52363299147821 | erot = 1.44004118154502 | epot = -12.4937872952733 | etot = -8.53011312225009 +770000 ekin = 2.5627053313779 | erot = 1.43704014073028 | epot = -12.5298585942135 | etot = -8.53011312210536 +771000 ekin = 2.59209730118586 | erot = 1.44343459838975 | epot = -12.5656450216748 | etot = -8.53011312209923 +772000 ekin = 2.61072906205615 | erot = 1.46130008819838 | epot = -12.6021422725622 | etot = -8.5301131223077 +773000 ekin = 2.61709469192326 | erot = 1.49008956150967 | epot = -12.6372973762101 | etot = -8.53011312277716 +774000 ekin = 2.60909645670254 | erot = 1.5261853113325 | epot = -12.6653948915257 | etot = -8.53011312349066 +775000 ekin = 2.584180757009 | erot = 1.56310881845028 | epot = -12.6774026997703 | etot = -8.53011312431102 +776000 ekin = 2.54009174823966 | erot = 1.59267184116151 | epot = -12.6628767144439 | etot = -8.53011312504277 +777000 ekin = 2.47580451030283 | erot = 1.60710708457714 | epot = -12.6130247202665 | etot = -8.53011312538657 +778000 ekin = 2.39287500137842 | erot = 1.60165568861311 | epot = -12.5246438151158 | etot = -8.53011312512425 +779000 ekin = 2.29635110868226 | erot = 1.5765511430474 | epot = -12.4030153759893 | etot = -8.53011312425959 +780000 ekin = 2.19432865474743 | erot = 1.53718068401753 | epot = -12.2616224618442 | etot = -8.53011312307929 +781000 ekin = 2.09599445125154 | erot = 1.49202506834476 | epot = -12.1181326416448 | etot = -8.53011312204848 +782000 ekin = 2.01067959043123 | erot = 1.44954049911078 | epot = -11.9903332111645 | etot = -8.53011312162245 +783000 ekin = 1.94134953217387 | erot = 1.41422212236663 | epot = -11.8856847763031 | etot = -8.53011312176256 +784000 ekin = 1.88557673989061 | erot = 1.38612068272764 | epot = -11.8018105449286 | etot = -8.53011312231031 +785000 ekin = 1.83821251587275 | erot = 1.36190678413453 | epot = -11.7302324229957 | etot = -8.53011312298836 +786000 ekin = 1.79361791902195 | erot = 1.3366529467747 | epot = -11.6603839893359 | etot = -8.53011312353925 +787000 ekin = 1.74765651996289 | erot = 1.30572681394152 | epot = -11.5834964576949 | etot = -8.53011312379047 +788000 ekin = 1.69893980452203 | erot = 1.26627175388825 | epot = -11.4953246820696 | etot = -8.53011312365928 +789000 ekin = 1.64926102869428 | erot = 1.21811104683314 | epot = -11.3974851987599 | etot = -8.53011312323247 +790000 ekin = 1.60278391126891 | erot = 1.16409864375872 | epot = -11.2969956774418 | etot = -8.53011312241422 +791000 ekin = 1.56615980925356 | erot = 1.10959117743484 | epot = -11.20586410814 | etot = -8.5301131214516 +792000 ekin = 1.54703734323363 | erot = 1.0614254777043 | epot = -11.1385759414963 | etot = -8.53011312055839 +793000 ekin = 1.55198521111592 | erot = 1.02650367068198 | epot = -11.1086020017441 | etot = -8.5301131199462 +794000 ekin = 1.58477896413844 | erot = 1.01030347984465 | epot = -11.1251955637415 | etot = -8.53011311975843 +795000 ekin = 1.64530503793388 | erot = 1.01579950553846 | epot = -11.1912176634959 | etot = -8.53011312002353 +796000 ekin = 1.72945610306576 | erot = 1.04308507627236 | epot = -11.3026542999965 | etot = -8.5301131206584 +797000 ekin = 1.8300109951507 | erot = 1.08968689110058 | epot = -11.4498110077628 | etot = -8.53011312151148 +798000 ekin = 1.93812374531718 | erot = 1.15131252106377 | epot = -11.6195493888024 | etot = -8.53011312242143 +799000 ekin = 2.04497054169758 | erot = 1.22278827270361 | epot = -11.797871937632 | etot = -8.53011312323085 +800000 ekin = 2.14336798475252 | erot = 1.29926771176965 | epot = -11.9727488204909 | etot = -8.5301131239687 +801000 ekin = 2.22727301807979 | erot = 1.37533047828101 | epot = -12.1327166209271 | etot = -8.5301131245663 +802000 ekin = 2.29233025372697 | erot = 1.44569167637999 | epot = -12.2681350551068 | etot = -8.53011312499983 +803000 ekin = 2.33601370068831 | erot = 1.50574813525576 | epot = -12.371874961204 | etot = -8.53011312525998 +804000 ekin = 2.35746789191767 | erot = 1.55190067908611 | epot = -12.4394816963551 | etot = -8.53011312535132 +805000 ekin = 2.35725821080623 | erot = 1.58176758445941 | epot = -12.4691389205536 | etot = -8.53011312528795 +806000 ekin = 2.33708958180946 | erot = 1.59429980420671 | epot = -12.4615025111012 | etot = -8.53011312508503 +807000 ekin = 2.29933748330018 | erot = 1.58976408842282 | epot = -12.4192146966084 | etot = -8.53011312488541 +808000 ekin = 2.24664197363816 | erot = 1.56989950315781 | epot = -12.3466546012147 | etot = -8.53011312441874 +809000 ekin = 2.18253497981478 | erot = 1.53842514359824 | epot = -12.2510732472497 | etot = -8.53011312383664 +810000 ekin = 2.11065804207247 | erot = 1.50058136871252 | epot = -12.1413525344396 | etot = -8.53011312365459 +811000 ekin = 2.03314489472902 | erot = 1.46124027743061 | epot = -12.0244982952586 | etot = -8.53011312309894 +812000 ekin = 1.95235452668751 | erot = 1.42640454805233 | epot = -11.9088721973062 | etot = -8.53011312256636 +813000 ekin = 1.87042476526723 | erot = 1.40255580939367 | epot = -11.8030936967812 | etot = -8.53011312212027 +814000 ekin = 1.78881788399355 | erot = 1.39558114785454 | epot = -11.7145121536541 | etot = -8.53011312180602 +815000 ekin = 1.70830262134635 | erot = 1.4100640930887 | epot = -11.6484798360723 | etot = -8.53011312163725 +816000 ekin = 1.62913132400324 | erot = 1.44882680731072 | epot = -11.6080712529127 | etot = -8.53011312159876 +817000 ekin = 1.55135581922497 | erot = 1.51275412297016 | epot = -11.5942230638573 | etot = -8.5301131216622 +818000 ekin = 1.47515646825142 | erot = 1.6008108113956 | epot = -11.6060804014516 | etot = -8.53011312180456 +819000 ekin = 1.40105599041545 | erot = 1.71014259914793 | epot = -11.6413117115776 | etot = -8.53011312201426 +820000 ekin = 1.32995993550557 | erot = 1.83623765526334 | epot = -11.6963107130513 | etot = -8.53011312228234 +821000 ekin = 1.2630652535206 | erot = 1.97322574610967 | epot = -11.7664041222185 | etot = -8.53011312258819 +822000 ekin = 1.20173310116966 | erot = 2.11438661283038 | epot = -11.8462328368969 | etot = -8.53011312289682 +823000 ekin = 1.14740078104478 | erot = 2.25282523514708 | epot = -11.9303391393603 | etot = -8.53011312316844 +824000 ekin = 1.10154739191426 | erot = 2.38216838202414 | epot = -12.0138288973085 | etot = -8.53011312337014 +825000 ekin = 1.06568617705835 | erot = 2.49713206510535 | epot = -12.092931365647 | etot = -8.53011312348325 +826000 ekin = 1.04135225336083 | erot = 2.59387442829393 | epot = -12.1653398051589 | etot = -8.53011312350415 +827000 ekin = 1.03006907531184 | erot = 2.67011598054695 | epot = -12.2302981793023 | etot = -8.53011312344346 +828000 ekin = 1.03328978433061 | erot = 2.7250538960879 | epot = -12.2884568037396 | etot = -8.5301131233211 +829000 ekin = 1.05231294058107 | erot = 2.75912544459229 | epot = -12.341551508337 | etot = -8.53011312316364 +830000 ekin = 1.08816877277396 | erot = 2.7736892067486 | epot = -12.3919711025229 | etot = -8.53011312300031 +831000 ekin = 1.14147021990776 | erot = 2.77068822986241 | epot = -12.4422715726318 | etot = -8.53011312286164 +832000 ekin = 1.21222920791932 | erot = 2.75233425305209 | epot = -12.4946765837488 | etot = -8.53011312277737 +833000 ekin = 1.29965444895282 | erot = 2.72082561150348 | epot = -12.5505931832315 | etot = -8.53011312277522 +834000 ekin = 1.40196412283888 | erot = 2.67809188939794 | epot = -12.6101691351166 | etot = -8.53011312287981 +835000 ekin = 1.51625524422594 | erot = 2.62555987056327 | epot = -12.6719282378969 | etot = -8.53011312310766 +836000 ekin = 1.63847039448776 | erot = 2.56396340705378 | epot = -12.7325469250018 | etot = -8.53011312346027 +837000 ekin = 1.76350003262958 | erot = 2.49326751324379 | epot = -12.7868806697862 | etot = -8.53011312391279 +838000 ekin = 1.88545581844262 | erot = 2.4128270613012 | epot = -12.8283960041408 | etot = -8.53011312439698 +839000 ekin = 1.99811239255192 | erot = 2.32192717669508 | epot = -12.8501526940733 | etot = -8.53011312482625 +840000 ekin = 2.09569613384735 | erot = 2.22044440704456 | epot = -12.8462536659563 | etot = -8.53011312506442 +841000 ekin = 2.173725264614 | erot = 2.10989077512463 | epot = -12.8137291647372 | etot = -8.53011312499862 +842000 ekin = 2.22978701493361 | erot = 1.99424893646548 | epot = -12.7541490759721 | etot = -8.53011312457298 +843000 ekin = 2.26403143583444 | erot = 1.88022583103963 | epot = -12.6743703906942 | etot = -8.53011312382014 +844000 ekin = 2.27916623055503 | erot = 1.77673401947053 | epot = -12.5860133728853 | etot = -8.53011312285977 +845000 ekin = 2.27988872469615 | erot = 1.69367250745041 | epot = -12.5036743540158 | etot = -8.53011312186927 +846000 ekin = 2.27183600933847 | erot = 1.64035007879627 | epot = -12.4422992091798 | etot = -8.5301131210451 +847000 ekin = 2.26027572823778 | erot = 1.62396723409051 | epot = -12.4143560828578 | etot = -8.53011312052946 +848000 ekin = 2.24926761309835 | erot = 1.64823314900325 | epot = -12.4276138825195 | etot = -8.53011312041792 +849000 ekin = 2.24093049969823 | erot = 1.71271918694617 | epot = -12.4837628073727 | etot = -8.5301131207283 +850000 ekin = 2.2352863097863 | erot = 1.81271493778336 | epot = -12.5781143689823 | etot = -8.53011312141266 +851000 ekin = 2.23059418786245 | erot = 1.9395861038207 | epot = -12.7002934140546 | etot = -8.53011312237144 +852000 ekin = 2.22400796085368 | erot = 2.08159933079985 | epot = -12.8357204150204 | etot = -8.53011312336684 +853000 ekin = 2.21277994501012 | erot = 2.22526716127566 | epot = -12.9681602307897 | etot = -8.53011312450391 +854000 ekin = 2.19416370963483 | erot = 2.35673636871339 | epot = -13.0810132037864 | etot = -8.53011312543816 +855000 ekin = 2.16598116515685 | erot = 2.46372761523239 | epot = -13.1598219064261 | etot = -8.53011312603689 +856000 ekin = 2.12753272379751 | erot = 2.53738513629609 | epot = -13.1950309863236 | etot = -8.53011312623 +857000 ekin = 2.07957021479449 | erot = 2.57336411908054 | epot = -13.1830474599009 | etot = -8.53011312602585 +858000 ekin = 2.02398845902938 | erot = 2.57205351918814 | epot = -13.1261551037142 | etot = -8.53011312549671 +859000 ekin = 1.96347606559006 | erot = 2.53830132905375 | epot = -13.0318905194401 | etot = -8.5301131247963 +860000 ekin = 1.90079123526298 | erot = 2.47952673179557 | epot = -12.9104310911536 | etot = -8.53011312409506 +861000 ekin = 1.83808336624989 | erot = 2.40350575732642 | epot = -12.7717022470392 | etot = -8.53011312346292 +862000 ekin = 1.77692269648157 | erot = 2.31773605216886 | epot = -12.6247718716174 | etot = -8.53011312296695 +863000 ekin = 1.71824491583397 | erot = 2.22850238050143 | epot = -12.476860418958 | etot = -8.53011312262258 +864000 ekin = 1.66247784195313 | erot = 2.1404774839969 | epot = -12.3330684483573 | etot = -8.53011312240726 +865000 ekin = 1.60977147001079 | erot = 2.05677487410831 | epot = -12.1966594663994 | etot = -8.53011312228031 +866000 ekin = 1.56023542790143 | erot = 1.97927297432476 | epot = -12.0696215244265 | etot = -8.53011312220029 +867000 ekin = 1.51411625156317 | erot = 1.90904243447512 | epot = -11.9532718081708 | etot = -8.5301131221325 +868000 ekin = 1.47188909914546 | erot = 1.84677021419571 | epot = -11.8487724353921 | etot = -8.5301131220509 +869000 ekin = 1.43450342552722 | erot = 1.79302433226931 | epot = -11.7576408797363 | etot = -8.53011312193975 +870000 ekin = 1.40309125561533 | erot = 1.74850970129618 | epot = -11.681714078727 | etot = -8.53011312181552 +871000 ekin = 1.37958721285951 | erot = 1.7144026390927 | epot = -11.6241029735179 | etot = -8.53011312156574 +872000 ekin = 1.36659086817592 | erot = 1.6914610233121 | epot = -11.5881650131805 | etot = -8.53011312169251 +873000 ekin = 1.36373253535392 | erot = 1.68047336442592 | epot = -11.5743190214342 | etot = -8.53011312165436 +874000 ekin = 1.37056306919445 | erot = 1.68272728104334 | epot = -11.5834034718922 | etot = -8.53011312165442 +875000 ekin = 1.38641922307153 | erot = 1.69919412007513 | epot = -11.6157264648621 | etot = -8.53011312171546 +876000 ekin = 1.41041928728016 | erot = 1.7300272312922 | epot = -11.6705596404538 | etot = -8.53011312188148 +877000 ekin = 1.44135762460335 | erot = 1.77412255951791 | epot = -11.7455933062268 | etot = -8.53011312210553 +878000 ekin = 1.47769632420485 | erot = 1.8298968923088 | epot = -11.8377063388812 | etot = -8.53011312236755 +879000 ekin = 1.51786971942077 | erot = 1.89513519879109 | epot = -11.9431180408563 | etot = -8.53011312264443 +880000 ekin = 1.56043024315676 | erot = 1.96714021036355 | epot = -12.057683576443 | etot = -8.53011312292266 +881000 ekin = 1.60413749602127 | erot = 2.04284304203179 | epot = -12.1770936612538 | etot = -8.53011312320076 +882000 ekin = 1.64798530770388 | erot = 2.11880523092398 | epot = -12.2969036621429 | etot = -8.53011312351505 +883000 ekin = 1.69122698489641 | erot = 2.1909880115382 | epot = -12.4123281202516 | etot = -8.53011312381701 +884000 ekin = 1.73324713427492 | erot = 2.2551355567814 | epot = -12.5184958151774 | etot = -8.53011312412103 +885000 ekin = 1.77353313460965 | erot = 2.30696174261745 | epot = -12.6106080016274 | etot = -8.53011312440027 +886000 ekin = 1.81168812336169 | erot = 2.34253084478391 | epot = -12.6843320927583 | etot = -8.53011312461273 +887000 ekin = 1.84747843479067 | erot = 2.35884841145035 | epot = -12.7364399709521 | etot = -8.53011312471107 +888000 ekin = 1.88090055110488 | erot = 2.35429714150869 | epot = -12.7653108178208 | etot = -8.5301131252072 +889000 ekin = 1.91199067531012 | erot = 2.32652877034522 | epot = -12.7686325706498 | etot = -8.53011312499449 +890000 ekin = 1.94125303802836 | erot = 2.27732909890954 | epot = -12.7486952615258 | etot = -8.53011312458792 +891000 ekin = 1.96982663210601 | erot = 2.21178980993948 | epot = -12.7117295661116 | etot = -8.53011312406609 +892000 ekin = 1.99917310251531 | erot = 2.13642241817651 | epot = -12.6657086442298 | etot = -8.53011312353799 +893000 ekin = 2.03065310422525 | erot = 2.05798315744505 | epot = -12.6187493847851 | etot = -8.53011312311476 +894000 ekin = 2.06504907980253 | erot = 1.98231723802983 | epot = -12.5774794407153 | etot = -8.53011312288296 +895000 ekin = 2.10217018399877 | erot = 1.91347939812078 | epot = -12.5457627050049 | etot = -8.5301131228854 +896000 ekin = 2.14066929411878 | erot = 1.85328312217968 | epot = -12.5240655392598 | etot = -8.53011312296133 +897000 ekin = 2.17888182063151 | erot = 1.80140384590578 | epot = -12.5103987898324 | etot = -8.5301131232951 +898000 ekin = 2.21472564829072 | erot = 1.7559491048214 | epot = -12.500787876807 | etot = -8.53011312369491 +899000 ekin = 2.24569847688266 | erot = 1.71401610888441 | epot = -12.4898277098273 | etot = -8.53011312406028 +900000 ekin = 2.26993925540951 | erot = 1.67248576849309 | epot = -12.4725381482042 | etot = -8.53011312430161 +901000 ekin = 2.28606210288977 | erot = 1.62859738727612 | epot = -12.4447726153278 | etot = -8.53011312516187 +902000 ekin = 2.29042230833931 | erot = 1.57932532021181 | epot = -12.3998607538154 | etot = -8.53011312526431 +903000 ekin = 2.28273813411885 | erot = 1.52313711842009 | epot = -12.3359883777437 | etot = -8.53011312520473 +904000 ekin = 2.26413659223255 | erot = 1.45995102712811 | epot = -12.2542007443878 | etot = -8.53011312502713 +905000 ekin = 2.23616199952034 | erot = 1.39088148159727 | epot = -12.1571566059059 | etot = -8.5301131247883 +906000 ekin = 2.20025203975427 | erot = 1.31795883314273 | epot = -12.048323997428 | etot = -8.53011312453098 +907000 ekin = 2.15741247687551 | erot = 1.24385993298354 | epot = -11.9313855341255 | etot = -8.53011312426642 +908000 ekin = 2.10821372460307 | erot = 1.17175804307284 | epot = -11.8100848916 | etot = -8.5301131239241 +909000 ekin = 2.05339597656793 | erot = 1.10523613714342 | epot = -11.6887452373131 | etot = -8.53011312360174 +910000 ekin = 1.99437388636401 | erot = 1.04840591871054 | epot = -11.5728929278626 | etot = -8.53011312278807 +911000 ekin = 1.93472408691892 | erot = 1.00596121878728 | epot = -11.4707984281407 | etot = -8.53011312243452 +912000 ekin = 1.87571848812107 | erot = 0.981792282309055 | epot = -11.3876238925452 | etot = -8.53011312211502 +913000 ekin = 1.81824273787103 | erot = 0.979441553337294 | epot = -11.3277974130193 | etot = -8.53011312181098 +914000 ekin = 1.76344481711065 | erot = 1.00191943331552 | epot = -11.2954773719745 | etot = -8.53011312154833 +915000 ekin = 1.71265768818243 | erot = 1.05137542114792 | epot = -11.2941462307294 | etot = -8.53011312139905 +916000 ekin = 1.66711519083679 | erot = 1.12858220206574 | epot = -11.325810514255 | etot = -8.53011312135242 +917000 ekin = 1.62763655706833 | erot = 1.23302216367853 | epot = -11.3907718421935 | etot = -8.53011312144669 +918000 ekin = 1.59455865391094 | erot = 1.36258552110633 | epot = -11.4872572967196 | etot = -8.53011312170233 +919000 ekin = 1.56762589342604 | erot = 1.51336619454063 | epot = -11.6111052100989 | etot = -8.5301131221322 +920000 ekin = 1.54593157446753 | erot = 1.67955640234537 | epot = -11.7556010995449 | etot = -8.53011312273205 +921000 ekin = 1.52794851749444 | erot = 1.85350715091608 | epot = -11.9115687918801 | etot = -8.5301131234696 +922000 ekin = 1.51169520999303 | erot = 2.02606206724868 | epot = -12.0678704015167 | etot = -8.53011312427499 +923000 ekin = 1.49507384236035 | erot = 2.18724898578918 | epot = -12.2124359531917 | etot = -8.53011312504216 +924000 ekin = 1.47635971364226 | erot = 2.3273137721656 | epot = -12.3337866114592 | etot = -8.53011312565137 +925000 ekin = 1.4547156001897 | erot = 2.43791688064256 | epot = -12.4227456068396 | etot = -8.53011312600731 +926000 ekin = 1.43051136692512 | erot = 2.51317740628974 | epot = -12.4738018992913 | etot = -8.53011312607646 +927000 ekin = 1.40525402738398 | erot = 2.55026841197154 | epot = -12.4856355652497 | etot = -8.53011312589415 +928000 ekin = 1.38111941159435 | erot = 2.54946754680809 | epot = -12.4607000839378 | etot = -8.53011312553534 +929000 ekin = 1.35992585274761 | erot = 2.51283593003105 | epot = -12.4028749084815 | etot = -8.53011312570288 +930000 ekin = 1.34158304400649 | erot = 2.44241099542427 | epot = -12.3141071645153 | etot = -8.53011312508453 +931000 ekin = 1.32656952526936 | erot = 2.34647203264279 | epot = -12.203154682278 | etot = -8.53011312436587 +932000 ekin = 1.31543664436151 | erot = 2.23535488457966 | epot = -12.0809046525596 | etot = -8.5301131236184 +933000 ekin = 1.30881286163248 | erot = 2.11983848396202 | epot = -11.9587644685058 | etot = -8.53011312291131 +934000 ekin = 1.30745813480763 | erot = 2.01001812951955 | epot = -11.8475893866352 | etot = -8.53011312230804 +935000 ekin = 1.31220098075424 | erot = 1.91444621589099 | epot = -11.7567603184798 | etot = -8.53011312183458 +936000 ekin = 1.32391210171335 | erot = 1.83958727479365 | epot = -11.6936124980305 | etot = -8.53011312152353 +937000 ekin = 1.34332477770633 | erot = 1.7895743674847 | epot = -11.6630122665762 | etot = -8.53011312138513 +938000 ekin = 1.37084792782356 | erot = 1.76617827876127 | epot = -11.6671393280075 | etot = -8.53011312142264 +939000 ekin = 1.40642931157091 | erot = 1.76890798112712 | epot = -11.7054504143154 | etot = -8.53011312161738 +940000 ekin = 1.44952186396718 | erot = 1.79522267831072 | epot = -11.7748576642556 | etot = -8.53011312197768 +941000 ekin = 1.49902948238017 | erot = 1.84063576442742 | epot = -11.8697783692894 | etot = -8.53011312248181 +942000 ekin = 1.55333690860234 | erot = 1.89898447954219 | epot = -11.9824345112389 | etot = -8.53011312309434 +943000 ekin = 1.61046155753537 | erot = 1.96285592643975 | epot = -12.1034306077316 | etot = -8.53011312375651 +944000 ekin = 1.66830779525176 | erot = 2.02424654684136 | epot = -12.2226674664823 | etot = -8.53011312438917 +945000 ekin = 1.72497649039889 | erot = 2.07544351227897 | epot = -12.3305331275858 | etot = -8.53011312490793 +946000 ekin = 1.77904739726597 | erot = 2.10999554442641 | epot = -12.4191560669373 | etot = -8.53011312524495 +947000 ekin = 1.82974878182985 | erot = 2.12355253245418 | epot = -12.4834144396516 | etot = -8.53011312536752 +948000 ekin = 1.87696379694816 | erot = 2.11435368831943 | epot = -12.5214306114532 | etot = -8.53011312618566 +949000 ekin = 1.91868968740517 | erot = 2.08113041336664 | epot = -12.52993322687 | etot = -8.53011312609818 +950000 ekin = 1.95250041362345 | erot = 2.02444704716244 | epot = -12.5070605866549 | etot = -8.53011312586905 +951000 ekin = 1.9778637786337 | erot = 1.94836556911643 | epot = -12.4563424732917 | etot = -8.53011312554161 +952000 ekin = 1.99440322907185 | erot = 1.85836147890427 | epot = -12.38287783313 | etot = -8.53011312515385 +953000 ekin = 2.00183985527172 | erot = 1.76077654418835 | epot = -12.2927295242009 | etot = -8.5301131247408 +954000 ekin = 1.99994520548227 | erot = 1.66230521851151 | epot = -12.1923635483307 | etot = -8.53011312433688 +955000 ekin = 1.98848781980585 | erot = 1.56949886934363 | epot = -12.0880998131247 | etot = -8.53011312397522 +956000 ekin = 1.96719248393008 | erot = 1.4883006602956 | epot = -11.9856062679043 | etot = -8.53011312367857 +957000 ekin = 1.93576585486353 | erot = 1.42368152907481 | epot = -11.8895605073869 | etot = -8.53011312344858 +958000 ekin = 1.89410745231055 | erot = 1.37950780378272 | epot = -11.8037283791194 | etot = -8.53011312302612 +959000 ekin = 1.84388200426958 | erot = 1.35926323934016 | epot = -11.7332583665532 | etot = -8.53011312294347 +960000 ekin = 1.7860030779281 | erot = 1.36453982260963 | epot = -11.6806560233844 | etot = -8.5301131228467 +961000 ekin = 1.72147601470138 | erot = 1.39572572976078 | epot = -11.6473148671986 | etot = -8.53011312273643 +962000 ekin = 1.65221748517946 | erot = 1.45243800587786 | epot = -11.6347686137028 | etot = -8.53011312264547 +963000 ekin = 1.5808593742463 | erot = 1.53327574295208 | epot = -11.6442482398169 | etot = -8.53011312261852 +964000 ekin = 1.51040322856247 | erot = 1.6355639292653 | epot = -11.6760802805099 | etot = -8.5301131226821 +965000 ekin = 1.4438658537195 | erot = 1.75533146870353 | epot = -11.7293104452544 | etot = -8.53011312283137 +966000 ekin = 1.38401833468609 | erot = 1.88762696931008 | epot = -11.8017584270335 | etot = -8.5301131230373 +967000 ekin = 1.33323855950443 | erot = 2.0270639743502 | epot = -11.8904156571205 | etot = -8.53011312326589 +968000 ekin = 1.29343485246359 | erot = 2.16835538303868 | epot = -11.9919033590023 | etot = -8.53011312350007 +969000 ekin = 1.26598521104654 | erot = 2.30662029889123 | epot = -12.1027186336833 | etot = -8.53011312374556 +970000 ekin = 1.25166332223789 | erot = 2.4373893813798 | epot = -12.2191658276418 | etot = -8.53011312402409 +971000 ekin = 1.25055917698537 | erot = 2.55639826961706 | epot = -12.3370705709594 | etot = -8.53011312435701 +972000 ekin = 1.2620250390517 | erot = 2.6593581861793 | epot = -12.4514963499806 | etot = -8.53011312474964 +973000 ekin = 1.2846815230187 | erot = 2.74190119131833 | epot = -12.5566958395169 | etot = -8.53011312517987 +974000 ekin = 1.31650940087453 | erot = 2.79983470558498 | epot = -12.6464572320542 | etot = -8.53011312559467 +975000 ekin = 1.35503678002767 | erot = 2.82973569321932 | epot = -12.7148855991652 | etot = -8.53011312591824 +976000 ekin = 1.39761106494576 | erot = 2.8297898983668 | epot = -12.7575140893814 | etot = -8.5301131260688 +977000 ekin = 1.44171682384798 | erot = 2.80065378123681 | epot = -12.772483731069 | etot = -8.53011312598422 +978000 ekin = 1.48527676985186 | erot = 2.74603610439897 | epot = -12.7614259998977 | etot = -8.53011312564688 +979000 ekin = 1.52686311957103 | erot = 2.6727208928021 | epot = -12.7296971375713 | etot = -8.53011312519821 +980000 ekin = 1.56541539895159 | erot = 2.58979180869151 | epot = -12.6853203321536 | etot = -8.53011312451051 +981000 ekin = 1.60047076752442 | erot = 2.50776375784216 | epot = -12.6383476491722 | etot = -8.53011312380564 +982000 ekin = 1.63230110543246 | erot = 2.43713587089594 | epot = -12.5995500990661 | etot = -8.53011312273768 +983000 ekin = 1.66203103420328 | erot = 2.38850313753443 | epot = -12.5806472942403 | etot = -8.53011312250262 +984000 ekin = 1.68995499848083 | erot = 2.36799213714196 | epot = -12.5880602580497 | etot = -8.53011312242695 +985000 ekin = 1.71562347309754 | erot = 2.37731939440605 | epot = -12.6230559900315 | etot = -8.53011312252794 +986000 ekin = 1.73850018171065 | erot = 2.41550202453549 | epot = -12.6841153290532 | etot = -8.53011312280707 +987000 ekin = 1.75791457132817 | erot = 2.47889412329359 | epot = -12.7669218178726 | etot = -8.53011312325089 +988000 ekin = 1.77306329683152 | erot = 2.56140924197459 | epot = -12.8645856626387 | etot = -8.53011312383259 +989000 ekin = 1.78306912458022 | erot = 2.65491288904962 | epot = -12.9680951381379 | etot = -8.53011312450809 +990000 ekin = 1.7871102030269 | erot = 2.74980403807363 | epot = -13.0670273663133 | etot = -8.53011312521283 +991000 ekin = 1.78462774620252 | erot = 2.83581968231897 | epot = -13.1505605543846 | etot = -8.53011312586315 +992000 ekin = 1.77558737019808 | erot = 2.903053279835 | epot = -13.2087537764021 | etot = -8.53011312636903 +993000 ekin = 1.7607111600695 | erot = 2.94306881059492 | epot = -13.2338930973241 | etot = -8.53011312665972 +994000 ekin = 1.74155803540902 | erot = 2.94987789383902 | epot = -13.2215490559567 | etot = -8.53011312670862 +995000 ekin = 1.7203663537019 | erot = 2.92053034161859 | epot = -13.1710098218588 | etot = -8.53011312653833 +996000 ekin = 1.69928711846718 | erot = 2.85461248857855 | epot = -13.0840127336996 | etot = -8.5301131266539 +997000 ekin = 1.67961730936722 | erot = 2.75367224449579 | epot = -12.9634026800371 | etot = -8.53011312617413 +998000 ekin = 1.66320821769785 | erot = 2.62336921196973 | epot = -12.8166905552758 | etot = -8.53011312560823 +999000 ekin = 1.65140969901601 | erot = 2.47137959789259 | epot = -12.6529024219469 | etot = -8.53011312503827 +1000000 ekin = 1.64474900325961 | erot = 2.3063352933529 | epot = -12.4811974211383 | etot = -8.53011312452577 + 1000000 0.12183326 -1.2831408 0.035021017 -1.0836448 3.258552e-05 64000 +Loop time of 11.3718 on 4 procs for 1000000 steps with 10 atoms + +Performance: 75977.257 tau/day, 87936.641 timesteps/s, 879.366 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.222 | 4.604 | 6.7099 | 60.2 | 40.49 +Bond | 0.14199 | 0.20499 | 0.26671 | 11.1 | 1.80 +Neigh | 0.004255 | 0.0043152 | 0.004356 | 0.1 | 0.04 +Comm | 2.4232 | 4.8228 | 6.2203 | 65.4 | 42.41 +Output | 0.055097 | 0.058013 | 0.063725 | 1.4 | 0.51 +Modify | 0.41435 | 0.49065 | 0.58017 | 10.8 | 4.31 +Other | | 1.187 | | | 10.44 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 18 max 3 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.4type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.4type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.8type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/data.duplex4.8type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/generate_unique.py similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/generate_unique.py rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/generate_unique.py diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.4type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.4type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.8type similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/in.duplex4.8type diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.4type.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/unique_bp/log.2Jul21.duplex4.8type.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/data.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/data.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/data.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/in.duplex2 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/in.duplex2 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/in.duplex2 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.1 diff --git a/examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 similarity index 100% rename from examples/PACKAGES/cgdna/examples/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/duplex2/log.2Jul21.duplex2.g++.4 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 new file mode 100644 index 0000000000..8c985708ca --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file via write_data, version 27 May 2021 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-20 20 xlo xhi +-20 20 ylo yhi +-20 20 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +Atoms # hybrid + +1 1 -0.6133472972454725 -0.657478171669766 0.36065226351201896 1 1 3.7269849963023267 0 0 0 +2 2 -0.45262764247356363 -1.0030650534345913 0.7258693379233347 1 1 3.7269849963023267 0 0 0 +3 3 -0.0988342108522641 -1.239775807128057 1.069462285786363 1 1 3.7269849963023267 0 0 0 +4 4 0.2937771854299732 -1.2579750924899842 1.4258916086606965 1 1 3.7269849963023267 0 0 0 +5 1 0.6286896795685137 -1.0183343395119744 1.7689346339672825 1 1 3.7269849963023267 0 0 0 +6 2 0.7901522619067926 -0.6766341805565266 2.1540160705495754 1 1 3.7269849963023267 0 0 0 +7 3 0.7115777184886863 -0.40195579325143455 2.569568683291525 1 1 3.7269849963023267 0 0 0 +8 4 0.46973310377005234 -0.30251697967107033 3.0668007117519216 1 1 3.7269849963023267 0 0 0 +9 1 0.4056113349449848 -1.443775499211898 3.0590726503341124 2 1 3.7269849963023267 0 0 0 +10 2 -0.032028429059287516 -1.2947520971164723 2.7201071151392187 2 1 3.7269849963023267 0 0 0 +11 3 -0.31613855112314065 -0.908414175906161 2.4125207871782006 2 1 3.7269849963023267 0 0 0 +12 4 -0.38939391251821 -0.4866605488242819 2.006177777000426 2 1 3.7269849963023267 0 0 0 +13 1 -0.06232643040853296 -0.07155965522127403 1.5593206052730733 3 1 3.7269849963023267 0 0 0 +14 2 0.17884090390913376 -0.05516721349427172 1.021273149730912 3 1 3.7269849963023267 0 0 0 +15 3 0.4513439961906 -0.23795607383274572 0.5957328539615993 3 1 3.7269849963023267 0 0 0 +16 4 0.5077649359807965 -0.5565625134533538 0.1655875784458841 3 1 3.7269849963023267 0 0 0 + +Velocities + +1 0.05386890022865587 0.02262922525602673 0.24882291144736746 0.1772010258006941 -0.29588531700001014 -0.2624137503614725 +2 -0.03995003075629463 0.26969511063701984 -0.18986454548195664 -0.030614539375968176 -0.11769518931480599 0.040074702426473215 +3 -0.20784535295201376 -0.13628722357673043 -0.06062477950201746 -0.03676034584820381 -0.06308707793373186 -0.14798601576087625 +4 -0.23969824181316998 -0.5624721730878831 0.032474422905036715 -0.16523645965016515 0.2860623077030974 0.33543519753105877 +5 -0.16114897356828353 -0.22889697470760145 -0.13553324962649563 0.07151030852881342 -0.09415592891043179 0.13422881539312292 +6 -0.04701706588477693 0.19216715585110036 0.14588242791297215 0.09218622989776322 -0.5640128930702024 0.09287105657777776 +7 0.05098438305112513 -0.038459555522009595 -0.14244196285749675 0.3479046835475834 0.4244922695910593 -0.13582882604358357 +8 0.37827971348411926 -0.04953992506010833 0.1626392045834847 0.0442887659636129 0.07868414126013584 -0.12713600444325032 +9 0.04912038408665491 0.041260647318716696 0.012223856334495234 0.03282916621721876 -0.00012670547095256 0.155978785417696 +10 0.1939216183073483 0.11075235485381942 -0.0405050516019971 -0.17008135001813812 -0.4563093565840761 -0.30318513627039506 +11 -0.351360733920646 -0.18822419067535692 0.36147938199051305 -0.3708221604627426 -0.49108381825941216 0.09435948331955418 +12 -0.1188642917357977 0.22355282456551884 0.009265586122144348 -0.28230100188858365 0.10276485660828892 0.10175233476780697 +13 -0.1446616296238799 -0.11552059909787235 0.1331477187595642 -0.25498721890374343 0.2754663721641154 0.05806416868630132 +14 0.051547120035862544 -0.36611026510775635 -0.06630782880801242 -0.11999847173316518 0.0684476892288605 0.2161595932308759 +15 -0.20214244962091388 0.23341226933559608 0.008133374252278069 -0.17013911124135248 0.01870292260510287 -0.2682954134361106 +16 -0.19202131162868008 -0.08105295741355378 -0.0469350810885074 0.017332107652647588 -0.32876588862807693 0.1085334141225924 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 1.173984503142341 1.173984503142341 1.173984503142341 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 1.173984503142341 1.173984503142341 1.173984503142341 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 1.173984503142341 1.173984503142341 1.173984503142341 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 1.173984503142341 1.173984503142341 1.173984503142341 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 1.173984503142341 1.173984503142341 1.173984503142341 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 1.173984503142341 1.173984503142341 1.173984503142341 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 1.173984503142341 1.173984503142341 1.173984503142341 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 1.173984503142341 1.173984503142341 1.173984503142341 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 1.173984503142341 1.173984503142341 1.173984503142341 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 1.173984503142341 1.173984503142341 1.173984503142341 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 1.173984503142341 1.173984503142341 1.173984503142341 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 1.173984503142341 1.173984503142341 1.173984503142341 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 1.173984503142341 1.173984503142341 1.173984503142341 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 1.173984503142341 1.173984503142341 1.173984503142341 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 1.173984503142341 1.173984503142341 1.173984503142341 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 1.173984503142341 1.173984503142341 1.173984503142341 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 new file mode 100644 index 0000000000..b6eb8f5251 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 @@ -0,0 +1,73 @@ +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +variable rhos equal 0.5 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * oxrna2.lj +special_bonds lj 0 1 1 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv oxrna2.lj +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj +pair_coeff * * oxrna2/hbond seqdep oxrna2.lj +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj +pair_coeff * * oxrna2/xstk oxrna2.lj +pair_coeff * * oxrna2/coaxstk oxrna2.lj +pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2.lj + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 2.5 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 3.8 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..dc66a95ea7 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.lj with DATE: 2024-04-19 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (stk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (xstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (coaxstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (dh) file oxrna2.lj with DATE: 2024-04-19 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280231 | etot = -5.62847186873665 +Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -0.7299505 0.034016337 -0.52688704 5.1214421e-05 64000 +1000 ekin = 2.74425239815418 | erot = 2.79065458610894 | epot = -11.163378852689 | etot = -5.62847186842591 +2000 ekin = 2.78841691867037 | erot = 2.77992540099535 | epot = -11.1968141877249 | etot = -5.62847186805919 +3000 ekin = 2.83938215410024 | erot = 2.77185117591642 | epot = -11.2397051978033 | etot = -5.62847186778665 +4000 ekin = 2.89876217830266 | erot = 2.76816783884241 | epot = -11.295401884792 | etot = -5.62847186764698 +5000 ekin = 2.96742170720772 | erot = 2.76919345829433 | epot = -11.3650870331989 | etot = -5.62847186769686 +6000 ekin = 3.04563007371043 | erot = 2.77376672268246 | epot = -11.4478686641706 | etot = -5.62847186777771 +7000 ekin = 3.13407886898542 | erot = 2.78065913591454 | epot = -11.5432098726294 | etot = -5.6284718677294 +8000 ekin = 3.23400863287747 | erot = 2.78938863934855 | epot = -11.651869139893 | etot = -5.62847186766701 +9000 ekin = 3.34625998930262 | erot = 2.80019523753782 | epot = -11.7749270943235 | etot = -5.62847186748302 +10000 ekin = 3.47220350616338 | erot = 2.8146462281528 | epot = -11.9153216015116 | etot = -5.6284718671954 +11000 ekin = 3.61341090096022 | erot = 2.83541090219848 | epot = -12.0772936703878 | etot = -5.62847186722913 +12000 ekin = 3.76971728921065 | erot = 2.8651661044909 | epot = -12.2633552607298 | etot = -5.62847186702827 +13000 ekin = 3.9410557771447 | erot = 2.90597306806357 | epot = -12.4755007121565 | etot = -5.6284718669482 +14000 ekin = 4.1273074489676 | erot = 2.95952862137382 | epot = -12.7153079373022 | etot = -5.6284718669608 +15000 ekin = 4.32776706381553 | erot = 3.02701108512254 | epot = -12.9832500158853 | etot = -5.62847186694726 +16000 ekin = 4.54139695680688 | erot = 3.10924468066181 | epot = -13.2791135046205 | etot = -5.6284718671518 +17000 ekin = 4.76575661763827 | erot = 3.20604355373096 | epot = -13.6002720389201 | etot = -5.62847186755087 +18000 ekin = 4.99700491214688 | erot = 3.31611869568271 | epot = -13.9415954758898 | etot = -5.62847186806023 +19000 ekin = 5.23048108112193 | erot = 3.43700077146765 | epot = -14.2959537213472 | etot = -5.62847186875764 +20000 ekin = 5.46074742513059 | erot = 3.56463156086408 | epot = -14.6538508556014 | etot = -5.6284718696067 +21000 ekin = 5.68087058007136 | erot = 3.6925677668172 | epot = -15.0019102179231 | etot = -5.62847187103453 +22000 ekin = 5.88327619983878 | erot = 3.81252322503561 | epot = -15.3242712967755 | etot = -5.62847187190114 +23000 ekin = 6.06249979951991 | erot = 3.91720950057676 | epot = -15.6081811728147 | etot = -5.62847187271807 +24000 ekin = 6.21449712377435 | erot = 4.00104081543186 | epot = -15.8440098121105 | etot = -5.62847187290428 +25000 ekin = 6.33853277809253 | erot = 4.06184542619887 | epot = -16.0288500769829 | etot = -5.62847187269146 +26000 ekin = 6.43627737187009 | erot = 4.10076278430849 | epot = -16.1655120283939 | etot = -5.62847187221528 +27000 ekin = 6.51092447972025 | erot = 4.12134483746815 | epot = -16.2607411888241 | etot = -5.62847187163574 +28000 ekin = 6.56622100976682 | erot = 4.12827111510821 | epot = -16.3229639959506 | etot = -5.62847187107561 +29000 ekin = 6.60587340002393 | erot = 4.12622173833904 | epot = -16.3605670089492 | etot = -5.62847187058621 +30000 ekin = 6.63335580501828 | erot = 4.11921545444656 | epot = -16.3810431296794 | etot = -5.62847187021455 +31000 ekin = 6.65211888589272 | erot = 4.10999678317533 | epot = -16.3905875389834 | etot = -5.62847186991536 +32000 ekin = 6.66584763664876 | erot = 4.10024297795102 | epot = -16.3945624842072 | etot = -5.62847186960746 +33000 ekin = 6.67923227191032 | erot = 4.09129207413366 | epot = -16.398996215263 | etot = -5.62847186921904 +34000 ekin = 6.69756137216835 | erot = 4.08414768607663 | epot = -16.4101809271347 | etot = -5.62847186888967 +35000 ekin = 6.72589628312086 | erot = 4.07950228497946 | epot = -16.4338704366878 | etot = -5.62847186858743 +36000 ekin = 6.76908557113719 | erot = 4.07778615492108 | epot = -16.4753435944362 | etot = -5.62847186837788 +37000 ekin = 6.83097506213408 | erot = 4.07899014040663 | epot = -16.5384370708783 | etot = -5.62847186833763 +38000 ekin = 6.91354703253176 | erot = 4.08242106390417 | epot = -16.6244399649597 | etot = -5.62847186852377 +39000 ekin = 7.01626065739838 | erot = 4.08652171942787 | epot = -16.7312542457772 | etot = -5.62847186895094 +40000 ekin = 7.13573792258334 | erot = 4.08884404540009 | epot = -16.8530538375759 | etot = -5.62847186959249 +41000 ekin = 7.26614194134518 | erot = 4.08627042537775 | epot = -16.9808842370344 | etot = -5.62847187031148 +42000 ekin = 7.40051154120591 | erot = 4.07546023443116 | epot = -17.1044436466278 | etot = -5.62847187099075 +43000 ekin = 7.53157437143692 | erot = 4.05344655359659 | epot = -17.2134927965851 | etot = -5.62847187155156 +44000 ekin = 7.65268317567645 | erot = 4.01819177227258 | epot = -17.2993468198235 | etot = -5.62847187187444 +45000 ekin = 7.75845343306887 | erot = 3.96898510895803 | epot = -17.3559104142067 | etot = -5.62847187217978 +46000 ekin = 7.84504377034638 | erot = 3.90454903064828 | epot = -17.3780646733318 | etot = -5.62847187233719 +47000 ekin = 7.91002390820626 | erot = 3.82478596555232 | epot = -17.3632817459108 | etot = -5.62847187215224 +48000 ekin = 7.95195705456501 | erot = 3.73154439390041 | epot = -17.311973320413 | etot = -5.62847187194754 +49000 ekin = 7.97001825706861 | erot = 3.6275200729508 | epot = -17.2260102016186 | etot = -5.62847187159922 +50000 ekin = 7.96375756700422 | erot = 3.51726958365139 | epot = -17.1094990215453 | etot = -5.62847187088966 +51000 ekin = 7.93280761300431 | erot = 3.40827188497864 | epot = -16.9695513688031 | etot = -5.62847187082019 +52000 ekin = 7.87656811744183 | erot = 3.30207418532557 | epot = -16.8071141735587 | etot = -5.62847187079128 +53000 ekin = 7.79531012541898 | erot = 3.19839984815428 | epot = -16.6221818441147 | etot = -5.62847187054148 +54000 ekin = 7.68952609570325 | erot = 3.09980185481829 | epot = -16.4177998208246 | etot = -5.62847187030301 +55000 ekin = 7.55966222141086 | erot = 3.00897426989539 | epot = -16.1971083614499 | etot = -5.62847187014369 +56000 ekin = 7.4059412450799 | erot = 2.92802865182258 | epot = -15.9624417669772 | etot = -5.62847187007475 +57000 ekin = 7.2281659814198 | erot = 2.85836584281787 | epot = -15.7150036943479 | etot = -5.62847187011025 +58000 ekin = 7.02573051397596 | erot = 2.80066522322027 | epot = -15.4548676074194 | etot = -5.62847187022315 +59000 ekin = 6.80455077165109 | erot = 2.75651944712021 | epot = -15.1895420860965 | etot = -5.62847186732517 +60000 ekin = 6.57760251691503 | erot = 2.72731501678723 | epot = -14.9333893991692 | etot = -5.62847186546695 +61000 ekin = 5.99884053189999 | erot = 2.65010269791689 | epot = -14.2774150331152 | etot = -5.6284718032983 +62000 ekin = 5.82217958652223 | erot = 2.65058478195176 | epot = -14.1012361774608 | etot = -5.6284718089868 +63000 ekin = 6.00993174210236 | erot = 2.71143483466413 | epot = -14.3498384845185 | etot = -5.62847190775202 +64000 ekin = 5.85096985050355 | erot = 2.7117391762473 | epot = -14.1911809366076 | etot = -5.62847190985675 +65000 ekin = 5.67959801442723 | erot = 2.70731630130169 | epot = -14.0153862253964 | etot = -5.62847190966753 +66000 ekin = 5.49812382731694 | erot = 2.69646895132519 | epot = -13.8230646880633 | etot = -5.62847190942114 +67000 ekin = 5.31011188753136 | erot = 2.67901331172419 | epot = -13.6175971082585 | etot = -5.62847190900291 +68000 ekin = 5.11964229582578 | erot = 2.65622197273437 | epot = -13.4043361770529 | etot = -5.62847190849276 +69000 ekin = 4.93067975207842 | erot = 2.63014135225731 | epot = -13.1892930124932 | etot = -5.62847190815746 +70000 ekin = 4.74697386617474 | erot = 2.60347312706344 | epot = -12.9789189008753 | etot = -5.62847190763708 +71000 ekin = 4.57222133259557 | erot = 2.57971589798969 | epot = -12.7804091377446 | etot = -5.62847190715932 +72000 ekin = 4.40959648507772 | erot = 2.56228295922529 | epot = -12.6003513510618 | etot = -5.62847190675876 +73000 ekin = 4.26170009573894 | erot = 2.55406076080147 | epot = -12.4442327629951 | etot = -5.62847190645466 +74000 ekin = 4.13052949790808 | erot = 2.557131558412 | epot = -12.3161329625868 | etot = -5.62847190626671 +75000 ekin = 4.01588192828862 | erot = 2.56608801434098 | epot = -12.2104419139899 | etot = -5.62847197136028 +76000 ekin = 3.95904625854757 | erot = 2.44184942386042 | epot = -12.0293675901712 | etot = -5.62847190776322 +77000 ekin = 4.02755960266353 | erot = 2.46007159499071 | epot = -12.116103109804 | etot = -5.62847191214981 +78000 ekin = 3.98785439943804 | erot = 2.49596945534623 | epot = -12.1122957670967 | etot = -5.62847191231245 +79000 ekin = 3.96575767721416 | erot = 2.54200842335471 | epot = -12.1362380131156 | etot = -5.62847191254671 +80000 ekin = 3.95961954869541 | erot = 2.59604589435614 | epot = -12.1841373558851 | etot = -5.62847191283359 +81000 ekin = 3.96734100032327 | erot = 2.6557706223237 | epot = -12.2515835357819 | etot = -5.62847191313495 +82000 ekin = 3.98651997822105 | erot = 2.71892569307102 | epot = -12.3339175847232 | etot = -5.62847191343116 +83000 ekin = 4.01459300302725 | erot = 2.78352190390217 | epot = -12.4265868206362 | etot = -5.62847191370674 +84000 ekin = 4.04956210608531 | erot = 2.84796629664438 | epot = -12.5260003165346 | etot = -5.62847191380496 +85000 ekin = 4.09049341026844 | erot = 2.91104365381121 | epot = -12.6300089781182 | etot = -5.62847191403855 +86000 ekin = 4.13484812560025 | erot = 2.9720116541911 | epot = -12.7353316940206 | etot = -5.62847191422921 +87000 ekin = 4.18003829184629 | erot = 3.03078479878308 | epot = -12.8392950049956 | etot = -5.62847191436619 +88000 ekin = 4.22360704724714 | erot = 3.08796574000345 | epot = -12.9400447017004 | etot = -5.62847191444985 +89000 ekin = 4.26326024607304 | erot = 3.14481288279509 | epot = -13.0365450433362 | etot = -5.62847191446803 +90000 ekin = 4.29588111790597 | erot = 3.20341713777037 | epot = -13.1277701703303 | etot = -5.62847191465392 +91000 ekin = 4.31697784577794 | erot = 3.26736040230181 | epot = -13.212810162646 | etot = -5.62847191456621 +92000 ekin = 4.32507837347559 | erot = 3.33931601944585 | epot = -13.2928663075904 | etot = -5.62847191466898 +93000 ekin = 4.31872212432177 | erot = 3.42036541916803 | epot = -13.3675594581782 | etot = -5.62847191468837 +94000 ekin = 4.29660005793274 | erot = 3.5120569475443 | epot = -13.4371289201543 | etot = -5.62847191467728 +95000 ekin = 4.25789021838825 | erot = 3.6160647566687 | epot = -13.5024268896673 | etot = -5.62847191461038 +96000 ekin = 4.20253661926483 | erot = 3.73412422729693 | epot = -13.5651327610316 | etot = -5.62847191446987 +97000 ekin = 4.13146529060001 | erot = 3.8680303743933 | epot = -13.6279675793422 | etot = -5.6284719143489 +98000 ekin = 4.04669071975339 | erot = 4.01885670334765 | epot = -13.6940193371957 | etot = -5.62847191409463 +99000 ekin = 3.95128630061884 | erot = 4.187728400135 | epot = -13.767486614563 | etot = -5.62847191380918 +100000 ekin = 3.84921784883049 | erot = 4.37558821791318 | epot = -13.8532779802878 | etot = -5.62847191354417 +101000 ekin = 3.74501223923277 | erot = 4.58258429231828 | epot = -13.956068444915 | etot = -5.62847191336391 +102000 ekin = 3.64330024870546 | erot = 4.80764134110159 | epot = -14.0794135031378 | etot = -5.62847191333073 +103000 ekin = 3.54831662006249 | erot = 5.04811575607592 | epot = -14.2249042896179 | etot = -5.62847191347951 +104000 ekin = 3.46349772064904 | erot = 5.29960820358542 | epot = -14.3915778382041 | etot = -5.62847191396964 +105000 ekin = 3.39136254536235 | erot = 5.55507704360083 | epot = -14.5749115034255 | etot = -5.62847191446236 +106000 ekin = 3.33356403744374 | erot = 5.8071875932503 | epot = -14.7692235454844 | etot = -5.62847191479038 +107000 ekin = 3.29209861353668 | erot = 6.0490668738685 | epot = -14.9696374027459 | etot = -5.6284719153407 +108000 ekin = 3.26748487341083 | erot = 6.27418243659812 | epot = -15.1701392258635 | etot = -5.62847191585455 +109000 ekin = 3.25930506886586 | erot = 6.4758541724443 | epot = -15.3636311580698 | etot = -5.62847191675962 +110000 ekin = 3.2656827282909 | erot = 6.64602097208043 | epot = -15.5401756176992 | etot = -5.62847191732783 +111000 ekin = 3.2852005917262 | erot = 6.77857539600456 | epot = -15.6922479055275 | etot = -5.62847191779676 +112000 ekin = 3.31659315707444 | erot = 6.86862760564094 | epot = -15.8136926809258 | etot = -5.62847191821046 +113000 ekin = 3.35860144230948 | erot = 6.91335224014968 | epot = -15.9004256006584 | etot = -5.6284719181992 +114000 ekin = 3.41073468124698 | erot = 6.91406610981346 | epot = -15.9532727088349 | etot = -5.62847191777451 +115000 ekin = 3.47381531534301 | erot = 6.87643065686537 | epot = -15.9787178894085 | etot = -5.62847191720015 +116000 ekin = 3.54886437558797 | erot = 6.80711139529244 | epot = -15.984447687959 | etot = -5.62847191707857 +117000 ekin = 3.63467409204973 | erot = 6.71320827683705 | epot = -15.9763542854639 | etot = -5.62847191657716 +118000 ekin = 3.72815555523582 | erot = 6.60276001485677 | epot = -15.9593874864274 | etot = -5.62847191633482 +119000 ekin = 3.82420980363939 | erot = 6.48288858478363 | epot = -15.93557030497 | etot = -5.62847191654703 +120000 ekin = 3.91797748357234 | erot = 6.35662792089918 | epot = -15.9030773212286 | etot = -5.62847191675707 +121000 ekin = 4.00591742044046 | erot = 6.22468993027114 | epot = -15.8590792676436 | etot = -5.62847191693197 +122000 ekin = 4.08550270322376 | erot = 6.08676575288909 | epot = -15.8007403736375 | etot = -5.62847191752465 +123000 ekin = 4.15433540908381 | erot = 5.94071572290349 | epot = -15.7235230494649 | etot = -5.62847191747758 +124000 ekin = 4.21272085203604 | erot = 5.7859073386943 | epot = -15.6271001078555 | etot = -5.62847191712512 +125000 ekin = 4.26325970413184 | erot = 5.62467373686559 | epot = -15.5164053575236 | etot = -5.62847191652619 +126000 ekin = 4.30880597980507 | erot = 5.46113290467094 | epot = -15.3984108007453 | etot = -5.62847191626933 +127000 ekin = 4.35136313111025 | erot = 5.29960307371332 | epot = -15.2794381205815 | etot = -5.62847191575791 +128000 ekin = 4.39391383900502 | erot = 5.14386269106641 | epot = -15.1662484454475 | etot = -5.62847191537605 +129000 ekin = 4.43858036063656 | erot = 4.99693296064706 | epot = -15.0639852363967 | etot = -5.6284719151131 +130000 ekin = 4.48619887382537 | erot = 4.86092637377905 | epot = -14.9755971627249 | etot = -5.62847191512053 +131000 ekin = 4.53629967746117 | erot = 4.7355227995548 | epot = -14.9002943921708 | etot = -5.62847191515479 +132000 ekin = 4.58794392436765 | erot = 4.62012473201898 | epot = -14.8365405715617 | etot = -5.62847191517503 +133000 ekin = 4.63977927970876 | erot = 4.51475331813975 | epot = -14.7830045130172 | etot = -5.62847191516872 +134000 ekin = 4.69096227444651 | erot = 4.41936571520131 | epot = -14.738799904783 | etot = -5.62847191513517 +135000 ekin = 4.74083332632072 | erot = 4.33399770983653 | epot = -14.7033029512384 | etot = -5.6284719150812 +136000 ekin = 4.78901374177403 | erot = 4.25873574864823 | epot = -14.6762214054338 | etot = -5.62847191501159 +137000 ekin = 4.8351903396627 | erot = 4.19345584709314 | epot = -14.6571181018645 | etot = -5.62847191510868 +138000 ekin = 4.87857190019245 | erot = 4.13759960010499 | epot = -14.6446434153654 | etot = -5.628471915068 +139000 ekin = 4.9193390426862 | erot = 4.09041841408156 | epot = -14.6382293717812 | etot = -5.62847191501339 +140000 ekin = 4.9580213261069 | erot = 4.05108530565772 | epot = -14.6375785467333 | etot = -5.62847191496867 +141000 ekin = 4.99519923255321 | erot = 4.01864210163627 | epot = -14.6423132491267 | etot = -5.62847191493722 +142000 ekin = 5.03134031865355 | erot = 3.99210960072451 | epot = -14.6519218343064 | etot = -5.62847191492836 +143000 ekin = 5.06663282814573 | erot = 3.97056100872237 | epot = -14.6656657518146 | etot = -5.62847191494651 +144000 ekin = 5.10088003253933 | erot = 3.9531838593664 | epot = -14.6825358068963 | etot = -5.6284719149906 +145000 ekin = 5.13347728619374 | erot = 3.93933318432643 | epot = -14.7012823855751 | etot = -5.62847191505492 +146000 ekin = 5.16346418936991 | erot = 3.92856945833561 | epot = -14.7205055628364 | etot = -5.62847191513091 +147000 ekin = 5.18962884502066 | erot = 3.92067778970094 | epot = -14.7387785499312 | etot = -5.62847191520956 +148000 ekin = 5.21063630104988 | erot = 3.91566839447772 | epot = -14.7547766108102 | etot = -5.62847191528256 +149000 ekin = 5.22515818277256 | erot = 3.91376203384928 | epot = -14.7673921319648 | etot = -5.628471915343 +150000 ekin = 5.23199081771384 | erot = 3.91536756918841 | epot = -14.7758303022869 | etot = -5.62847191538467 +151000 ekin = 5.23025857434836 | erot = 3.92102977399535 | epot = -14.7797602637291 | etot = -5.62847191538541 +152000 ekin = 5.21970456277572 | erot = 3.93136599417286 | epot = -14.7795424723185 | etot = -5.62847191536996 +153000 ekin = 5.20020715643885 | erot = 3.94729684642981 | epot = -14.775975918157 | etot = -5.62847191528831 +154000 ekin = 5.17219962280842 | erot = 3.96989664945391 | epot = -14.7705681875095 | etot = -5.6284719152472 +155000 ekin = 5.13597939415144 | erot = 4.00025654377857 | epot = -14.7647078530824 | etot = -5.62847191515234 +156000 ekin = 5.09227456538744 | erot = 4.03969792967839 | epot = -14.7604444100923 | etot = -5.62847191502649 +157000 ekin = 5.04214374655757 | erot = 4.08965648366349 | epot = -14.7602721451213 | etot = -5.62847191490026 +158000 ekin = 4.98664076893659 | erot = 4.15175637520604 | epot = -14.7668690589132 | etot = -5.62847191477057 +159000 ekin = 4.92656708226313 | erot = 4.22693785976679 | epot = -14.7819768568009 | etot = -5.62847191477094 +160000 ekin = 4.86235166664928 | erot = 4.31524574981736 | epot = -14.8060693313523 | etot = -5.62847191488569 +161000 ekin = 4.79340744408358 | erot = 4.41634192155675 | epot = -14.8382212806371 | etot = -5.62847191499678 +162000 ekin = 4.71931679137137 | erot = 4.52911647420282 | epot = -14.8769051807422 | etot = -5.62847191516803 +163000 ekin = 4.6396517883786 | erot = 4.65170333188703 | epot = -14.919827035611 | etot = -5.62847191534539 +164000 ekin = 4.55406399624263 | erot = 4.7816630174031 | epot = -14.964198929296 | etot = -5.62847191565023 +165000 ekin = 4.46213996067388 | erot = 4.91530272158869 | epot = -15.0059145982043 | etot = -5.62847191594171 +166000 ekin = 4.36388109534803 | erot = 5.04805357548557 | epot = -15.0404065870402 | etot = -5.62847191620659 +167000 ekin = 4.25995046842371 | erot = 5.1751106852223 | epot = -15.0635330700689 | etot = -5.62847191642292 +168000 ekin = 4.15154354282065 | erot = 5.29182746831876 | epot = -15.0718429277117 | etot = -5.62847191657225 +169000 ekin = 4.04026084727433 | erot = 5.39411747728063 | epot = -15.0628502412096 | etot = -5.62847191665469 +170000 ekin = 3.9279772383829 | erot = 5.47890367159884 | epot = -15.0353528265938 | etot = -5.62847191661206 +171000 ekin = 3.81680551395789 | erot = 5.5446021996112 | epot = -14.989879630019 | etot = -5.62847191644987 +172000 ekin = 3.70912194360857 | erot = 5.59119877272674 | epot = -14.928792632495 | etot = -5.62847191615971 +173000 ekin = 3.60767008609973 | erot = 5.62020496676 | epot = -14.8563469686163 | etot = -5.62847191575655 +174000 ekin = 3.51593123142691 | erot = 5.63484613588081 | epot = -14.7792492818561 | etot = -5.62847191454834 +175000 ekin = 3.43946966413885 | erot = 5.64148825119104 | epot = -14.7094298295818 | etot = -5.62847191425188 +176000 ekin = 3.38149964340037 | erot = 5.64304584979616 | epot = -14.6530174072225 | etot = -5.62847191402599 +177000 ekin = 3.34426304280352 | erot = 5.64075589500562 | epot = -14.6134908517397 | etot = -5.62847191393054 +178000 ekin = 3.32907821318153 | erot = 5.6342917192535 | epot = -14.5918418466211 | etot = -5.62847191418611 +179000 ekin = 3.33553286829373 | erot = 5.62088708741521 | epot = -14.5848918700478 | etot = -5.62847191433888 +180000 ekin = 3.36333384277269 | erot = 5.59827011329204 | epot = -14.5900758706831 | etot = -5.62847191461841 +181000 ekin = 3.4111832274471 | erot = 5.5636994923285 | epot = -14.6033546347483 | etot = -5.62847191497266 +182000 ekin = 3.47666657813938 | erot = 5.51442909119382 | epot = -14.6195675846752 | etot = -5.62847191534198 +183000 ekin = 3.5564662729713 | erot = 5.44847615754742 | epot = -14.6334143461254 | etot = -5.62847191560665 +184000 ekin = 3.64671110623906 | erot = 5.36528131962488 | epot = -14.6404643416901 | etot = -5.62847191582612 +185000 ekin = 3.7429424385425 | erot = 5.26596644090105 | epot = -14.6373807953573 | etot = -5.62847191591374 +186000 ekin = 3.84064021177422 | erot = 5.15359326678908 | epot = -14.6227053944198 | etot = -5.62847191585649 +187000 ekin = 3.93563840595015 | erot = 5.03296537332406 | epot = -14.5970756949479 | etot = -5.6284719156737 +188000 ekin = 4.024443084093 | erot = 4.91004205202575 | epot = -14.56295705154 | etot = -5.62847191542127 +189000 ekin = 4.1043748157031 | erot = 4.7910115792593 | epot = -14.5238583101449 | etot = -5.62847191518247 +190000 ekin = 4.1734883261999 | erot = 4.68117061833012 | epot = -14.4831308595833 | etot = -5.62847191505332 +191000 ekin = 4.23028845394438 | erot = 4.58386192798764 | epot = -14.4426222970223 | etot = -5.62847191509028 +192000 ekin = 4.27358054060648 | erot = 4.49984530057482 | epot = -14.401897756479 | etot = -5.62847191529769 +193000 ekin = 4.24592911993921 | erot = 4.46741799187519 | epot = -14.3418190226908 | etot = -5.62847191087637 +194000 ekin = 4.19994174150923 | erot = 4.47173701960612 | epot = -14.3001506793666 | etot = -5.62847191825126 +195000 ekin = 4.19981139522172 | erot = 4.4036551359031 | epot = -14.2319384423484 | etot = -5.62847191122363 +196000 ekin = 4.18831859749936 | erot = 4.32821378408509 | epot = -14.1450042928944 | etot = -5.62847191130993 +197000 ekin = 4.16445522600476 | erot = 4.24686919663338 | epot = -14.0397963337818 | etot = -5.62847191114364 +198000 ekin = 4.13074920372937 | erot = 4.15919636754533 | epot = -13.9184174820229 | etot = -5.62847191074818 +199000 ekin = 4.09062074736166 | erot = 4.06700829109793 | epot = -13.7861009486901 | etot = -5.62847191023052 +200000 ekin = 4.04792338687192 | erot = 3.97356549445309 | epot = -13.649960790969 | etot = -5.628471909644 +201000 ekin = 4.0066824491976 | erot = 3.88277215508942 | epot = -13.5179265133893 | etot = -5.62847190910232 +202000 ekin = 3.97063392471701 | erot = 3.79828207702051 | epot = -13.3973879104091 | etot = -5.6284719086716 +203000 ekin = 3.94283665189344 | erot = 3.72290259923721 | epot = -13.2942111595165 | etot = -5.62847190838587 +204000 ekin = 3.92540743372103 | erot = 3.65835216262312 | epot = -13.2122315045943 | etot = -5.62847190825014 +205000 ekin = 3.91946432177235 | erot = 3.60562062220839 | epot = -13.1535568521694 | etot = -5.62847190818865 +206000 ekin = 3.92515912499344 | erot = 3.56510062726484 | epot = -13.1187316605127 | etot = -5.62847190825447 +207000 ekin = 3.94166066189477 | erot = 3.53643554884964 | epot = -13.1065681191255 | etot = -5.62847190838107 +208000 ekin = 3.96741904659518 | erot = 3.5190928531884 | epot = -13.114983808319 | etot = -5.62847190853542 +209000 ekin = 3.99456273872549 | erot = 3.50083315850336 | epot = -13.1238678065883 | etot = -5.6284719093595 +210000 ekin = 4.04796401860086 | erot = 3.49168954890742 | epot = -13.168125481534 | etot = -5.62847191402569 +211000 ekin = 4.09773342715845 | erot = 3.4930481201277 | epot = -13.2192534546312 | etot = -5.6284719073451 +212000 ekin = 4.14205596974194 | erot = 3.50221111647712 | epot = -13.272738993685 | etot = -5.62847190746594 +213000 ekin = 4.18461227969058 | erot = 3.51992604962276 | epot = -13.3330102373193 | etot = -5.62847190800596 +214000 ekin = 4.22291801220809 | erot = 3.54318058637816 | epot = -13.3945705067352 | etot = -5.62847190814894 +215000 ekin = 4.2563906994383 | erot = 3.570186348328 | epot = -13.4550489560022 | etot = -5.62847190823593 +216000 ekin = 4.2851705613054 | erot = 3.59920416165248 | epot = -13.5128466312758 | etot = -5.62847190831795 +217000 ekin = 4.30951457891106 | erot = 3.62862634730446 | epot = -13.5666128346039 | etot = -5.6284719083884 +218000 ekin = 4.33022749097326 | erot = 3.6563911824752 | epot = -13.6150905819273 | etot = -5.62847190847882 +219000 ekin = 4.34822739188537 | erot = 3.68015661121711 | epot = -13.6568559116855 | etot = -5.62847190858298 +220000 ekin = 4.36437280258125 | erot = 3.69755509928731 | epot = -13.6903998105138 | etot = -5.62847190864523 +221000 ekin = 4.37954317243207 | erot = 3.70660976824576 | epot = -13.7146248493696 | etot = -5.62847190869182 +222000 ekin = 4.39451292716876 | erot = 3.70596363375701 | epot = -13.7289484695945 | etot = -5.62847190866875 +223000 ekin = 4.41008213188782 | erot = 3.69513355487823 | epot = -13.7336875953401 | etot = -5.62847190857404 +224000 ekin = 4.42678943726031 | erot = 3.67466536393953 | epot = -13.7299267097399 | etot = -5.62847190854008 +225000 ekin = 4.44460701700765 | erot = 3.64600909388441 | epot = -13.7190880192614 | etot = -5.6284719083693 +226000 ekin = 4.47380092381616 | erot = 3.58830814099361 | epot = -13.69058097804 | etot = -5.62847191323027 +227000 ekin = 4.56056009802499 | erot = 3.47269306832995 | epot = -13.6617250773531 | etot = -5.62847191099815 +228000 ekin = 4.61083327531008 | erot = 3.40803816011441 | epot = -13.6473433475484 | etot = -5.62847191212392 +229000 ekin = 4.63150013167911 | erot = 3.35898149000892 | epot = -13.6189535337052 | etot = -5.62847191201718 +230000 ekin = 4.65431068143946 | erot = 3.31343017818568 | epot = -13.5962127716265 | etot = -5.62847191200139 +231000 ekin = 4.67934821404752 | erot = 3.27332737527216 | epot = -13.5811475014857 | etot = -5.62847191216602 +232000 ekin = 4.70592354946218 | erot = 3.23944506667555 | epot = -13.5738405284598 | etot = -5.62847191232205 +233000 ekin = 4.73271416122442 | erot = 3.21144788525773 | epot = -13.5726339590415 | etot = -5.62847191255935 +234000 ekin = 4.75943444984945 | erot = 3.19078729233504 | epot = -13.5786936545765 | etot = -5.62847191239206 +235000 ekin = 4.78642241817988 | erot = 3.18021193976644 | epot = -13.5951062703926 | etot = -5.62847191244628 +236000 ekin = 4.81315037988122 | erot = 3.1801732533471 | epot = -13.6217955456949 | etot = -5.62847191246663 +237000 ekin = 4.83923297185456 | erot = 3.19145400453184 | epot = -13.6591588888775 | etot = -5.62847191249107 +238000 ekin = 4.86487585931703 | erot = 3.21481908800045 | epot = -13.7081668597312 | etot = -5.6284719124137 +239000 ekin = 4.8906393171484 | erot = 3.25114955281718 | epot = -13.7702607826794 | etot = -5.6284719127138 +240000 ekin = 4.91656145052454 | erot = 3.29901781218542 | epot = -13.8440511754868 | etot = -5.62847191277685 +241000 ekin = 4.94245255089272 | erot = 3.35699698381213 | epot = -13.9279214477077 | etot = -5.62847191300285 +242000 ekin = 4.9676738034608 | erot = 3.42365009425621 | epot = -14.0197958109172 | etot = -5.62847191320015 +243000 ekin = 5.00573446223301 | erot = 3.47030260471464 | epot = -14.1045089792072 | etot = -5.6284719122595 +244000 ekin = 5.06987350319691 | erot = 3.50985787352737 | epot = -14.2082032932914 | etot = -5.62847191656711 +245000 ekin = 5.0840511595776 | erot = 3.57323736718629 | epot = -14.2857604930724 | etot = -5.62847196630849 +246000 ekin = 5.1386728156871 | erot = 3.53022410786619 | epot = -14.2973688418925 | etot = -5.62847191833917 +247000 ekin = 5.24446071734938 | erot = 3.63707192639368 | epot = -14.5100045566448 | etot = -5.62847191290176 +248000 ekin = 5.23528120841874 | erot = 3.74023330973652 | epot = -14.6039864311631 | etot = -5.62847191300786 +249000 ekin = 5.2126007843532 | erot = 3.83729795659792 | epot = -14.6783706538224 | etot = -5.62847191287131 +250000 ekin = 5.1783908125047 | erot = 3.92749000333375 | epot = -14.7343527284444 | etot = -5.62847191260599 +251000 ekin = 5.13586036334126 | erot = 4.01108345357157 | epot = -14.7754157290627 | etot = -5.62847191214983 +252000 ekin = 5.08918292106614 | erot = 4.09018694183985 | epot = -14.8078417745552 | etot = -5.62847191164922 +253000 ekin = 5.04264218495584 | erot = 4.16759058211337 | epot = -14.8387046782764 | etot = -5.62847191120718 +254000 ekin = 4.99116344079271 | erot = 4.24248912287346 | epot = -14.8621245493485 | etot = -5.62847198568235 +255000 ekin = 4.72637462800591 | erot = 4.24407837663544 | epot = -14.5989249326067 | etot = -5.62847192796535 +256000 ekin = 4.59834109997945 | erot = 4.36369782208908 | epot = -14.5905108364758 | etot = -5.62847191440726 +257000 ekin = 4.77089539877071 | erot = 4.60066315313584 | epot = -15.0000305289667 | etot = -5.62847197706018 +258000 ekin = 4.85704242990276 | erot = 4.66807324375475 | epot = -15.15358758141 | etot = -5.62847190775251 +259000 ekin = 4.89901811472448 | erot = 4.72718635920299 | epot = -15.2546763808506 | etot = -5.62847190692317 +260000 ekin = 4.94107094739493 | erot = 4.79406863685127 | epot = -15.3636114914047 | etot = -5.62847190715847 +261000 ekin = 4.98242309075064 | erot = 4.86508628580449 | epot = -15.4759812846147 | etot = -5.62847190805952 +262000 ekin = 5.01659840998678 | erot = 4.93871137847133 | epot = -15.5837816973583 | etot = -5.62847190890018 +263000 ekin = 5.0398266119465 | erot = 5.00983839411183 | epot = -15.6781369155651 | etot = -5.62847190950679 +264000 ekin = 5.04732696350029 | erot = 5.07389667598189 | epot = -15.7496955495877 | etot = -5.62847191010551 +265000 ekin = 5.03448807085276 | erot = 5.12688367712678 | epot = -15.7898436586171 | etot = -5.62847191063758 +266000 ekin = 4.99773438959841 | erot = 5.16480683531284 | epot = -15.7910131359598 | etot = -5.62847191104857 +267000 ekin = 4.93508497406515 | erot = 5.18388050749872 | epot = -15.7474373928659 | etot = -5.62847191130205 +268000 ekin = 4.84654531471177 | erot = 5.18063468558716 | epot = -15.655651911682 | etot = -5.62847191138309 +269000 ekin = 4.73423214274983 | erot = 5.15198859731787 | epot = -15.5146926513571 | etot = -5.62847191128937 +270000 ekin = 4.60224202248884 | erot = 5.0954068881696 | epot = -15.3261208188956 | etot = -5.62847190823717 +271000 ekin = 4.45636876655286 | erot = 5.00923317388324 | epot = -15.094073848202 | etot = -5.62847190776593 +272000 ekin = 4.30375505735806 | erot = 4.89315778304422 | epot = -14.8253847474981 | etot = -5.62847190709586 +273000 ekin = 4.15244061480226 | erot = 4.74862648123577 | epot = -14.5295390022984 | etot = -5.62847190626042 +274000 ekin = 4.01137482334719 | erot = 4.57896672456709 | epot = -14.2188134532273 | etot = -5.62847190531298 +275000 ekin = 3.87388872892913 | erot = 4.3895080579543 | epot = -13.8918687169958 | etot = -5.6284719301124 +276000 ekin = 3.70828148350437 | erot = 4.18975567950365 | epot = -13.5265090654718 | etot = -5.62847190246383 +277000 ekin = 3.74025187940247 | erot = 3.9889440521083 | epot = -13.3576678645683 | etot = -5.6284719330575 +278000 ekin = 3.74221760775476 | erot = 3.77038543692233 | epot = -13.141074947917 | etot = -5.62847190323991 +279000 ekin = 3.75220115766733 | erot = 3.55790331815025 | epot = -12.9385763794584 | etot = -5.62847190364078 +280000 ekin = 3.77561814014455 | erot = 3.35781654492889 | epot = -12.761906588381 | etot = -5.62847190330753 +281000 ekin = 3.81272927484615 | erot = 3.17409695196621 | epot = -12.615298129818 | etot = -5.62847190300567 +282000 ekin = 3.8650198803656 | erot = 3.00952640155287 | epot = -12.5030181842053 | etot = -5.62847190228687 +283000 ekin = 3.93628900406623 | erot = 2.86613168182149 | epot = -12.4308925881233 | etot = -5.62847190223561 +284000 ekin = 4.02702703049906 | erot = 2.74480306500276 | epot = -12.4003019978982 | etot = -5.62847190239635 +285000 ekin = 4.14139706639541 | erot = 2.64599110157975 | epot = -12.4158600691614 | etot = -5.62847190118625 +286000 ekin = 4.28525774917777 | erot = 2.5695076248925 | epot = -12.4832372763168 | etot = -5.62847190224656 +287000 ekin = 4.44987555795207 | erot = 2.51493810068279 | epot = -12.593285560952 | etot = -5.62847190231719 +288000 ekin = 4.63520922264523 | erot = 2.48100112555547 | epot = -12.7446822515429 | etot = -5.62847190334219 +289000 ekin = 4.83125797005403 | erot = 2.46527241539456 | epot = -12.9250022896833 | etot = -5.6284719042347 +290000 ekin = 5.02763799219358 | erot = 2.46542435681751 | epot = -13.1215342540964 | etot = -5.62847190508529 +291000 ekin = 5.21465468575785 | erot = 2.47913524144451 | epot = -13.3222618329661 | etot = -5.62847190576375 +292000 ekin = 5.38472348790201 | erot = 2.50416430328942 | epot = -13.5173596974294 | etot = -5.62847190623798 +293000 ekin = 5.53302487062945 | erot = 2.53823701976243 | epot = -13.6997337969532 | etot = -5.62847190656128 +294000 ekin = 5.65718701899543 | erot = 2.57877496352923 | epot = -13.8644338893352 | etot = -5.62847190681054 +295000 ekin = 5.75652780496729 | erot = 2.62269919784018 | epot = -14.0076989098362 | etot = -5.62847190702875 +296000 ekin = 5.83139499491568 | erot = 2.66652171228923 | epot = -14.1263886144125 | etot = -5.62847190720756 +297000 ekin = 5.882823563323 | erot = 2.70675614330057 | epot = -14.2180516139338 | etot = -5.62847190731017 +298000 ekin = 5.91239748765333 | erot = 2.74048494300737 | epot = -14.2813543379694 | etot = -5.62847190730872 +299000 ekin = 5.92208198046601 | erot = 2.76585299302064 | epot = -14.3164068806918 | etot = -5.62847190720516 +300000 ekin = 5.9139094201893 | erot = 2.78233336188598 | epot = -14.3247146891002 | etot = -5.62847190702494 +301000 ekin = 5.8896213351144 | erot = 2.79074353675919 | epot = -14.3088367786675 | etot = -5.62847190679387 +302000 ekin = 5.85048781421133 | erot = 2.79307875791735 | epot = -14.2720384786508 | etot = -5.62847190652211 +303000 ekin = 5.79743517877185 | erot = 2.79223225552608 | epot = -14.2181393405071 | etot = -5.62847190620919 +304000 ekin = 5.73124340760708 | erot = 2.79262915089302 | epot = -14.152344464163 | etot = -5.62847190566291 +305000 ekin = 5.65258268469947 | erot = 2.79940899091141 | epot = -14.0804635809917 | etot = -5.62847190538081 +306000 ekin = 5.56254653523144 | erot = 2.81503734235102 | epot = -14.0060557827401 | etot = -5.62847190515761 +307000 ekin = 5.46251129680771 | erot = 2.8407589238596 | epot = -13.9317421257007 | etot = -5.62847190503336 +308000 ekin = 5.35391293499841 | erot = 2.87633235163905 | epot = -13.8587171916691 | etot = -5.6284719050316 +309000 ekin = 5.23805007411562 | erot = 2.91996940722861 | epot = -13.7864913863792 | etot = -5.62847190503493 +310000 ekin = 5.1161387582238 | erot = 2.96880482959449 | epot = -13.7134154931036 | etot = -5.62847190528531 +311000 ekin = 4.98925852659244 | erot = 3.01839769775032 | epot = -13.6361281298098 | etot = -5.62847190546702 +312000 ekin = 4.85867326622229 | erot = 3.06421411592692 | epot = -13.5513592877705 | etot = -5.62847190562128 +313000 ekin = 4.72585112667392 | erot = 3.10236590329129 | epot = -13.4566889356282 | etot = -5.62847190566301 +314000 ekin = 4.5929342104636 | erot = 3.13002199528236 | epot = -13.3514281113021 | etot = -5.62847190555609 +315000 ekin = 4.46270669971744 | erot = 3.14588950386823 | epot = -13.2370681089026 | etot = -5.62847190531692 +316000 ekin = 4.33845457034406 | erot = 3.15016989317518 | epot = -13.1170963685036 | etot = -5.62847190498433 +317000 ekin = 4.22370149067494 | erot = 3.14429402986633 | epot = -12.9964674251473 | etot = -5.62847190460606 +318000 ekin = 4.12188681800985 | erot = 3.13056754977697 | epot = -12.8809262720118 | etot = -5.62847190422498 +319000 ekin = 4.03607214172158 | erot = 3.11184182786797 | epot = -12.7763858734595 | etot = -5.62847190386996 +320000 ekin = 3.96873641009138 | erot = 3.09128048611575 | epot = -12.6884887997592 | etot = -5.62847190355207 +321000 ekin = 3.92167797369667 | erot = 3.07226107993859 | epot = -12.6224109569052 | etot = -5.62847190326996 +322000 ekin = 3.89600971422886 | erot = 3.05833648374322 | epot = -12.5828181009992 | etot = -5.62847190302713 +323000 ekin = 3.89216326552237 | erot = 3.05323078720034 | epot = -12.5738659555586 | etot = -5.62847190283586 +324000 ekin = 3.90971752721021 | erot = 3.06065920137141 | epot = -12.5988486315804 | etot = -5.62847190299879 +325000 ekin = 3.94474197767314 | erot = 3.08325557842132 | epot = -12.6564694593425 | etot = -5.62847190324804 +326000 ekin = 3.99225791211577 | erot = 3.12131666195312 | epot = -12.74204647784 | etot = -5.62847190377106 +327000 ekin = 4.04715751818396 | erot = 3.1727757387251 | epot = -12.8484051614822 | etot = -5.6284719045731 +328000 ekin = 4.10306827948901 | erot = 3.23289809100399 | epot = -12.9644382760934 | etot = -5.62847190560038 +329000 ekin = 4.15294077796041 | erot = 3.29460254685698 | epot = -13.0760152314909 | etot = -5.62847190667349 +330000 ekin = 4.1904608637735 | erot = 3.34957314358157 | epot = -13.1685059148568 | etot = -5.62847190750169 +331000 ekin = 4.21187936703383 | erot = 3.38989153265768 | epot = -13.2302428076589 | etot = -5.62847190796742 +332000 ekin = 4.21589857652203 | erot = 3.41075094374301 | epot = -13.2551214281195 | etot = -5.62847190785443 +333000 ekin = 4.20485265998752 | erot = 3.41174399824678 | epot = -13.2450685654283 | etot = -5.628471907194 +334000 ekin = 4.18435368274816 | erot = 3.39692225044427 | epot = -13.2097478393505 | etot = -5.62847190615809 +335000 ekin = 4.16205455860123 | erot = 3.37367623594531 | epot = -13.1642026995331 | etot = -5.62847190498657 +336000 ekin = 4.14609491419202 | erot = 3.35093309666816 | epot = -13.1254999147641 | etot = -5.62847190390388 +337000 ekin = 4.14364358929798 | erot = 3.33736964606269 | epot = -13.1094851384318 | etot = -5.6284719030711 +338000 ekin = 4.15982493121391 | erot = 3.33968220643224 | epot = -13.1279790403763 | etot = -5.62847190273014 +339000 ekin = 4.19714166714036 | erot = 3.36120406394876 | epot = -13.1868176336954 | etot = -5.62847190260627 +340000 ekin = 4.25518474379064 | erot = 3.40394456534699 | epot = -13.2876012119366 | etot = -5.628471902799 +341000 ekin = 4.33079125357956 | erot = 3.46797257818277 | epot = -13.4272357350008 | etot = -5.62847190323849 +342000 ekin = 4.41854745256192 | erot = 3.55173943759763 | epot = -13.5987587940061 | etot = -5.62847190384659 +343000 ekin = 4.5115386483586 | erot = 3.65250494550388 | epot = -13.7925154984096 | etot = -5.6284719045471 +344000 ekin = 4.60219231315277 | erot = 3.76671918647586 | epot = -13.9973834048833 | etot = -5.62847190525472 +345000 ekin = 4.68312343517509 | erot = 3.89042211424083 | epot = -14.2020174553193 | etot = -5.6284719059034 +346000 ekin = 4.74786790537578 | erot = 4.01955036383248 | epot = -14.3958901756503 | etot = -5.628471906442 +347000 ekin = 4.79150376884344 | erot = 4.15019529883455 | epot = -14.570170974473 | etot = -5.62847190679502 +348000 ekin = 4.81117855584063 | erot = 4.27877359763513 | epot = -14.718424060525 | etot = -5.6284719070492 +349000 ekin = 4.80564918858235 | erot = 4.40205662691375 | epot = -14.8361777226639 | etot = -5.6284719071678 +350000 ekin = 4.77545945328399 | erot = 4.51714564004313 | epot = -14.9210770005203 | etot = -5.62847190719314 +351000 ekin = 4.72262273321761 | erot = 4.62116010887444 | epot = -14.9722547492962 | etot = -5.62847190720411 +352000 ekin = 4.65007958814115 | erot = 4.71078593019996 | epot = -14.989337425621 | etot = -5.62847190727985 +353000 ekin = 4.56109157465486 | erot = 4.7818033558294 | epot = -14.971366837947 | etot = -5.6284719074627 +354000 ekin = 4.45876151246803 | erot = 4.8289597964644 | epot = -14.9161932166554 | etot = -5.62847190772297 +355000 ekin = 4.34584612945877 | erot = 4.84663553107962 | epot = -14.8209535684629 | etot = -5.62847190792453 +356000 ekin = 4.22495470321376 | erot = 4.83038190908079 | epot = -14.6838085201839 | etot = -5.62847190788934 +357000 ekin = 4.09903296595215 | erot = 4.77873075093123 | epot = -14.5062356243656 | etot = -5.62847190748225 +358000 ekin = 3.97178667556377 | erot = 4.69444561049166 | epot = -14.2947041927644 | etot = -5.62847190670902 +359000 ekin = 3.84767298929744 | erot = 4.58431182213364 | epot = -14.0604567171835 | etot = -5.6284719057524 +360000 ekin = 3.73136439808791 | erot = 4.4574661315761 | epot = -13.817302434422 | etot = -5.62847190475798 +361000 ekin = 3.62758093165424 | erot = 4.3237906450543 | epot = -13.5798434807399 | etot = -5.62847190403139 +362000 ekin = 3.54294892306402 | erot = 4.19358097114648 | epot = -13.3650017978878 | etot = -5.62847190367727 +363000 ekin = 3.47837311690952 | erot = 4.07207692082501 | epot = -13.1789219412918 | etot = -5.6284719035573 +364000 ekin = 3.43225009805526 | erot = 3.96193194141973 | epot = -13.0226539430622 | etot = -5.62847190358719 +365000 ekin = 3.40198388462799 | erot = 3.86460642705559 | epot = -12.8950622153685 | etot = -5.62847190368494 +366000 ekin = 3.38451833851579 | erot = 3.78104622244878 | epot = -12.7940364647457 | etot = -5.62847190378114 +367000 ekin = 3.37682483157396 | erot = 3.71218000857552 | epot = -12.7174767439907 | etot = -5.62847190384127 +368000 ekin = 3.37625204137715 | erot = 3.65912147822917 | epot = -12.6638454234593 | etot = -5.628471903853 +369000 ekin = 3.380746367259 | erot = 3.62312680344518 | epot = -12.6323450745294 | etot = -5.62847190382522 +370000 ekin = 3.3889463669779 | erot = 3.60538856637072 | epot = -12.6228068371684 | etot = -5.62847190381979 +371000 ekin = 3.40011634059004 | erot = 3.60672333637875 | epot = -12.6353115807155 | etot = -5.62847190374667 +372000 ekin = 3.41430323561842 | erot = 3.62748920223738 | epot = -12.6702643415539 | etot = -5.62847190369808 +373000 ekin = 3.43217624794534 | erot = 3.66740997408251 | epot = -12.7280581255706 | etot = -5.62847190354274 +374000 ekin = 3.45538314685052 | erot = 3.7253207076594 | epot = -12.809175758137 | etot = -5.62847190362708 +375000 ekin = 3.48458983102283 | erot = 3.79950576965501 | epot = -12.9125675044332 | etot = -5.62847190375535 +376000 ekin = 3.51994630862302 | erot = 3.88772077540614 | epot = -13.036138987954 | etot = -5.62847190392486 +377000 ekin = 3.56162263238158 | erot = 3.98718032085896 | epot = -13.1772748573335 | etot = -5.62847190409292 +378000 ekin = 3.61009229017818 | erot = 4.09470007580354 | epot = -13.3332642702852 | etot = -5.62847190430351 +379000 ekin = 3.6662193925075 | erot = 4.20668278514851 | epot = -13.5013740820978 | etot = -5.62847190444178 +380000 ekin = 3.73222313433561 | erot = 4.31893025304286 | epot = -13.6796252922566 | etot = -5.62847190487811 +381000 ekin = 3.80656943721869 | erot = 4.42661769093369 | epot = -13.8616590336024 | etot = -5.62847190544999 +382000 ekin = 3.88594558524316 | erot = 4.52459411504536 | epot = -14.0390116063713 | etot = -5.62847190608281 +383000 ekin = 3.96695089997732 | erot = 4.60747433893913 | epot = -14.2028971456399 | etot = -5.62847190672346 +384000 ekin = 4.04619645065851 | erot = 4.66967915256757 | epot = -14.3443475105221 | etot = -5.62847190729599 +385000 ekin = 4.12092029135741 | erot = 4.70599192061983 | epot = -14.4553841196463 | etot = -5.62847190766905 +386000 ekin = 4.18945537161052 | erot = 4.71237691680779 | epot = -14.5303041965239 | etot = -5.62847190810561 +387000 ekin = 4.24770733743672 | erot = 4.6853187164418 | epot = -14.5614979619324 | etot = -5.62847190805387 +388000 ekin = 4.29400518231241 | erot = 4.62433064766082 | epot = -14.5468077376836 | etot = -5.62847190771033 +389000 ekin = 4.32973751034516 | erot = 4.53230747816488 | epot = -14.490516895674 | etot = -5.62847190716399 +390000 ekin = 4.35696496431934 | erot = 4.41432356916916 | epot = -14.3997604400568 | etot = -5.62847190656826 +391000 ekin = 4.37768888460328 | erot = 4.27672755002634 | epot = -14.2828883405661 | etot = -5.62847190593644 +392000 ekin = 4.39398588700305 | erot = 4.12625191226902 | epot = -14.1487097046515 | etot = -5.62847190537946 +393000 ekin = 4.40738241117814 | erot = 3.96936593197269 | epot = -14.0052202479737 | etot = -5.62847190482285 +394000 ekin = 4.41937568155273 | erot = 3.81285278688638 | epot = -13.8607003731014 | etot = -5.62847190466234 +395000 ekin = 4.429887681643 | erot = 3.66065946576785 | epot = -13.7190190519414 | etot = -5.62847190453055 +396000 ekin = 4.43847476589413 | erot = 3.51525603215846 | epot = -13.5822027024437 | etot = -5.6284719043911 +397000 ekin = 4.44517728397444 | erot = 3.37891512777923 | epot = -13.4525643159698 | etot = -5.62847190421616 +398000 ekin = 4.45064950026545 | erot = 3.25392386318522 | epot = -13.3330452674466 | etot = -5.62847190399591 +399000 ekin = 4.45613851378025 | erot = 3.14269651880886 | epot = -13.2273069363872 | etot = -5.62847190379807 +400000 ekin = 4.46297608306431 | erot = 3.04745583064105 | epot = -13.1389038172501 | etot = -5.62847190354471 +401000 ekin = 4.47275546002442 | erot = 2.97053701409529 | epot = -13.0717643774788 | etot = -5.62847190335911 +402000 ekin = 4.48672336701788 | erot = 2.91396522578301 | epot = -13.029160496141 | etot = -5.62847190334015 +403000 ekin = 4.50482841073211 | erot = 2.87870251807445 | epot = -13.0120028324215 | etot = -5.62847190361493 +404000 ekin = 4.524843257315 | erot = 2.86379686212345 | epot = -13.0171120236897 | etot = -5.6284719042513 +405000 ekin = 4.54178669954638 | erot = 2.8653512056657 | epot = -13.0356098106887 | etot = -5.62847190547664 +406000 ekin = 4.54812186978994 | erot = 2.8756562345168 | epot = -13.0522500109031 | etot = -5.62847190659635 +407000 ekin = 4.53567765664406 | erot = 2.88781666331989 | epot = -13.0519662273854 | etot = -5.62847190742146 +408000 ekin = 4.49806839875085 | erot = 2.89717319273749 | epot = -13.0237134991376 | etot = -5.62847190764926 +409000 ekin = 4.43289041828323 | erot = 2.9029317342836 | epot = -12.9642940598422 | etot = -5.62847190727535 +410000 ekin = 4.34222243514944 | erot = 2.90784571762389 | epot = -12.8785400593187 | etot = -5.62847190654535 +411000 ekin = 4.23122328985304 | erot = 2.91632332328884 | epot = -12.7760185189366 | etot = -5.62847190579472 +412000 ekin = 4.10591302472356 | erot = 2.93234263224213 | epot = -12.6667275622006 | etot = -5.62847190523494 +413000 ekin = 3.97147909139366 | erot = 2.95826875335732 | epot = -12.5582197496564 | etot = -5.62847190490539 +414000 ekin = 3.83169645331895 | erot = 2.99487215437993 | epot = -12.4550405124416 | etot = -5.62847190474269 +415000 ekin = 3.68915556889422 | erot = 3.04191716150965 | epot = -12.3595446350688 | etot = -5.62847190466496 +416000 ekin = 3.54575553260147 | erot = 3.09878213610582 | epot = -12.2730095733191 | etot = -5.62847190461177 +417000 ekin = 3.40315271148973 | erot = 3.16484246788968 | epot = -12.1964670839311 | etot = -5.62847190455169 +418000 ekin = 3.26306253875921 | erot = 3.23960054551429 | epot = -12.1311349887461 | etot = -5.62847190447262 +419000 ekin = 3.12743539448628 | erot = 3.32265867808808 | epot = -12.0785659769468 | etot = -5.62847190437241 +420000 ekin = 2.99854685250536 | erot = 3.41362396343085 | epot = -12.0406427201918 | etot = -5.62847190425557 +421000 ekin = 2.87901712494606 | erot = 3.5119788037687 | epot = -12.0194678328506 | etot = -5.62847190413584 +422000 ekin = 2.77174596054379 | erot = 3.61690112201243 | epot = -12.0171189865972 | etot = -5.62847190404102 +423000 ekin = 2.67973794666689 | erot = 3.72700827484235 | epot = -12.0352181255237 | etot = -5.62847190401442 +424000 ekin = 2.60579870930555 | erot = 3.84002717526432 | epot = -12.074297788682 | etot = -5.62847190411217 +425000 ekin = 2.55208954529187 | erot = 3.95244167891433 | epot = -12.1330031286045 | etot = -5.62847190439832 +426000 ekin = 2.51954653046236 | erot = 4.05920212805388 | epot = -12.2072205634457 | etot = -5.62847190492948 +427000 ekin = 2.50725893892059 | erot = 4.15363681828261 | epot = -12.2893676629178 | etot = -5.62847190571456 +428000 ekin = 2.51210485176412 | erot = 4.22782399612785 | epot = -12.3684007545411 | etot = -5.62847190664909 +429000 ekin = 2.52911833234268 | erot = 4.27377369071121 | epot = -12.4313639305338 | etot = -5.62847190747988 +430000 ekin = 2.55284926702148 | erot = 4.28551618825896 | epot = -12.4668373631688 | etot = -5.6284719078884 +431000 ekin = 2.57924139421313 | erot = 4.26142412036458 | epot = -12.4691374222602 | etot = -5.62847190768247 +432000 ekin = 2.60692475468281 | erot = 4.20541068246078 | epot = -12.4408073440803 | etot = -5.62847190693669 +433000 ekin = 2.63712842984009 | erot = 4.12604912501212 | epot = -12.3916494607877 | etot = -5.62847190593547 +434000 ekin = 2.67245542243098 | erot = 4.03405948921194 | epot = -12.3349868166311 | etot = -5.62847190498821 +435000 ekin = 2.71543854641988 | erot = 3.93961255970513 | epot = -12.2835230104087 | etot = -5.62847190428369 +436000 ekin = 2.76760991343117 | erot = 3.85063248522731 | epot = -12.2467143025347 | etot = -5.62847190387622 +437000 ekin = 2.82920515673023 | erot = 3.77223859649696 | epot = -12.2299156569534 | etot = -5.62847190372624 +438000 ekin = 2.89929820059969 | erot = 3.70707509974139 | epot = -12.2348452041086 | etot = -5.62847190376755 +439000 ekin = 2.97609334156257 | erot = 3.65590372387851 | epot = -12.2604689693811 | etot = -5.62847190394 +440000 ekin = 3.0572090661351 | erot = 3.61815200782515 | epot = -12.3038329781603 | etot = -5.62847190420003 +441000 ekin = 3.13989672829312 | erot = 3.5923230239825 | epot = -12.360691656793 | etot = -5.62847190451741 +442000 ekin = 3.2211992751893 | erot = 3.57626892518592 | epot = -12.4259401052482 | etot = -5.62847190487303 +443000 ekin = 3.29807867302227 | erot = 3.56737972994689 | epot = -12.4939303082158 | etot = -5.62847190524664 +444000 ekin = 3.36753883944179 | erot = 3.56276348926254 | epot = -12.5587742343224 | etot = -5.62847190561804 +445000 ekin = 3.42676046581367 | erot = 3.55942025918075 | epot = -12.6146526309594 | etot = -5.62847190596496 +446000 ekin = 3.47324383647347 | erot = 3.55443462308445 | epot = -12.6561503658264 | etot = -5.62847190626847 +447000 ekin = 3.50497354376933 | erot = 3.54511419619531 | epot = -12.6785596464708 | etot = -5.62847190650619 +448000 ekin = 3.52056213084159 | erot = 3.5297410071025 | epot = -12.678775044464 | etot = -5.62847190651992 +449000 ekin = 3.51939696591908 | erot = 3.50705904511348 | epot = -12.6549279176377 | etot = -5.6284719066051 +450000 ekin = 3.50164536054644 | erot = 3.47565071066506 | epot = -12.605767977811 | etot = -5.62847190659949 +451000 ekin = 3.46824790708968 | erot = 3.434721512032 | epot = -12.5314413256229 | etot = -5.62847190650123 +452000 ekin = 3.42090312737986 | erot = 3.38414558730049 | epot = -12.433520620992 | etot = -5.62847190631168 +453000 ekin = 3.36201791829813 | erot = 3.32449206046166 | epot = -12.3149818847957 | etot = -5.62847190603594 +454000 ekin = 3.29463316061968 | erot = 3.2570173981978 | epot = -12.1801224645013 | etot = -5.62847190568382 +455000 ekin = 3.22233274900136 | erot = 3.18360703277462 | epot = -12.034411687045 | etot = -5.62847190526907 +456000 ekin = 3.14914248629959 | erot = 3.10666992198597 | epot = -11.884284313096 | etot = -5.62847190481048 +457000 ekin = 3.07939737174129 | erot = 3.02894564058933 | epot = -11.7368149166696 | etot = -5.62847190433899 +458000 ekin = 3.01756413268935 | erot = 2.95322108562861 | epot = -11.5992571221695 | etot = -5.62847190385151 +459000 ekin = 2.96810632524382 | erot = 2.88249754736357 | epot = -11.4790757760119 | etot = -5.62847190340455 +460000 ekin = 2.93513889003322 | erot = 2.81955267521 | epot = -11.3831634682776 | etot = -5.6284719030344 +461000 ekin = 2.92205746388576 | erot = 2.76669234907988 | epot = -11.3172217157448 | etot = -5.62847190277913 +462000 ekin = 2.93114290150317 | erot = 2.72556812595781 | epot = -11.2851829301332 | etot = -5.62847190267221 +463000 ekin = 2.96319319680066 | erot = 2.69703193761399 | epot = -11.2886970371507 | etot = -5.62847190273605 +464000 ekin = 3.01726238568611 | erot = 2.68105615130189 | epot = -11.326790439963 | etot = -5.62847190297497 +465000 ekin = 3.09058398932049 | erot = 2.67674994759099 | epot = -11.3958058402812 | etot = -5.62847190336969 +466000 ekin = 3.17872270900206 | erot = 2.68248866700377 | epot = -11.4896832798861 | etot = -5.62847190388032 +467000 ekin = 3.27594114496115 | erot = 2.69614045585657 | epot = -11.6005535052724 | etot = -5.62847190445465 +468000 ekin = 3.37571282133917 | erot = 2.7153402624028 | epot = -11.7195249887813 | etot = -5.62847190503931 +469000 ekin = 3.47128178262938 | erot = 2.73774679763355 | epot = -11.8375004858527 | etot = -5.62847190558975 +470000 ekin = 3.55617737699295 | erot = 2.76123628661555 | epot = -11.9458855696824 | etot = -5.62847190607386 +471000 ekin = 3.6246330939994 | erot = 2.78402790004091 | epot = -12.0371329005091 | etot = -5.62847190646883 +472000 ekin = 3.67190559892769 | erot = 2.80477124778906 | epot = -12.1051487534733 | etot = -5.62847190675652 +473000 ekin = 3.69451868441339 | erot = 2.82263116141129 | epot = -12.1456217527447 | etot = -5.62847190691997 +474000 ekin = 3.690457463319 | erot = 2.83737882568697 | epot = -12.1563081959514 | etot = -5.62847190694547 +475000 ekin = 3.65932116351354 | erot = 2.84946541726914 | epot = -12.1372584876075 | etot = -5.62847190682481 +476000 ekin = 3.60242486139365 | erot = 2.86004016498472 | epot = -12.0909369329381 | etot = -5.62847190655976 +477000 ekin = 3.52282746240941 | erot = 2.87088465735228 | epot = -12.0221840259233 | etot = -5.62847190616159 +478000 ekin = 3.42525452631152 | erot = 2.88424967269603 | epot = -11.9379761046733 | etot = -5.62847190566571 +479000 ekin = 3.31588349740451 | erot = 2.90254646895417 | epot = -11.8469018714746 | etot = -5.62847190511589 +480000 ekin = 3.20192949247412 | erot = 2.92801081389738 | epot = -11.7584122109498 | etot = -5.62847190457828 +481000 ekin = 3.09102106842349 | erot = 2.962275100393 | epot = -11.68176807295 | etot = -5.6284719041335 +482000 ekin = 2.99039932402913 | erot = 3.00590839367439 | epot = -11.6247796215674 | etot = -5.62847190386392 +483000 ekin = 2.90605693346212 | erot = 3.0579980296226 | epot = -11.5925268669205 | etot = -5.62847190383583 +484000 ekin = 2.84200171526081 | erot = 3.11586840861443 | epot = -11.586342027954 | etot = -5.62847190407872 +485000 ekin = 2.81072036469033 | erot = 3.03665546470463 | epot = -11.4758477219315 | etot = -5.62847189253652 +486000 ekin = 2.99172671784441 | erot = 2.89028588609549 | epot = -11.5104845146674 | etot = -5.6284719107275 +487000 ekin = 3.04661020883305 | erot = 2.89516257154732 | epot = -11.5702446860141 | etot = -5.62847190563374 +488000 ekin = 3.02813445461909 | erot = 2.91755814175032 | epot = -11.5741645019042 | etot = -5.62847190553475 +489000 ekin = 3.0291817318923 | erot = 2.94703274342082 | epot = -11.6046863809146 | etot = -5.62847190560147 +490000 ekin = 3.04920929974356 | erot = 2.98299921438345 | epot = -11.6606804199472 | etot = -5.62847190582018 +491000 ekin = 3.08564623420881 | erot = 3.02458607701207 | epot = -11.7387042173395 | etot = -5.62847190611864 +492000 ekin = 3.13426650213357 | erot = 3.07113014036676 | epot = -11.8338685489377 | etot = -5.62847190643739 +493000 ekin = 3.19024782354288 | erot = 3.12246736374614 | epot = -11.9411870939343 | etot = -5.62847190664525 +494000 ekin = 3.24418110399159 | erot = 3.17757093523865 | epot = -12.0502240477464 | etot = -5.62847200851614 +495000 ekin = 3.12930691881805 | erot = 3.12025770000067 | epot = -11.8780365336473 | etot = -5.62847191482857 +496000 ekin = 3.38154400856943 | erot = 3.12702216680609 | epot = -12.1370381395841 | etot = -5.62847196420855 +497000 ekin = 3.5379633430085 | erot = 3.2134524018408 | epot = -12.3798876660854 | etot = -5.62847192123606 +498000 ekin = 3.54725242242046 | erot = 3.31274815694437 | epot = -12.4884725006184 | etot = -5.62847192125361 +499000 ekin = 3.54686752390257 | erot = 3.42936350671392 | epot = -12.6047029519614 | etot = -5.62847192134493 +500000 ekin = 3.53611629142107 | erot = 3.5621447184912 | epot = -12.7267329314238 | etot = -5.62847192151152 +501000 ekin = 3.51474019582421 | erot = 3.7083124006301 | epot = -12.8515245182113 | etot = -5.62847192175698 +502000 ekin = 3.48291543615832 | erot = 3.86351597858801 | epot = -12.9749033367362 | etot = -5.62847192198988 +503000 ekin = 3.44167367983497 | erot = 4.02200657195978 | epot = -13.0921521741415 | etot = -5.62847192234678 +504000 ekin = 3.3916656193754 | erot = 4.17733332043199 | epot = -13.1974708625473 | etot = -5.6284719227399 +505000 ekin = 3.33344269450503 | erot = 4.32266370128013 | epot = -13.2845783189161 | etot = -5.62847192313095 +506000 ekin = 3.26726906279279 | erot = 4.45157764164499 | epot = -13.347318627836 | etot = -5.62847192339819 +507000 ekin = 3.19388361649229 | erot = 4.55898983229981 | epot = -13.3813453722761 | etot = -5.62847192348402 +508000 ekin = 3.1146272404848 | erot = 4.64207406472587 | epot = -13.3851732285439 | etot = -5.62847192333327 +509000 ekin = 3.03154551889222 | erot = 4.70083202644274 | epot = -13.3608494682894 | etot = -5.62847192295445 +510000 ekin = 2.94513058610523 | erot = 4.73730594222444 | epot = -13.3109084508144 | etot = -5.62847192248476 +511000 ekin = 2.85640718493158 | erot = 4.75516581382911 | epot = -13.2400449206807 | etot = -5.62847192192004 +512000 ekin = 2.7685448252352 | erot = 4.75962991523576 | epot = -13.1566466618343 | etot = -5.62847192136329 +513000 ekin = 2.68465921481286 | erot = 4.75599513194568 | epot = -13.0691262676556 | etot = -5.62847192089705 +514000 ekin = 2.60745568312153 | erot = 4.74870168660043 | epot = -12.9846292903035 | etot = -5.62847192058154 +515000 ekin = 2.53899080261884 | erot = 4.74082869238916 | epot = -12.908291415412 | etot = -5.62847192040399 +516000 ekin = 2.48057862894501 | erot = 4.73416754063572 | epot = -12.8432180899358 | etot = -5.62847192035506 +517000 ekin = 2.43281299018052 | erot = 4.72933651073029 | epot = -12.7906214213124 | etot = -5.62847192040158 +518000 ekin = 2.39567246198618 | erot = 4.72611868195944 | epot = -12.7502630644488 | etot = -5.6284719205032 +519000 ekin = 2.36868008075511 | erot = 4.72386163460508 | epot = -12.7210136359791 | etot = -5.6284719206189 +520000 ekin = 2.3510906803018 | erot = 4.72186744280268 | epot = -12.7014300438176 | etot = -5.62847192071307 +521000 ekin = 2.34207426122853 | erot = 4.71970227704795 | epot = -12.690248459041 | etot = -5.62847192076452 +522000 ekin = 2.3408585839593 | erot = 4.717351137329 | epot = -12.6866816420599 | etot = -5.62847192077156 +523000 ekin = 2.34541603964687 | erot = 4.65571671275286 | epot = -12.62960468288 | etot = -5.62847193048032 +524000 ekin = 2.39460269537327 | erot = 4.5440923968237 | epot = -12.5671670124743 | etot = -5.6284719202773 +525000 ekin = 2.51755565343829 | erot = 4.49060445329404 | epot = -12.6366320324554 | etot = -5.6284719257231 +526000 ekin = 2.63891940338083 | erot = 4.49670026133261 | epot = -12.7640916024971 | etot = -5.62847193778366 +527000 ekin = 2.68130557079429 | erot = 4.50503337382341 | epot = -12.81481087471 | etot = -5.62847193009234 +528000 ekin = 2.71450795012238 | erot = 4.51098798635674 | epot = -12.8539678666714 | etot = -5.62847193019227 +529000 ekin = 2.74727192396273 | erot = 4.51402301148384 | epot = -12.8897668657089 | etot = -5.6284719302623 +530000 ekin = 2.77952118316763 | erot = 4.51256666257441 | epot = -12.9205597760307 | etot = -5.62847193028861 +531000 ekin = 2.81130699781853 | erot = 4.50555264770735 | epot = -12.9453315757932 | etot = -5.62847193026728 +532000 ekin = 2.84274553230611 | erot = 4.49253106983451 | epot = -12.9637485323479 | etot = -5.62847193020728 +533000 ekin = 2.87393313772675 | erot = 4.47361780235876 | epot = -12.9760228702139 | etot = -5.62847193012842 +534000 ekin = 2.90486933810437 | erot = 4.4492884461776 | epot = -12.982629714336 | etot = -5.62847193005404 +535000 ekin = 2.93541519867713 | erot = 4.42010482065887 | epot = -12.983991949336 | etot = -5.62847192999997 +536000 ekin = 2.96529830149696 | erot = 4.38649798395868 | epot = -12.9802682154263 | etot = -5.62847192997066 +537000 ekin = 2.9941546715244 | erot = 4.34867665836289 | epot = -12.9713032598383 | etot = -5.62847192995098 +538000 ekin = 3.02158801650267 | erot = 4.30669342609435 | epot = -12.9567533725476 | etot = -5.62847192995063 +539000 ekin = 3.04722844373896 | erot = 4.26048951904726 | epot = -12.9361898927328 | etot = -5.62847192994659 +540000 ekin = 3.07077963643902 | erot = 4.21000980478417 | epot = -12.9092613711529 | etot = -5.62847192992969 +541000 ekin = 3.09204730616454 | erot = 4.15535061585166 | epot = -12.8758698519111 | etot = -5.62847192989485 +542000 ekin = 3.11094831332973 | erot = 4.09682671838095 | epot = -12.8362469615525 | etot = -5.62847192984182 +543000 ekin = 3.12750284882097 | erot = 4.03499383130383 | epot = -12.7909686098982 | etot = -5.62847192977342 +544000 ekin = 3.14181233917186 | erot = 3.9706269261982 | epot = -12.7409111950686 | etot = -5.6284719296985 +545000 ekin = 3.15402369277355 | erot = 3.9046220841584 | epot = -12.6871177065573 | etot = -5.62847192962532 +546000 ekin = 3.16427777376567 | erot = 3.8380946572635 | epot = -12.6308443605863 | etot = -5.62847192955709 +547000 ekin = 3.17263245314417 | erot = 3.7724854223622 | epot = -12.5735898050362 | etot = -5.62847192952988 +548000 ekin = 3.17905114127017 | erot = 3.70842416474136 | epot = -12.5159472355486 | etot = -5.62847192953704 +549000 ekin = 3.18335924851677 | erot = 3.646194434218 | epot = -12.4580256122719 | etot = -5.62847192953711 +550000 ekin = 3.18506506659257 | erot = 3.58603484427266 | epot = -12.3995718405164 | etot = -5.62847192965112 +551000 ekin = 3.18354118865646 | erot = 3.52751972613024 | epot = -12.3395328445766 | etot = -5.62847192978987 +552000 ekin = 3.17814056099685 | erot = 3.46973317227459 | epot = -12.2763456632029 | etot = -5.62847192993142 +553000 ekin = 3.16816249047943 | erot = 3.4118771629193 | epot = -12.2085115834413 | etot = -5.62847193004256 +554000 ekin = 3.152974640569 | erot = 3.35363386891104 | epot = -12.1350804395661 | etot = -5.62847193008603 +555000 ekin = 3.13218065543358 | erot = 3.29554931590148 | epot = -12.0562019013624 | etot = -5.62847193002736 +556000 ekin = 3.10581995744964 | erot = 3.23932890453177 | epot = -11.9736207918255 | etot = -5.62847192984405 +557000 ekin = 3.07457883900136 | erot = 3.18795403306235 | epot = -11.8910048015923 | etot = -5.62847192952859 +558000 ekin = 3.0399826265664 | erot = 3.14553707334498 | epot = -11.8139916290184 | etot = -5.62847192910703 +559000 ekin = 3.00450378989002 | erot = 3.1169371283537 | epot = -11.7499128468228 | etot = -5.62847192857912 +560000 ekin = 2.97145203627554 | erot = 3.10758181984466 | epot = -11.7075057841409 | etot = -5.62847192802067 +561000 ekin = 2.94451934107631 | erot = 3.12267269752084 | epot = -11.6956639661595 | etot = -5.62847192756238 +562000 ekin = 2.92714140963741 | erot = 3.16633554920152 | epot = -11.7219488860852 | etot = -5.62847192724623 +563000 ekin = 2.9220614763248 | erot = 3.24077054351229 | epot = -11.7913039470345 | etot = -5.62847192719737 +564000 ekin = 2.93031627661537 | erot = 3.34563410952266 | epot = -11.904422313636 | etot = -5.62847192749801 +565000 ekin = 2.95068712298472 | erot = 3.47751232959147 | epot = -12.0566713807284 | etot = -5.62847192815217 +566000 ekin = 2.97962685527569 | erot = 3.62985521352484 | epot = -12.2379539979236 | etot = -5.62847192912305 +567000 ekin = 3.01171593581948 | erot = 3.79324477334104 | epot = -12.4334326394742 | etot = -5.6284719303137 +568000 ekin = 3.04054477454128 | erot = 3.95610049169994 | epot = -12.6251171978273 | etot = -5.62847193158611 +569000 ekin = 3.05981811086283 | erot = 4.10576505731969 | epot = -12.7940551009638 | etot = -5.62847193278128 +570000 ekin = 3.06446758305144 | erot = 4.22987220708192 | epot = -12.922811723873 | etot = -5.62847193373966 +571000 ekin = 3.05159191048677 | erot = 4.31782950105469 | epot = -12.9978933458657 | etot = -5.62847193432422 +572000 ekin = 3.02108996846969 | erot = 4.36217384040604 | epot = -13.0117357433222 | etot = -5.62847193444643 +573000 ekin = 2.97589592653743 | erot = 4.35953364445579 | epot = -12.9639015050781 | etot = -5.62847193408484 +574000 ekin = 2.9217726095476 | erot = 4.31098813645812 | epot = -12.8612326793025 | etot = -5.62847193329677 +575000 ekin = 2.86675845152662 | erot = 4.22206447601689 | epot = -12.7172948575799 | etot = -5.62847193003638 +576000 ekin = 2.82238695050776 | erot = 4.11002108698041 | epot = -12.5608799670038 | etot = -5.62847192951559 +577000 ekin = 2.79586021294431 | erot = 3.98405314231564 | epot = -12.4083852843453 | etot = -5.62847192908532 +578000 ekin = 2.7906267865537 | erot = 3.84816173897867 | epot = -12.2672604543784 | etot = -5.62847192884604 +579000 ekin = 2.80727876771314 | erot = 3.70630768395844 | epot = -12.1420583805015 | etot = -5.6284719288299 +580000 ekin = 2.84308800290578 | erot = 3.56147502220943 | epot = -12.033034954412 | etot = -5.62847192929679 +581000 ekin = 2.89275945174584 | erot = 3.4167770803592 | epot = -11.9380084614761 | etot = -5.62847192937104 +582000 ekin = 2.94948274103276 | erot = 3.2785263562891 | epot = -11.8564810267625 | etot = -5.62847192944067 +583000 ekin = 3.00600312784595 | erot = 3.15339507865486 | epot = -11.7878701359251 | etot = -5.62847192942433 +584000 ekin = 3.05615870305645 | erot = 3.04800743031942 | epot = -11.7326380626758 | etot = -5.62847192929997 +585000 ekin = 3.09596263910765 | erot = 2.96828908152132 | epot = -11.6927236497189 | etot = -5.6284719290899 +586000 ekin = 3.1240729820118 | erot = 2.91878541589529 | epot = -11.6713303267329 | etot = -5.62847192882581 +587000 ekin = 3.14174614222812 | erot = 2.90225430094425 | epot = -11.6724723717087 | etot = -5.62847192853628 +588000 ekin = 3.1524003162434 | erot = 2.91960613645308 | epot = -11.7004783809564 | etot = -5.62847192825996 +589000 ekin = 3.16081808259293 | erot = 2.97006448177757 | epot = -11.7593544924097 | etot = -5.62847192803921 +590000 ekin = 3.17204827388567 | erot = 3.05134069932488 | epot = -11.8518609011252 | etot = -5.62847192791469 +591000 ekin = 3.19150299843264 | erot = 3.16015018738911 | epot = -11.9801251138133 | etot = -5.6284719279916 +592000 ekin = 3.22264872307499 | erot = 3.29204057523907 | epot = -12.1431612266306 | etot = -5.62847192831653 +593000 ekin = 3.26585695468827 | erot = 3.44092346946795 | epot = -12.3352523530142 | etot = -5.62847192885796 +594000 ekin = 3.31918005201003 | erot = 3.59965335610763 | epot = -12.5473053376812 | etot = -5.62847192956349 +595000 ekin = 3.37897127087938 | erot = 3.76045843951374 | epot = -12.7679016406818 | etot = -5.62847193028864 +596000 ekin = 3.43824068583499 | erot = 3.91359738335248 | epot = -12.9803100018114 | etot = -5.62847193262389 +597000 ekin = 3.48744876802532 | erot = 4.04782437870026 | epot = -13.1637450799831 | etot = -5.62847193325755 +598000 ekin = 3.52187002174033 | erot = 4.1569858043421 | epot = -13.3073277596942 | etot = -5.62847193361181 +599000 ekin = 3.53831455075583 | erot = 4.23767846718814 | epot = -13.4044649516274 | etot = -5.62847193368348 +600000 ekin = 3.53510970432726 | erot = 4.28920847112016 | epot = -13.452790108963 | etot = -5.62847193351559 +601000 ekin = 3.51191041819736 | erot = 4.31320178201164 | epot = -13.4535841333868 | etot = -5.62847193317776 +602000 ekin = 3.46937521147322 | erot = 4.31295152745267 | epot = -13.4107986716704 | etot = -5.62847193274446 +603000 ekin = 3.40882221241426 | erot = 4.29270411933321 | epot = -13.3299982640245 | etot = -5.62847193227706 +604000 ekin = 3.33194570981526 | erot = 4.25705245868206 | epot = -13.2174701003137 | etot = -5.62847193181633 +605000 ekin = 3.24062643786331 | erot = 4.21052248041457 | epot = -13.0796208496601 | etot = -5.62847193138225 +606000 ekin = 3.13683319323927 | erot = 4.15735875798811 | epot = -12.9226638822062 | etot = -5.62847193097882 +607000 ekin = 3.02259481107608 | erot = 4.10146703774399 | epot = -12.7525337794202 | etot = -5.62847193060012 +608000 ekin = 2.90001652258154 | erot = 4.04645475157649 | epot = -12.574943204394 | etot = -5.62847193023597 +609000 ekin = 2.77131728805922 | erot = 3.99571460781224 | epot = -12.3955038257476 | etot = -5.62847192987615 +610000 ekin = 2.63886938888048 | erot = 3.95250622990976 | epot = -12.2198475483046 | etot = -5.62847192951437 +611000 ekin = 2.50524882247892 | erot = 3.92003293777695 | epot = -12.0537536891167 | etot = -5.62847192886078 +612000 ekin = 2.37382087279007 | erot = 3.90218869853792 | epot = -11.9044814998599 | etot = -5.62847192853195 +613000 ekin = 2.24769613360656 | erot = 3.90186788749861 | epot = -11.7780359493281 | etot = -5.62847192822294 +614000 ekin = 2.12975142860572 | erot = 3.92103062115479 | epot = -11.6792539777365 | etot = -5.62847192797597 +615000 ekin = 2.02283676461716 | erot = 3.96080056830067 | epot = -11.6121092607438 | etot = -5.62847192782593 +616000 ekin = 1.92967019041878 | erot = 4.02099162186615 | epot = -11.579133740091 | etot = -5.62847192780604 +617000 ekin = 1.85273791857026 | erot = 4.09974474408036 | epot = -11.5809545905959 | etot = -5.62847192794533 +618000 ekin = 1.79420296290766 | erot = 4.19322703626905 | epot = -11.6159019274337 | etot = -5.62847192825703 +619000 ekin = 1.75583197424195 | erot = 4.29552606651499 | epot = -11.6798299694835 | etot = -5.62847192872651 +620000 ekin = 1.73895870094446 | erot = 4.39891672379093 | epot = -11.7663473540351 | etot = -5.62847192929971 +621000 ekin = 1.74449834712895 | erot = 4.49462250669986 | epot = -11.8675927837139 | etot = -5.62847192988505 +622000 ekin = 1.77300875725232 | erot = 4.57403518095986 | epot = -11.9755158685887 | etot = -5.62847193037655 +623000 ekin = 1.82476626665333 | erot = 4.63011744399526 | epot = -12.0833556413381 | etot = -5.62847193068951 +624000 ekin = 1.89980556096372 | erot = 4.65854151397894 | epot = -12.1868190057356 | etot = -5.62847193079293 +625000 ekin = 1.99788931008649 | erot = 4.65817060165253 | epot = -12.2845318424541 | etot = -5.6284719307151 +626000 ekin = 2.11841939009616 | erot = 4.63077870087959 | epot = -12.3776700214989 | etot = -5.62847193052312 +627000 ekin = 2.26034340502548 | erot = 4.58024268390528 | epot = -12.4690580192171 | etot = -5.62847193028638 +628000 ekin = 2.42211143985386 | erot = 4.51161612045591 | epot = -12.5621994903691 | etot = -5.6284719300593 +629000 ekin = 2.60047669415179 | erot = 4.43316974500275 | epot = -12.6621183685534 | etot = -5.62847192939883 +630000 ekin = 2.7503574900296 | erot = 4.3100390573783 | epot = -12.6888685131096 | etot = -5.62847196570167 +631000 ekin = 2.81471524142744 | erot = 4.11774535981825 | epot = -12.560932537004 | etot = -5.6284719357583 +632000 ekin = 2.95867552219892 | erot = 4.07926707204035 | epot = -12.6664145271043 | etot = -5.62847193286502 +633000 ekin = 3.21010693597188 | erot = 4.20581326818235 | epot = -13.0443921662251 | etot = -5.62847196207084 +634000 ekin = 3.41641131498702 | erot = 4.25928215922315 | epot = -13.3041654105749 | etot = -5.62847193636469 +635000 ekin = 3.57385274074614 | erot = 4.24018711593412 | epot = -13.4425117938152 | etot = -5.62847193713496 +636000 ekin = 3.71894531192207 | erot = 4.21896102694803 | epot = -13.5663782768412 | etot = -5.62847193797114 +637000 ekin = 3.84555962848383 | erot = 4.19009538983304 | epot = -13.6641269569835 | etot = -5.62847193866661 +638000 ekin = 3.94874232725405 | erot = 4.14881281916048 | epot = -13.72602708545 | etot = -5.62847193903547 +639000 ekin = 4.02564653203983 | erot = 4.09271382108853 | epot = -13.7468322921298 | etot = -5.62847193900142 +640000 ekin = 4.07582551371721 | erot = 4.02260436107351 | epot = -13.7269018134047 | etot = -5.628471938614 +641000 ekin = 4.10019063769985 | erot = 3.94203419554565 | epot = -13.6706967717062 | etot = -5.62847193846072 +642000 ekin = 4.09923586000013 | erot = 3.85569636498804 | epot = -13.5834041628699 | etot = -5.6284719378817 +643000 ekin = 4.07616079985079 | erot = 3.76850329621968 | epot = -13.4731360334278 | etot = -5.62847193735732 +644000 ekin = 4.03483546311363 | erot = 3.68428538400513 | epot = -13.3475927840616 | etot = -5.62847193694285 +645000 ekin = 3.97939693539872 | erot = 3.60521279235852 | epot = -13.2130816643787 | etot = -5.62847193662148 +646000 ekin = 3.91424157398736 | erot = 3.53197746505452 | epot = -13.0746909753807 | etot = -5.62847193633883 +647000 ekin = 3.84412108358933 | erot = 3.46430751165856 | epot = -12.9369005314278 | etot = -5.62847193617996 +648000 ekin = 3.77442093454335 | erot = 3.40030625090033 | epot = -12.8031991213061 | etot = -5.62847193586241 +649000 ekin = 3.71064844406707 | erot = 3.33902116852718 | epot = -12.6781415481349 | etot = -5.62847193554064 +650000 ekin = 3.65777288966146 | erot = 3.28036981753718 | epot = -12.5666146424668 | etot = -5.62847193526817 +651000 ekin = 3.61962254756271 | erot = 3.22458240428293 | epot = -12.4726768869373 | etot = -5.62847193509165 +652000 ekin = 3.5983886698494 | erot = 3.17201593039475 | epot = -12.3988765352733 | etot = -5.62847193502919 +653000 ekin = 3.59447660063664 | erot = 3.12302902486399 | epot = -12.3459775605649 | etot = -5.62847193506423 +654000 ekin = 3.60674141926213 | erot = 3.07797678372087 | epot = -12.3131901381398 | etot = -5.62847193515675 +655000 ekin = 3.63298841319899 | erot = 3.03728497083513 | epot = -12.298745319302 | etot = -5.62847193526783 +656000 ekin = 3.67052655538393 | erot = 3.00147990307841 | epot = -12.3004783938467 | etot = -5.62847193538435 +657000 ekin = 3.71734630715188 | erot = 2.97084073563873 | epot = -12.3166589781819 | etot = -5.62847193539126 +658000 ekin = 3.75778663152406 | erot = 2.94872940868083 | epot = -12.3349879989909 | etot = -5.62847195878602 +659000 ekin = 3.70128994157181 | erot = 2.99267200690746 | epot = -12.3224338842044 | etot = -5.62847193572512 +660000 ekin = 3.77980484703633 | erot = 3.05081678610233 | epot = -12.4590935972117 | etot = -5.62847196407309 +661000 ekin = 3.87674047152168 | erot = 3.0204372245258 | epot = -12.5256496414073 | etot = -5.62847194535981 +662000 ekin = 3.96189665332223 | erot = 2.97294510662936 | epot = -12.5633137062543 | etot = -5.62847194630273 +663000 ekin = 4.0323399214187 | erot = 2.90724728967078 | epot = -12.5680591574168 | etot = -5.62847194632729 +664000 ekin = 4.08703350805266 | erot = 2.8237107412405 | epot = -12.5392161951014 | etot = -5.62847194580827 +665000 ekin = 4.13016908298482 | erot = 2.72591755760377 | epot = -12.4845585856393 | etot = -5.62847194505068 +666000 ekin = 4.16485763716588 | erot = 2.62158318056137 | epot = -12.4149127617997 | etot = -5.6284719440724 +667000 ekin = 4.19388444256735 | erot = 2.52048046545659 | epot = -12.3428368513381 | etot = -5.62847194331417 +668000 ekin = 4.2197011138852 | erot = 2.43117566524618 | epot = -12.279348721894 | etot = -5.62847194276262 +669000 ekin = 4.24419480087444 | erot = 2.35970998738712 | epot = -12.2323767306649 | etot = -5.62847194240331 +670000 ekin = 4.26650932865956 | erot = 2.31009212963202 | epot = -12.205073400566 | etot = -5.6284719422744 +671000 ekin = 4.28028750606661 | erot = 2.28394068936243 | epot = -12.1927001376509 | etot = -5.62847194222186 +672000 ekin = 4.28604953841681 | erot = 2.28087700932289 | epot = -12.1953984899257 | etot = -5.62847194218603 +673000 ekin = 4.28538321009053 | erot = 2.29981058102313 | epot = -12.2136657332555 | etot = -5.62847194214187 +674000 ekin = 4.28032637914606 | erot = 2.33931519983992 | epot = -12.2481135210873 | etot = -5.62847194210128 +675000 ekin = 4.27310613172282 | erot = 2.39770546325545 | epot = -12.2992835370902 | etot = -5.62847194211198 +676000 ekin = 4.26563141872319 | erot = 2.47283047848192 | epot = -12.3669338394774 | etot = -5.62847194227226 +677000 ekin = 4.25873601051767 | erot = 2.56159475129278 | epot = -12.4488027044409 | etot = -5.62847194263047 +678000 ekin = 4.25154383433598 | erot = 2.65951246655273 | epot = -12.5395282441259 | etot = -5.62847194323716 +679000 ekin = 4.24120573486625 | erot = 2.76057514742513 | epot = -12.6302528263285 | etot = -5.62847194403713 +680000 ekin = 4.22320051199589 | erot = 2.8577068909422 | epot = -12.7093793478055 | etot = -5.62847194486737 +681000 ekin = 4.19242845467527 | erot = 2.94400272534198 | epot = -12.7649031255142 | etot = -5.6284719454969 +682000 ekin = 4.14477706350661 | erot = 3.01435956371948 | epot = -12.7876085729696 | etot = -5.62847194574355 +683000 ekin = 4.07850194590293 | erot = 3.0666968929119 | epot = -12.7736707843732 | etot = -5.62847194555838 +684000 ekin = 3.98766788586786 | erot = 3.09062770629772 | epot = -12.7067675425492 | etot = -5.62847195038364 +685000 ekin = 3.87609976038648 | erot = 3.07213118833004 | epot = -12.5767028923904 | etot = -5.6284719436739 +686000 ekin = 3.78865422808705 | erot = 3.0537998251476 | epot = -12.4709259955823 | etot = -5.62847194234768 +687000 ekin = 3.72885638141783 | erot = 3.0512831038631 | epot = -12.4086114325096 | etot = -5.62847194722862 +688000 ekin = 3.6548808547633 | erot = 3.04382149752739 | epot = -12.3271742986283 | etot = -5.62847194633765 +689000 ekin = 3.57606770161188 | erot = 3.03834252490863 | epot = -12.2428821721519 | etot = -5.62847194563136 +690000 ekin = 3.51634425581226 | erot = 3.04775260785467 | epot = -12.1925688087854 | etot = -5.62847194511852 +691000 ekin = 3.47971445769588 | erot = 3.07622358472064 | epot = -12.1844099872813 | etot = -5.62847194486478 +692000 ekin = 3.46765181287758 | erot = 3.12642449714008 | epot = -12.2225482549492 | etot = -5.62847194493155 +693000 ekin = 3.47854301587009 | erot = 3.19918358098635 | epot = -12.3061985421888 | etot = -5.62847194533241 +694000 ekin = 3.50760869836038 | erot = 3.29340441047934 | epot = -12.4294850548493 | etot = -5.62847194600957 +695000 ekin = 3.54747029199626 | erot = 3.40637947909001 | epot = -12.5823217179315 | etot = -5.62847194684524 +696000 ekin = 3.58927155200529 | erot = 3.53441505490595 | epot = -12.7521585546129 | etot = -5.6284719477017 +697000 ekin = 3.62399868557745 | erot = 3.67347767301628 | epot = -12.9259483070505 | etot = -5.62847194845679 +698000 ekin = 3.64429609790095 | erot = 3.81929275594453 | epot = -13.0920608029479 | etot = -5.62847194910241 +699000 ekin = 3.64411727683406 | erot = 3.96826912288242 | epot = -13.2408583492345 | etot = -5.62847194951805 +700000 ekin = 3.61972386507404 | erot = 4.11779628913867 | epot = -13.3659921038979 | etot = -5.62847194968518 +701000 ekin = 3.57045543159744 | erot = 4.26605645121247 | epot = -13.4649838325435 | etot = -5.62847194973359 +702000 ekin = 3.49917622974374 | erot = 4.4103702949508 | epot = -13.5380184743033 | etot = -5.62847194960877 +703000 ekin = 3.41079978170358 | erot = 4.54773448474831 | epot = -13.5870062158287 | etot = -5.62847194937682 +704000 ekin = 3.31149657270676 | erot = 4.6756046408261 | epot = -13.6155731626141 | etot = -5.62847194908128 +705000 ekin = 3.20807903060945 | erot = 4.79162132878981 | epot = -13.628172308179 | etot = -5.62847194877975 +706000 ekin = 3.10702043908999 | erot = 4.89365607492231 | epot = -13.6291484625546 | etot = -5.62847194854233 +707000 ekin = 3.01353531422026 | erot = 4.97967086403023 | epot = -13.6216781266884 | etot = -5.62847194843788 +708000 ekin = 2.93091332956849 | erot = 5.04739802040307 | epot = -13.6067832984855 | etot = -5.62847194851397 +709000 ekin = 2.86026033884964 | erot = 5.09399325374139 | epot = -13.5827255413625 | etot = -5.62847194877149 +710000 ekin = 2.80069789546349 | erot = 5.11589857272134 | epot = -13.5450684173414 | etot = -5.62847194915653 +711000 ekin = 2.74994326412216 | erot = 5.10911210204212 | epot = -13.4875273157305 | etot = -5.62847194956624 +712000 ekin = 2.7050985703084 | erot = 5.06990681725726 | epot = -13.403477337442 | etot = -5.62847194987633 +713000 ekin = 2.66343594245662 | erot = 4.9958228255835 | epot = -13.2877307180213 | etot = -5.62847194998114 +714000 ekin = 2.62297982869924 | erot = 4.8865841179905 | epot = -13.1380358965202 | etot = -5.62847194983045 +715000 ekin = 2.58275404761751 | erot = 4.74456650492436 | epot = -12.9557925019884 | etot = -5.62847194944654 +716000 ekin = 2.5426793398065 | erot = 4.57461726448396 | epot = -12.7457685531992 | etot = -5.62847194890871 +717000 ekin = 2.50334692016308 | erot = 4.38348005438083 | epot = -12.5152989225401 | etot = -5.62847194799621 +718000 ekin = 2.4686718204679 | erot = 4.18280619282889 | epot = -12.2799499610364 | etot = -5.62847194773966 +719000 ekin = 2.44027484657121 | erot = 3.97913844266094 | epot = -12.047885236721 | etot = -5.62847194748881 +720000 ekin = 2.41790751023352 | erot = 3.77617089290506 | epot = -11.8225503503867 | etot = -5.62847194724809 +721000 ekin = 2.40130900313552 | erot = 3.57751641362776 | epot = -11.6072973637835 | etot = -5.62847194702017 +722000 ekin = 2.39001969432109 | erot = 3.38620933336079 | epot = -11.4047009746952 | etot = -5.62847194701334 +723000 ekin = 2.3828880820704 | erot = 3.20447847597663 | epot = -11.215838504763 | etot = -5.62847194671593 +724000 ekin = 2.38038137247374 | erot = 3.03585463087247 | epot = -11.0447079497915 | etot = -5.62847194644529 +725000 ekin = 2.38334904374461 | erot = 2.88343528873249 | epot = -10.8952562786821 | etot = -5.62847194620497 +726000 ekin = 2.39277988809285 | erot = 2.74974572525579 | epot = -10.7709975593489 | etot = -5.62847194600029 +727000 ekin = 2.40968215734596 | erot = 2.63676770304837 | epot = -10.6749218062317 | etot = -5.6284719458374 +728000 ekin = 2.42515138001133 | erot = 2.54412147904229 | epot = -10.5977448184035 | etot = -5.62847195934989 +729000 ekin = 2.40297855341014 | erot = 2.51475999942454 | epot = -10.5462104922609 | etot = -5.62847193942621 +730000 ekin = 2.46310039281923 | erot = 2.5408883826841 | epot = -10.6324607144775 | etot = -5.62847193897412 +731000 ekin = 2.53308642093335 | erot = 2.54954386945207 | epot = -10.7111022294503 | etot = -5.62847193906488 +732000 ekin = 2.61398262091125 | erot = 2.58024874604495 | epot = -10.8227033062294 | etot = -5.62847193927323 +733000 ekin = 2.70404858445246 | erot = 2.63167940200761 | epot = -10.9641999261022 | etot = -5.62847193964217 +734000 ekin = 2.8005195006671 | erot = 2.70132929845247 | epot = -11.1303207393381 | etot = -5.6284719402185 +735000 ekin = 2.89941283718647 | erot = 2.78510796768852 | epot = -11.3129927459065 | etot = -5.62847194103148 +736000 ekin = 2.99560133061641 | erot = 2.87741009023027 | epot = -11.5014833619395 | etot = -5.6284719410928 +737000 ekin = 3.08481605487795 | erot = 2.97524489367303 | epot = -11.6885328905302 | etot = -5.62847194197919 +738000 ekin = 3.16217862823363 | erot = 3.07317374877312 | epot = -11.8638243198038 | etot = -5.62847194279704 +739000 ekin = 3.22336037224067 | erot = 3.16493875129828 | epot = -12.0167710668836 | etot = -5.62847194334467 +740000 ekin = 3.26585131631857 | erot = 3.24522139638509 | epot = -12.1395446571316 | etot = -5.62847194442793 +741000 ekin = 3.28375382521718 | erot = 3.29991441197048 | epot = -12.2121401816134 | etot = -5.62847194442576 +742000 ekin = 3.27631313169807 | erot = 3.32408611724281 | epot = -12.2288711928783 | etot = -5.62847194393738 +743000 ekin = 3.24737724828938 | erot = 3.32046927292841 | epot = -12.1963184644142 | etot = -5.62847194319645 +744000 ekin = 3.20210603641817 | erot = 3.29401551212441 | epot = -12.1245934909575 | etot = -5.62847194241491 +745000 ekin = 3.14567705928071 | erot = 3.25033567037431 | epot = -12.0244846713649 | etot = -5.62847194170993 +746000 ekin = 3.08279906313083 | erot = 3.19521988723091 | epot = -11.9064908912242 | etot = -5.62847194086242 +747000 ekin = 3.01768881776059 | erot = 3.13473855348665 | epot = -11.7808993116274 | etot = -5.62847194038016 +748000 ekin = 2.95302867468964 | erot = 3.07321432178736 | epot = -11.65471493642 | etot = -5.62847193994298 +749000 ekin = 2.89104396170422 | erot = 3.01469856730411 | epot = -11.5342144685365 | etot = -5.62847193952822 +750000 ekin = 2.8337941745466 | erot = 2.96315742678199 | epot = -11.4254235404597 | etot = -5.62847193913107 +751000 ekin = 2.78329891305071 | erot = 2.9224177747446 | epot = -11.3341886265558 | etot = -5.62847193876044 +752000 ekin = 2.741568463393 | erot = 2.89600799339186 | epot = -11.2660483952193 | etot = -5.62847193843442 +753000 ekin = 2.71056677649853 | erot = 2.88693753466555 | epot = -11.2259762493407 | etot = -5.62847193817665 +754000 ekin = 2.69212502670267 | erot = 2.89743125968375 | epot = -11.218028224405 | etot = -5.62847193801856 +755000 ekin = 2.68776538370963 | erot = 2.92849871107142 | epot = -11.2447360328523 | etot = -5.62847193807124 +756000 ekin = 2.69845743039874 | erot = 2.97938409378287 | epot = -11.3063134624135 | etot = -5.6284719382319 +757000 ekin = 2.72458496416934 | erot = 3.04788425638831 | epot = -11.4009411591918 | etot = -5.62847193863418 +758000 ekin = 2.76540921280869 | erot = 3.12962823296902 | epot = -11.5235093850925 | etot = -5.62847193931481 +759000 ekin = 2.8186834205833 | erot = 3.21794575409103 | epot = -11.6651011149324 | etot = -5.62847194025804 +760000 ekin = 2.8805374646865 | erot = 3.30429272415793 | epot = -11.8133021301886 | etot = -5.62847194134417 +761000 ekin = 2.94600007659666 | erot = 3.37947250569254 | epot = -11.9539445246123 | etot = -5.62847194232311 +762000 ekin = 3.01037281067103 | erot = 3.43568700397793 | epot = -12.0745317575364 | etot = -5.62847194288743 +763000 ekin = 3.07103775515989 | erot = 3.46881600104856 | epot = -12.1683256990494 | etot = -5.62847194284092 +764000 ekin = 3.12866395059387 | erot = 3.47975039732283 | epot = -12.2368862901505 | etot = -5.62847194223379 +765000 ekin = 3.18696433111039 | erot = 3.47390232202085 | epot = -12.2893385944614 | etot = -5.62847194133016 +766000 ekin = 3.25112146440173 | erot = 3.45917589119073 | epot = -12.3387692960395 | etot = -5.62847194044708 +767000 ekin = 3.32577328193089 | erot = 3.44357056068677 | epot = -12.3978157824358 | etot = -5.62847193981815 +768000 ekin = 3.41341833371836 | erot = 3.43342634992446 | epot = -12.4753166231942 | etot = -5.62847193955134 +769000 ekin = 3.51361597939465 | erot = 3.43258837748851 | epot = -12.5746762965394 | etot = -5.62847193965622 +770000 ekin = 3.62296220600081 | erot = 3.44225950977127 | epot = -12.6936936558521 | etot = -5.62847194008001 +771000 ekin = 3.67754209852463 | erot = 3.42051682733498 | epot = -12.7265308936653 | etot = -5.62847196780573 +772000 ekin = 3.59351734061991 | erot = 3.35849685513247 | epot = -12.580486129291 | etot = -5.62847193353866 +773000 ekin = 3.58504863477517 | erot = 3.48413941982102 | epot = -12.6976599878645 | etot = -5.62847193326836 +774000 ekin = 3.69556246711488 | erot = 3.75600381605852 | epot = -13.0800382519706 | etot = -5.62847196879722 +775000 ekin = 3.75799647040695 | erot = 3.87395641028272 | epot = -13.2604248532319 | etot = -5.6284719725422 +776000 ekin = 3.7651493106552 | erot = 3.89275295626045 | epot = -13.2863742396306 | etot = -5.62847197271492 +777000 ekin = 3.74852837996943 | erot = 3.88975944412788 | epot = -13.2667597964422 | etot = -5.62847197234492 +778000 ekin = 3.71300754083808 | erot = 3.86527182205757 | epot = -13.2067513345255 | etot = -5.62847197162988 +779000 ekin = 3.66665793138621 | erot = 3.82295167572417 | epot = -13.1180815776383 | etot = -5.62847197052793 +780000 ekin = 3.61972773205039 | erot = 3.76957330513283 | epot = -13.0177730064674 | etot = -5.62847196928414 +781000 ekin = 3.58276242580336 | erot = 3.71368279695867 | epot = -12.9249171909595 | etot = -5.6284719681975 +782000 ekin = 3.56434384335661 | erot = 3.66344621629536 | epot = -12.8562620271603 | etot = -5.62847196750834 +783000 ekin = 3.56907083418469 | erot = 3.62459601370177 | epot = -12.8221388153382 | etot = -5.62847196745174 +784000 ekin = 3.59655578207864 | erot = 3.59908724254982 | epot = -12.8241149924364 | etot = -5.6284719678079 +785000 ekin = 3.64263842905025 | erot = 3.58559579665692 | epot = -12.8567061941961 | etot = -5.62847196848889 +786000 ekin = 3.70061363584185 | erot = 3.5803271427736 | epot = -12.9094127478978 | etot = -5.62847196928234 +787000 ekin = 3.7629028954063 | erot = 3.57827846475705 | epot = -12.9696533302076 | etot = -5.6284719700443 +788000 ekin = 3.82230691252267 | erot = 3.57432079320563 | epot = -13.0250996764001 | etot = -5.62847197067175 +789000 ekin = 3.87288356008586 | erot = 3.56402750500699 | epot = -13.0653830361963 | etot = -5.62847197110343 +790000 ekin = 3.91054381119323 | erot = 3.54422213321065 | epot = -13.0832379156691 | etot = -5.62847197126525 +791000 ekin = 3.93344679994591 | erot = 3.51333982549555 | epot = -13.0752585966227 | etot = -5.62847197118128 +792000 ekin = 3.94193166989336 | erot = 3.47142235448868 | epot = -13.0418259952844 | etot = -5.62847197090236 +793000 ekin = 3.93805337474175 | erot = 3.41982689816554 | epot = -12.9863522434094 | etot = -5.62847197050213 +794000 ekin = 3.92496167512552 | erot = 3.36081973449906 | epot = -12.9142533796758 | etot = -5.62847197005125 +795000 ekin = 3.90631843210397 | erot = 3.29713731804311 | epot = -12.8319277197525 | etot = -5.62847196960539 +796000 ekin = 3.88587920101549 | erot = 3.23158100779698 | epot = -12.7459321780137 | etot = -5.62847196920121 +797000 ekin = 3.86724402833238 | erot = 3.1666803762435 | epot = -12.6623963734357 | etot = -5.62847196885983 +798000 ekin = 3.85371944463732 | erot = 3.1044622070207 | epot = -12.5866536202458 | etot = -5.62847196858778 +799000 ekin = 3.84821326134452 | erot = 3.0463740685037 | epot = -12.5230592982317 | etot = -5.62847196838352 +800000 ekin = 3.85308746123986 | erot = 2.99338091108245 | epot = -12.4749403405621 | etot = -5.62847196823983 +801000 ekin = 3.86994742123277 | erot = 2.94620265037627 | epot = -12.44462203976 | etot = -5.62847196815095 +802000 ekin = 3.89938743558651 | erot = 2.90559564193987 | epot = -12.4334550456423 | etot = -5.62847196811593 +803000 ekin = 3.94077451984869 | erot = 2.87255363133981 | epot = -12.4418001193271 | etot = -5.62847196813862 +804000 ekin = 3.99217445544446 | erot = 2.84833794120658 | epot = -12.4689843648722 | etot = -5.62847196822119 +805000 ekin = 4.0504882902739 | erot = 2.83432176416712 | epot = -12.513282022804 | etot = -5.628471968363 +806000 ekin = 4.11178329751802 | erot = 2.83170980297367 | epot = -12.5719650690503 | etot = -5.6284719685586 +807000 ekin = 4.17172086392056 | erot = 2.84122318400431 | epot = -12.641416016727 | etot = -5.62847196880214 +808000 ekin = 4.22595471217704 | erot = 2.86283161226543 | epot = -12.7172582935313 | etot = -5.62847196908883 +809000 ekin = 4.27041103460948 | erot = 2.89559061356835 | epot = -12.7944736175914 | etot = -5.62847196941361 +810000 ekin = 4.3014357915985 | erot = 2.93761851633603 | epot = -12.8675262777001 | etot = -5.62847196976555 +811000 ekin = 4.31585912495264 | erot = 2.98622782351587 | epot = -12.9305589185916 | etot = -5.6284719701231 +812000 ekin = 4.31104963141284 | erot = 3.03819974711332 | epot = -12.9777213489804 | etot = -5.62847197045424 +813000 ekin = 4.28501152869628 | erot = 3.09015837057483 | epot = -13.0036418699911 | etot = -5.62847197071994 +814000 ekin = 4.23653530272657 | erot = 3.13897206713297 | epot = -13.0039793407427 | etot = -5.62847197088318 +815000 ekin = 4.16537042791397 | erot = 3.18209773828538 | epot = -12.9759401371178 | etot = -5.62847197091842 +816000 ekin = 4.0723651750119 | erot = 3.21779646402385 | epot = -12.9186336098534 | etot = -5.62847197081764 +817000 ekin = 3.95951977467803 | erot = 3.2451838025511 | epot = -12.8331755478221 | etot = -5.62847197059292 +818000 ekin = 3.82991762721696 | erot = 3.26412066867229 | epot = -12.7225102661653 | etot = -5.62847197027605 +819000 ekin = 3.687533567486 | erot = 3.27498902901603 | epot = -12.5909945664016 | etot = -5.62847196989961 +820000 ekin = 3.5369910682491 | erot = 3.27842149088493 | epot = -12.4438845286404 | etot = -5.62847196950641 +821000 ekin = 3.3832361389577 | erot = 3.27505502168988 | epot = -12.2867631297766 | etot = -5.62847196912897 +822000 ekin = 3.23123737473759 | erot = 3.26537695363164 | epot = -12.1250862971552 | etot = -5.62847196878592 +823000 ekin = 3.0857411631345 | erot = 3.24970236680904 | epot = -11.9639154984254 | etot = -5.62847196848185 +824000 ekin = 2.9510991987633 | erot = 3.22828590291375 | epot = -11.8078570698846 | etot = -5.62847196820759 +825000 ekin = 2.83117167310576 | erot = 3.20152981109227 | epot = -11.6611734521472 | etot = -5.62847196794913 +826000 ekin = 2.7292944893361 | erot = 3.17021233047786 | epot = -11.5279787875067 | etot = -5.62847196769275 +827000 ekin = 2.64828540291044 | erot = 3.13564460973056 | epot = -11.4124019800765 | etot = -5.62847196743546 +828000 ekin = 2.59045268672873 | erot = 3.0996802790463 | epot = -11.3186049329633 | etot = -5.62847196718826 +829000 ekin = 2.55756748880607 | erot = 3.06454892074378 | epot = -11.2505883765264 | etot = -5.62847196697658 +830000 ekin = 2.55077388252505 | erot = 3.03254604901289 | epot = -11.2117918983721 | etot = -5.62847196683417 +831000 ekin = 2.57043725889653 | erot = 3.0056609749316 | epot = -11.2045702006219 | etot = -5.62847196679376 +832000 ekin = 2.61596870917374 | erot = 2.98524787975124 | epot = -11.2296885558022 | etot = -5.62847196687719 +833000 ekin = 2.68568117628702 | erot = 2.97182255716636 | epot = -11.2859757005432 | etot = -5.62847196708978 +834000 ekin = 2.77673677891606 | erot = 2.96502424351085 | epot = -11.370232989845 | etot = -5.62847196741807 +835000 ekin = 2.88522064072264 | erot = 2.96372965232095 | epot = -11.477422260878 | etot = -5.62847196783445 +836000 ekin = 3.00633984363646 | erot = 2.9662686057928 | epot = -11.6010804177332 | etot = -5.62847196830389 +837000 ekin = 3.13471078705654 | erot = 2.9706713329556 | epot = -11.7338540888042 | etot = -5.6284719687921 +838000 ekin = 3.26467976824324 | erot = 2.97489019137264 | epot = -11.8680419288866 | etot = -5.62847196927074 +839000 ekin = 3.39062361970843 | erot = 2.97696578941869 | epot = -11.9960613788464 | etot = -5.62847196971931 +840000 ekin = 3.50719614041285 | erot = 2.97513773521714 | epot = -12.1108058457538 | etot = -5.62847197012383 +841000 ekin = 3.6095143027186 | erot = 2.96792302707412 | epot = -12.205909300265 | etot = -5.62847197047228 +842000 ekin = 3.69330308228449 | erot = 2.95419217547664 | epot = -12.2759672285131 | etot = -5.62847197075196 +843000 ekin = 3.75502927937468 | erot = 2.93326273057532 | epot = -12.3167639808958 | etot = -5.62847197094577 +844000 ekin = 3.79205095648075 | erot = 2.90501003368086 | epot = -12.3255329611959 | etot = -5.62847197103429 +845000 ekin = 3.8027882689469 | erot = 2.8699770841502 | epot = -12.3012373240957 | etot = -5.62847197099859 +846000 ekin = 3.78689078296352 | erot = 2.82944607252066 | epot = -12.2448088263123 | etot = -5.62847197082816 +847000 ekin = 3.74534923703212 | erot = 2.78543388012331 | epot = -12.1592550876821 | etot = -5.62847197052666 +848000 ekin = 3.68048960874458 | erot = 2.74058491245749 | epot = -12.0495464913185 | etot = -5.62847197011638 +849000 ekin = 3.59580402255087 | erot = 2.69795473495838 | epot = -11.9222307271489 | etot = -5.62847196963968 +850000 ekin = 3.49561211002082 | erot = 2.660698263175 | epot = -11.7847823423459 | etot = -5.62847196915008 +851000 ekin = 3.38460421171663 | erot = 2.63169879010079 | epot = -11.6447749705228 | etot = -5.62847196870538 +852000 ekin = 3.26735834636956 | erot = 2.61319105498462 | epot = -11.5090213697088 | etot = -5.62847196835459 +853000 ekin = 3.14792970844458 | erot = 2.60644045977848 | epot = -11.3828421363496 | etot = -5.62847196812652 +854000 ekin = 3.02961721509545 | erot = 2.61155167727597 | epot = -11.2696408603924 | etot = -5.62847196802096 +855000 ekin = 2.91497870669537 | erot = 2.62749311915792 | epot = -11.1709437938701 | etot = -5.6284719680168 +856000 ekin = 2.80592683673044 | erot = 2.65229723530302 | epot = -11.0866960401081 | etot = -5.62847196807466 +857000 ekin = 2.703943231405 | erot = 2.68342637135654 | epot = -11.0158415709137 | etot = -5.62847196815217 +858000 ekin = 2.61028085054562 | erot = 2.71820874454616 | epot = -10.9569615633078 | etot = -5.62847196821602 +859000 ekin = 2.52608469719978 | erot = 2.754234598628 | epot = -10.9087912640763 | etot = -5.62847196824853 +860000 ekin = 2.45241725372545 | erot = 2.78962480113721 | epot = -10.8705140231101 | etot = -5.6284719682474 +861000 ekin = 2.39021948360179 | erot = 2.82313150333694 | epot = -10.8418229551612 | etot = -5.62847196822247 +862000 ekin = 2.34025129588246 | erot = 2.85407946372215 | epot = -10.8228027277946 | etot = -5.62847196819004 +863000 ekin = 2.30304188879519 | erot = 2.88219277624658 | epot = -10.8137066332093 | etot = -5.62847196816755 +864000 ekin = 2.27886006118591 | erot = 2.90737073863019 | epot = -10.8147027679861 | etot = -5.62847196817005 +865000 ekin = 2.26770197293632 | erot = 2.92947677463961 | epot = -10.8256507157835 | etot = -5.62847196820762 +866000 ekin = 2.26929189352837 | erot = 2.94819404235521 | epot = -10.8459579041654 | etot = -5.62847196828177 +867000 ekin = 2.28309242287195 | erot = 2.96298089303998 | epot = -10.8745452842981 | etot = -5.62847196838621 +868000 ekin = 2.30832281778756 | erot = 2.97313399092797 | epot = -10.9099287772236 | etot = -5.62847196850803 +869000 ekin = 2.34398135241071 | erot = 2.97793980535769 | epot = -10.9503931263996 | etot = -5.62847196863116 +870000 ekin = 2.38886744836853 | erot = 2.97686809825971 | epot = -10.9942075153696 | etot = -5.62847196874141 +871000 ekin = 2.44159861884558 | erot = 2.9697417543727 | epot = -11.0398123420501 | etot = -5.62847196883177 +872000 ekin = 2.5006196168482 | erot = 2.95681803718454 | epot = -11.0859096229375 | etot = -5.62847196890477 +873000 ekin = 2.56420808222993 | erot = 2.9387461409749 | epot = -11.1314261921749 | etot = -5.62847196897009 +874000 ekin = 2.63049127112492 | erot = 2.9164190583251 | epot = -11.1753822984876 | etot = -5.62847196903761 +875000 ekin = 2.69749664540251 | erot = 2.8907906907097 | epot = -11.216759305222 | etot = -5.62847196910977 +876000 ekin = 2.76325740973805 | erot = 2.86275138640014 | epot = -11.2544807653133 | etot = -5.62847196917512 +877000 ekin = 2.82597857166378 | erot = 2.83312911709584 | epot = -11.2875796579688 | etot = -5.62847196920921 +878000 ekin = 2.88426506134625 | erot = 2.8028296012945 | epot = -11.3155666317744 | etot = -5.62847196913367 +879000 ekin = 2.93899285599508 | erot = 2.77402557800297 | epot = -11.3414904029069 | etot = -5.62847196890886 +880000 ekin = 2.9907442958877 | erot = 2.74904466450902 | epot = -11.368260929336 | etot = -5.6284719689393 +881000 ekin = 3.03734869075307 | erot = 2.72816458142423 | epot = -11.3939852409551 | etot = -5.62847196877785 +882000 ekin = 3.07935286425336 | erot = 2.71303253571348 | epot = -11.420857368578 | etot = -5.62847196861113 +883000 ekin = 3.11756797182064 | erot = 2.7051773190194 | epot = -11.4512172593177 | etot = -5.62847196847765 +884000 ekin = 3.15280252947099 | erot = 2.70569769661966 | epot = -11.4869721944935 | etot = -5.62847196840282 +885000 ekin = 3.18571613305558 | erot = 2.71504911595383 | epot = -11.5292372174093 | etot = -5.62847196839988 +886000 ekin = 3.21676773489322 | erot = 2.73290580106824 | epot = -11.5781455044355 | etot = -5.62847196847404 +887000 ekin = 3.24623562526992 | erot = 2.758066691363 | epot = -11.6327742852617 | etot = -5.62847196862876 +888000 ekin = 3.2742594211583 | erot = 2.78837179693705 | epot = -11.6911031869626 | etot = -5.62847196886727 +889000 ekin = 3.30086478990684 | erot = 2.8206406849913 | epot = -11.7499774440861 | etot = -5.62847196918797 +890000 ekin = 3.3259692497401 | erot = 2.85071439964589 | epot = -11.8051556189558 | etot = -5.62847196956976 +891000 ekin = 3.34941253341091 | erot = 2.87373382356758 | epot = -11.8516183269375 | etot = -5.62847196995899 +892000 ekin = 3.37107523663489 | erot = 2.88476437033503 | epot = -11.8843115772387 | etot = -5.62847197026882 +893000 ekin = 3.39111185206228 | erot = 2.87974242650533 | epot = -11.8993262489684 | etot = -5.62847197040083 +894000 ekin = 3.41023213017078 | erot = 2.8565082941896 | epot = -11.8952123946463 | etot = -5.6284719702859 +895000 ekin = 3.4298773096595 | erot = 2.81553499415925 | epot = -11.8738842737409 | etot = -5.6284719699221 +896000 ekin = 3.45214149069667 | erot = 2.7600121308389 | epot = -11.8406255909169 | etot = -5.62847196938128 +897000 ekin = 3.47941735704329 | erot = 2.6952146635652 | epot = -11.8031039893885 | etot = -5.62847196878006 +898000 ekin = 3.51352962135538 | erot = 2.62737086745297 | epot = -11.7693724702135 | etot = -5.62847198140512 +899000 ekin = 3.4889391156295 | erot = 2.56291214099395 | epot = -11.6803232260754 | etot = -5.62847196945197 +900000 ekin = 3.45535689424771 | erot = 2.5501598516678 | epot = -11.633988708263 | etot = -5.62847196234745 +901000 ekin = 3.50186288216171 | erot = 2.58894159291876 | epot = -11.7192764508551 | etot = -5.62847197577464 +902000 ekin = 3.56610213671591 | erot = 2.58196928732591 | epot = -11.7765433965905 | etot = -5.62847197254872 +903000 ekin = 3.6281487590088 | erot = 2.56232070445125 | epot = -11.8189414363827 | etot = -5.62847197292267 +904000 ekin = 3.69112394802224 | erot = 2.55247638510122 | epot = -11.872072306533 | etot = -5.62847197340955 +905000 ekin = 3.75091280522258 | erot = 2.54985569761219 | epot = -11.9292404767528 | etot = -5.62847197391804 +906000 ekin = 3.80322506696776 | erot = 2.55191272482583 | epot = -11.9836097661385 | etot = -5.62847197434491 +907000 ekin = 3.84434228912085 | erot = 2.55683360498905 | epot = -12.0296478687135 | etot = -5.62847197460356 +908000 ekin = 3.87190064221287 | erot = 2.56394104721686 | epot = -12.064313664082 | etot = -5.62847197465227 +909000 ekin = 3.88547927316326 | erot = 2.57365301108526 | epot = -12.0876042587557 | etot = -5.62847197450716 +910000 ekin = 3.88680450854636 | erot = 2.58702435686882 | epot = -12.1023008396463 | etot = -5.62847197423115 +911000 ekin = 3.87951720170576 | erot = 2.60508796278979 | epot = -12.1130771384011 | etot = -5.62847197390549 +912000 ekin = 3.868592335706 | erot = 2.62827701350561 | epot = -12.1253413228164 | etot = -5.62847197360479 +913000 ekin = 3.85955913201886 | erot = 2.65612234920028 | epot = -12.1441534546053 | etot = -5.62847197338611 +914000 ekin = 3.85765974257593 | erot = 2.68725904764579 | epot = -12.173390762903 | etot = -5.62847197268133 +915000 ekin = 3.86988559037046 | erot = 2.72155495965703 | epot = -12.2199125228843 | etot = -5.62847197285679 +916000 ekin = 3.89721211274706 | erot = 2.75899199765551 | epot = -12.2846760836652 | etot = -5.62847197326266 +917000 ekin = 3.93597306522694 | erot = 2.79756616674688 | epot = -12.3620112056762 | etot = -5.62847197370238 +918000 ekin = 3.98211349921921 | erot = 2.83523643983055 | epot = -12.4458219131976 | etot = -5.62847197414785 +919000 ekin = 4.03109884668079 | erot = 2.86939983290182 | epot = -12.5289706551609 | etot = -5.62847197557833 +920000 ekin = 4.07575007330476 | erot = 2.89203459399706 | epot = -12.596256643198 | etot = -5.62847197589616 +921000 ekin = 4.11121320741237 | erot = 2.89963706006279 | epot = -12.6393222441106 | etot = -5.62847197663542 +922000 ekin = 4.12946329710173 | erot = 2.8910149144705 | epot = -12.6489501884791 | etot = -5.6284719769069 +923000 ekin = 4.12574552179452 | erot = 2.86656720117553 | epot = -12.6207846998621 | etot = -5.62847197689209 +924000 ekin = 4.09806256168754 | erot = 2.82817436967983 | epot = -12.5547089079965 | etot = -5.62847197662916 +925000 ekin = 4.04683813422561 | erot = 2.77889165963382 | epot = -12.4542017700762 | etot = -5.62847197621676 +926000 ekin = 3.97415981056844 | erot = 2.72240485359097 | epot = -12.3250366399212 | etot = -5.62847197576179 +927000 ekin = 3.88290109696565 | erot = 2.6624723921107 | epot = -12.173845464402 | etot = -5.62847197532566 +928000 ekin = 3.77619172594752 | erot = 2.60258196870239 | epot = -12.0072456695555 | etot = -5.62847197490555 +929000 ekin = 3.65741733873877 | erot = 2.54590495895918 | epot = -11.8317942721553 | etot = -5.62847197445737 +930000 ekin = 3.53056331260239 | erot = 2.49545263068043 | epot = -11.6544879172217 | etot = -5.62847197393891 +931000 ekin = 3.40054525763448 | erot = 2.45429284513148 | epot = -11.4833100757944 | etot = -5.62847197302846 +932000 ekin = 3.27351307152582 | erot = 2.42812142558973 | epot = -11.3301064697454 | etot = -5.62847197262981 +933000 ekin = 3.1547941266228 | erot = 2.42017428531859 | epot = -11.2034403841693 | etot = -5.62847197222788 +934000 ekin = 3.04934557068947 | erot = 2.43124949633132 | epot = -11.1090670388962 | etot = -5.62847197187545 +935000 ekin = 2.96178382601915 | erot = 2.46165171489738 | epot = -11.0519075125338 | etot = -5.62847197161731 +936000 ekin = 2.89581269285815 | erot = 2.51113391183748 | epot = -11.0354185761747 | etot = -5.62847197147905 +937000 ekin = 2.85385879438853 | erot = 2.57889786087473 | epot = -11.0612286267285 | etot = -5.62847197146526 +938000 ekin = 2.83694342952909 | erot = 2.66364816258385 | epot = -11.1290635636777 | etot = -5.62847197156476 +939000 ekin = 2.84476696228394 | erot = 2.76369076809427 | epot = -11.2369297021307 | etot = -5.62847197175248 +940000 ekin = 2.87595320499146 | erot = 2.87707538000882 | epot = -11.3815005569944 | etot = -5.62847197199412 +941000 ekin = 2.92838858204786 | erot = 3.0017815987521 | epot = -11.5586421530512 | etot = -5.62847197225125 +942000 ekin = 2.99958691563851 | erot = 3.13593595651889 | epot = -11.7639948446456 | etot = -5.62847197248821 +943000 ekin = 3.08701486180388 | erot = 3.27802584214522 | epot = -11.9935126766285 | etot = -5.6284719726794 +944000 ekin = 3.18658687306184 | erot = 3.42629435889835 | epot = -12.2413532058483 | etot = -5.62847197388816 +945000 ekin = 3.29120912256844 | erot = 3.57701253555209 | epot = -12.4966936325289 | etot = -5.62847197440832 +946000 ekin = 3.39621217516328 | erot = 3.72637389468479 | epot = -12.7510580448496 | etot = -5.62847197500155 +947000 ekin = 3.49687303191433 | erot = 3.86977321215332 | epot = -12.9951182197596 | etot = -5.62847197569197 +948000 ekin = 3.58827211298237 | erot = 4.00151346909816 | epot = -13.218257558562 | etot = -5.62847197648142 +949000 ekin = 3.66536645499313 | erot = 4.1147510611234 | epot = -13.4085894934499 | etot = -5.62847197733334 +950000 ekin = 3.72323941968076 | erot = 4.20180191728634 | epot = -13.5535133151338 | etot = -5.62847197816666 +951000 ekin = 3.75754185590692 | erot = 4.25489778144033 | epot = -13.640911616207 | etot = -5.62847197885974 +952000 ekin = 3.76507381529323 | erot = 4.26734583439933 | epot = -13.6608916289676 | etot = -5.62847197927499 +953000 ekin = 3.74438822193795 | erot = 4.23487585238769 | epot = -13.6077360536211 | etot = -5.62847197929546 +954000 ekin = 3.69625242722009 | erot = 4.15681815053726 | epot = -13.4815425566211 | etot = -5.62847197886375 +955000 ekin = 3.62380419976425 | erot = 4.0367317136519 | epot = -13.2890078914231 | etot = -5.6284719780069 +956000 ekin = 3.52555336266068 | erot = 3.88073804767679 | epot = -13.0347633899736 | etot = -5.62847197963612 +957000 ekin = 3.39894638487826 | erot = 3.70474137393303 | epot = -12.7321597333898 | etot = -5.62847197457856 +958000 ekin = 3.27782879007273 | erot = 3.53760737143124 | epot = -12.4439081344594 | etot = -5.62847197295542 +959000 ekin = 3.1783502835544 | erot = 3.38602207592145 | epot = -12.1928443342853 | etot = -5.62847197480943 +960000 ekin = 3.09019087590765 | erot = 3.23509493268237 | epot = -11.9537577850406 | etot = -5.62847197645055 +961000 ekin = 3.00426258992433 | erot = 3.0824813330516 | epot = -11.7152158985205 | etot = -5.62847197554455 +962000 ekin = 2.92693479637486 | erot = 2.94805480632257 | epot = -11.5034615780285 | etot = -5.6284719753311 +963000 ekin = 2.85972055351158 | erot = 2.83488454341514 | epot = -11.3230770719522 | etot = -5.62847197502553 +964000 ekin = 2.80427359226685 | erot = 2.74583972995613 | epot = -11.1785852970698 | etot = -5.62847197484687 +965000 ekin = 2.76170821849677 | erot = 2.68249826029499 | epot = -11.0726784535849 | etot = -5.62847197479316 +966000 ekin = 2.73254763760849 | erot = 2.64503832947664 | epot = -11.0060579419568 | etot = -5.62847197487166 +967000 ekin = 2.71665522017441 | erot = 2.63218922342262 | epot = -10.9773164186843 | etot = -5.62847197508732 +968000 ekin = 2.71315992420235 | erot = 2.64124364193297 | epot = -10.9828755415621 | etot = -5.62847197542673 +969000 ekin = 2.72046614638018 | erot = 2.66825860669117 | epot = -11.0171967289234 | etot = -5.62847197585206 +970000 ekin = 2.73639579035357 | erot = 2.70848274170002 | epot = -11.073350508363 | etot = -5.62847197630937 +971000 ekin = 2.75849383273491 | erot = 2.75695664231006 | epot = -11.1439224517037 | etot = -5.62847197665877 +972000 ekin = 2.78540546423872 | erot = 2.80984083790062 | epot = -11.2237182790709 | etot = -5.62847197693153 +973000 ekin = 2.81581409029779 | erot = 2.86412704793782 | epot = -11.3084131153518 | etot = -5.62847197711619 +974000 ekin = 2.84847995223966 | erot = 2.91762904313292 | epot = -11.394580972579 | etot = -5.62847197720637 +975000 ekin = 2.88260770883418 | erot = 2.9692077422299 | epot = -11.4802874282683 | etot = -5.62847197720426 +976000 ekin = 2.90702473613829 | erot = 3.01964919146321 | epot = -11.555145929188 | etot = -5.62847200158652 +977000 ekin = 2.82994036412631 | erot = 3.10467596021963 | epot = -11.5630883021957 | etot = -5.62847197784979 +978000 ekin = 2.82908362121548 | erot = 3.2254663925878 | epot = -11.6830220175211 | etot = -5.62847200371779 +979000 ekin = 2.83706100054281 | erot = 3.25481872941685 | epot = -11.7203517200298 | etot = -5.62847199007014 +980000 ekin = 2.83601345062761 | erot = 3.27042511438439 | epot = -11.7349105551174 | etot = -5.62847199010541 +981000 ekin = 2.82679467427683 | erot = 3.27908745939339 | epot = -11.7343541238172 | etot = -5.62847199014698 +982000 ekin = 2.80889456989795 | erot = 3.28090658202195 | epot = -11.7182731421114 | etot = -5.62847199019147 +983000 ekin = 2.78208898547456 | erot = 3.27578646990667 | epot = -11.6863474455989 | etot = -5.62847199021772 +984000 ekin = 2.74660136779493 | erot = 3.26353952214283 | epot = -11.6386128801286 | etot = -5.62847199019088 +985000 ekin = 2.70333214312677 | erot = 3.24411390807002 | epot = -11.5759180412707 | etot = -5.62847199007386 +986000 ekin = 2.65408912624307 | erot = 3.2178652626592 | epot = -11.5004263787422 | etot = -5.62847198983991 +987000 ekin = 2.57871632758182 | erot = 3.17247279232543 | epot = -11.3796611142273 | etot = -5.62847199432008 +988000 ekin = 2.53018925473336 | erot = 3.15315339683742 | epot = -11.3118146535091 | etot = -5.62847200193829 +989000 ekin = 2.49566277922967 | erot = 3.12952117136867 | epot = -11.2536559425352 | etot = -5.62847199193689 +990000 ekin = 2.46227182208794 | erot = 3.09741757527421 | epot = -11.1881613887439 | etot = -5.6284719913817 +991000 ekin = 2.44592298947839 | erot = 3.07158094759995 | epot = -11.1459759281972 | etot = -5.62847199111885 +992000 ekin = 2.45174281271621 | erot = 3.05611048227045 | epot = -11.1363252859054 | etot = -5.62847199091873 +993000 ekin = 2.48099671405936 | erot = 3.05281517933321 | epot = -11.1622838841579 | etot = -5.6284719907653 +994000 ekin = 2.53415669983384 | erot = 3.06359154200859 | epot = -11.2262202325221 | etot = -5.62847199067972 +995000 ekin = 2.61088853092033 | erot = 3.09015398394547 | epot = -11.3295145055374 | etot = -5.62847199067165 +996000 ekin = 2.7101181952278 | erot = 3.13378298566575 | epot = -11.4723731716367 | etot = -5.62847199074318 +997000 ekin = 2.83015603167808 | erot = 3.1951526760491 | epot = -11.6537806986213 | etot = -5.62847199089407 +998000 ekin = 2.96878571572636 | erot = 3.2742319127211 | epot = -11.8714896195807 | etot = -5.62847199113322 +999000 ekin = 3.12322522668413 | erot = 3.37022004661284 | epot = -12.1219172647843 | etot = -5.62847199148729 +1000000 ekin = 3.28990650620536 | erot = 3.48146010670929 | epot = -12.399838604914 | etot = -5.62847199199935 + 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223734e-05 64000 +Loop time of 19.3831 on 1 procs for 1000000 steps with 16 atoms + +Performance: 44574.879 tau/day, 51591.295 timesteps/s, 825.461 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.183 | 16.183 | 16.183 | 0.0 | 83.49 +Bond | 0.69138 | 0.69138 | 0.69138 | 0.0 | 3.57 +Neigh | 0.007921 | 0.007921 | 0.007921 | 0.0 | 0.04 +Comm | 0.27135 | 0.27135 | 0.27135 | 0.0 | 1.40 +Output | 0.17337 | 0.17337 | 0.17337 | 0.0 | 0.89 +Modify | 1.767 | 1.767 | 1.767 | 0.0 | 9.12 +Other | | 0.2889 | | | 1.49 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 106 ave 106 max 106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 106 +Ave neighs/atom = 6.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..d957078bdc --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.lj with DATE: 2024-04-19 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (stk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (hbond) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (xstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (coaxstk) file oxrna2.lj with DATE: 2024-04-19 +Reading oxdna potential (dh) file oxrna2.lj with DATE: 2024-04-19 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3014979 + ghost atom cutoff = 4.3014979 + binsize = 2.150749, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 1e-05 +WARNING: Communication cutoff adjusted to 4.301497916929199 (src/comm.cpp:739) +0 ekin = 2.70475393009871 | erot = 2.80172072918779 | epot = -11.1349465280232 | etot = -5.62847186873667 +Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 0.12021129 -0.7299505 0.034016337 -0.52688704 5.1214421e-05 64000 +1000 ekin = 2.74425239815417 | erot = 2.79065458610893 | epot = -11.1633788526891 | etot = -5.62847186842597 +2000 ekin = 2.78841691867035 | erot = 2.77992540099535 | epot = -11.196814187725 | etot = -5.62847186805933 +3000 ekin = 2.83938215410022 | erot = 2.77185117591642 | epot = -11.2397051978034 | etot = -5.62847186778672 +4000 ekin = 2.89876217830263 | erot = 2.76816783884241 | epot = -11.295401884792 | etot = -5.62847186764698 +5000 ekin = 2.96742170720769 | erot = 2.76919345829435 | epot = -11.3650870331989 | etot = -5.62847186769689 +6000 ekin = 3.0456300737104 | erot = 2.77376672268248 | epot = -11.4478686641706 | etot = -5.62847186777773 +7000 ekin = 3.13407886898538 | erot = 2.78065913591457 | epot = -11.5432098726294 | etot = -5.62847186772942 +8000 ekin = 3.23400863287743 | erot = 2.78938863934858 | epot = -11.651869139893 | etot = -5.62847186766703 +9000 ekin = 3.34625998930258 | erot = 2.80019523753785 | epot = -11.7749270943235 | etot = -5.62847186748304 +10000 ekin = 3.47220350616334 | erot = 2.81464622815282 | epot = -11.9153216015116 | etot = -5.62847186719547 +11000 ekin = 3.61341090096018 | erot = 2.83541090219849 | epot = -12.0772936703879 | etot = -5.62847186722922 +12000 ekin = 3.76971728921063 | erot = 2.8651661044909 | epot = -12.26335526073 | etot = -5.62847186702843 +13000 ekin = 3.94105577714468 | erot = 2.90597306806356 | epot = -12.4755007121567 | etot = -5.62847186694845 +14000 ekin = 4.12730744896758 | erot = 2.95952862137381 | epot = -12.7153079373025 | etot = -5.62847186696111 +15000 ekin = 4.32776706381551 | erot = 3.02701108512252 | epot = -12.9832500158855 | etot = -5.62847186694746 +16000 ekin = 4.54139695680685 | erot = 3.10924468066178 | epot = -13.2791135046207 | etot = -5.62847186715204 +17000 ekin = 4.76575661763823 | erot = 3.20604355373091 | epot = -13.6002720389201 | etot = -5.62847186755099 +18000 ekin = 4.99700491214683 | erot = 3.31611869568265 | epot = -13.9415954758899 | etot = -5.62847186806046 +19000 ekin = 5.23048108112189 | erot = 3.43700077146758 | epot = -14.2959537213473 | etot = -5.62847186875783 +20000 ekin = 5.46074742513055 | erot = 3.56463156086399 | epot = -14.6538508556015 | etot = -5.62847186960696 +21000 ekin = 5.68087058007131 | erot = 3.69256776681709 | epot = -15.0019102179231 | etot = -5.62847187103471 +22000 ekin = 5.88327619983871 | erot = 3.81252322503548 | epot = -15.3242712967755 | etot = -5.62847187190132 +23000 ekin = 6.06249979951982 | erot = 3.91720950057661 | epot = -15.6081811728146 | etot = -5.6284718727182 +24000 ekin = 6.21449712377427 | erot = 4.00104081543169 | epot = -15.8440098121103 | etot = -5.62847187290435 +25000 ekin = 6.33853277809242 | erot = 4.06184542619867 | epot = -16.0288500769827 | etot = -5.62847187269159 +26000 ekin = 6.43627737186998 | erot = 4.10076278430829 | epot = -16.1655120283937 | etot = -5.62847187221544 +27000 ekin = 6.51092447972012 | erot = 4.12134483746795 | epot = -16.2607411888239 | etot = -5.62847187163586 +28000 ekin = 6.56622100976667 | erot = 4.12827111510804 | epot = -16.3229639959505 | etot = -5.62847187107576 +29000 ekin = 6.60587340002377 | erot = 4.12622173833889 | epot = -16.360567008949 | etot = -5.62847187058635 +30000 ekin = 6.63335580501812 | erot = 4.11921545444644 | epot = -16.3810431296792 | etot = -5.62847187021468 +31000 ekin = 6.65211888589255 | erot = 4.10999678317525 | epot = -16.3905875389832 | etot = -5.62847186991539 +32000 ekin = 6.66584763664858 | erot = 4.10024297795097 | epot = -16.3945624842072 | etot = -5.62847186960762 +33000 ekin = 6.67923227191015 | erot = 4.09129207413363 | epot = -16.398996215263 | etot = -5.62847186921926 +34000 ekin = 6.69756137216819 | erot = 4.08414768607663 | epot = -16.4101809271346 | etot = -5.62847186888976 +35000 ekin = 6.7258962831207 | erot = 4.07950228497947 | epot = -16.4338704366877 | etot = -5.62847186858755 +36000 ekin = 6.76908557113703 | erot = 4.07778615492108 | epot = -16.4753435944362 | etot = -5.6284718683781 +37000 ekin = 6.83097506213393 | erot = 4.07899014040663 | epot = -16.5384370708784 | etot = -5.62847186833782 +38000 ekin = 6.91354703253162 | erot = 4.08242106390416 | epot = -16.6244399649597 | etot = -5.62847186852396 +39000 ekin = 7.01626065739823 | erot = 4.08652171942784 | epot = -16.7312542457771 | etot = -5.62847186895107 +40000 ekin = 7.13573792258319 | erot = 4.08884404540002 | epot = -16.8530538375758 | etot = -5.62847186959262 +41000 ekin = 7.26614194134504 | erot = 4.08627042537764 | epot = -16.9808842370343 | etot = -5.62847187031164 +42000 ekin = 7.40051154120577 | erot = 4.07546023443099 | epot = -17.1044436466276 | etot = -5.62847187099086 +43000 ekin = 7.53157437143679 | erot = 4.05344655359637 | epot = -17.2134927965847 | etot = -5.6284718715515 +44000 ekin = 7.65268317567636 | erot = 4.01819177227231 | epot = -17.299346819823 | etot = -5.62847187187438 +45000 ekin = 7.75845343306881 | erot = 3.96898510895771 | epot = -17.3559104142061 | etot = -5.62847187217961 +46000 ekin = 7.84504377034637 | erot = 3.90454903064792 | epot = -17.3780646733313 | etot = -5.62847187233703 +47000 ekin = 7.9100239082063 | erot = 3.82478596555195 | epot = -17.3632817459104 | etot = -5.6284718721521 +48000 ekin = 7.95195705456511 | erot = 3.73154439390002 | epot = -17.3119733204125 | etot = -5.62847187194738 +49000 ekin = 7.97001825706878 | erot = 3.62752007295042 | epot = -17.2260102016183 | etot = -5.62847187159909 +50000 ekin = 7.96375756700447 | erot = 3.51726958365103 | epot = -17.109499021545 | etot = -5.62847187088952 +51000 ekin = 7.93280761300463 | erot = 3.4082718849783 | epot = -16.969551368803 | etot = -5.62847187082006 +52000 ekin = 7.8765681174422 | erot = 3.30207418532529 | epot = -16.8071141735586 | etot = -5.62847187079111 +53000 ekin = 7.7953101254194 | erot = 3.19839984815406 | epot = -16.6221818441148 | etot = -5.62847187054135 +54000 ekin = 7.68952609570371 | erot = 3.09980185481814 | epot = -16.4177998208248 | etot = -5.6284718703029 +55000 ekin = 7.55966222141136 | erot = 3.00897426989528 | epot = -16.1971083614502 | etot = -5.62847187014354 +56000 ekin = 7.40594124508042 | erot = 2.92802865182251 | epot = -15.9624417669776 | etot = -5.62847187007466 +57000 ekin = 7.22816598142032 | erot = 2.85836584281784 | epot = -15.7150036943484 | etot = -5.62847187011025 +58000 ekin = 7.02573051397646 | erot = 2.80066522322026 | epot = -15.4548676074198 | etot = -5.62847187022312 +59000 ekin = 6.80455077165157 | erot = 2.7565194471202 | epot = -15.1895420860968 | etot = -5.62847186732506 +60000 ekin = 6.57760251691547 | erot = 2.7273150167872 | epot = -14.9333893991696 | etot = -5.62847186546689 +61000 ekin = 5.9988405319016 | erot = 2.65010269791703 | epot = -14.2774150331164 | etot = -5.62847180329775 +62000 ekin = 5.82217958652129 | erot = 2.6505847819514 | epot = -14.1012361774593 | etot = -5.6284718089866 +63000 ekin = 6.00993174210264 | erot = 2.71143483466393 | epot = -14.3498384845184 | etot = -5.62847190775186 +64000 ekin = 5.85096985050382 | erot = 2.71173917624701 | epot = -14.1911809366074 | etot = -5.62847190985654 +65000 ekin = 5.6795980144275 | erot = 2.70731630130132 | epot = -14.0153862253962 | etot = -5.62847190966738 +66000 ekin = 5.49812382731721 | erot = 2.69646895132475 | epot = -13.8230646880629 | etot = -5.6284719094209 +67000 ekin = 5.31011188753164 | erot = 2.67901331172367 | epot = -13.617597108258 | etot = -5.62847190900273 +68000 ekin = 5.11964229582607 | erot = 2.6562219727338 | epot = -13.4043361770524 | etot = -5.62847190849251 +69000 ekin = 4.93067975207874 | erot = 2.63014135225669 | epot = -13.1892930124926 | etot = -5.62847190815713 +70000 ekin = 4.74697386617509 | erot = 2.6034731270628 | epot = -12.9789189008746 | etot = -5.62847190763674 +71000 ekin = 4.57222133259595 | erot = 2.57971589798904 | epot = -12.780409137744 | etot = -5.62847190715903 +72000 ekin = 4.40959648507812 | erot = 2.56228295922466 | epot = -12.6003513510612 | etot = -5.62847190675846 +73000 ekin = 4.26170009573938 | erot = 2.55406076080087 | epot = -12.4442327629946 | etot = -5.62847190645434 +74000 ekin = 4.13052949790856 | erot = 2.55713155841143 | epot = -12.3161329625864 | etot = -5.62847190626636 +75000 ekin = 4.0158819282893 | erot = 2.56608801434125 | epot = -12.2104419139906 | etot = -5.62847197136006 +76000 ekin = 3.95904625854645 | erot = 2.44184942386113 | epot = -12.0293675901706 | etot = -5.62847190776307 +77000 ekin = 4.02755960266396 | erot = 2.46007159499044 | epot = -12.1161031098039 | etot = -5.62847191214949 +78000 ekin = 3.98785439943849 | erot = 2.49596945534602 | epot = -12.1122957670966 | etot = -5.62847191231205 +79000 ekin = 3.96575767721464 | erot = 2.54200842335455 | epot = -12.1362380131154 | etot = -5.62847191254623 +80000 ekin = 3.95961954869592 | erot = 2.59604589435599 | epot = -12.184137355885 | etot = -5.62847191283309 +81000 ekin = 3.9673410003238 | erot = 2.65577062232356 | epot = -12.2515835357819 | etot = -5.62847191313457 +82000 ekin = 3.98651997822158 | erot = 2.71892569307088 | epot = -12.3339175847233 | etot = -5.62847191343081 +83000 ekin = 4.01459300302777 | erot = 2.78352190390201 | epot = -12.4265868206362 | etot = -5.62847191370641 +84000 ekin = 4.0495621060858 | erot = 2.8479662966442 | epot = -12.5260003165346 | etot = -5.62847191380463 +85000 ekin = 4.09049341026889 | erot = 2.91104365381099 | epot = -12.6300089781181 | etot = -5.62847191403819 +86000 ekin = 4.13484812560063 | erot = 2.97201165419083 | epot = -12.7353316940204 | etot = -5.62847191422892 +87000 ekin = 4.18003829184661 | erot = 3.03078479878275 | epot = -12.8392950049953 | etot = -5.6284719143659 +88000 ekin = 4.22360704724739 | erot = 3.08796574000306 | epot = -12.9400447017 | etot = -5.6284719144496 +89000 ekin = 4.26326024607321 | erot = 3.14481288279462 | epot = -13.0365450433356 | etot = -5.62847191446776 +90000 ekin = 4.29588111790608 | erot = 3.20341713776984 | epot = -13.1277701703296 | etot = -5.62847191465366 +91000 ekin = 4.31697784577799 | erot = 3.26736040230122 | epot = -13.2128101626451 | etot = -5.62847191456589 +92000 ekin = 4.3250783734756 | erot = 3.33931601944521 | epot = -13.2928663075894 | etot = -5.62847191466861 +93000 ekin = 4.31872212432174 | erot = 3.42036541916733 | epot = -13.3675594581772 | etot = -5.62847191468809 +94000 ekin = 4.29660005793268 | erot = 3.51205694754354 | epot = -13.4371289201532 | etot = -5.62847191467697 +95000 ekin = 4.25789021838815 | erot = 3.61606475666788 | epot = -13.5024268896661 | etot = -5.62847191461011 +96000 ekin = 4.2025366192647 | erot = 3.73412422729603 | epot = -13.5651327610303 | etot = -5.62847191446958 +97000 ekin = 4.13146529059983 | erot = 3.86803037439235 | epot = -13.6279675793408 | etot = -5.62847191434867 +98000 ekin = 4.04669071975317 | erot = 4.01885670334665 | epot = -13.6940193371941 | etot = -5.62847191409431 +99000 ekin = 3.95128630061856 | erot = 4.18772840013396 | epot = -13.7674866145613 | etot = -5.6284719138088 +100000 ekin = 3.84921784883014 | erot = 4.37558821791212 | epot = -13.8532779802861 | etot = -5.62847191354385 +101000 ekin = 3.74501223923234 | erot = 4.5825842923172 | epot = -13.9560684449131 | etot = -5.62847191336357 +102000 ekin = 3.64330024870495 | erot = 4.80764134110052 | epot = -14.0794135031359 | etot = -5.62847191333045 +103000 ekin = 3.54831662006189 | erot = 5.04811575607487 | epot = -14.2249042896159 | etot = -5.62847191347916 +104000 ekin = 3.46349772064836 | erot = 5.29960820358442 | epot = -14.3915778382021 | etot = -5.62847191396929 +105000 ekin = 3.39136254536159 | erot = 5.5550770435999 | epot = -14.5749115034235 | etot = -5.628471914462 +106000 ekin = 3.33356403744289 | erot = 5.80718759324942 | epot = -14.7692235454824 | etot = -5.62847191479007 +107000 ekin = 3.29209861353571 | erot = 6.04906687386761 | epot = -14.9696374027438 | etot = -5.62847191534052 +108000 ekin = 3.2674848734097 | erot = 6.27418243659718 | epot = -15.1701392258613 | etot = -5.62847191585437 +109000 ekin = 3.25930506886458 | erot = 6.4758541724433 | epot = -15.3636311580673 | etot = -5.62847191675944 +110000 ekin = 3.26568272828949 | erot = 6.64602097207931 | epot = -15.5401756176965 | etot = -5.62847191732771 +111000 ekin = 3.28520059172467 | erot = 6.77857539600323 | epot = -15.6922479055245 | etot = -5.62847191779661 +112000 ekin = 3.31659315707279 | erot = 6.86862760563939 | epot = -15.8136926809225 | etot = -5.62847191821031 +113000 ekin = 3.35860144230777 | erot = 6.91335224014795 | epot = -15.9004256006548 | etot = -5.62847191819904 +114000 ekin = 3.41073468124525 | erot = 6.91406610981162 | epot = -15.9532727088313 | etot = -5.62847191777438 +115000 ekin = 3.47381531534132 | erot = 6.87643065686351 | epot = -15.9787178894049 | etot = -5.62847191720006 +116000 ekin = 3.54886437558636 | erot = 6.80711139529066 | epot = -15.9844476879556 | etot = -5.62847191707855 +117000 ekin = 3.63467409204824 | erot = 6.71320827683544 | epot = -15.9763542854608 | etot = -5.6284719165771 +118000 ekin = 3.72815555523451 | erot = 6.60276001485538 | epot = -15.9593874864246 | etot = -5.62847191633475 +119000 ekin = 3.8242098036383 | erot = 6.48288858478252 | epot = -15.9355703049679 | etot = -5.62847191654706 +120000 ekin = 3.91797748357147 | erot = 6.35662792089839 | epot = -15.9030773212269 | etot = -5.62847191675705 +121000 ekin = 4.00591742043981 | erot = 6.22468993027065 | epot = -15.8590792676424 | etot = -5.62847191693198 +122000 ekin = 4.08550270322333 | erot = 6.08676575288889 | epot = -15.8007403736368 | etot = -5.62847191752457 +123000 ekin = 4.15433540908357 | erot = 5.94071572290355 | epot = -15.7235230494647 | etot = -5.62847191747755 +124000 ekin = 4.21272085203595 | erot = 5.78590733869454 | epot = -15.6271001078556 | etot = -5.62847191712511 +125000 ekin = 4.26325970413181 | erot = 5.62467373686594 | epot = -15.516405357524 | etot = -5.62847191652626 +126000 ekin = 4.30880597980493 | erot = 5.46113290467127 | epot = -15.3984108007456 | etot = -5.62847191626943 +127000 ekin = 4.3513631311099 | erot = 5.29960307371356 | epot = -15.2794381205815 | etot = -5.62847191575806 +128000 ekin = 4.39391383900439 | erot = 5.14386269106642 | epot = -15.166248445447 | etot = -5.62847191537622 +129000 ekin = 4.43858036063557 | erot = 4.99693296064673 | epot = -15.0639852363956 | etot = -5.62847191511328 +130000 ekin = 4.48619887382404 | erot = 4.86092637377837 | epot = -14.9755971627232 | etot = -5.62847191512077 +131000 ekin = 4.53629967745958 | erot = 4.73552279955379 | epot = -14.9002943921684 | etot = -5.62847191515504 +132000 ekin = 4.58794392436588 | erot = 4.62012473201771 | epot = -14.8365405715589 | etot = -5.62847191517533 +133000 ekin = 4.63977927970688 | erot = 4.51475331813831 | epot = -14.7830045130142 | etot = -5.62847191516899 +134000 ekin = 4.69096227444458 | erot = 4.41936571519981 | epot = -14.7387999047798 | etot = -5.62847191513542 +135000 ekin = 4.74083332631883 | erot = 4.33399770983505 | epot = -14.7033029512355 | etot = -5.62847191508162 +136000 ekin = 4.78901374177222 | erot = 4.25873574864683 | epot = -14.6762214054312 | etot = -5.62847191501212 +137000 ekin = 4.83519033966102 | erot = 4.19345584709188 | epot = -14.6571181018621 | etot = -5.62847191510917 +138000 ekin = 4.87857190019093 | erot = 4.13759960010392 | epot = -14.6446434153633 | etot = -5.62847191506846 +139000 ekin = 4.91933904268488 | erot = 4.09041841408072 | epot = -14.6382293717793 | etot = -5.62847191501367 +140000 ekin = 4.95802132610577 | erot = 4.05108530565712 | epot = -14.6375785467319 | etot = -5.62847191496898 +141000 ekin = 4.99519923255229 | erot = 4.01864210163592 | epot = -14.6423132491258 | etot = -5.62847191493756 +142000 ekin = 5.03134031865286 | erot = 3.9921096007244 | epot = -14.651921834306 | etot = -5.62847191492874 +143000 ekin = 5.06663282814527 | erot = 3.97056100872247 | epot = -14.6656657518147 | etot = -5.6284719149469 +144000 ekin = 5.10088003253911 | erot = 3.9531838593667 | epot = -14.6825358068967 | etot = -5.62847191499091 +145000 ekin = 5.13347728619377 | erot = 3.93933318432689 | epot = -14.7012823855759 | etot = -5.62847191505523 +146000 ekin = 5.16346418937017 | erot = 3.92856945833623 | epot = -14.7205055628377 | etot = -5.62847191513127 +147000 ekin = 5.18962884502114 | erot = 3.9206777897017 | epot = -14.7387785499329 | etot = -5.62847191521003 +148000 ekin = 5.21063630105058 | erot = 3.91566839447859 | epot = -14.7547766108122 | etot = -5.62847191528303 +149000 ekin = 5.22515818277348 | erot = 3.91376203385023 | epot = -14.7673921319672 | etot = -5.6284719153435 +150000 ekin = 5.23199081771498 | erot = 3.91536756918944 | epot = -14.7758303022896 | etot = -5.62847191538518 +151000 ekin = 5.2302585743497 | erot = 3.92102977399639 | epot = -14.7797602637321 | etot = -5.62847191538598 +152000 ekin = 5.21970456277725 | erot = 3.93136599417393 | epot = -14.7795424723217 | etot = -5.62847191537049 +153000 ekin = 5.20020715644055 | erot = 3.94729684643089 | epot = -14.7759759181602 | etot = -5.62847191528876 +154000 ekin = 5.17219962281025 | erot = 3.96989664945499 | epot = -14.7705681875129 | etot = -5.62847191524761 +155000 ekin = 5.13597939415339 | erot = 4.00025654377964 | epot = -14.7647078530859 | etot = -5.62847191515283 +156000 ekin = 5.09227456538948 | erot = 4.03969792967945 | epot = -14.7604444100958 | etot = -5.6284719150269 +157000 ekin = 5.04214374655968 | erot = 4.08965648366453 | epot = -14.7602721451249 | etot = -5.62847191490065 +158000 ekin = 4.98664076893875 | erot = 4.15175637520707 | epot = -14.7668690589168 | etot = -5.62847191477102 +159000 ekin = 4.92656708226531 | erot = 4.22693785976786 | epot = -14.7819768568045 | etot = -5.62847191477136 +160000 ekin = 4.86235166665144 | erot = 4.31524574981851 | epot = -14.8060693313562 | etot = -5.62847191488621 +161000 ekin = 4.79340744408571 | erot = 4.41634192155802 | epot = -14.8382212806409 | etot = -5.62847191499721 +162000 ekin = 4.71931679137345 | erot = 4.52911647420422 | epot = -14.8769051807461 | etot = -5.62847191516839 +163000 ekin = 4.63965178838057 | erot = 4.65170333188857 | epot = -14.9198270356149 | etot = -5.6284719153458 +164000 ekin = 4.55406399624446 | erot = 4.78166301740476 | epot = -14.9641989292998 | etot = -5.62847191565063 +165000 ekin = 4.46213996067549 | erot = 4.9153027215904 | epot = -15.005914598208 | etot = -5.62847191594211 +166000 ekin = 4.36388109534935 | erot = 5.04805357548725 | epot = -15.0404065870436 | etot = -5.62847191620698 +167000 ekin = 4.25995046842471 | erot = 5.17511068522386 | epot = -15.0635330700719 | etot = -5.62847191642331 +168000 ekin = 4.15154354282127 | erot = 5.29182746832013 | epot = -15.0718429277141 | etot = -5.6284719165727 +169000 ekin = 4.04026084727452 | erot = 5.39411747728171 | epot = -15.0628502412115 | etot = -5.62847191665525 +170000 ekin = 3.92797723838266 | erot = 5.47890367159956 | epot = -15.0353528265949 | etot = -5.62847191661267 +171000 ekin = 3.81680551395721 | erot = 5.54460219961154 | epot = -14.9898796300193 | etot = -5.62847191645055 +172000 ekin = 3.70912194360746 | erot = 5.59119877272667 | epot = -14.9287926324946 | etot = -5.62847191616047 +173000 ekin = 3.60767008609825 | erot = 5.62020496675955 | epot = -14.8563469686151 | etot = -5.62847191575734 +174000 ekin = 3.51593123142515 | erot = 5.63484613588001 | epot = -14.7792492818543 | etot = -5.62847191454913 +175000 ekin = 3.43946966413688 | erot = 5.64148825118996 | epot = -14.7094298295795 | etot = -5.62847191425268 +176000 ekin = 3.38149964339828 | erot = 5.64304584979489 | epot = -14.6530174072199 | etot = -5.62847191402674 +177000 ekin = 3.34426304280142 | erot = 5.64075589500425 | epot = -14.613490851737 | etot = -5.62847191393132 +178000 ekin = 3.32907821317954 | erot = 5.63429171925213 | epot = -14.5918418466184 | etot = -5.62847191418678 +179000 ekin = 3.33553286829191 | erot = 5.62088708741392 | epot = -14.5848918700454 | etot = -5.62847191433961 +180000 ekin = 3.3633338427711 | erot = 5.59827011329087 | epot = -14.590075870681 | etot = -5.62847191461902 +181000 ekin = 3.41118322744577 | erot = 5.56369949232745 | epot = -14.6033546347466 | etot = -5.6284719149734 +182000 ekin = 3.47666657813831 | erot = 5.51442909119293 | epot = -14.6195675846739 | etot = -5.62847191534263 +183000 ekin = 3.55646627297049 | erot = 5.44847615754669 | epot = -14.6334143461245 | etot = -5.62847191560728 +184000 ekin = 3.64671110623847 | erot = 5.36528131962425 | epot = -14.6404643416894 | etot = -5.62847191582671 +185000 ekin = 3.7429424385421 | erot = 5.26596644090051 | epot = -14.637380795357 | etot = -5.62847191591437 +186000 ekin = 3.84064021177397 | erot = 5.15359326678864 | epot = -14.6227053944198 | etot = -5.62847191585718 +187000 ekin = 3.93563840595001 | erot = 5.03296537332374 | epot = -14.5970756949481 | etot = -5.62847191567436 +188000 ekin = 4.02444308409296 | erot = 4.91004205202559 | epot = -14.5629570515405 | etot = -5.62847191542198 +189000 ekin = 4.10437481570314 | erot = 4.79101157925938 | epot = -14.5238583101457 | etot = -5.62847191518321 +190000 ekin = 4.17348832620003 | erot = 4.68117061833053 | epot = -14.4831308595846 | etot = -5.62847191505407 +191000 ekin = 4.2302884539446 | erot = 4.5838619279884 | epot = -14.442622297024 | etot = -5.62847191509104 +192000 ekin = 4.2735805406068 | erot = 4.49984530057596 | epot = -14.4018977564812 | etot = -5.62847191529842 +193000 ekin = 4.24592911994321 | erot = 4.46741799187356 | epot = -14.341819022694 | etot = -5.62847191087726 +194000 ekin = 4.19994174151085 | erot = 4.47173701960621 | epot = -14.3001506793693 | etot = -5.62847191825224 +195000 ekin = 4.19981139522261 | erot = 4.40365513590485 | epot = -14.2319384423521 | etot = -5.62847191122465 +196000 ekin = 4.18831859750035 | erot = 4.328213784087 | epot = -14.1450042928984 | etot = -5.62847191131101 +197000 ekin = 4.16445522600586 | erot = 4.24686919663538 | epot = -14.0397963337859 | etot = -5.62847191114469 +198000 ekin = 4.1307492037306 | erot = 4.15919636754741 | epot = -13.9184174820272 | etot = -5.62847191074922 +199000 ekin = 4.09062074736305 | erot = 4.06700829110004 | epot = -13.7861009486946 | etot = -5.6284719102315 +200000 ekin = 4.04792338687347 | erot = 3.97356549445519 | epot = -13.6499607909737 | etot = -5.62847190964504 +201000 ekin = 4.00668244919937 | erot = 3.88277215509152 | epot = -13.5179265133942 | etot = -5.62847190910329 +202000 ekin = 3.97063392471906 | erot = 3.79828207702263 | epot = -13.3973879104142 | etot = -5.6284719086725 +203000 ekin = 3.94283665189579 | erot = 3.72290259923935 | epot = -13.2942111595221 | etot = -5.62847190838693 +204000 ekin = 3.92540743372375 | erot = 3.65835216262531 | epot = -13.2122315046004 | etot = -5.62847190825132 +205000 ekin = 3.91946432177547 | erot = 3.60562062221061 | epot = -13.1535568521759 | etot = -5.62847190818981 +206000 ekin = 3.92515912499702 | erot = 3.56510062726708 | epot = -13.1187316605198 | etot = -5.62847190825566 +207000 ekin = 3.94166066189883 | erot = 3.53643554885193 | epot = -13.106568119133 | etot = -5.62847190838225 +208000 ekin = 3.96741904659975 | erot = 3.51909285319074 | epot = -13.1149838083271 | etot = -5.62847190853662 +209000 ekin = 3.99456273873009 | erot = 3.50083315850435 | epot = -13.1238678065952 | etot = -5.62847190936073 +210000 ekin = 4.04796401860738 | erot = 3.49168954891013 | epot = -13.1681254815447 | etot = -5.62847191402719 +211000 ekin = 4.09773342716367 | erot = 3.49304812012984 | epot = -13.2192534546401 | etot = -5.62847190734662 +212000 ekin = 4.14205596974759 | erot = 3.50221111647932 | epot = -13.2727389936944 | etot = -5.62847190746751 +213000 ekin = 4.18461227969667 | erot = 3.51992604962506 | epot = -13.3330102373293 | etot = -5.62847190800754 +214000 ekin = 4.22291801221457 | erot = 3.54318058638054 | epot = -13.3945705067456 | etot = -5.62847190815054 +215000 ekin = 4.25639069944512 | erot = 3.57018634833026 | epot = -13.4550489560127 | etot = -5.62847190823736 +216000 ekin = 4.28517056131255 | erot = 3.59920416165437 | epot = -13.5128466312863 | etot = -5.62847190831941 +217000 ekin = 4.30951457891845 | erot = 3.6286263473057 | epot = -13.5666128346141 | etot = -5.62847190838996 +218000 ekin = 4.33022749098081 | erot = 3.65639118247548 | epot = -13.6150905819366 | etot = -5.62847190848033 +219000 ekin = 4.34822739189298 | erot = 3.68015661121616 | epot = -13.6568559116936 | etot = -5.62847190858443 +220000 ekin = 4.3643728025888 | erot = 3.69755509928487 | epot = -13.6903998105203 | etot = -5.62847190864662 +221000 ekin = 4.37954317243948 | erot = 3.7066097682417 | epot = -13.7146248493744 | etot = -5.6284719086932 +222000 ekin = 4.39451292717598 | erot = 3.70596363375132 | epot = -13.7289484695975 | etot = -5.62847190867022 +223000 ekin = 4.41008213189481 | erot = 3.69513355487105 | epot = -13.7336875953414 | etot = -5.62847190857551 +224000 ekin = 4.42678943726707 | erot = 3.67466536393115 | epot = -13.7299267097397 | etot = -5.6284719085415 +225000 ekin = 4.4446070170142 | erot = 3.64600909387524 | epot = -13.7190880192601 | etot = -5.62847190837067 +226000 ekin = 4.47380092383422 | erot = 3.58830814096065 | epot = -13.6905809780265 | etot = -5.6284719132316 +227000 ekin = 4.56056009805432 | erot = 3.47269306830543 | epot = -13.6617250773591 | etot = -5.62847191099938 +228000 ekin = 4.61083327531231 | erot = 3.40803816010519 | epot = -13.6473433475428 | etot = -5.62847191212525 +229000 ekin = 4.63150013168163 | erot = 3.35898149000111 | epot = -13.6189535337013 | etot = -5.62847191201853 +230000 ekin = 4.65431068144238 | erot = 3.31343017817962 | epot = -13.5962127716248 | etot = -5.62847191200278 +231000 ekin = 4.67934821405078 | erot = 3.27332737526791 | epot = -13.5811475014861 | etot = -5.62847191216744 +232000 ekin = 4.70592354946585 | erot = 3.23944506667347 | epot = -13.5738405284628 | etot = -5.62847191232351 +233000 ekin = 4.73271416122856 | erot = 3.21144788525789 | epot = -13.5726339590472 | etot = -5.62847191256077 +234000 ekin = 4.75943444985412 | erot = 3.19078729233751 | epot = -13.5786936545851 | etot = -5.62847191239346 +235000 ekin = 4.78642241818518 | erot = 3.18021193977121 | epot = -13.595106270404 | etot = -5.62847191244762 +236000 ekin = 4.81315037988696 | erot = 3.18017325335413 | epot = -13.6217955457091 | etot = -5.62847191246801 +237000 ekin = 4.83923297186064 | erot = 3.19145400454097 | epot = -13.6591588888941 | etot = -5.62847191249251 +238000 ekin = 4.86487585932329 | erot = 3.21481908801147 | epot = -13.7081668597499 | etot = -5.62847191241512 +239000 ekin = 4.89063931715455 | erot = 3.25114955282969 | epot = -13.7702607826994 | etot = -5.6284719127152 +240000 ekin = 4.91656145053025 | erot = 3.29901781219886 | epot = -13.8440511755073 | etot = -5.62847191277818 +241000 ekin = 4.94245255089761 | erot = 3.35699698382585 | epot = -13.9279214477277 | etot = -5.62847191300429 +242000 ekin = 4.9676738034646 | erot = 3.42365009426975 | epot = -14.0197958109359 | etot = -5.62847191320155 +243000 ekin = 5.00573446226822 | erot = 3.47030260467981 | epot = -14.104508979209 | etot = -5.62847191226097 +244000 ekin = 5.06987350322707 | erot = 3.50985787352213 | epot = -14.2082032933178 | etot = -5.62847191656865 +245000 ekin = 5.08405115957498 | erot = 3.57323736718823 | epot = -14.2857604930734 | etot = -5.62847196631014 +246000 ekin = 5.13867281569357 | erot = 3.53022410787181 | epot = -14.297368841906 | etot = -5.62847191834066 +247000 ekin = 5.24446071734615 | erot = 3.63707192640274 | epot = -14.5100045566521 | etot = -5.62847191290324 +248000 ekin = 5.23528120841445 | erot = 3.74023330974589 | epot = -14.6039864311697 | etot = -5.62847191300932 +249000 ekin = 5.21260078434817 | erot = 3.837297956608 | epot = -14.6783706538289 | etot = -5.62847191287273 +250000 ekin = 5.17839081249927 | erot = 3.92749000334494 | epot = -14.7343527284516 | etot = -5.62847191260741 +251000 ekin = 5.13586036333573 | erot = 4.01108345358421 | epot = -14.7754157290713 | etot = -5.62847191215138 +252000 ekin = 5.08918292106074 | erot = 4.09018694185419 | epot = -14.8078417745656 | etot = -5.62847191165069 +253000 ekin = 5.04264218495073 | erot = 4.16759058212955 | epot = -14.8387046782889 | etot = -5.62847191120863 +254000 ekin = 4.99116344077593 | erot = 4.24248912288695 | epot = -14.8621245493469 | etot = -5.62847198568401 +255000 ekin = 4.72637462796507 | erot = 4.24407837664817 | epot = -14.5989249325811 | etot = -5.62847192796782 +256000 ekin = 4.59834109997933 | erot = 4.36369782213481 | epot = -14.5905108365242 | etot = -5.62847191441005 +257000 ekin = 4.77089539877043 | erot = 4.60066315318934 | epot = -15.0000305290225 | etot = -5.62847197706276 +258000 ekin = 4.85704242988894 | erot = 4.66807324378547 | epot = -15.1535875814296 | etot = -5.62847190775515 +259000 ekin = 4.89901811471773 | erot = 4.72718635922983 | epot = -15.2546763808734 | etot = -5.62847190692585 +260000 ekin = 4.94107094738753 | erot = 4.79406863687931 | epot = -15.3636114914281 | etot = -5.62847190716125 +261000 ekin = 4.9824230907422 | erot = 4.86508628583352 | epot = -15.475981284638 | etot = -5.62847190806228 +262000 ekin = 5.01659840997744 | erot = 4.93871137850052 | epot = -15.5837816973808 | etot = -5.62847190890283 +263000 ekin = 5.03982661193641 | erot = 5.00983839413939 | epot = -15.6781369155853 | etot = -5.62847190950953 +264000 ekin = 5.0473269634892 | erot = 5.07389667600714 | epot = -15.7496955496047 | etot = -5.62847191010834 +265000 ekin = 5.03448807084051 | erot = 5.12688367714911 | epot = -15.7898436586299 | etot = -5.62847191064033 +266000 ekin = 4.99773438958486 | erot = 5.16480683533175 | epot = -15.791013135968 | etot = -5.62847191105136 +267000 ekin = 4.93508497405026 | erot = 5.18388050751387 | epot = -15.747437392869 | etot = -5.62847191130489 +268000 ekin = 4.84654531469559 | erot = 5.1806346855983 | epot = -15.6556519116799 | etot = -5.62847191138598 +269000 ekin = 4.73423214273252 | erot = 5.1519885973249 | epot = -15.5146926513497 | etot = -5.62847191129228 +270000 ekin = 4.60224202247072 | erot = 5.09540688817256 | epot = -15.3261208188833 | etot = -5.62847190824006 +271000 ekin = 4.45636876653434 | erot = 5.00923317388234 | epot = -15.0940738481856 | etot = -5.62847190776888 +272000 ekin = 4.30375505733966 | erot = 4.89315778303985 | epot = -14.8253847474784 | etot = -5.62847190709885 +273000 ekin = 4.15244061478458 | erot = 4.74862648122846 | epot = -14.5295390022765 | etot = -5.62847190626348 +274000 ekin = 4.01137482333106 | erot = 4.5789667245575 | epot = -14.2188134532047 | etot = -5.62847190531616 +275000 ekin = 3.87388872891049 | erot = 4.3895080579432 | epot = -13.8918687169693 | etot = -5.6284719301156 +276000 ekin = 3.70828148349361 | erot = 4.18975567949233 | epot = -13.5265090654534 | etot = -5.62847190246743 +277000 ekin = 3.74025187939912 | erot = 3.98894405209637 | epot = -13.3576678645567 | etot = -5.62847193306118 +278000 ekin = 3.74221760775116 | erot = 3.77038543691051 | epot = -13.1410749479052 | etot = -5.62847190324349 +279000 ekin = 3.75220115766653 | erot = 3.55790331813957 | epot = -12.9385763794507 | etot = -5.62847190364464 +280000 ekin = 3.77561814014657 | erot = 3.35781654491971 | epot = -12.7619065883777 | etot = -5.62847190331142 +281000 ekin = 3.81272927485115 | erot = 3.17409695195876 | epot = -12.6152981298196 | etot = -5.62847190300969 +282000 ekin = 3.86501988037386 | erot = 3.00952640154724 | epot = -12.503018184212 | etot = -5.62847190229088 +283000 ekin = 3.93628900407809 | erot = 2.8661316818177 | epot = -12.4308925881356 | etot = -5.62847190223979 +284000 ekin = 4.0270270305153 | erot = 2.74480306500081 | epot = -12.4003019979166 | etot = -5.62847190240049 +285000 ekin = 4.14139706641422 | erot = 2.64599110157996 | epot = -12.4158600691845 | etot = -5.62847190119033 +286000 ekin = 4.28525774919445 | erot = 2.56950762489452 | epot = -12.4832372763396 | etot = -5.62847190225059 +287000 ekin = 4.44987555796749 | erot = 2.51493810068656 | epot = -12.5932855609754 | etot = -5.62847190232132 +288000 ekin = 4.63520922265897 | erot = 2.48100112556068 | epot = -12.744682251566 | etot = -5.6284719033463 +289000 ekin = 4.83125797006575 | erot = 2.46527241540077 | epot = -12.9250022897052 | etot = -5.62847190423864 +290000 ekin = 5.02763799220291 | erot = 2.4654243568242 | epot = -13.1215342541163 | etot = -5.62847190508923 +291000 ekin = 5.21465468576449 | erot = 2.47913524145117 | epot = -13.3222618329834 | etot = -5.6284719057677 +292000 ekin = 5.38472348790597 | erot = 2.50416430329569 | epot = -13.5173596974435 | etot = -5.62847190624189 +293000 ekin = 5.5330248706311 | erot = 2.53823701976809 | epot = -13.6997337969643 | etot = -5.62847190656515 +294000 ekin = 5.65718701899536 | erot = 2.57877496353416 | epot = -13.864433889344 | etot = -5.6284719068145 +295000 ekin = 5.75652780496621 | erot = 2.62269919784431 | epot = -14.007698909843 | etot = -5.62847190703252 +296000 ekin = 5.83139499491419 | erot = 2.6665217122924 | epot = -14.1263886144181 | etot = -5.6284719072115 +297000 ekin = 5.88282356332146 | erot = 2.70675614330257 | epot = -14.2180516139381 | etot = -5.62847190731405 +298000 ekin = 5.91239748765179 | erot = 2.74048494300791 | epot = -14.2813543379722 | etot = -5.62847190731251 +299000 ekin = 5.92208198046436 | erot = 2.76585299301949 | epot = -14.3164068806928 | etot = -5.62847190720895 +300000 ekin = 5.91390942018729 | erot = 2.78233336188307 | epot = -14.324714689099 | etot = -5.6284719070286 +301000 ekin = 5.88962133511172 | erot = 2.79074353675468 | epot = -14.3088367786641 | etot = -5.62847190679768 +302000 ekin = 5.8504878142078 | erot = 2.79307875791172 | epot = -14.2720384786454 | etot = -5.6284719065259 +303000 ekin = 5.79743517876747 | erot = 2.79223225552008 | epot = -14.2181393405006 | etot = -5.62847190621301 +304000 ekin = 5.7312434076019 | erot = 2.79262915088754 | epot = -14.1523444641561 | etot = -5.62847190566669 +305000 ekin = 5.65258268469364 | erot = 2.79940899090737 | epot = -14.0804635809857 | etot = -5.62847190538469 +306000 ekin = 5.56254653522508 | erot = 2.81503734234927 | epot = -14.0060557827357 | etot = -5.62847190516136 +307000 ekin = 5.46251129680086 | erot = 2.84075892386076 | epot = -13.9317421256988 | etot = -5.62847190503716 +308000 ekin = 5.35391293499096 | erot = 2.87633235164342 | epot = -13.8587171916696 | etot = -5.62847190503525 +309000 ekin = 5.23805007410738 | erot = 2.91996940723619 | epot = -13.7864913863822 | etot = -5.6284719050386 +310000 ekin = 5.11613875821451 | erot = 2.96880482960497 | epot = -13.7134154931085 | etot = -5.62847190528902 +311000 ekin = 4.98925852658179 | erot = 3.01839769776313 | epot = -13.6361281298157 | etot = -5.62847190547077 +312000 ekin = 4.85867326621007 | erot = 3.06421411594136 | epot = -13.5513592877764 | etot = -5.62847190562498 +313000 ekin = 4.72585112666007 | erot = 3.1023659033067 | epot = -13.4566889356335 | etot = -5.62847190566677 +314000 ekin = 4.59293421044821 | erot = 3.13002199529812 | epot = -13.3514281113063 | etot = -5.62847190555992 +315000 ekin = 4.46270669970081 | erot = 3.14588950388386 | epot = -13.2370681089054 | etot = -5.62847190532072 +316000 ekin = 4.3384545703267 | erot = 3.15016989319031 | epot = -13.1170963685052 | etot = -5.62847190498817 +317000 ekin = 4.22370149065743 | erot = 3.14429402988067 | epot = -12.996467425148 | etot = -5.62847190460986 +318000 ekin = 4.12188681799284 | erot = 3.13056754979034 | epot = -12.8809262720121 | etot = -5.62847190422894 +319000 ekin = 4.03607214170579 | erot = 3.11184182788027 | epot = -12.77638587346 | etot = -5.62847190387392 +320000 ekin = 3.96873641007762 | erot = 3.09128048612704 | epot = -12.6884887997606 | etot = -5.62847190355594 +321000 ekin = 3.92167797368586 | erot = 3.07226107994919 | epot = -12.6224109569088 | etot = -5.62847190327372 +322000 ekin = 3.89600971422213 | erot = 3.05833648375385 | epot = -12.5828181010071 | etot = -5.62847190303107 +323000 ekin = 3.89216326552103 | erot = 3.05323078721206 | epot = -12.5738659555728 | etot = -5.62847190283971 +324000 ekin = 3.90971752721543 | erot = 3.06065920138556 | epot = -12.5988486316037 | etot = -5.62847190300271 +325000 ekin = 3.94474197768388 | erot = 3.08325557843867 | epot = -12.6564694593744 | etot = -5.62847190325185 +326000 ekin = 3.99225791213231 | erot = 3.1213166619738 | epot = -12.7420464778809 | etot = -5.62847190377475 +327000 ekin = 4.04715751820597 | erot = 3.17277573874842 | epot = -12.8484051615311 | etot = -5.6284719045767 +328000 ekin = 4.10306827951536 | erot = 3.23289809102827 | epot = -12.9644382761474 | etot = -5.6284719056038 +329000 ekin = 4.1529407779893 | erot = 3.29460254687961 | epot = -13.0760152315458 | etot = -5.62847190667689 +330000 ekin = 4.19046086380311 | erot = 3.34957314359943 | epot = -13.1685059149075 | etot = -5.628471907505 +331000 ekin = 4.21187936706255 | erot = 3.3898915326679 | epot = -13.2302428077012 | etot = -5.62847190797073 +332000 ekin = 4.21589857654889 | erot = 3.410750943744 | epot = -13.2551214281506 | etot = -5.62847190785773 +333000 ekin = 4.20485266001253 | erot = 3.4117439982385 | epot = -13.2450685654485 | etot = -5.62847190719748 +334000 ekin = 4.18435368277225 | erot = 3.39692225042827 | epot = -13.2097478393621 | etot = -5.62847190616153 +335000 ekin = 4.16205455862581 | erot = 3.37367623592429 | epot = -13.1642026995401 | etot = -5.62847190499001 +336000 ekin = 4.14609491421859 | erot = 3.3509330966453 | epot = -13.1254999147712 | etot = -5.62847190390733 +337000 ekin = 4.14364358932779 | erot = 3.33736964604109 | epot = -13.1094851384434 | etot = -5.62847190307457 +338000 ekin = 4.15982493124777 | erot = 3.33968220641345 | epot = -13.1279790403949 | etot = -5.62847190273368 +339000 ekin = 4.19714166717843 | erot = 3.36120406393393 | epot = -13.1868176337222 | etot = -5.62847190260982 +340000 ekin = 4.2551847438325 | erot = 3.4039445653371 | epot = -13.2876012119721 | etot = -5.62847190280253 +341000 ekin = 4.33079125362424 | erot = 3.46797257817826 | epot = -13.4272357350448 | etot = -5.62847190324226 +342000 ekin = 4.41854745260805 | erot = 3.55173943759857 | epot = -13.598758794057 | etot = -5.62847190385035 +343000 ekin = 4.51153864840457 | erot = 3.65250494550999 | epot = -13.7925154984656 | etot = -5.62847190455105 +344000 ekin = 4.60219231319681 | erot = 3.76671918648665 | epot = -13.997383404942 | etot = -5.62847190525855 +345000 ekin = 4.68312343521548 | erot = 3.89042211425568 | epot = -14.2020174553784 | etot = -5.62847190590722 +346000 ekin = 4.74786790541098 | erot = 4.01955036385073 | epot = -14.3958901757075 | etot = -5.6284719064458 +347000 ekin = 4.79150376887216 | erot = 4.1501952988555 | epot = -14.5701709745265 | etot = -5.62847190679885 +348000 ekin = 4.81117855586204 | erot = 4.27877359765812 | epot = -14.7184240605732 | etot = -5.62847190705307 +349000 ekin = 4.80564918859609 | erot = 4.4020566269382 | epot = -14.8361777227061 | etot = -5.62847190717178 +350000 ekin = 4.7754594532902 | erot = 4.51714564006845 | epot = -14.9210770005556 | etot = -5.62847190719693 +351000 ekin = 4.72262273321685 | erot = 4.62116010890004 | epot = -14.9722547493249 | etot = -5.62847190720796 +352000 ekin = 4.65007958813433 | erot = 4.71078593022506 | epot = -14.989337425643 | etot = -5.62847190728361 +353000 ekin = 4.56109157464307 | erot = 4.78180335585299 | epot = -14.9713668379626 | etot = -5.62847190746653 +354000 ekin = 4.45876151245249 | erot = 4.82895979648526 | epot = -14.9161932166645 | etot = -5.6284719077268 +355000 ekin = 4.34584612944072 | erot = 4.84663553109637 | epot = -14.8209535684655 | etot = -5.62847190792837 +356000 ekin = 4.22495470319457 | erot = 4.83038190909228 | epot = -14.68380852018 | etot = -5.62847190789319 +357000 ekin = 4.09903296593331 | erot = 4.77873075093692 | epot = -14.5062356243563 | etot = -5.6284719074861 +358000 ekin = 3.97178667554692 | erot = 4.69444561049185 | epot = -14.2947041927515 | etot = -5.62847190671276 +359000 ekin = 3.84767298928416 | erot = 4.58431182212931 | epot = -14.0604567171694 | etot = -5.62847190575592 +360000 ekin = 3.73136439807966 | erot = 4.45746613156864 | epot = -13.8173024344097 | etot = -5.62847190476144 +361000 ekin = 3.62758093165255 | erot = 4.32379064504548 | epot = -13.5798434807329 | etot = -5.62847190403486 +362000 ekin = 3.54294892306986 | erot = 4.19358097113779 | epot = -13.3650017978886 | etot = -5.6284719036809 +363000 ekin = 3.47837311692254 | erot = 4.07207692081703 | epot = -13.1789219413003 | etot = -5.62847190356078 +364000 ekin = 3.43225009807465 | erot = 3.96193194141269 | epot = -13.0226539430779 | etot = -5.62847190359055 +365000 ekin = 3.40198388465267 | erot = 3.86460642704947 | epot = -12.8950622153906 | etot = -5.62847190368841 +366000 ekin = 3.38451833854459 | erot = 3.78104622244357 | epot = -12.7940364647728 | etot = -5.62847190378467 +367000 ekin = 3.37682483160575 | erot = 3.7121800085712 | epot = -12.7174767440217 | etot = -5.6284719038448 +368000 ekin = 3.37625204141101 | erot = 3.65912147822589 | epot = -12.6638454234932 | etot = -5.62847190385628 +369000 ekin = 3.38074636729424 | erot = 3.62312680344321 | epot = -12.6323450745658 | etot = -5.62847190382834 +370000 ekin = 3.38894636701411 | erot = 3.60538856637043 | epot = -12.6228068372074 | etot = -5.62847190382282 +371000 ekin = 3.40011634062708 | erot = 3.60672333638067 | epot = -12.6353115807575 | etot = -5.62847190374974 +372000 ekin = 3.41430323565628 | erot = 3.62748920224198 | epot = -12.6702643415996 | etot = -5.62847190370131 +373000 ekin = 3.43217624798381 | erot = 3.66740997409027 | epot = -12.7280581256201 | etot = -5.62847190354598 +374000 ekin = 3.45538314688893 | erot = 3.72532070767081 | epot = -12.8091757581902 | etot = -5.62847190363042 +375000 ekin = 3.48458983106171 | erot = 3.79950576967025 | epot = -12.9125675044908 | etot = -5.62847190375884 +376000 ekin = 3.519946308663 | erot = 3.88772077542516 | epot = -13.0361389880165 | etot = -5.62847190392834 +377000 ekin = 3.56162263242343 | erot = 3.98718032088155 | epot = -13.1772748574015 | etot = -5.62847190409652 +378000 ekin = 3.6100922902232 | erot = 4.09470007582941 | epot = -13.3332642703601 | etot = -5.62847190430747 +379000 ekin = 3.66621939255748 | erot = 4.20668278517705 | epot = -13.5013740821801 | etot = -5.62847190444559 +380000 ekin = 3.73222313439189 | erot = 4.31893025307307 | epot = -13.6796252923471 | etot = -5.62847190488211 +381000 ekin = 3.80656943727892 | erot = 4.42661769096398 | epot = -13.8616590336969 | etot = -5.62847190545403 +382000 ekin = 3.88594558530565 | erot = 4.52459411507408 | epot = -14.0390116064667 | etot = -5.62847190608696 +383000 ekin = 3.96695090004012 | erot = 4.60747433896425 | epot = -14.2028971457321 | etot = -5.62847190672769 +384000 ekin = 4.0461964507197 | erot = 4.66967915258677 | epot = -14.3443475106066 | etot = -5.62847190730011 +385000 ekin = 4.12092029141552 | erot = 4.70599192063093 | epot = -14.4553841197197 | etot = -5.62847190767323 +386000 ekin = 4.18945537166368 | erot = 4.71237691680877 | epot = -14.5303041965821 | etot = -5.62847190810968 +387000 ekin = 4.24770733747877 | erot = 4.68531871642997 | epot = -14.5614979619664 | etot = -5.62847190805767 +388000 ekin = 4.29400518234331 | erot = 4.624330647637 | epot = -14.5468077376945 | etot = -5.62847190771423 +389000 ekin = 4.32973751036583 | erot = 4.53230747813147 | epot = -14.4905168956653 | etot = -5.62847190716798 +390000 ekin = 4.35696496433089 | erot = 4.41432356912958 | epot = -14.3997604400326 | etot = -5.62847190657214 +391000 ekin = 4.37768888460709 | erot = 4.27672754998431 | epot = -14.2828883405318 | etot = -5.62847190594035 +392000 ekin = 4.39398588700049 | erot = 4.12625191222807 | epot = -14.1487097046122 | etot = -5.6284719053836 +393000 ekin = 4.40738241117029 | erot = 3.96936593193603 | epot = -14.0052202479334 | etot = -5.62847190482706 +394000 ekin = 4.41937568154045 | erot = 3.81285278685682 | epot = -13.8607003730639 | etot = -5.62847190466665 +395000 ekin = 4.42988768162593 | erot = 3.66065946574567 | epot = -13.7190190519064 | etot = -5.62847190453479 +396000 ekin = 4.43847476587206 | erot = 3.5152560321435 | epot = -13.582202702411 | etot = -5.62847190439546 +397000 ekin = 4.44517728394754 | erot = 3.37891512777114 | epot = -13.4525643159392 | etot = -5.62847190422053 +398000 ekin = 4.45064950023435 | erot = 3.25392386318359 | epot = -13.3330452674182 | etot = -5.62847190400029 +399000 ekin = 4.45613851374602 | erot = 3.14269651881333 | epot = -13.2273069363619 | etot = -5.62847190380256 +400000 ekin = 4.46297608302819 | erot = 3.04745583065118 | epot = -13.1389038172284 | etot = -5.62847190354901 +401000 ekin = 4.47275545998799 | erot = 2.97053701411079 | epot = -13.0717643774621 | etot = -5.62847190336335 +402000 ekin = 4.4867233669823 | erot = 2.91396522580327 | epot = -13.0291604961298 | etot = -5.62847190334424 +403000 ekin = 4.50482841069757 | erot = 2.87870251809813 | epot = -13.0120028324148 | etot = -5.62847190361907 +404000 ekin = 4.52484325728014 | erot = 2.86379686214802 | epot = -13.0171120236836 | etot = -5.6284719042554 +405000 ekin = 4.54178669950829 | erot = 2.86535120568894 | epot = -13.035609810678 | etot = -5.62847190548074 +406000 ekin = 4.54812186974468 | erot = 2.87565623453592 | epot = -13.052250010881 | etot = -5.62847190660039 +407000 ekin = 4.53567765658788 | erot = 2.88781666333265 | epot = -13.0519662273462 | etot = -5.62847190742564 +408000 ekin = 4.49806839868194 | erot = 2.89717319274415 | epot = -13.0237134990795 | etot = -5.62847190765341 +409000 ekin = 4.4328904182026 | erot = 2.90293173428735 | epot = -12.9642940597694 | etot = -5.62847190727948 +410000 ekin = 4.34222243506053 | erot = 2.90784571762984 | epot = -12.8785400592398 | etot = -5.6284719065494 +411000 ekin = 4.23122328976019 | erot = 2.91632332330227 | epot = -12.7760185188611 | etot = -5.62847190579869 +412000 ekin = 4.10591302463055 | erot = 2.9323426322671 | epot = -12.6667275621366 | etot = -5.62847190523896 +413000 ekin = 3.97147909130296 | erot = 2.9582687533961 | epot = -12.5582197496086 | etot = -5.62847190490952 +414000 ekin = 3.83169645323166 | erot = 2.99487215443308 | epot = -12.4550405124112 | etot = -5.62847190474651 +415000 ekin = 3.68915556881038 | erot = 3.04191716157642 | epot = -12.3595446350554 | etot = -5.62847190466862 +416000 ekin = 3.54575553252049 | erot = 3.09878213618451 | epot = -12.2730095733204 | etot = -5.62847190461537 +417000 ekin = 3.40315271141066 | erot = 3.164842467978 | epot = -12.196467083944 | etot = -5.62847190455536 +418000 ekin = 3.26306253868106 | erot = 3.23960054560962 | epot = -12.1311349887671 | etot = -5.62847190447641 +419000 ekin = 3.12743539440816 | erot = 3.32265867818775 | epot = -12.0785659769723 | etot = -5.62847190437633 +420000 ekin = 2.99854685242666 | erot = 3.41362396353234 | epot = -12.0406427202186 | etot = -5.62847190425955 +421000 ekin = 2.87901712486664 | erot = 3.51197880386987 | epot = -12.0194678328765 | etot = -5.62847190413994 +422000 ekin = 2.77174596046411 | erot = 3.61690112211165 | epot = -12.0171189866207 | etot = -5.62847190404499 +423000 ekin = 2.67973794658802 | erot = 3.72700827493852 | epot = -12.035218125545 | etot = -5.62847190401841 +424000 ekin = 2.60579870922907 | erot = 3.84002717535674 | epot = -12.0742977887019 | etot = -5.62847190411612 +425000 ekin = 2.55208954521947 | erot = 3.95244167900237 | epot = -12.1330031286242 | etot = -5.62847190440239 +426000 ekin = 2.51954653039535 | erot = 4.05920212813651 | epot = -12.2072205634654 | etot = -5.62847190493355 +427000 ekin = 2.5072589388593 | erot = 4.15363681835807 | epot = -12.2893676629362 | etot = -5.62847190571882 +428000 ekin = 2.51210485170757 | erot = 4.22782399619353 | epot = -12.3684007545544 | etot = -5.62847190665333 +429000 ekin = 2.52911833228889 | erot = 4.27377369076429 | epot = -12.4313639305373 | etot = -5.62847190748416 +430000 ekin = 2.55284926696839 | erot = 4.28551618829766 | epot = -12.4668373631587 | etot = -5.62847190789266 +431000 ekin = 2.5792413941596 | erot = 4.26142412038931 | epot = -12.4691374222357 | etot = -5.62847190768682 +432000 ekin = 2.60692475462905 | erot = 4.20541068247442 | epot = -12.4408073440443 | etot = -5.62847190694087 +433000 ekin = 2.63712842978732 | erot = 4.12604912501915 | epot = -12.391649460746 | etot = -5.62847190593952 +434000 ekin = 2.67245542238064 | erot = 4.03405948921703 | epot = -12.3349868165901 | etot = -5.62847190499243 +435000 ekin = 2.71543854637315 | erot = 3.93961255971203 | epot = -12.2835230103731 | etot = -5.62847190428796 +436000 ekin = 2.7676099133887 | erot = 3.85063248523838 | epot = -12.2467143025076 | etot = -5.62847190388056 +437000 ekin = 2.82920515669222 | erot = 3.77223859651331 | epot = -12.229915656936 | etot = -5.62847190373046 +438000 ekin = 2.89929820056594 | erot = 3.70707509976307 | epot = -12.2348452041008 | etot = -5.62847190377184 +439000 ekin = 2.9760933415326 | erot = 3.65590372390477 | epot = -12.2604689693817 | etot = -5.6284719039443 +440000 ekin = 3.05720906610823 | erot = 3.61815200785468 | epot = -12.3038329781675 | etot = -5.62847190420454 +441000 ekin = 3.13989672826847 | erot = 3.59232302401357 | epot = -12.3606916568039 | etot = -5.62847190452184 +442000 ekin = 3.22119927516582 | erot = 3.57626892521649 | epot = -12.4259401052597 | etot = -5.62847190487744 +443000 ekin = 3.29807867299877 | erot = 3.56737972997483 | epot = -12.4939303082247 | etot = -5.62847190525111 +444000 ekin = 3.36753883941706 | erot = 3.56276348928583 | epot = -12.5587742343254 | etot = -5.6284719056225 +445000 ekin = 3.4267604657865 | erot = 3.5594202591977 | epot = -12.6146526309536 | etot = -5.62847190596943 +446000 ekin = 3.4732438364428 | erot = 3.55443462309391 | epot = -12.6561503658096 | etot = -5.6284719062729 +447000 ekin = 3.50497354373429 | erot = 3.54511419619686 | epot = -12.6785596464417 | etot = -5.62847190651056 +448000 ekin = 3.52056213080159 | erot = 3.52974100709658 | epot = -12.6787750444224 | etot = -5.62847190652427 +449000 ekin = 3.51939696587387 | erot = 3.50705904510086 | epot = -12.654927917584 | etot = -5.62847190660929 +450000 ekin = 3.5016453604961 | erot = 3.47565071064701 | epot = -12.6057679777469 | etot = -5.6284719066038 +451000 ekin = 3.46824790703459 | erot = 3.43472151201005 | epot = -12.5314413255503 | etot = -5.62847190650569 +452000 ekin = 3.42090312732073 | erot = 3.38414558727626 | epot = -12.4335206209132 | etot = -5.62847190631618 +453000 ekin = 3.36201791823597 | erot = 3.32449206043664 | epot = -12.314981884713 | etot = -5.62847190604043 +454000 ekin = 3.2946331605557 | erot = 3.2570173981732 | epot = -12.1801224644173 | etot = -5.62847190568836 +455000 ekin = 3.22233274893701 | erot = 3.18360703275134 | epot = -12.034411686962 | etot = -5.62847190527366 +456000 ekin = 3.14914248623648 | erot = 3.1066699219646 | epot = -11.8842843130161 | etot = -5.62847190481507 +457000 ekin = 3.07939737168114 | erot = 3.02894564057018 | epot = -11.7368149165949 | etot = -5.62847190434356 +458000 ekin = 3.01756413263389 | erot = 2.95322108561181 | epot = -11.5992571221015 | etot = -5.62847190385585 +459000 ekin = 2.96810632519469 | erot = 2.88249754734906 | epot = -11.4790757759526 | etot = -5.62847190340889 +460000 ekin = 2.93513888999174 | erot = 2.81955267519756 | epot = -11.3831634682281 | etot = -5.62847190303883 +461000 ekin = 2.92205746385285 | erot = 2.76669234906914 | epot = -11.3172217157053 | etot = -5.62847190278331 +462000 ekin = 2.93114290147914 | erot = 2.72556812594822 | epot = -11.2851829301037 | etot = -5.62847190267634 +463000 ekin = 2.96319319678514 | erot = 2.69703193760489 | epot = -11.2886970371302 | etot = -5.62847190274017 +464000 ekin = 3.01726238567802 | erot = 2.68105615129255 | epot = -11.3267904399496 | etot = -5.62847190297905 +465000 ekin = 3.09058398931814 | erot = 2.67674994758071 | epot = -11.3958058402727 | etot = -5.62847190337382 +466000 ekin = 3.17872270900337 | erot = 2.68248866699199 | epot = -11.4896832798798 | etot = -5.6284719038844 +467000 ekin = 3.27594114496388 | erot = 2.69614045584313 | epot = -11.6005535052654 | etot = -5.62847190445843 +468000 ekin = 3.37571282134116 | erot = 2.71534026238797 | epot = -11.7195249887722 | etot = -5.6284719050431 +469000 ekin = 3.47128178262872 | erot = 2.73774679761809 | epot = -11.8375004858403 | etot = -5.62847190559353 +470000 ekin = 3.55617737698809 | erot = 2.76123628660059 | epot = -11.9458855696663 | etot = -5.62847190607764 +471000 ekin = 3.62463309398908 | erot = 2.7840279000278 | epot = -12.0371329004895 | etot = -5.62847190647262 +472000 ekin = 3.6719055989109 | erot = 2.80477124777919 | epot = -12.1051487534503 | etot = -5.62847190676026 +473000 ekin = 3.69451868438929 | erot = 2.8226311614059 | epot = -12.1456217527189 | etot = -5.62847190692371 +474000 ekin = 3.69045746328685 | erot = 2.83737882568705 | epot = -12.1563081959231 | etot = -5.62847190694923 +475000 ekin = 3.6593211634728 | erot = 2.84946541727549 | epot = -12.137258487577 | etot = -5.62847190682866 +476000 ekin = 3.60242486134417 | erot = 2.86004016499793 | epot = -12.0909369329056 | etot = -5.6284719065635 +477000 ekin = 3.52282746235149 | erot = 2.87088465737282 | epot = -12.0221840258896 | etot = -5.6284719061653 +478000 ekin = 3.42525452624621 | erot = 2.88424967272427 | epot = -11.9379761046398 | etot = -5.62847190566935 +479000 ekin = 3.31588349733366 | erot = 2.90254646899046 | epot = -11.8469018714438 | etot = -5.6284719051197 +480000 ekin = 3.20192949240033 | erot = 2.92801081394181 | epot = -11.7584122109241 | etot = -5.62847190458198 +481000 ekin = 3.09102106834982 | erot = 2.96227510044524 | epot = -11.6817680729323 | etot = -5.62847190413723 +482000 ekin = 2.99039932395874 | erot = 3.00590839373353 | epot = -11.6247796215598 | etot = -5.62847190386749 +483000 ekin = 2.90605693339778 | erot = 3.057998029687 | epot = -11.5925268669243 | etot = -5.62847190383955 +484000 ekin = 2.84200171520451 | erot = 3.11586840868176 | epot = -11.5863420279687 | etot = -5.62847190408239 +485000 ekin = 2.81072036470337 | erot = 3.03665546450253 | epot = -11.4758477217461 | etot = -5.62847189254017 +486000 ekin = 2.99172671803144 | erot = 2.8902858860562 | epot = -11.5104845148187 | etot = -5.6284719107311 +487000 ekin = 3.04661020878249 | erot = 2.8951625715582 | epot = -11.570244685978 | etot = -5.62847190563732 +488000 ekin = 3.02813445458055 | erot = 2.91755814176744 | epot = -11.5741645018864 | etot = -5.62847190553838 +489000 ekin = 3.02918173187053 | erot = 2.94703274344757 | epot = -11.6046863809234 | etot = -5.62847190560528 +490000 ekin = 3.04920929974131 | erot = 2.98299921442212 | epot = -11.6606804199871 | etot = -5.62847190582362 +491000 ekin = 3.08564623422607 | erot = 3.02458607706386 | epot = -11.738704217412 | etot = -5.6284719061221 +492000 ekin = 3.1342665021678 | erot = 3.07113014043047 | epot = -11.8338685490392 | etot = -5.62847190644092 +493000 ekin = 3.19024782358984 | erot = 3.1224673638186 | epot = -11.9411870940572 | etot = -5.62847190664872 +494000 ekin = 3.24418110409375 | erot = 3.17757093534113 | epot = -12.0502240479546 | etot = -5.62847200851974 +495000 ekin = 3.12930691892923 | erot = 3.12025770016925 | epot = -11.8780365339305 | etot = -5.62847191483198 +496000 ekin = 3.38154400840661 | erot = 3.12702216687179 | epot = -12.1370381394914 | etot = -5.62847196421296 +497000 ekin = 3.53796334308702 | erot = 3.21345240190075 | epot = -12.3798876662285 | etot = -5.62847192124069 +498000 ekin = 3.54725242248558 | erot = 3.31274815699891 | epot = -12.4884725007429 | etot = -5.62847192125837 +499000 ekin = 3.54686752395165 | erot = 3.42936350676291 | epot = -12.6047029520642 | etot = -5.62847192134968 +500000 ekin = 3.53611629145284 | erot = 3.56214471853519 | epot = -12.7267329315047 | etot = -5.62847192151662 +501000 ekin = 3.51474019583872 | erot = 3.70831240067005 | epot = -12.8515245182709 | etot = -5.62847192176214 +502000 ekin = 3.48291543615718 | erot = 3.8635159786248 | epot = -12.9749033367771 | etot = -5.62847192199511 +503000 ekin = 3.44167367982098 | erot = 4.02200657199432 | epot = -13.0921521741673 | etot = -5.62847192235205 +504000 ekin = 3.39166561935164 | erot = 4.17733332046514 | epot = -13.1974708625621 | etot = -5.62847192274537 +505000 ekin = 3.33344269447494 | erot = 4.32266370131248 | epot = -13.2845783189239 | etot = -5.62847192313651 +506000 ekin = 3.26726906275998 | erot = 4.45157764167683 | epot = -13.3473186278406 | etot = -5.62847192340378 +507000 ekin = 3.19388361646075 | erot = 4.55898983233121 | epot = -13.3813453722816 | etot = -5.62847192348966 +508000 ekin = 3.11462724045838 | erot = 4.64207406475665 | epot = -13.385173228554 | etot = -5.62847192333901 +509000 ekin = 3.03154551887422 | erot = 4.70083202647248 | epot = -13.360849468307 | etot = -5.6284719229603 +510000 ekin = 2.94513058609306 | erot = 4.73730594225058 | epot = -13.3109084508342 | etot = -5.62847192249056 +511000 ekin = 2.85640718492639 | erot = 4.75516581384965 | epot = -13.2400449207019 | etot = -5.62847192192582 +512000 ekin = 2.76854482523754 | erot = 4.75962991524841 | epot = -13.1566466618552 | etot = -5.62847192136923 +513000 ekin = 2.68465921482265 | erot = 4.75599513194798 | epot = -13.0691262676736 | etot = -5.62847192090298 +514000 ekin = 2.60745568313821 | erot = 4.74870168659019 | epot = -12.984629290316 | etot = -5.62847192058764 +515000 ekin = 2.53899080264135 | erot = 4.74082869236398 | epot = -12.9082914154155 | etot = -5.62847192041015 +516000 ekin = 2.48057862897191 | erot = 4.73416754059327 | epot = -12.8432180899264 | etot = -5.62847192036126 +517000 ekin = 2.43281299021006 | erot = 4.72933651066864 | epot = -12.7906214212866 | etot = -5.62847192040792 +518000 ekin = 2.39567246201647 | erot = 4.72611868187727 | epot = -12.7502630644033 | etot = -5.62847192050952 +519000 ekin = 2.36868008078425 | erot = 4.72386163450201 | epot = -12.7210136359116 | etot = -5.62847192062535 +520000 ekin = 2.351090680328 | erot = 4.72186744267955 | epot = -12.7014300437272 | etot = -5.62847192071969 +521000 ekin = 2.34207426125026 | erot = 4.71970227690684 | epot = -12.6902484589283 | etot = -5.62847192077116 +522000 ekin = 2.34085858397537 | erot = 4.71735113717328 | epot = -12.6866816419269 | etot = -5.62847192077827 +523000 ekin = 2.34541603966011 | erot = 4.65571671246147 | epot = -12.6296046826087 | etot = -5.62847193048713 +524000 ekin = 2.39460269545043 | erot = 4.54409239654082 | epot = -12.5671670122753 | etot = -5.62847192028407 +525000 ekin = 2.51755565356127 | erot = 4.49060445310787 | epot = -12.6366320323991 | etot = -5.62847192572995 +526000 ekin = 2.63891940342127 | erot = 4.49670026119053 | epot = -12.7640916024026 | etot = -5.62847193779077 +527000 ekin = 2.68130557076811 | erot = 4.5050333736858 | epot = -12.8148108745534 | etot = -5.62847193009947 +528000 ekin = 2.71450795008385 | erot = 4.51098798623258 | epot = -12.8539678665158 | etot = -5.62847193019934 +529000 ekin = 2.74727192391268 | erot = 4.51402301137498 | epot = -12.889766865557 | etot = -5.62847193026936 +530000 ekin = 2.77952118310714 | erot = 4.51256666248204 | epot = -12.9205597758847 | etot = -5.62847193029555 +531000 ekin = 2.81130699774894 | erot = 4.50555264763214 | epot = -12.9453315756554 | etot = -5.62847193027431 +532000 ekin = 2.84274553222903 | erot = 4.49253106977664 | epot = -12.9637485322199 | etot = -5.62847193021427 +533000 ekin = 2.87393313764405 | erot = 4.47361780231794 | epot = -12.9760228700973 | etot = -5.62847193013535 +534000 ekin = 2.90486933801811 | erot = 4.4492884461532 | epot = -12.9826297142323 | etot = -5.62847193006102 +535000 ekin = 2.9354151985895 | erot = 4.42010482065 | epot = -12.9839919492465 | etot = -5.62847193000696 +536000 ekin = 2.96529830141012 | erot = 4.38649798396423 | epot = -12.980268215352 | etot = -5.62847192997765 +537000 ekin = 2.99415467144036 | erot = 4.34867665838155 | epot = -12.9713032597798 | etot = -5.62847192995786 +538000 ekin = 3.02158801642316 | erot = 4.30669342612465 | epot = -12.9567533725053 | etot = -5.62847192995749 +539000 ekin = 3.04722844366539 | erot = 4.26048951908749 | epot = -12.9361898927062 | etot = -5.62847192995329 +540000 ekin = 3.07077963637244 | erot = 4.21000980483243 | epot = -12.9092613711412 | etot = -5.62847192993634 +541000 ekin = 3.09204730610561 | erot = 4.15535061590596 | epot = -12.8758698519132 | etot = -5.62847192990163 +542000 ekin = 3.11094831327871 | erot = 4.0968267184393 | epot = -12.8362469615667 | etot = -5.62847192984872 +543000 ekin = 3.12750284877782 | erot = 4.0349938313643 | epot = -12.7909686099225 | etot = -5.62847192978037 +544000 ekin = 3.14181233913617 | erot = 3.97062692625898 | epot = -12.7409111951006 | etot = -5.62847192970544 +545000 ekin = 3.15402369274461 | erot = 3.90462208421789 | epot = -12.6871177065949 | etot = -5.62847192963236 +546000 ekin = 3.16427777374247 | erot = 3.83809465732085 | epot = -12.6308443606275 | etot = -5.62847192956418 +547000 ekin = 3.17263245312541 | erot = 3.77248542241658 | epot = -12.5735898050789 | etot = -5.62847192953695 +548000 ekin = 3.1790511412543 | erot = 3.70842416479202 | epot = -12.5159472355905 | etot = -5.62847192954419 +549000 ekin = 3.18335924850198 | erot = 3.64619443426463 | epot = -12.4580256123109 | etot = -5.62847192954424 +550000 ekin = 3.18506506657657 | erot = 3.58603484431588 | epot = -12.3995718405506 | etot = -5.62847192965811 +551000 ekin = 3.18354118863699 | erot = 3.52751972617015 | epot = -12.339532844604 | etot = -5.62847192979682 +552000 ekin = 3.17814056097155 | erot = 3.46973317231156 | epot = -12.2763456632213 | etot = -5.62847192993822 +553000 ekin = 3.16816249044583 | erot = 3.41187716295382 | epot = -12.208511583449 | etot = -5.62847193004933 +554000 ekin = 3.1529746405247 | erot = 3.35363386894367 | epot = -12.1350804395611 | etot = -5.62847193009276 +555000 ekin = 3.13218065537644 | erot = 3.2955493159329 | epot = -12.0562019013434 | etot = -5.6284719300341 +556000 ekin = 3.10581995737785 | erot = 3.23932890456271 | epot = -11.9736207917914 | etot = -5.62847192985081 +557000 ekin = 3.07457883891359 | erot = 3.18795403309369 | epot = -11.8910048015426 | etot = -5.62847192953529 +558000 ekin = 3.03998262646176 | erot = 3.14553707337718 | epot = -11.8139916289527 | etot = -5.62847192911379 +559000 ekin = 3.0045037897678 | erot = 3.11693712838727 | epot = -11.749912846741 | etot = -5.62847192858597 +560000 ekin = 2.97145203613503 | erot = 3.1075818198801 | epot = -11.7075057840427 | etot = -5.62847192802759 +561000 ekin = 2.94451934091812 | erot = 3.12267269755829 | epot = -11.6956639660457 | etot = -5.62847192756929 +562000 ekin = 2.92714140946132 | erot = 3.16633554924112 | epot = -11.7219488859557 | etot = -5.62847192725328 +563000 ekin = 2.92206147613056 | erot = 3.24077054355409 | epot = -11.7913039468894 | etot = -5.6284719272047 +564000 ekin = 2.93031627640334 | erot = 3.34563410956691 | epot = -11.9044223134757 | etot = -5.62847192750548 +565000 ekin = 2.95068712275629 | erot = 3.47751232963896 | epot = -12.0566713805547 | etot = -5.62847192815944 +566000 ekin = 2.97962685503355 | erot = 3.62985521357708 | epot = -12.2379539977413 | etot = -5.62847192913063 +567000 ekin = 3.0117159355677 | erot = 3.7932447734004 | epot = -12.433432639289 | etot = -5.62847193032094 +568000 ekin = 3.04054477428489 | erot = 3.95610049176935 | epot = -12.6251171976474 | etot = -5.62847193159311 +569000 ekin = 3.05981811060729 | erot = 4.10576505740202 | epot = -12.7940551007975 | etot = -5.62847193278818 +570000 ekin = 3.06446758280182 | erot = 4.2298722071793 | epot = -12.9228117237277 | etot = -5.62847193374654 +571000 ekin = 3.05159191024699 | erot = 4.31782950116782 | epot = -12.997893345746 | etot = -5.62847193433116 +572000 ekin = 3.02108996824198 | erot = 4.36217384053392 | epot = -13.0117357432293 | etot = -5.62847193445341 +573000 ekin = 2.97589592632213 | erot = 4.35953364459578 | epot = -12.9639015050098 | etot = -5.62847193409191 +574000 ekin = 2.92177260934326 | erot = 4.31098813660637 | epot = -12.8612326792533 | etot = -5.62847193330371 +575000 ekin = 2.86675845133009 | erot = 4.22206447616752 | epot = -12.7172948575409 | etot = -5.62847193004325 +576000 ekin = 2.82238695031475 | erot = 4.11002108712494 | epot = -12.560879966962 | etot = -5.62847192952236 +577000 ekin = 2.79586021275311 | erot = 3.98405314245172 | epot = -12.4083852842971 | etot = -5.62847192909222 +578000 ekin = 2.79062678636397 | erot = 3.84816173910418 | epot = -12.2672604543212 | etot = -5.62847192885309 +579000 ekin = 2.80727876752649 | erot = 3.70630768407174 | epot = -12.1420583804352 | etot = -5.62847192883696 +580000 ekin = 2.84308800272595 | erot = 3.56147502231061 | epot = -12.0330349543403 | etot = -5.62847192930378 +581000 ekin = 2.89275945157798 | erot = 3.41677708044794 | epot = -11.9380084614041 | etot = -5.62847192937814 +582000 ekin = 2.94948274088248 | erot = 3.27852635636522 | epot = -11.8564810266952 | etot = -5.62847192944751 +583000 ekin = 3.00600312771789 | erot = 3.15339507871819 | epot = -11.7878701358669 | etot = -5.62847192943084 +584000 ekin = 3.05615870295294 | erot = 3.04800743036932 | epot = -11.7326380626285 | etot = -5.62847192930623 +585000 ekin = 3.09596263902806 | erot = 2.96828908155645 | epot = -11.6927236496809 | etot = -5.62847192909636 +586000 ekin = 3.12407298195256 | erot = 2.91878541591358 | epot = -11.6713303266982 | etot = -5.62847192883209 +587000 ekin = 3.1417461421833 | erot = 2.90225430094311 | epot = -11.672472371669 | etot = -5.62847192854258 +588000 ekin = 3.15240031620553 | erot = 2.91960613642982 | epot = -11.7004783809018 | etot = -5.62847192826648 +589000 ekin = 3.16081808255434 | erot = 2.97006448172946 | epot = -11.7593544923294 | etot = -5.62847192804564 +590000 ekin = 3.17204827383965 | erot = 3.05134069925084 | epot = -11.8518609010118 | etot = -5.6284719279213 +591000 ekin = 3.19150299837461 | erot = 3.16015018729065 | epot = -11.9801251136635 | etot = -5.62847192799819 +592000 ekin = 3.22264872300333 | erot = 3.29204057512014 | epot = -12.1431612264465 | etot = -5.62847192832309 +593000 ekin = 3.26585695460439 | erot = 3.44092346933461 | epot = -12.3352523528035 | etot = -5.62847192886452 +594000 ekin = 3.31918005191763 | erot = 3.59965335596714 | epot = -12.5473053374549 | etot = -5.62847192957014 +595000 ekin = 3.37897127078336 | erot = 3.76045843937389 | epot = -12.7679016404524 | etot = -5.62847193029511 +596000 ekin = 3.4382406857396 | erot = 3.91359738321914 | epot = -12.980310001589 | etot = -5.62847193263027 +597000 ekin = 3.48744876793451 | erot = 4.0478243785771 | epot = -13.1637450797755 | etot = -5.62847193326394 +598000 ekin = 3.52187002165693 | erot = 4.15698580423063 | epot = -13.3073277595056 | etot = -5.62847193361804 +599000 ekin = 3.53831455068156 | erot = 4.23767846708786 | epot = -13.4044649514591 | etot = -5.6284719336897 +600000 ekin = 3.53510970426307 | erot = 4.28920847102939 | epot = -13.4527901088142 | etot = -5.62847193352171 +601000 ekin = 3.51191041814396 | erot = 4.31320178192835 | epot = -13.453584133256 | etot = -5.62847193318372 +602000 ekin = 3.46937521143132 | erot = 4.3129515273753 | epot = -13.410798671557 | etot = -5.6284719327504 +603000 ekin = 3.40882221238478 | erot = 4.29270411926118 | epot = -13.3299982639291 | etot = -5.62847193228318 +604000 ekin = 3.33194570979922 | erot = 4.2570524586158 | epot = -13.2174701002375 | etot = -5.62847193182252 +605000 ekin = 3.2406264378616 | erot = 4.21052248035532 | epot = -13.0796208496054 | etot = -5.62847193138844 +606000 ekin = 3.13683319325246 | erot = 4.15735875793748 | epot = -12.9226638821749 | etot = -5.62847193098499 +607000 ekin = 3.02259481110418 | erot = 4.1014670377034 | epot = -12.7525337794138 | etot = -5.62847193060621 +608000 ekin = 2.90001652262392 | erot = 4.04645475154674 | epot = -12.5749432044128 | etot = -5.62847193024212 +609000 ekin = 2.77131728811454 | erot = 3.99571460779313 | epot = -12.3955038257901 | etot = -5.62847192988241 +610000 ekin = 2.63886938894673 | erot = 3.95250622989986 | epot = -12.219847548367 | etot = -5.62847192952046 +611000 ekin = 2.50524882255296 | erot = 3.92003293777274 | epot = -12.0537536891925 | etot = -5.6284719288668 +612000 ekin = 2.37382087286659 | erot = 3.9021886985327 | epot = -11.9044814999374 | etot = -5.62847192853806 +613000 ekin = 2.24769613368194 | erot = 3.9018678874881 | epot = -11.7780359493991 | etot = -5.62847192822908 +614000 ekin = 2.12975142867636 | erot = 3.92103062113487 | epot = -11.6792539777934 | etot = -5.62847192798222 +615000 ekin = 2.02283676467958 | erot = 3.96080056826795 | epot = -11.61210926078 | etot = -5.62847192783249 +616000 ekin = 1.92967019046992 | erot = 4.02099162181975 | epot = -11.5791337401025 | etot = -5.62847192781281 +617000 ekin = 1.85273791860752 | erot = 4.09974474402214 | epot = -11.5809545905817 | etot = -5.62847192795206 +618000 ekin = 1.794202962929 | erot = 4.1932270362042 | epot = -11.615901927397 | etot = -5.62847192826377 +619000 ekin = 1.75583197424594 | erot = 4.29552606645212 | epot = -11.6798299694312 | etot = -5.62847192873316 +620000 ekin = 1.73895870093018 | erot = 4.39891672374147 | epot = -11.7663473539779 | etot = -5.62847192930629 +621000 ekin = 1.7444983470959 | erot = 4.49462250667638 | epot = -11.867592783664 | etot = -5.62847192989172 +622000 ekin = 1.7730087572002 | erot = 4.57403518097385 | epot = -11.9755158685574 | etot = -5.62847193038335 +623000 ekin = 1.82476626658183 | erot = 4.63011744405485 | epot = -12.0833556413331 | etot = -5.62847193069639 +624000 ekin = 1.89980556087252 | erot = 4.65854151408734 | epot = -12.1868190057596 | etot = -5.62847193079971 +625000 ekin = 1.99788930997527 | erot = 4.65817060180771 | epot = -12.284531842505 | etot = -5.62847193072199 +626000 ekin = 2.11841938996492 | erot = 4.63077870107517 | epot = -12.3776700215701 | etot = -5.62847193053003 +627000 ekin = 2.26034340487478 | erot = 4.58024268413209 | epot = -12.4690580193001 | etot = -5.62847193029324 +628000 ekin = 2.42211143968505 | erot = 4.51161612070374 | epot = -12.5621994904549 | etot = -5.62847193006612 +629000 ekin = 2.60047669397099 | erot = 4.43316974525301 | epot = -12.6621183686296 | etot = -5.62847192940563 +630000 ekin = 2.75035748976938 | erot = 4.3100390575377 | epot = -12.6888685130155 | etot = -5.62847196570841 +631000 ekin = 2.81471524115763 | erot = 4.11774535995794 | epot = -12.5609325368805 | etot = -5.62847193576491 +632000 ekin = 2.95867552203419 | erot = 4.07926707228417 | epot = -12.6664145271904 | etot = -5.628471932872 +633000 ekin = 3.21010693586428 | erot = 4.2058132684618 | epot = -13.0443921664052 | etot = -5.62847196207909 +634000 ekin = 3.41641131483616 | erot = 4.25928215940961 | epot = -13.3041654106185 | etot = -5.62847193637274 +635000 ekin = 3.57385274060691 | erot = 4.24018711613006 | epot = -13.44251179388 | etot = -5.62847193714308 +636000 ekin = 3.71894531180235 | erot = 4.21896102715994 | epot = -13.5663782769414 | etot = -5.62847193797916 +637000 ekin = 3.84555962838986 | erot = 4.1900953900669 | epot = -13.6641269571315 | etot = -5.62847193867471 +638000 ekin = 3.94874232718941 | erot = 4.14881281942018 | epot = -13.7260270856532 | etot = -5.62847193904357 +639000 ekin = 4.02564653200494 | erot = 4.09271382137468 | epot = -13.7468322923892 | etot = -5.62847193900963 +640000 ekin = 4.07582551370951 | erot = 4.02260436138313 | epot = -13.7269018137147 | etot = -5.62847193862206 +641000 ekin = 4.10019063770968 | erot = 3.9420341958717 | epot = -13.6706967720501 | etot = -5.62847193846869 +642000 ekin = 4.09923586001873 | erot = 3.85569636532128 | epot = -13.5834041632297 | etot = -5.62847193788973 +643000 ekin = 4.07616079987132 | erot = 3.76850329654985 | epot = -13.4731360337866 | etot = -5.62847193736548 +644000 ekin = 4.03483546313061 | erot = 3.68428538432172 | epot = -13.3475927844035 | etot = -5.62847193695118 +645000 ekin = 3.97939693540902 | erot = 3.60521279265152 | epot = -13.2130816646903 | etot = -5.62847193662975 +646000 ekin = 3.91424157399056 | erot = 3.53197746531507 | epot = -13.0746909756527 | etot = -5.62847193634712 +647000 ekin = 3.84412108358683 | erot = 3.46430751188328 | epot = -12.9369005316585 | etot = -5.62847193618836 +648000 ekin = 3.77442093453599 | erot = 3.40030625109366 | epot = -12.8031991215005 | etot = -5.62847193587081 +649000 ekin = 3.71064844405663 | erot = 3.33902116868532 | epot = -12.6781415482909 | etot = -5.62847193554899 +650000 ekin = 3.65777288964813 | erot = 3.28036981765667 | epot = -12.5666146425814 | etot = -5.62847193527658 +651000 ekin = 3.61962254754419 | erot = 3.22458240436025 | epot = -12.4726768870043 | etot = -5.6284719350999 +652000 ekin = 3.59838866982073 | erot = 3.17201593042627 | epot = -12.3988765352844 | etot = -5.62847193503738 +653000 ekin = 3.59447660059077 | erot = 3.12302902484626 | epot = -12.3459775605094 | etot = -5.62847193507238 +654000 ekin = 3.60674141919119 | erot = 3.07797678365128 | epot = -12.3131901380073 | etot = -5.62847193516482 +655000 ekin = 3.6329884130958 | erot = 3.03728497071295 | epot = -12.2987453190845 | etot = -5.62847193527574 +656000 ekin = 3.67052655524344 | erot = 3.00147990290593 | epot = -12.3004783935418 | etot = -5.62847193539242 +657000 ekin = 3.71734630696999 | erot = 2.97084073542309 | epot = -12.3166589777923 | etot = -5.6284719353992 +658000 ekin = 3.75778663136606 | erot = 2.94872940841724 | epot = -12.3349879985774 | etot = -5.62847195879406 +659000 ekin = 3.70128994133686 | erot = 2.99267200660902 | epot = -12.322433883679 | etot = -5.62847193573312 +660000 ekin = 3.77980484666389 | erot = 3.05081678588696 | epot = -12.459093596632 | etot = -5.62847196408119 +661000 ekin = 3.87674047113916 | erot = 3.02043722437581 | epot = -12.5256496408831 | etot = -5.62847194536809 +662000 ekin = 3.96189665293746 | erot = 2.9729451065493 | epot = -12.5633137057978 | etot = -5.62847194631105 +663000 ekin = 4.03233992104381 | erot = 2.90724728968081 | epot = -12.5680591570602 | etot = -5.62847194633553 +664000 ekin = 4.08703350769439 | erot = 2.82371074134662 | epot = -12.5392161948574 | etot = -5.62847194581638 +665000 ekin = 4.13016908264132 | erot = 2.72591755779726 | epot = -12.4845585854975 | etot = -5.62847194505895 +666000 ekin = 4.1648576368289 | erot = 2.62158318082323 | epot = -12.414912761733 | etot = -5.62847194408083 +667000 ekin = 4.19388444222523 | erot = 2.52048046577159 | epot = -12.3428368513194 | etot = -5.62847194332254 +668000 ekin = 4.21970111352808 | erot = 2.43117566558869 | epot = -12.2793487218878 | etot = -5.62847194277106 +669000 ekin = 4.24419480049408 | erot = 2.35970998773563 | epot = -12.2323767306416 | etot = -5.62847194241189 +670000 ekin = 4.26650932826211 | erot = 2.31009212997052 | epot = -12.2050734005156 | etot = -5.62847194228301 +671000 ekin = 4.28028750565683 | erot = 2.28394068968216 | epot = -12.1927001375696 | etot = -5.62847194223062 +672000 ekin = 4.28604953799413 | erot = 2.28087700961919 | epot = -12.195398489808 | etot = -5.62847194219469 +673000 ekin = 4.28538320965501 | erot = 2.29981058129386 | epot = -12.2136657330995 | etot = -5.62847194215067 +674000 ekin = 4.28032637869879 | erot = 2.33931520008498 | epot = -12.2481135208938 | etot = -5.62847194211004 +675000 ekin = 4.27310613126655 | erot = 2.39770546347679 | epot = -12.299283536864 | etot = -5.62847194212067 +676000 ekin = 4.26563141826313 | erot = 2.47283047868407 | epot = -12.3669338392281 | etot = -5.62847194228089 +677000 ekin = 4.25873601006311 | erot = 2.56159475148419 | epot = -12.4488027041865 | etot = -5.62847194263915 +678000 ekin = 4.25154383389769 | erot = 2.65951246674432 | epot = -12.5395282438879 | etot = -5.62847194324589 +679000 ekin = 4.24120573445568 | erot = 2.76057514762954 | epot = -12.630252826131 | etot = -5.62847194404578 +680000 ekin = 4.2232005116225 | erot = 2.85770689117101 | epot = -12.7093793476694 | etot = -5.62847194487586 +681000 ekin = 4.19242845434314 | erot = 2.94400272560173 | epot = -12.7649031254502 | etot = -5.62847194550537 +682000 ekin = 4.14477706321235 | erot = 3.01435956400889 | epot = -12.7876085729734 | etot = -5.62847194575211 +683000 ekin = 4.07850194563539 | erot = 3.06669689322157 | epot = -12.7736707844239 | etot = -5.62847194556698 +684000 ekin = 3.98766788563961 | erot = 3.0906277066639 | epot = -12.7067675426958 | etot = -5.62847195039226 +685000 ekin = 3.87609976013985 | erot = 3.07213118871214 | epot = -12.5767028925343 | etot = -5.62847194368236 +686000 ekin = 3.78865422776275 | erot = 3.05379982547376 | epot = -12.4709259955926 | etot = -5.62847194235608 +687000 ekin = 3.72885638105159 | erot = 3.05128310414022 | epot = -12.4086114324289 | etot = -5.62847194723706 +688000 ekin = 3.65488085441971 | erot = 3.04382149778312 | epot = -12.327174298549 | etot = -5.62847194634615 +689000 ekin = 3.57606770123459 | erot = 3.0383425251152 | epot = -12.2428821719897 | etot = -5.6284719456399 +690000 ekin = 3.51634425539962 | erot = 3.04775260801092 | epot = -12.1925688085377 | etot = -5.62847194512715 +691000 ekin = 3.47971445724813 | erot = 3.07622358482834 | epot = -12.1844099869499 | etot = -5.62847194487341 +692000 ekin = 3.46765181239654 | erot = 3.12642449720365 | epot = -12.2225482545402 | etot = -5.62847194494003 +693000 ekin = 3.47854301535925 | erot = 3.19918358101293 | epot = -12.3061985417131 | etot = -5.6284719453409 +694000 ekin = 3.50760869782508 | erot = 3.29340441047875 | epot = -12.4294850543218 | etot = -5.628471946018 +695000 ekin = 3.54747029144369 | erot = 3.40637947907432 | epot = -12.5823217173717 | etot = -5.62847194685366 +696000 ekin = 3.58927155144407 | erot = 3.53441505488866 | epot = -12.7521585540429 | etot = -5.62847194771015 +697000 ekin = 3.62399868501821 | erot = 3.67347767301132 | epot = -12.9259483064947 | etot = -5.6284719484652 +698000 ekin = 3.64429609735003 | erot = 3.81929275596897 | epot = -13.0920608024297 | etot = -5.62847194911072 +699000 ekin = 3.64411727630314 | erot = 3.96826912294918 | epot = -13.2408583487786 | etot = -5.62847194952627 +700000 ekin = 3.61972386457296 | erot = 4.11779628925705 | epot = -13.3659921035235 | etot = -5.62847194969347 +701000 ekin = 3.57045543113338 | erot = 4.26605645138673 | epot = -13.4649838322621 | etot = -5.62847194974201 +702000 ekin = 3.49917622932028 | erot = 4.41037029517899 | epot = -13.5380184741164 | etot = -5.62847194961714 +703000 ekin = 3.4107997813188 | erot = 4.54773448502706 | epot = -13.587006215731 | etot = -5.62847194938518 +704000 ekin = 3.31149657235527 | erot = 4.67560464114877 | epot = -13.6155731625935 | etot = -5.62847194908948 +705000 ekin = 3.20807903028367 | erot = 4.79162132914824 | epot = -13.6281723082198 | etot = -5.62847194878786 +706000 ekin = 3.10702043878188 | erot = 4.89365607530917 | epot = -13.6291484626414 | etot = -5.62847194855037 +707000 ekin = 3.01353531392337 | erot = 4.97967086444126 | epot = -13.6216781268107 | etot = -5.62847194844611 +708000 ekin = 2.93091332927947 | erot = 5.04739802083869 | epot = -13.6067832986402 | etot = -5.62847194852201 +709000 ekin = 2.86026033856888 | erot = 5.09399325420687 | epot = -13.5827255415552 | etot = -5.62847194877949 +710000 ekin = 2.80069789519474 | erot = 5.11589857322537 | epot = -13.5450684175845 | etot = -5.62847194916438 +711000 ekin = 2.74994326387124 | erot = 5.10911210259413 | epot = -13.4875273160395 | etot = -5.62847194957416 +712000 ekin = 2.70509857008142 | erot = 5.06990681786419 | epot = -13.40347733783 | etot = -5.62847194988441 +713000 ekin = 2.66343594225847 | erot = 4.99582282624686 | epot = -13.2877307184944 | etot = -5.62847194998911 +714000 ekin = 2.62297982853256 | erot = 4.88658411870471 | epot = -13.1380358970756 | etot = -5.6284719498383 +715000 ekin = 2.58275404748242 | erot = 4.7445665056767 | epot = -12.9557925026135 | etot = -5.62847194945441 +716000 ekin = 2.54267933970092 | erot = 4.57461726525615 | epot = -12.7457685538738 | etot = -5.62847194891675 +717000 ekin = 2.50334692008347 | erot = 4.38348005515169 | epot = -12.5152989232394 | etot = -5.62847194800429 +718000 ekin = 2.46867182041133 | erot = 4.18280619357873 | epot = -12.2799499617377 | etot = -5.62847194774766 +719000 ekin = 2.44027484653412 | erot = 3.97913844337086 | epot = -12.0478852374019 | etot = -5.62847194749693 +720000 ekin = 2.41790751021186 | erot = 3.77617089355823 | epot = -11.8225503510262 | etot = -5.62847194725612 +721000 ekin = 2.40130900312515 | erot = 3.57751641421023 | epot = -11.6072973643638 | etot = -5.62847194702837 +722000 ekin = 2.39001969431688 | erot = 3.38620933386067 | epot = -11.4047009751991 | etot = -5.62847194702158 +723000 ekin = 2.3828880820675 | erot = 3.20447847638599 | epot = -11.2158385051777 | etot = -5.62847194672426 +724000 ekin = 2.38038137246863 | erot = 3.03585463118768 | epot = -11.0447079501099 | etot = -5.62847194645357 +725000 ekin = 2.38334904373452 | erot = 2.88343528895326 | epot = -10.8952562789009 | etot = -5.62847194621316 +726000 ekin = 2.39277988807573 | erot = 2.74974572538476 | epot = -10.770997559469 | etot = -5.6284719460085 +727000 ekin = 2.40968215732026 | erot = 2.63676770309079 | epot = -10.6749218062566 | etot = -5.62847194584551 +728000 ekin = 2.42515137975779 | erot = 2.5441214789684 | epot = -10.5977448180843 | etot = -5.62847195935808 +729000 ekin = 2.40297855327853 | erot = 2.51475999964849 | epot = -10.5462104923613 | etot = -5.62847193943428 +730000 ekin = 2.46310039280251 | erot = 2.5408883826994 | epot = -10.6324607144842 | etot = -5.62847193898228 +731000 ekin = 2.53308642092932 | erot = 2.54954386945172 | epot = -10.7111022294541 | etot = -5.6284719390731 +732000 ekin = 2.61398262091984 | erot = 2.5802487460378 | epot = -10.8227033062391 | etot = -5.62847193928148 +733000 ekin = 2.70404858447065 | erot = 2.63167940199874 | epot = -10.9641999261199 | etot = -5.62847193965049 +734000 ekin = 2.8005195006875 | erot = 2.70132929844069 | epot = -11.1303207393551 | etot = -5.62847194022687 +735000 ekin = 2.89941283719614 | erot = 2.78510796766437 | epot = -11.3129927459004 | etot = -5.62847194103986 +736000 ekin = 2.99560133060157 | erot = 2.87741009018683 | epot = -11.5014833618896 | etot = -5.62847194110119 +737000 ekin = 3.08481605483121 | erot = 2.97524489361586 | epot = -11.6885328904346 | etot = -5.62847194198753 +738000 ekin = 3.16217862814305 | erot = 3.07317374869036 | epot = -11.8638243196388 | etot = -5.6284719428054 +739000 ekin = 3.2233603721011 | erot = 3.16493875118342 | epot = -12.0167710666374 | etot = -5.62847194335292 +740000 ekin = 3.26585131612077 | erot = 3.24522139621343 | epot = -12.1395446567704 | etot = -5.62847194443622 +741000 ekin = 3.2837538249289 | erot = 3.29991441167503 | epot = -12.2121401810381 | etot = -5.62847194443414 +742000 ekin = 3.27631313133045 | erot = 3.32408611683988 | epot = -12.2288711921161 | etot = -5.6284719439458 +743000 ekin = 3.24737724786071 | erot = 3.32046927244631 | epot = -12.1963184635118 | etot = -5.62847194320475 +744000 ekin = 3.20210603594743 | erot = 3.2940155115945 | epot = -12.124593489965 | etot = -5.62847194242307 +745000 ekin = 3.14567705878359 | erot = 3.250335669825 | epot = -12.0244846703266 | etot = -5.62847194171797 +746000 ekin = 3.08279906261887 | erot = 3.19521988668621 | epot = -11.9064908901754 | etot = -5.62847194087029 +747000 ekin = 3.01768881724062 | erot = 3.13473855296553 | epot = -11.7808993105941 | etot = -5.62847194038797 +748000 ekin = 2.95302867416643 | erot = 3.07321432130338 | epot = -11.6547149354205 | etot = -5.62847193995069 +749000 ekin = 2.89104396118233 | erot = 3.01469856686716 | epot = -11.5342144675854 | etot = -5.62847193953596 +750000 ekin = 2.83379417403106 | erot = 2.96315742639844 | epot = -11.4254235395683 | etot = -5.62847193913884 +751000 ekin = 2.78329891254728 | erot = 2.92241777441717 | epot = -11.3341886257327 | etot = -5.62847193876824 +752000 ekin = 2.74156846290812 | erot = 2.89600799311955 | epot = -11.2660483944698 | etot = -5.6284719384421 +753000 ekin = 2.71056677603929 | erot = 2.88693753444364 | epot = -11.2259762486671 | etot = -5.62847193818419 +754000 ekin = 2.6921250262768 | erot = 2.89743125950373 | epot = -11.2180282238068 | etot = -5.62847193802625 +755000 ekin = 2.68776538332655 | erot = 2.92849871092333 | epot = -11.2447360323289 | etot = -5.62847193807897 +756000 ekin = 2.6984574300686 | erot = 2.97938409365199 | epot = -11.3063134619601 | etot = -5.62847193823949 +757000 ekin = 2.72458496390267 | erot = 3.04788425625457 | epot = -11.4009411587989 | etot = -5.62847193864169 +758000 ekin = 2.76540921261669 | erot = 3.12962823280928 | epot = -11.5235093847483 | etot = -5.6284719393223 +759000 ekin = 2.8186834204767 | erot = 3.21794575388076 | epot = -11.665101114623 | etot = -5.62847194026549 +760000 ekin = 2.88053746467355 | erot = 3.30429272387349 | epot = -11.8133021298986 | etot = -5.62847194135151 +761000 ekin = 2.94600007668104 | erot = 3.37947250531428 | epot = -11.9539445243258 | etot = -5.6284719423305 +762000 ekin = 3.01037281085116 | erot = 3.4356870034939 | epot = -12.0745317572401 | etot = -5.62847194289507 +763000 ekin = 3.07103775543011 | erot = 3.46881600045824 | epot = -12.1683256987372 | etot = -5.62847194284888 +764000 ekin = 3.12866395094601 | erot = 3.47975039663874 | epot = -12.2368862898265 | etot = -5.62847194224175 +765000 ekin = 3.186964331534 | erot = 3.47390232126689 | epot = -12.289338594139 | etot = -5.62847194133806 +766000 ekin = 3.25112146488291 | erot = 3.45917589039751 | epot = -12.3387692957354 | etot = -5.62847194045498 +767000 ekin = 3.32577328245099 | erot = 3.44357055988634 | epot = -12.3978157821634 | etot = -5.62847193982605 +768000 ekin = 3.41341833425398 | erot = 3.43342634914627 | epot = -12.4753166229595 | etot = -5.6284719395593 +769000 ekin = 3.51361597991924 | erot = 3.43258837675694 | epot = -12.5746762963404 | etot = -5.62847193966423 +770000 ekin = 3.62296220648689 | erot = 3.44225950910434 | epot = -12.6936936556792 | etot = -5.62847194008801 +771000 ekin = 3.67754210046274 | erot = 3.42051682780157 | epot = -12.7265308960792 | etot = -5.62847196781485 +772000 ekin = 3.59351734265618 | erot = 3.35849685511311 | epot = -12.5804861313175 | etot = -5.62847193354824 +773000 ekin = 3.58504863491028 | erot = 3.48413941777935 | epot = -12.6976599859675 | etot = -5.62847193327789 +774000 ekin = 3.69556246628016 | erot = 3.75600381412234 | epot = -13.0800382492094 | etot = -5.62847196880686 +775000 ekin = 3.75799647008904 | erot = 3.87395641041514 | epot = -13.2604248530579 | etot = -5.62847197255368 +776000 ekin = 3.76514931022827 | erot = 3.89275295650614 | epot = -13.2863742394607 | etot = -5.62847197272632 +777000 ekin = 3.74852837945355 | erot = 3.88975944446788 | epot = -13.2667597962775 | etot = -5.62847197235611 +778000 ekin = 3.71300754026299 | erot = 3.86527182247719 | epot = -13.2067513343813 | etot = -5.62847197164114 +779000 ekin = 3.66665793078762 | erot = 3.82295167621109 | epot = -13.118081577538 | etot = -5.62847197053928 +780000 ekin = 3.61972773146591 | erot = 3.76957330567891 | epot = -13.0177730064403 | etot = -5.62847196929548 +781000 ekin = 3.58276242526532 | erot = 3.7136827975555 | epot = -12.9249171910297 | etot = -5.62847196820893 +782000 ekin = 3.56434384288602 | erot = 3.66344621693003 | epot = -12.8562620273358 | etot = -5.62847196751975 +783000 ekin = 3.56907083378379 | erot = 3.62459601435148 | epot = -12.8221388155981 | etot = -5.62847196746287 +784000 ekin = 3.59655578173696 | erot = 3.59908724318581 | epot = -12.8241149927414 | etot = -5.62847196781863 +785000 ekin = 3.64263842874967 | erot = 3.58559579725084 | epot = -12.8567061945 | etot = -5.62847196849948 +786000 ekin = 3.7006136355618 | erot = 3.58032714330354 | epot = -12.9094127481587 | etot = -5.62847196929335 +787000 ekin = 3.76290289512677 | erot = 3.57827846521126 | epot = -12.9696533303932 | etot = -5.62847197005519 +788000 ekin = 3.82230691222562 | erot = 3.57432079358343 | epot = -13.0250996764915 | etot = -5.62847197068247 +789000 ekin = 3.87288355975678 | erot = 3.56402750531758 | epot = -13.0653830361885 | etot = -5.62847197111416 +790000 ekin = 3.91054381082331 | erot = 3.54422213347088 | epot = -13.08323791557 | etot = -5.62847197127583 +791000 ekin = 3.93344679953294 | erot = 3.51333982572675 | epot = -13.0752585964514 | etot = -5.62847197119174 +792000 ekin = 3.94193166944081 | erot = 3.47142235471328 | epot = -13.0418259950669 | etot = -5.62847197091279 +793000 ekin = 3.93805337425617 | erot = 3.41982689840428 | epot = -12.986352243173 | etot = -5.62847197051252 +794000 ekin = 3.92496167461381 | erot = 3.36081973476922 | epot = -12.9142533794446 | etot = -5.62847197006157 +795000 ekin = 3.90631843157168 | erot = 3.29713731835807 | epot = -12.8319277195454 | etot = -5.62847196961569 +796000 ekin = 3.88587920046634 | erot = 3.23158100816642 | epot = -12.7459321778441 | etot = -5.62847196921137 +797000 ekin = 3.86724402776889 | erot = 3.16668037667399 | epot = -12.6623963733129 | etot = -5.62847196886996 +798000 ekin = 3.85371944406203 | erot = 3.10446220751623 | epot = -12.5866536201763 | etot = -5.62847196859802 +799000 ekin = 3.84821326076136 | erot = 3.04637406906617 | epot = -12.5230592982213 | etot = -5.62847196839378 +800000 ekin = 3.85308746065549 | erot = 2.99338091171213 | epot = -12.4749403406177 | etot = -5.62847196825011 +801000 ekin = 3.86994742065734 | erot = 2.94620265107237 | epot = -12.4446220398909 | etot = -5.62847196816119 +802000 ekin = 3.8993874350338 | erot = 2.90559564270117 | epot = -12.4334550458614 | etot = -5.62847196812642 +803000 ekin = 3.9407745193352 | erot = 2.87255363216513 | epot = -12.4418001196493 | etot = -5.62847196814892 +804000 ekin = 3.99217445498752 | erot = 2.84833794209498 | epot = -12.4689843653142 | etot = -5.62847196823168 +805000 ekin = 4.05048828988904 | erot = 2.83432176511747 | epot = -12.5132820233799 | etot = -5.6284719683734 +806000 ekin = 4.11178329721603 | erot = 2.83170980398372 | epot = -12.5719650697689 | etot = -5.62847196856918 +807000 ekin = 4.17172086370491 | erot = 2.8412231850695 | epot = -12.6414160175871 | etot = -5.6284719688127 +808000 ekin = 4.22595471204195 | erot = 2.86283161337761 | epot = -12.7172582945189 | etot = -5.62847196909934 +809000 ekin = 4.27041103453903 | erot = 2.89559061471501 | epot = -12.7944736186782 | etot = -5.62847196942413 +810000 ekin = 4.30143579156689 | erot = 2.93761851750008 | epot = -12.8675262788428 | etot = -5.62847196977579 +811000 ekin = 4.31585912492563 | erot = 2.98622782467629 | epot = -12.9305589197353 | etot = -5.62847197013339 +812000 ekin = 4.31104963135019 | erot = 3.03819974824636 | epot = -12.9777213500609 | etot = -5.62847197046432 +813000 ekin = 4.28501152855523 | erot = 3.09015837165568 | epot = -13.0036418709409 | etot = -5.62847197072996 +814000 ekin = 4.23653530246598 | erot = 3.13897206813755 | epot = -13.0039793414967 | etot = -5.62847197089316 +815000 ekin = 4.1653704274989 | erot = 3.1820977391918 | epot = -12.975940137619 | etot = -5.62847197092834 +816000 ekin = 4.07236517441846 | erot = 3.21779646481347 | epot = -12.9186336100596 | etot = -5.62847197082768 +817000 ekin = 3.95951977389787 | erot = 3.24518380320904 | epot = -12.8331755477101 | etot = -5.62847197060317 +818000 ekin = 3.82991762626086 | erot = 3.26412066918763 | epot = -12.7225102657349 | etot = -5.62847197028639 +819000 ekin = 3.68753356638624 | erot = 3.27498902938163 | epot = -12.5909945656778 | etot = -5.62847196990993 +820000 ekin = 3.53699106705929 | erot = 3.278421491097 | epot = -12.4438845276731 | etot = -5.62847196951684 +821000 ekin = 3.38323613774945 | erot = 3.27505502174732 | epot = -12.2867631286362 | etot = -5.62847196913939 +822000 ekin = 3.23123737359429 | erot = 3.26537695353517 | epot = -12.1250862959258 | etot = -5.62847196879639 +823000 ekin = 3.08574116214281 | erot = 3.24970236656038 | epot = -11.9639154971954 | etot = -5.62847196849219 +824000 ekin = 2.95109919800351 | erot = 3.22828590251511 | epot = -11.8078570687366 | etot = -5.62847196821798 +825000 ekin = 2.83117167264324 | erot = 3.20152981054634 | epot = -11.6611734511487 | etot = -5.62847196795915 +826000 ekin = 2.72929448921519 | erot = 3.1702123297884 | epot = -11.5279787867064 | etot = -5.62847196770285 +827000 ekin = 2.64828540315214 | erot = 3.13564460890332 | epot = -11.4124019795009 | etot = -5.62847196744548 +828000 ekin = 2.59045268733176 | erot = 3.09968027809008 | epot = -11.3186049326203 | etot = -5.62847196719851 +829000 ekin = 2.55756748975069 | erot = 3.064548919671 | epot = -11.2505883764086 | etot = -5.62847196698692 +830000 ekin = 2.5507738837779 | erot = 3.0325460478396 | epot = -11.2117918984618 | etot = -5.62847196684431 +831000 ekin = 2.57043726041525 | erot = 3.0056609736767 | epot = -11.2045702008956 | etot = -5.62847196680369 +832000 ekin = 2.61596871091072 | erot = 2.98524787843516 | epot = -11.229688556233 | etot = -5.62847196688709 +833000 ekin = 2.68568117819201 | erot = 2.97182255580954 | epot = -11.2859757011011 | etot = -5.62847196709954 +834000 ekin = 2.77673678093812 | erot = 2.96502424213231 | epot = -11.3702329904984 | etot = -5.62847196742795 +835000 ekin = 2.88522064281158 | erot = 2.96372965093723 | epot = -11.4774222615931 | etot = -5.62847196784434 +836000 ekin = 3.00633984574425 | erot = 2.96626860441722 | epot = -11.6010804184754 | etot = -5.62847196831393 +837000 ekin = 3.13471078913859 | erot = 2.9706713315979 | epot = -11.7338540895385 | etot = -5.62847196880199 +838000 ekin = 3.26467977025951 | erot = 2.97489019003885 | epot = -11.8680419295789 | etot = -5.62847196928059 +839000 ekin = 3.39062362162418 | erot = 2.97696578811114 | epot = -11.9960613794644 | etot = -5.6284719697291 +840000 ekin = 3.507196142199 | erot = 2.9751377339346 | epot = -12.1108058462673 | etot = -5.62847197013369 +841000 ekin = 3.60951430435165 | erot = 2.96792302581209 | epot = -12.2059093006459 | etot = -5.62847197048216 +842000 ekin = 3.69330308374611 | erot = 2.95419217422804 | epot = -12.2759672287361 | etot = -5.62847197076192 +843000 ekin = 3.75502928065118 | erot = 2.93326272933157 | epot = -12.3167639809386 | etot = -5.62847197095582 +844000 ekin = 3.79205095756263 | erot = 2.90501003243346 | epot = -12.3255329610403 | etot = -5.62847197104421 +845000 ekin = 3.80278826982853 | erot = 2.86997708289261 | epot = -12.3012373237297 | etot = -5.62847197100856 +846000 ekin = 3.78689078364321 | erot = 2.82944607125015 | epot = -12.2448088257316 | etot = -5.62847197083821 +847000 ekin = 3.74534923751239 | erot = 2.78543387884246 | epot = -12.1592550868916 | etot = -5.62847197053678 +848000 ekin = 3.68048960903234 | erot = 2.74058491117485 | epot = -12.0495464903338 | etot = -5.62847197012659 +849000 ekin = 3.59580402265742 | erot = 2.69795473368827 | epot = -11.9222307259957 | etot = -5.62847196964997 +850000 ekin = 3.49561210996146 | erot = 2.66069826193653 | epot = -11.7847823410584 | etot = -5.62847196916039 +851000 ekin = 3.38460421150981 | erot = 2.63169878891611 | epot = -11.6447749691419 | etot = -5.62847196871596 +852000 ekin = 3.26735834603567 | erot = 2.61319105387691 | epot = -11.5090213682777 | etot = -5.62847196836509 +853000 ekin = 3.14792970800198 | erot = 2.60644045876884 | epot = -11.3828421349078 | etot = -5.62847196813696 +854000 ekin = 3.02961721456353 | erot = 2.61155167638246 | epot = -11.2696408589775 | etot = -5.6284719680315 +855000 ekin = 2.91497870609257 | erot = 2.62749311839419 | epot = -11.1709437925141 | etot = -5.62847196802735 +856000 ekin = 2.80592683607162 | erot = 2.6522972346767 | epot = -11.0866960388335 | etot = -5.62847196808521 +857000 ekin = 2.70394323070065 | erot = 2.68342637086871 | epot = -11.015841569732 | etot = -5.62847196816267 +858000 ekin = 2.61028084980153 | erot = 2.71820874419168 | epot = -10.9569615622196 | etot = -5.62847196822636 +859000 ekin = 2.52608469641724 | erot = 2.75423459839653 | epot = -10.9087912630729 | etot = -5.62847196825908 +860000 ekin = 2.45241725290201 | erot = 2.78962480101476 | epot = -10.8705140221748 | etot = -5.62847196825805 +861000 ekin = 2.39021948273227 | erot = 2.82313150330722 | epot = -10.8418229542727 | etot = -5.62847196823325 +862000 ekin = 2.34025129495987 | erot = 2.85407946376761 | epot = -10.822802726928 | etot = -5.62847196820057 +863000 ekin = 2.30304188781159 | erot = 2.88219277634858 | epot = -10.813706632338 | etot = -5.62847196817783 +864000 ekin = 2.27886006013276 | erot = 2.90737073876856 | epot = -10.8147027670818 | etot = -5.62847196818052 +865000 ekin = 2.26770197180472 | erot = 2.92947677479193 | epot = -10.8256507148148 | etot = -5.6284719682181 +866000 ekin = 2.26929189230923 | erot = 2.94819404249625 | epot = -10.8459579030977 | etot = -5.62847196829218 +867000 ekin = 2.28309242155635 | erot = 2.96298089314197 | epot = -10.874545283095 | etot = -5.62847196839671 +868000 ekin = 2.30832281636741 | erot = 2.97313399096203 | epot = -10.9099287758479 | etot = -5.62847196851846 +869000 ekin = 2.34398135087991 | erot = 2.97793980529636 | epot = -10.9503931248177 | etot = -5.62847196864144 +870000 ekin = 2.38886744672429 | erot = 2.97686809808026 | epot = -10.9942075135562 | etot = -5.6284719687517 +871000 ekin = 2.44159861708973 | erot = 2.96974175406055 | epot = -11.0398123399925 | etot = -5.6284719688422 +872000 ekin = 2.50061961498804 | erot = 2.95681803673566 | epot = -11.0859096206388 | etot = -5.62847196891511 +873000 ekin = 2.56420808027826 | erot = 2.93874614039664 | epot = -11.1314261896553 | etot = -5.6284719689804 +874000 ekin = 2.63049126909912 | erot = 2.91641905763502 | epot = -11.1753822957821 | etot = -5.628471969048 +875000 ekin = 2.69749664332261 | erot = 2.89079068993249 | epot = -11.2167593023751 | etot = -5.62847196912 +876000 ekin = 2.76325740762409 | erot = 2.8627513855634 | epot = -11.2544807623728 | etot = -5.62847196918535 +877000 ekin = 2.82597856953319 | erot = 2.83312911622589 | epot = -11.2875796549786 | etot = -5.62847196921951 +878000 ekin = 2.88426505921199 | erot = 2.80282960041362 | epot = -11.3155666287694 | etot = -5.6284719691438 +879000 ekin = 2.93899285381861 | erot = 2.77402557710308 | epot = -11.3414903998404 | etot = -5.62847196891873 +880000 ekin = 2.99074429370243 | erot = 2.74904466361883 | epot = -11.3682609262703 | etot = -5.62847196894903 +881000 ekin = 3.03734868856232 | erot = 2.72816458055542 | epot = -11.3939852379052 | etot = -5.62847196878747 +882000 ekin = 3.07935286205246 | erot = 2.71303253487346 | epot = -11.4208573655467 | etot = -5.62847196862081 +883000 ekin = 3.11756796960435 | erot = 2.70517731821704 | epot = -11.4512172563087 | etot = -5.62847196848731 +884000 ekin = 3.15280252723544 | erot = 2.70569769586684 | epot = -11.4869721915149 | etot = -5.62847196841262 +885000 ekin = 3.18571613079919 | erot = 2.71504911526553 | epot = -11.5292372144745 | etot = -5.62847196840978 +886000 ekin = 3.21676773261692 | erot = 2.73290580046188 | epot = -11.5781455015627 | etot = -5.62847196848389 +887000 ekin = 3.24623562297705 | erot = 2.75806669085735 | epot = -11.6327742824729 | etot = -5.62847196863852 +888000 ekin = 3.27425941885426 | erot = 2.78837179655079 | epot = -11.6911031842822 | etot = -5.62847196887713 +889000 ekin = 3.30086478759873 | erot = 2.82064068474087 | epot = -11.7499774415375 | etot = -5.62847196919789 +890000 ekin = 3.32596924743585 | erot = 2.8507143995424 | epot = -11.8051556165578 | etot = -5.62847196957959 +891000 ekin = 3.34941253111799 | erot = 2.87373382361226 | epot = -11.8516183246993 | etot = -5.62847196996901 +892000 ekin = 3.37107523435862 | erot = 2.88476437051389 | epot = -11.8843115751514 | etot = -5.62847197027888 +893000 ekin = 3.39111184980405 | erot = 2.87974242678446 | epot = -11.8993262469996 | etot = -5.62847197041106 +894000 ekin = 3.41023212792719 | erot = 2.85650829451306 | epot = -11.8952123927364 | etot = -5.62847197029618 +895000 ekin = 3.42987730742305 | erot = 2.81553499445148 | epot = -11.873884271807 | etot = -5.62847196993249 +896000 ekin = 3.45214148845859 | erot = 2.76001213101189 | epot = -11.8406255888621 | etot = -5.62847196939163 +897000 ekin = 3.47941735479851 | erot = 2.69521466352953 | epot = -11.8031039871185 | etot = -5.62847196879047 +898000 ekin = 3.51352961892427 | erot = 2.62737086711433 | epot = -11.7693724674547 | etot = -5.6284719814161 +899000 ekin = 3.48893911158129 | erot = 2.56291214052526 | epot = -11.6803232215692 | etot = -5.6284719694627 +900000 ekin = 3.45535689137436 | erot = 2.55015985198085 | epot = -11.6339887057135 | etot = -5.62847196235833 +901000 ekin = 3.50186288051208 | erot = 2.58894159273042 | epot = -11.719276449028 | etot = -5.62847197578548 +902000 ekin = 3.56610213509042 | erot = 2.58196928558468 | epot = -11.7765433932355 | etot = -5.62847197256043 +903000 ekin = 3.62814875790769 | erot = 2.56232070257317 | epot = -11.8189414334154 | etot = -5.6284719729345 +904000 ekin = 3.69112394769311 | erot = 2.5524763832157 | epot = -11.8720723043302 | etot = -5.62847197342134 +905000 ekin = 3.75091280592953 | erot = 2.54985569583922 | epot = -11.9292404756987 | etot = -5.62847197392995 +906000 ekin = 3.8032250689438 | erot = 2.55191272324046 | epot = -11.9836097665412 | etot = -5.6284719743569 +907000 ekin = 3.84434229250825 | erot = 2.5568336035953 | epot = -12.0296478707192 | etot = -5.62847197461568 +908000 ekin = 3.871900647008 | erot = 2.56394104594644 | epot = -12.0643136676191 | etot = -5.62847197466464 +909000 ekin = 3.88547927918536 | erot = 2.57365300982679 | epot = -12.0876042635317 | etot = -5.62847197451959 +910000 ekin = 3.88680451544102 | erot = 2.58702435551622 | epot = -12.1023008452009 | etot = -5.62847197424369 +911000 ekin = 3.87951720898021 | erot = 2.60508796128714 | epot = -12.1130771441854 | etot = -5.62847197391802 +912000 ekin = 3.86859234278359 | erot = 2.62827701186852 | epot = -12.1253413282694 | etot = -5.62847197361728 +913000 ekin = 3.85955913829983 | erot = 2.65612234750808 | epot = -12.1441534592065 | etot = -5.62847197339855 +914000 ekin = 3.85765974744707 | erot = 2.68725904601637 | epot = -12.1733907661574 | etot = -5.62847197269395 +915000 ekin = 3.86988559284798 | erot = 2.72155495759146 | epot = -12.2199125233092 | etot = -5.62847197286973 +916000 ekin = 3.89721211304123 | erot = 2.75899199516187 | epot = -12.2846760814788 | etot = -5.62847197327566 +917000 ekin = 3.93597306343169 | erot = 2.79756616380009 | epot = -12.3620112009473 | etot = -5.6284719737155 +918000 ekin = 3.98211349531499 | erot = 2.83523643636804 | epot = -12.445821905844 | etot = -5.62847197416096 +919000 ekin = 4.03109884083907 | erot = 2.86939982935091 | epot = -12.5289706457807 | etot = -5.62847197559067 +920000 ekin = 4.07575006581286 | erot = 2.89203459117052 | epot = -12.5962566328921 | etot = -5.62847197590877 +921000 ekin = 4.11121319883197 | erot = 2.89963705809888 | epot = -12.6393222335791 | etot = -5.62847197664822 +922000 ekin = 4.12946328833856 | erot = 2.89101491350044 | epot = -12.6489501787586 | etot = -5.62847197691959 +923000 ekin = 4.12574551357268 | erot = 2.86656720131328 | epot = -12.6207846917908 | etot = -5.62847197690484 +924000 ekin = 4.0980625546228 | erot = 2.82817437101463 | epot = -12.5547089022792 | etot = -5.6284719766418 +925000 ekin = 4.04683812875273 | erot = 2.77889166219992 | epot = -12.4542017671822 | etot = -5.62847197622952 +926000 ekin = 3.97415980690535 | erot = 2.7224048573368 | epot = -12.3250366400166 | etot = -5.6284719757744 +927000 ekin = 3.88290109511714 | erot = 2.66247239688044 | epot = -12.1738454673358 | etot = -5.6284719753382 +928000 ekin = 3.77619172574108 | erot = 2.60258197423891 | epot = -12.0072456748983 | etot = -5.6284719749183 +929000 ekin = 3.65741733987843 | erot = 2.54590496492842 | epot = -11.831794279277 | etot = -5.62847197447012 +930000 ekin = 3.53056331472612 | erot = 2.49545263670913 | epot = -11.6544879253869 | etot = -5.62847197395165 +931000 ekin = 3.40054526036444 | erot = 2.454292850849 | epot = -11.4833100842546 | etot = -5.62847197304114 +932000 ekin = 3.27351307450537 | erot = 2.42812143066844 | epot = -11.3301064778166 | etot = -5.62847197264279 +933000 ekin = 3.15479412953591 | erot = 2.4201742894763 | epot = -11.2034403912531 | etot = -5.62847197224091 +934000 ekin = 3.04934557327881 | erot = 2.43124949935863 | epot = -11.109067044526 | etot = -5.62847197188859 +935000 ekin = 2.96178382809207 | erot = 2.46165171666485 | epot = -11.0519075163873 | etot = -5.62847197163034 +936000 ekin = 2.89581269428724 | erot = 2.51113391229723 | epot = -11.0354185780765 | etot = -5.62847197149205 +937000 ekin = 2.8538587951087 | erot = 2.57889786005817 | epot = -11.0612286266452 | etot = -5.62847197147829 +938000 ekin = 2.8369434295325 | erot = 2.66364816059609 | epot = -11.1290635617065 | etot = -5.62847197157791 +939000 ekin = 2.84476696161334 | erot = 2.76369076510542 | epot = -11.2369296984843 | etot = -5.62847197176559 +940000 ekin = 2.87595320373246 | erot = 2.87707537624185 | epot = -11.3815005519813 | etot = -5.62847197200697 +941000 ekin = 2.92838858032047 | erot = 3.00178159446771 | epot = -11.5586421470521 | etot = -5.62847197226393 +942000 ekin = 2.99958691358805 | erot = 3.13593595199803 | epot = -11.7639948380871 | etot = -5.62847197250098 +943000 ekin = 3.08701485959176 | erot = 3.27802583767079 | epot = -11.9935126699548 | etot = -5.62847197269224 +944000 ekin = 3.18658687084634 | erot = 3.42629435473283 | epot = -12.2413531994801 | etot = -5.62847197390095 +945000 ekin = 3.29120912050651 | erot = 3.577012531924 | epot = -12.4966936268516 | etot = -5.62847197442111 +946000 ekin = 3.39621217340276 | erot = 3.7263738917811 | epot = -12.7510580401981 | etot = -5.62847197501423 +947000 ekin = 3.4968730305855 | erot = 3.86977321011431 | epot = -12.9951182164045 | etot = -5.62847197570464 +948000 ekin = 3.58827211219312 | erot = 4.00151346801785 | epot = -13.2182575567051 | etot = -5.6284719764941 +949000 ekin = 3.66536645482548 | erot = 4.11475106105357 | epot = -13.4085894932251 | etot = -5.62847197734605 +950000 ekin = 3.72323942018895 | erot = 4.20180191824226 | epot = -13.5535133166105 | etot = -5.62847197817932 +951000 ekin = 3.75754185711642 | erot = 4.25489778340543 | epot = -13.6409116193944 | etot = -5.62847197887252 +952000 ekin = 3.76507381720016 | erot = 4.26734583732727 | epot = -13.6608916338152 | etot = -5.62847197928779 +953000 ekin = 3.74438822450871 | erot = 4.23487585620145 | epot = -13.6077360600182 | etot = -5.62847197930807 +954000 ekin = 3.6962524303913 | erot = 4.15681815512645 | epot = -13.4815425643942 | etot = -5.62847197887646 +955000 ekin = 3.62380420344389 | erot = 4.03673171887103 | epot = -13.2890079003346 | etot = -5.62847197801971 +956000 ekin = 3.52555337106034 | erot = 3.8807380542249 | epot = -13.0347634049366 | etot = -5.62847197965134 +957000 ekin = 3.39894639548186 | erot = 3.704741379357 | epot = -12.7321597494327 | etot = -5.6284719745938 +958000 ekin = 3.27782879701388 | erot = 3.53760737302324 | epot = -12.4439081430079 | etot = -5.62847197297078 +959000 ekin = 3.17835028698373 | erot = 3.3860220764187 | epot = -12.1928443382271 | etot = -5.62847197482472 +960000 ekin = 3.09019087998482 | erot = 3.23509493738875 | epot = -11.9537577938396 | etot = -5.62847197646608 +961000 ekin = 3.00426259412953 | erot = 3.08248133846111 | epot = -11.7152159081467 | etot = -5.62847197555611 +962000 ekin = 2.92693480006865 | erot = 2.94805481108402 | epot = -11.5034615864953 | etot = -5.62847197534258 +963000 ekin = 2.85972055652158 | erot = 2.83488454740043 | epot = -11.3230770789589 | etot = -5.62847197503687 +964000 ekin = 2.80427359444853 | erot = 2.74583973307705 | epot = -11.1785853023839 | etot = -5.62847197485834 +965000 ekin = 2.76170821974625 | erot = 2.68249826250847 | epot = -11.0726784570591 | etot = -5.62847197480438 +966000 ekin = 2.73254763787259 | erot = 2.64503833078586 | epot = -11.0060579435413 | etot = -5.62847197488283 +967000 ekin = 2.71665521945761 | erot = 2.63218922387602 | epot = -10.977316418432 | etot = -5.62847197509839 +968000 ekin = 2.71315992256797 | erot = 2.6412436416193 | epot = -10.9828755396252 | etot = -5.62847197543791 +969000 ekin = 2.72046614394445 | erot = 2.66825860572991 | epot = -11.0171967255374 | etot = -5.62847197586305 +970000 ekin = 2.73639578727365 | erot = 2.70848274022898 | epot = -11.073350503823 | etot = -5.62847197632035 +971000 ekin = 2.7584938291987 | erot = 2.75695664047694 | epot = -11.1439224463452 | etot = -5.62847197666954 +972000 ekin = 2.78540546045377 | erot = 2.80984083585929 | epot = -11.2237182732553 | etot = -5.62847197694225 +973000 ekin = 2.81581408645962 | erot = 2.86412704583047 | epot = -11.3084131094169 | etot = -5.62847197712684 +974000 ekin = 2.84847994853285 | erot = 2.91762904109419 | epot = -11.394580966844 | etot = -5.62847197721695 +975000 ekin = 2.88260770542579 | erot = 2.96920774038639 | epot = -11.480287423027 | etot = -5.62847197721485 +976000 ekin = 2.90702474892291 | erot = 3.0196491884248 | epot = -11.5551459389487 | etot = -5.62847200160094 +977000 ekin = 2.82994038022815 | erot = 3.10467594136529 | epot = -11.5630882994573 | etot = -5.62847197786387 +978000 ekin = 2.82908361926504 | erot = 3.22546638455035 | epot = -11.6830220075474 | etot = -5.628472003732 +979000 ekin = 2.83706100134503 | erot = 3.2548187323809 | epot = -11.720351723827 | etot = -5.62847199010104 +980000 ekin = 2.83601345165634 | erot = 3.27042511751412 | epot = -11.7349105593066 | etot = -5.62847199013615 +981000 ekin = 2.82679467553623 | erot = 3.27908746265508 | epot = -11.734354128369 | etot = -5.62847199017766 +982000 ekin = 2.80889457138308 | erot = 3.28090658537119 | epot = -11.7182731469763 | etot = -5.62847199022204 +983000 ekin = 2.78208898717251 | erot = 3.27578647329014 | epot = -11.6863474507109 | etot = -5.62847199024828 +984000 ekin = 2.74660136968689 | erot = 3.26353952550221 | epot = -11.6386128854104 | etot = -5.62847199022127 +985000 ekin = 2.70333214519072 | erot = 3.24411391134697 | epot = -11.575918046642 | etot = -5.62847199010433 +986000 ekin = 2.65408912845627 | erot = 3.21786526580058 | epot = -11.5004263841271 | etot = -5.62847198987027 +987000 ekin = 2.57871631765271 | erot = 3.17247278893129 | epot = -11.3796611009394 | etot = -5.62847199435536 +988000 ekin = 2.53018926708017 | erot = 3.15315340977068 | epot = -11.3118146788246 | etot = -5.62847200197374 +989000 ekin = 2.49566278306744 | erot = 3.12952117448782 | epot = -11.2536559495158 | etot = -5.62847199196056 +990000 ekin = 2.46227182596968 | erot = 3.09741757832303 | epot = -11.1881613956981 | etot = -5.62847199140542 +991000 ekin = 2.44592299332381 | erot = 3.07158095055821 | epot = -11.1459759350248 | etot = -5.62847199114281 +992000 ekin = 2.45174281643038 | erot = 3.05611048511796 | epot = -11.1363252924909 | etot = -5.62847199094254 +993000 ekin = 2.4809967175337 | erot = 3.05281518204759 | epot = -11.1622838903702 | etot = -5.62847199078888 +994000 ekin = 2.53415670294871 | erot = 3.06359154456191 | epot = -11.2262202382137 | etot = -5.62847199070311 +995000 ekin = 2.61088853355121 | erot = 3.09015398630347 | epot = -11.3295145105498 | etot = -5.62847199069511 +996000 ekin = 2.71011819725457 | erot = 3.13378298778989 | epot = -11.4723731758111 | etot = -5.62847199076662 +997000 ekin = 2.83015603299592 | erot = 3.19515267790156 | epot = -11.653780701815 | etot = -5.62847199091748 +998000 ekin = 2.96878571625672 | erot = 3.27423191427181 | epot = -11.8714896216853 | etot = -5.62847199115672 +999000 ekin = 3.12322522638366 | erot = 3.37022004784673 | epot = -12.1219172657411 | etot = -5.6284719915107 +1000000 ekin = 3.28990650507131 | erot = 3.4814601076319 | epot = -12.3998386047259 | etot = -5.62847199202267 + 1000000 0.14621807 -0.83009398 0.055104069 -0.56937076 4.8223734e-05 64000 +Loop time of 14.5271 on 4 procs for 1000000 steps with 16 atoms + +Performance: 59474.862 tau/day, 68836.646 timesteps/s, 1.101 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9496 | 6.919 | 8.139 | 48.5 | 47.63 +Bond | 0.17781 | 0.27579 | 0.35519 | 12.1 | 1.90 +Neigh | 0.004968 | 0.0050075 | 0.005068 | 0.1 | 0.03 +Comm | 4.3521 | 5.4851 | 7.6042 | 55.8 | 37.76 +Output | 0.06127 | 0.06555 | 0.074377 | 2.0 | 0.45 +Modify | 0.58934 | 0.65958 | 0.71877 | 7.1 | 4.54 +Other | | 1.117 | | | 7.69 + +Nlocal: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.5 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 106 +Ave neighs/atom = 6.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/lj_units/test.sh similarity index 100% rename from examples/PACKAGES/cgdna/examples/test.sh rename to examples/PACKAGES/cgdna/examples/lj_units/test.sh diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 new file mode 100644 index 0000000000..cc5e11b43b --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/in.duplex1 @@ -0,0 +1,71 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..2b84f7c3ac --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 @@ -0,0 +1,1105 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587949 | etot = -54.4567170072638 +Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414409 2.5690347 -71.238502 -0.031164646 39304000 +1000 ekin = 6.43820783118127 | erot = 17.3362198819252 | epot = -78.2311447221034 | etot = -54.4567170089969 +2000 ekin = 6.25962757371398 | erot = 17.7614951323061 | epot = -78.4778397161865 | etot = -54.4567170101664 +3000 ekin = 6.07700556573588 | erot = 18.0349356633584 | epot = -78.568658239597 | etot = -54.4567170105028 +4000 ekin = 5.89744395525129 | erot = 18.144460931621 | epot = -78.4986218967948 | etot = -54.4567170099226 +5000 ekin = 5.72921700410326 | erot = 18.0898077153686 | epot = -78.2757417280193 | etot = -54.4567170085474 +6000 ekin = 5.58103231328821 | erot = 17.8818838137361 | epot = -77.9196331337201 | etot = -54.4567170066957 +7000 ekin = 5.46083908443389 | erot = 17.5394286863637 | epot = -77.4569847754236 | etot = -54.456717004626 +8000 ekin = 5.37466806168184 | erot = 17.086045740889 | epot = -76.9174308051193 | etot = -54.4567170025485 +9000 ekin = 5.32596283558547 | erot = 16.5482758509796 | epot = -76.3309556871347 | etot = -54.4567170005696 +10000 ekin = 5.31555310057087 | erot = 15.9544038907651 | epot = -75.7266739899446 | etot = -54.4567169986086 +11000 ekin = 5.34212439127906 | erot = 15.33325110042 | epot = -75.1320924886816 | etot = -54.4567169969825 +12000 ekin = 5.40287885250685 | erot = 14.7110726721716 | epot = -74.570668520288 | etot = -54.4567169956095 +13000 ekin = 5.49412472240381 | erot = 14.1110805159141 | epot = -74.0619222328998 | etot = -54.4567169945818 +14000 ekin = 5.6116733967227 | erot = 13.5517285104402 | epot = -73.6201189011436 | etot = -54.4567169939806 +15000 ekin = 5.75106060199928 | erot = 13.0453082210511 | epot = -73.2530858167914 | etot = -54.4567169937411 +16000 ekin = 5.9076835700648 | erot = 12.5986044578508 | epot = -72.9630050218526 | etot = -54.4567169939369 +17000 ekin = 6.07694775533401 | erot = 12.2121295946254 | epot = -72.745794344578 | etot = -54.4567169946187 +18000 ekin = 6.2544900101667 | erot = 11.8809581167544 | epot = -72.5921651219471 | etot = -54.456716995026 +19000 ekin = 6.43645340088853 | erot = 11.5970728654625 | epot = -72.4902432622587 | etot = -54.4567169959077 +20000 ekin = 6.61976225801504 | erot = 11.3493123188075 | epot = -72.4257915734619 | etot = -54.4567169966394 +21000 ekin = 6.80232746725453 | erot = 11.12797043509 | epot = -72.3870148994525 | etot = -54.456716997108 +22000 ekin = 6.98311688717135 | erot = 10.9264751205881 | epot = -72.3663090050195 | etot = -54.4567169972601 +23000 ekin = 7.16205079775862 | erot = 10.7423327849975 | epot = -72.3611005798626 | etot = -54.4567169971065 +24000 ekin = 7.33972059294137 | erot = 10.5772758543376 | epot = -72.3737134439925 | etot = -54.4567169967136 +25000 ekin = 7.51695157931204 | erot = 10.4365899375964 | epot = -72.410258513139 | etot = -54.4567169962305 +26000 ekin = 7.69429229269129 | erot = 10.3277639309844 | epot = -72.4787732193795 | etot = -54.4567169957038 +27000 ekin = 7.87150951743587 | erot = 10.2597304033277 | epot = -72.5879569160672 | etot = -54.4567169953037 +28000 ekin = 8.04705135555601 | erot = 10.2410352171346 | epot = -72.7448035678545 | etot = -54.456716995164 +29000 ekin = 8.21759746027588 | erot = 10.2782041594724 | epot = -72.9525186151519 | etot = -54.4567169954035 +30000 ekin = 8.37774171245007 | erot = 10.3742403796591 | epot = -73.2086990882218 | etot = -54.4567169961126 +31000 ekin = 8.51990909585299 | erot = 10.5273666264231 | epot = -73.503992719602 | etot = -54.4567169973259 +32000 ekin = 8.63465262126945 | erot = 10.7302431095271 | epot = -73.8216127297857 | etot = -54.4567169989892 +33000 ekin = 8.71148334085703 | erot = 10.9699651918536 | epot = -74.1381655336434 | etot = -54.4567170009328 +34000 ekin = 8.74030392010885 | erot = 11.2291223208267 | epot = -74.4261432438069 | etot = -54.4567170028714 +35000 ekin = 8.71331622899753 | erot = 11.4879560434145 | epot = -74.6579892768899 | etot = -54.4567170044778 +36000 ekin = 8.6270054941397 | erot = 11.7272789104034 | epot = -74.8110014099219 | etot = -54.4567170053788 +37000 ekin = 8.48360146994024 | erot = 11.9311520187442 | epot = -74.8714704944482 | etot = -54.4567170057638 +38000 ekin = 8.29145725510879 | erot = 12.0877651508229 | epot = -74.8359394109127 | etot = -54.456717004981 +39000 ekin = 8.06412808157086 | erot = 12.1939490782825 | epot = -74.7147941632556 | etot = -54.4567170034022 +40000 ekin = 7.8183491672969 | erot = 12.2536811005695 | epot = -74.5287472695195 | etot = -54.4567170016531 +41000 ekin = 7.57153983107151 | erot = 12.2737166637664 | epot = -74.3019734948458 | etot = -54.4567170000079 +42000 ekin = 7.33952905244385 | erot = 12.2616299907504 | epot = -74.0578760417282 | etot = -54.4567169985339 +43000 ekin = 7.13479707854096 | erot = 12.2251663434275 | epot = -73.8166804194407 | etot = -54.4567169974722 +44000 ekin = 6.96549624172411 | erot = 12.1705863869632 | epot = -73.5927996255427 | etot = -54.4567169968554 +45000 ekin = 6.83524241842684 | erot = 12.1023865846985 | epot = -73.3943459997491 | etot = -54.4567169966237 +46000 ekin = 6.74353977237873 | erot = 12.0237417555818 | epot = -73.2239985246163 | etot = -54.4567169966557 +47000 ekin = 6.68665226743047 | erot = 11.9373741846297 | epot = -73.0807434488668 | etot = -54.4567169968066 +48000 ekin = 6.65871295716605 | erot = 11.8463562055031 | epot = -72.9617861597101 | etot = -54.4567169970409 +49000 ekin = 6.65288229900589 | erot = 11.7538080029642 | epot = -72.8634072990292 | etot = -54.4567169970592 +50000 ekin = 6.66236312881733 | erot = 11.6656641757333 | epot = -72.7847443014512 | etot = -54.4567169969006 +51000 ekin = 6.68111060961778 | erot = 11.5899788256564 | epot = -72.7278064318541 | etot = -54.4567169965799 +52000 ekin = 6.7041802474988 | erot = 11.5360562910265 | epot = -72.696953534693 | etot = -54.4567169961677 +53000 ekin = 6.72772366359015 | erot = 11.5134142818732 | epot = -72.6978549412364 | etot = -54.456716995773 +54000 ekin = 6.74871337970471 | erot = 11.5307585185416 | epot = -72.7361888937386 | etot = -54.4567169954923 +55000 ekin = 6.76451852991647 | erot = 11.5943746539851 | epot = -72.815610179404 | etot = -54.4567169955025 +56000 ekin = 6.77243985440047 | erot = 11.7063710780976 | epot = -72.9355279283601 | etot = -54.456716995862 +57000 ekin = 6.76933053582512 | erot = 11.8642156230109 | epot = -73.0902631554544 | etot = -54.4567169966185 +58000 ekin = 6.75138726809175 | erot = 12.0602974501204 | epot = -73.2684017159796 | etot = -54.4567169977675 +59000 ekin = 6.71417128126918 | erot = 12.2820751409027 | epot = -73.4529634214104 | etot = -54.4567169992384 +60000 ekin = 6.65290992288017 | erot = 12.5129009338982 | epot = -73.6225278576777 | etot = -54.4567170008993 +61000 ekin = 6.56310682197025 | erot = 12.7335144723087 | epot = -73.7533382968305 | etot = -54.4567170025516 +62000 ekin = 6.44146338255561 | erot = 12.9241509619395 | epot = -73.8223313484456 | etot = -54.4567170039505 +63000 ekin = 6.28705781387306 | erot = 13.0670338389574 | epot = -73.8108086578462 | etot = -54.4567170050157 +64000 ekin = 6.10266169757214 | erot = 13.1477809820694 | epot = -73.7071596847869 | etot = -54.4567170051453 +65000 ekin = 5.89591130160378 | erot = 13.1592635961187 | epot = -73.5118919021165 | etot = -54.456717004394 +66000 ekin = 5.67987143865612 | erot = 13.1032095066899 | epot = -73.2397979480396 | etot = -54.4567170026935 +67000 ekin = 5.47246439370461 | erot = 12.9892907727309 | epot = -72.9184721669219 | etot = -54.4567170004864 +68000 ekin = 5.29471721365622 | erot = 12.8325811063881 | epot = -72.5840153180084 | etot = -54.456716997964 +69000 ekin = 5.16838716298711 | erot = 12.6515610640471 | epot = -72.2766652226397 | etot = -54.4567169956055 +70000 ekin = 5.1123024949134 | erot = 12.464558608656 | epot = -72.0335780974641 | etot = -54.4567169938946 +71000 ekin = 5.13863171719959 | erot = 12.2861676510959 | epot = -71.8815163616864 | etot = -54.456716993391 +72000 ekin = 5.24921766817571 | erot = 12.1241146960812 | epot = -71.8300493582313 | etot = -54.4567169939744 +73000 ekin = 5.43495114762194 | erot = 11.9780651684539 | epot = -71.8697333116311 | etot = -54.4567169955553 +74000 ekin = 5.67787386257412 | erot = 11.8411579566087 | epot = -71.9757488169253 | etot = -54.4567169977424 +75000 ekin = 5.95416182625046 | erot = 11.7025717830519 | epot = -72.113450609344 | etot = -54.4567170000417 +76000 ekin = 6.2382481878043 | erot = 11.5508489468467 | epot = -72.2458141366446 | etot = -54.4567170019935 +77000 ekin = 6.50675110372134 | erot = 11.376960643443 | epot = -72.3404287504467 | etot = -54.4567170032824 +78000 ekin = 6.7413670315104 | erot = 11.1763239765949 | epot = -72.3744080118938 | etot = -54.4567170037885 +79000 ekin = 6.93031685727 | erot = 10.9493830401345 | epot = -72.3364169009795 | etot = -54.456717003575 +80000 ekin = 7.06838579021362 | erot = 10.7008558180281 | epot = -72.2259586110715 | etot = -54.4567170028298 +81000 ekin = 7.15593174989378 | erot = 10.4381486680532 | epot = -72.0507974197271 | etot = -54.4567170017802 +82000 ekin = 7.19737561193852 | erot = 10.1696078110448 | epot = -71.8237004236075 | etot = -54.4567170006242 +83000 ekin = 7.19963709941819 | erot = 9.90317661788338 | epot = -71.5595307167926 | etot = -54.4567169994911 +84000 ekin = 7.17081556671144 | erot = 9.64574605090055 | epot = -71.273278616051 | etot = -54.456716998439 +85000 ekin = 7.11922963823867 | erot = 9.40317461807844 | epot = -70.9791212537907 | etot = -54.4567169974735 +86000 ekin = 7.05279272914885 | erot = 9.18074070207743 | epot = -70.6902504278029 | etot = -54.4567169965767 +87000 ekin = 6.97863676438221 | erot = 8.98372361344457 | epot = -70.4190773735549 | etot = -54.4567169957281 +88000 ekin = 6.9028911125576 | erot = 8.81786450432949 | epot = -70.1774726118083 | etot = -54.4567169949212 +89000 ekin = 6.83054970527891 | erot = 8.68957087135389 | epot = -69.9768375707985 | etot = -54.4567169941657 +90000 ekin = 6.76539137201421 | erot = 8.60583796049187 | epot = -69.8279463259915 | etot = -54.4567169934854 +91000 ekin = 6.70994198518223 | erot = 8.57393232143089 | epot = -69.7405912995239 | etot = -54.4567169929108 +92000 ekin = 6.66547828037124 | erot = 8.60091153028055 | epot = -69.7231068031287 | etot = -54.4567169924769 +93000 ekin = 6.63207907276869 | erot = 8.69305218260925 | epot = -69.7818482475942 | etot = -54.4567169922162 +94000 ekin = 6.60872467795709 | erot = 8.85524213295501 | epot = -69.920683803072 | etot = -54.4567169921598 +95000 ekin = 6.59344191188652 | erot = 9.09002892498404 | epot = -70.1401878292941 | etot = -54.4567169924236 +96000 ekin = 6.58348503117511 | erot = 9.39676155295883 | epot = -70.4369635770044 | etot = -54.4567169928704 +97000 ekin = 6.57555779040114 | erot = 9.77238659111696 | epot = -70.8046613751019 | etot = -54.4567169935838 +98000 ekin = 6.56606406506479 | erot = 10.2104006447577 | epot = -71.2331817043831 | etot = -54.4567169945606 +99000 ekin = 6.55138371755748 | erot = 10.7005955684093 | epot = -71.7086962817498 | etot = -54.456716995783 +100000 ekin = 6.52818215156319 | erot = 11.229104804122 | epot = -72.2140039528875 | etot = -54.4567169972023 +101000 ekin = 6.49376016387468 | erot = 11.7788216139172 | epot = -72.7292987765279 | etot = -54.456716998736 +102000 ekin = 6.44644131665652 | erot = 12.3302826834051 | epot = -73.2334410003245 | etot = -54.4567170002629 +103000 ekin = 6.38597185526512 | erot = 12.8630533051893 | epot = -73.7057421620888 | etot = -54.4567170016345 +104000 ekin = 6.31387792328204 | erot = 13.3575416630676 | epot = -74.1281365890417 | etot = -54.456717002692 +105000 ekin = 6.23369870065412 | erot = 13.7969859266863 | epot = -74.4874016306526 | etot = -54.4567170033122 +106000 ekin = 6.15159087577179 | erot = 14.168347479028 | epot = -74.7766553580931 | etot = -54.4567170032933 +107000 ekin = 6.07597686979475 | erot = 14.4651876627012 | epot = -74.9978815355769 | etot = -54.456717003081 +108000 ekin = 6.01223234716995 | erot = 14.6879971316708 | epot = -75.1569464811428 | etot = -54.456717002302 +109000 ekin = 5.96716606188232 | erot = 14.843544289216 | epot = -75.2674273521871 | etot = -54.4567170010888 +110000 ekin = 5.94905536831921 | erot = 14.9434041692657 | epot = -75.3491765372227 | etot = -54.4567169996377 +111000 ekin = 5.96691720967362 | erot = 15.0017805706305 | epot = -75.4254147784671 | etot = -54.456716998163 +112000 ekin = 6.02963996568461 | erot = 15.0332074410399 | epot = -75.5195644035762 | etot = -54.4567169968517 +113000 ekin = 6.1447355794934 | erot = 15.0506276935639 | epot = -75.6520802691281 | etot = -54.4567169960708 +114000 ekin = 6.31295582028789 | erot = 15.0641514071762 | epot = -75.8338242231953 | etot = -54.4567169957312 +115000 ekin = 6.53172798600582 | erot = 15.0811124191474 | epot = -76.069557400948 | etot = -54.4567169957948 +116000 ekin = 6.79568089093934 | erot = 15.1059058197088 | epot = -76.3583037069064 | etot = -54.4567169962582 +117000 ekin = 7.09592407299118 | erot = 15.1399966271433 | epot = -76.692637697252 | etot = -54.4567169971175 +118000 ekin = 7.42014276685631 | erot = 15.1819125959108 | epot = -77.0587723611274 | etot = -54.4567169983602 +119000 ekin = 7.75294827199695 | erot = 15.2271422568037 | epot = -77.4368075287489 | etot = -54.4567169999482 +120000 ekin = 8.07659193886436 | erot = 15.2681028416293 | epot = -77.801411782285 | etot = -54.4567170017913 +121000 ekin = 8.37212580399467 | erot = 15.2944516166555 | epot = -78.1232944243814 | etot = -54.4567170037313 +122000 ekin = 8.62100116395937 | erot = 15.2939804912635 | epot = -78.3716986607659 | etot = -54.456717005543 +123000 ekin = 8.80694171731996 | erot = 15.254150000928 | epot = -78.5178087252231 | etot = -54.4567170069752 +124000 ekin = 8.91776467099479 | erot = 15.1640535889468 | epot = -78.5385352677475 | etot = -54.4567170078059 +125000 ekin = 8.9467480094793 | erot = 15.0163836749129 | epot = -78.4198486922921 | etot = -54.4567170078999 +126000 ekin = 8.89353650631002 | erot = 14.8103820375823 | epot = -78.1606355511996 | etot = -54.4567170073073 +127000 ekin = 8.7629508625392 | erot = 14.5505189841093 | epot = -77.7701868527587 | etot = -54.4567170061102 +128000 ekin = 8.56410993715709 | erot = 14.2447035162366 | epot = -77.2655304577559 | etot = -54.4567170043622 +129000 ekin = 8.30998017116567 | erot = 13.9055852316428 | epot = -76.6722824050741 | etot = -54.4567170022657 +130000 ekin = 8.0159653369684 | erot = 13.5489606027688 | epot = -76.0216429397662 | etot = -54.456717000029 +131000 ekin = 7.69857959330988 | erot = 13.1919558696584 | epot = -75.3472524608086 | etot = -54.4567169978403 +132000 ekin = 7.37430715049019 | erot = 12.8512838848574 | epot = -74.6823080311994 | etot = -54.4567169958518 +133000 ekin = 7.0586935021734 | erot = 12.5417841519133 | epot = -74.0571946482606 | etot = -54.4567169941739 +134000 ekin = 6.76568000840989 | erot = 12.275351752871 | epot = -73.4977487541533 | etot = -54.4567169928724 +135000 ekin = 6.50716750003369 | erot = 12.0602618213868 | epot = -73.0241463134093 | etot = -54.4567169919888 +136000 ekin = 6.29276806012063 | erot = 11.9007845740719 | epot = -72.6502696257233 | etot = -54.4567169915308 +137000 ekin = 6.12969309854731 | erot = 11.7970866991162 | epot = -72.383496789158 | etot = -54.4567169914945 +138000 ekin = 6.02273320867752 | erot = 11.7455527096574 | epot = -72.2250029101791 | etot = -54.4567169918441 +139000 ekin = 5.97430093912997 | erot = 11.7390915567029 | epot = -72.1701094884367 | etot = -54.4567169926038 +140000 ekin = 5.98450304637459 | erot = 11.7662502093753 | epot = -72.2074702494607 | etot = -54.4567169937108 +141000 ekin = 6.05123669074409 | erot = 11.8124070325092 | epot = -72.320360718363 | etot = -54.4567169951097 +142000 ekin = 6.17033803011812 | erot = 11.8605042646628 | epot = -72.4875592915039 | etot = -54.456716996723 +143000 ekin = 6.33580648591466 | erot = 11.8920252829288 | epot = -72.6845487670587 | etot = -54.4567169982153 +144000 ekin = 6.54012675510817 | erot = 11.8891823611258 | epot = -72.8860261161641 | etot = -54.4567169999301 +145000 ekin = 6.77470074055122 | erot = 11.835329124418 | epot = -73.0667468664361 | etot = -54.4567170014669 +146000 ekin = 7.03037496397094 | erot = 11.7160243954403 | epot = -73.2031163621668 | etot = -54.4567170027555 +147000 ekin = 7.29665364400722 | erot = 11.5220998483009 | epot = -73.2754704958303 | etot = -54.4567170035221 +148000 ekin = 7.56413207766539 | erot = 11.2503161699918 | epot = -73.271165251398 | etot = -54.4567170037408 +149000 ekin = 7.82550108771502 | erot = 10.9039474189432 | epot = -73.186165510058 | etot = -54.4567170033997 +150000 ekin = 8.07523421780289 | erot = 10.4929157971078 | epot = -73.0248670174494 | etot = -54.4567170025387 +151000 ekin = 8.30981632230252 | erot = 10.0329247877175 | epot = -72.7994581112926 | etot = -54.4567170012726 +152000 ekin = 8.52773011311519 | erot = 9.54384337569265 | epot = -72.5282904885591 | etot = -54.4567169997513 +153000 ekin = 8.72920635330005 | erot = 9.04773752673777 | epot = -72.2336608781799 | etot = -54.4567169981421 +154000 ekin = 8.91578242577526 | erot = 8.56683521279765 | epot = -71.9393346351766 | etot = -54.4567169966037 +155000 ekin = 9.08973687645378 | erot = 8.12169369348659 | epot = -71.6681475652115 | etot = -54.4567169952711 +156000 ekin = 9.25347765694827 | erot = 7.72974563990293 | epot = -71.4399402910981 | etot = -54.4567169942469 +157000 ekin = 9.40896984476625 | erot = 7.40429996452383 | epot = -71.2699868028787 | etot = -54.4567169935887 +158000 ekin = 9.55725976319915 | erot = 7.15399036856882 | epot = -71.1679671251158 | etot = -54.4567169933478 +159000 ekin = 9.69799996758358 | erot = 6.98263031177209 | epot = -71.1373472728688 | etot = -54.4567169935132 +160000 ekin = 9.82927262106836 | erot = 6.88943240362223 | epot = -71.175422018748 | etot = -54.4567169940574 +161000 ekin = 9.94752627639203 | erot = 6.86953876421339 | epot = -71.2737820355257 | etot = -54.4567169949203 +162000 ekin = 10.0476688890864 | erot = 6.91484346813018 | epot = -71.4192293532338 | etot = -54.4567169960172 +163000 ekin = 10.1233289285869 | erot = 7.01508857895246 | epot = -71.5951345047758 | etot = -54.4567169972365 +164000 ekin = 10.167286691898 | erot = 7.15919485891927 | epot = -71.7831985492619 | etot = -54.4567169984446 +165000 ekin = 10.172071480185 | erot = 7.33674388087147 | epot = -71.9655323605532 | etot = -54.4567169994967 +166000 ekin = 10.1307061587134 | erot = 7.53947176071279 | epot = -72.1268949196778 | etot = -54.4567170002516 +167000 ekin = 10.0375550044427 | erot = 7.76257261597526 | epot = -72.2568446210092 | etot = -54.4567170005913 +168000 ekin = 9.88919379240196 | erot = 8.00559837771024 | epot = -72.3515091705549 | etot = -54.4567170004427 +169000 ekin = 9.6851801471051 | erot = 8.27274634403696 | epot = -72.4146434909394 | etot = -54.4567169997973 +170000 ekin = 9.42857099718864 | erot = 8.57239606368005 | epot = -72.4576840595931 | etot = -54.4567169987245 +171000 ekin = 9.12604219834733 | erot = 8.91588733602143 | epot = -72.4986465317349 | etot = -54.4567169973661 +172000 ekin = 8.78753113653861 | erot = 9.31569783313623 | epot = -72.5599459655889 | etot = -54.456716995914 +173000 ekin = 8.43073965990155 | erot = 9.78417932410986 | epot = -72.671635978036 | etot = -54.4567169940246 +174000 ekin = 8.08793433498934 | erot = 10.3304999174786 | epot = -72.875151246456 | etot = -54.4567169939881 +175000 ekin = 7.76668155628905 | erot = 10.9530367882572 | epot = -73.1764353387604 | etot = -54.4567169942141 +176000 ekin = 7.47150671335906 | erot = 11.6457657834608 | epot = -73.5739894915295 | etot = -54.4567169947096 +177000 ekin = 7.20629810214911 | erot = 12.399154012461 | epot = -74.0621691100447 | etot = -54.4567169954346 +178000 ekin = 6.9741272880157 | erot = 13.20044277241 | epot = -74.6312870568994 | etot = -54.4567169964737 +179000 ekin = 6.77726137275677 | erot = 14.0344360010767 | epot = -75.2684143712719 | etot = -54.4567169974384 +180000 ekin = 6.61731488748464 | erot = 14.8864655843919 | epot = -75.9604974702674 | etot = -54.4567169983909 +181000 ekin = 6.49550388720072 | erot = 15.7408909287416 | epot = -76.6931118153551 | etot = -54.4567169994128 +182000 ekin = 6.41296392663574 | erot = 16.5825261501 | epot = -77.4522070769509 | etot = -54.4567170002152 +183000 ekin = 6.3709676834719 | erot = 17.3990430380084 | epot = -78.2267277223659 | etot = -54.4567170008855 +184000 ekin = 6.37100453719247 | erot = 18.179602922008 | epot = -79.0073244606508 | etot = -54.4567170014503 +185000 ekin = 6.41457925655592 | erot = 18.9145289221421 | epot = -79.7858251806889 | etot = -54.4567170019908 +186000 ekin = 6.5025855392 | erot = 19.5946185261353 | epot = -80.5539210679827 | etot = -54.4567170026474 +187000 ekin = 6.63421344627452 | erot = 20.2101022369757 | epot = -81.301032686852 | etot = -54.4567170036018 +188000 ekin = 6.80554165522936 | erot = 20.7494117391994 | epot = -82.0116703994567 | etot = -54.456717005028 +189000 ekin = 7.00820348124499 | erot = 21.1981783931206 | epot = -82.6630988813659 | etot = -54.4567170070004 +190000 ekin = 7.22868521932685 | erot = 21.5391098111504 | epot = -83.2245120398911 | etot = -54.4567170094138 +191000 ekin = 7.4477192848795 | erot = 21.7494170056954 | epot = -83.6538533032724 | etot = -54.4567170126975 +192000 ekin = 7.64125751956296 | erot = 21.8048207783503 | epot = -83.9027953123215 | etot = -54.4567170144082 +193000 ekin = 7.78828740685131 | erot = 21.6991673926867 | epot = -83.9441718146326 | etot = -54.4567170150946 +194000 ekin = 7.87257389701823 | erot = 21.4375246080176 | epot = -83.7668155195165 | etot = -54.4567170144808 +195000 ekin = 7.88499447657079 | erot = 21.0374826850393 | epot = -83.3791941740676 | etot = -54.4567170124575 +196000 ekin = 7.82454827833775 | erot = 20.5296762951829 | epot = -82.8109415830013 | etot = -54.4567170094806 +197000 ekin = 7.69767598869928 | erot = 19.9506603805433 | epot = -82.1050533754265 | etot = -54.4567170061839 +198000 ekin = 7.51633971742497 | erot = 19.3369849795458 | epot = -81.3100416995884 | etot = -54.4567170026176 +199000 ekin = 7.29564326176015 | erot = 18.7231663844438 | epot = -80.4755266460848 | etot = -54.4567169998808 +200000 ekin = 7.05165448325543 | erot = 18.1349004645792 | epot = -79.6432719456297 | etot = -54.4567169977951 +201000 ekin = 6.79980702715855 | erot = 17.5878866996147 | epot = -78.8444107231935 | etot = -54.4567169964203 +202000 ekin = 6.55389674542695 | erot = 17.0887428909489 | epot = -78.0993566320958 | etot = -54.45671699572 +203000 ekin = 6.32553934601966 | erot = 16.6359102128837 | epot = -77.4181665545184 | etot = -54.4567169956151 +204000 ekin = 6.12389931338692 | erot = 16.2210487374615 | epot = -76.8016650468575 | etot = -54.4567169960091 +205000 ekin = 5.95555747604073 | erot = 15.8306192384197 | epot = -76.2428937112594 | etot = -54.4567169967989 +206000 ekin = 5.82447629752483 | erot = 15.4475601715693 | epot = -75.7287534669597 | etot = -54.4567169978656 +207000 ekin = 5.73209725915263 | erot = 15.0531052521605 | epot = -75.2419195103738 | etot = -54.4567169990607 +208000 ekin = 5.67763110960507 | erot = 14.6288167787902 | epot = -74.7631648886021 | etot = -54.4567170002068 +209000 ekin = 5.65856116655301 | erot = 14.1588249337465 | epot = -74.2741031014098 | etot = -54.4567170011102 +210000 ekin = 5.6712828663927 | erot = 13.6320871718379 | epot = -73.7600870398326 | etot = -54.456717001602 +211000 ekin = 5.71170580201836 | erot = 13.0442947184104 | epot = -73.2127175220104 | etot = -54.4567170015816 +212000 ekin = 5.77563179366601 | erot = 12.3989793850675 | epot = -72.6313281797795 | etot = -54.456717001046 +213000 ekin = 5.85883529486916 | erot = 11.7074993993304 | epot = -72.0230516942857 | etot = -54.4567170000862 +214000 ekin = 5.95694378807647 | erot = 10.9878661192832 | epot = -71.4015269062099 | etot = -54.4567169988502 +215000 ekin = 6.06530909503383 | erot = 10.2626621519582 | epot = -70.7846882445011 | etot = -54.4567169975091 +216000 ekin = 6.17900319439905 | erot = 9.55646209151467 | epot = -70.1921822821411 | etot = -54.4567169962274 +217000 ekin = 6.29293379836596 | erot = 8.89318379220723 | epot = -69.6428345857192 | etot = -54.456716995146 +218000 ekin = 6.40198693072017 | erot = 8.29373644846285 | epot = -69.1524403735552 | etot = -54.4567169943722 +219000 ekin = 6.50112265239684 | erot = 7.77424405643487 | epot = -68.732083702802 | etot = -54.4567169939703 +220000 ekin = 6.58542599005467 | erot = 7.34501698346264 | epot = -68.3871599674677 | etot = -54.4567169939504 +221000 ekin = 6.6501699004463 | erot = 7.01032033730907 | epot = -68.1172072320272 | etot = -54.4567169942718 +222000 ekin = 6.69094775781919 | erot = 6.76886488024845 | epot = -67.9165296329197 | etot = -54.4567169948521 +223000 ekin = 6.7038957063633 | erot = 6.61485079073525 | epot = -67.7754634926816 | etot = -54.456716995583 +224000 ekin = 6.68598136532833 | erot = 6.53933986021408 | epot = -67.6820382218934 | etot = -54.456716996351 +225000 ekin = 6.63530548008247 | erot = 6.53171636120422 | epot = -67.6237388382973 | etot = -54.4567169970106 +226000 ekin = 6.55135057790799 | erot = 6.58128483353117 | epot = -67.5893524090246 | etot = -54.4567169975854 +227000 ekin = 6.43512370214418 | erot = 6.67791109033852 | epot = -67.5697517904585 | etot = -54.4567169979758 +228000 ekin = 6.28918970974481 | erot = 6.81247705117115 | epot = -67.5583837590923 | etot = -54.4567169981763 +229000 ekin = 6.1175658806069 | erot = 6.9774347779435 | epot = -67.5517176567548 | etot = -54.4567169982044 +230000 ekin = 5.92551276691973 | erot = 7.16674212049638 | epot = -67.5489718855087 | etot = -54.4567169980926 +231000 ekin = 5.71926565756217 | erot = 7.37564891103254 | epot = -67.551631566466 | etot = -54.4567169978713 +232000 ekin = 5.50574389394972 | erot = 7.60035647333841 | epot = -67.5628173648789 | etot = -54.4567169975908 +233000 ekin = 5.29225977426159 | erot = 7.83770399533277 | epot = -67.5866807668658 | etot = -54.4567169972714 +234000 ekin = 5.0862439206851 | erot = 8.08503631201549 | epot = -67.6279972296364 | etot = -54.4567169969359 +235000 ekin = 4.89494104385069 | erot = 8.33999580227168 | epot = -67.6916538427544 | etot = -54.456716996632 +236000 ekin = 4.72509234581344 | erot = 8.60029924339022 | epot = -67.7821085855883 | etot = -54.4567169963846 +237000 ekin = 4.58266021004047 | erot = 8.86357795327799 | epot = -67.9029551595439 | etot = -54.4567169962255 +238000 ekin = 4.47254260204365 | erot = 9.12720418841258 | epot = -68.0564637866342 | etot = -54.456716996178 +239000 ekin = 4.39833350162634 | erot = 9.38820734227972 | epot = -68.2432578401588 | etot = -54.4567169962527 +240000 ekin = 4.36216127770993 | erot = 9.6433463222102 | epot = -68.462224596357 | etot = -54.4567169964369 +241000 ekin = 4.36462932001241 | erot = 9.88937569308729 | epot = -68.710722009799 | etot = -54.4567169966993 +242000 ekin = 4.40486892553622 | erot = 10.1234451005895 | epot = -68.9850310231314 | etot = -54.4567169970057 +243000 ekin = 4.48069651384233 | erot = 10.3436703820966 | epot = -69.2810838932164 | etot = -54.4567169972774 +244000 ekin = 4.58885218173362 | erot = 10.5497495785183 | epot = -69.5953187577336 | etot = -54.4567169974817 +245000 ekin = 4.7252822690641 | erot = 10.7433460022148 | epot = -69.9253452688599 | etot = -54.456716997581 +246000 ekin = 4.88542118269804 | erot = 10.9282390794557 | epot = -70.2703772597261 | etot = -54.4567169975724 +247000 ekin = 5.06442778965484 | erot = 11.1101246208771 | epot = -70.6312694080142 | etot = -54.4567169974822 +248000 ekin = 5.25733886261363 | erot = 11.2960355852754 | epot = -71.0100914452567 | etot = -54.4567169973676 +249000 ekin = 5.45911617615758 | erot = 11.4934186026626 | epot = -71.4092517761299 | etot = -54.4567169973098 +250000 ekin = 5.66458445083205 | erot = 11.7089626303561 | epot = -71.830264078593 | etot = -54.4567169974049 +251000 ekin = 5.86828470151914 | erot = 11.947332082785 | epot = -72.2723337820484 | etot = -54.4567169977442 +252000 ekin = 6.0643012791257 | erot = 12.2100106162496 | epot = -72.7310288937673 | etot = -54.456716998392 +253000 ekin = 6.24616780492437 | erot = 12.4945137484007 | epot = -73.1973985526759 | etot = -54.4567169993509 +254000 ekin = 6.40690922038606 | erot = 12.7941888151781 | epot = -73.6578150361332 | etot = -54.456717000569 +255000 ekin = 6.53938368546832 | erot = 13.0989475895796 | epot = -74.0950482769172 | etot = -54.4567170018693 +256000 ekin = 6.63705992686419 | erot = 13.3969420757732 | epot = -74.4907190057033 | etot = -54.4567170030659 +257000 ekin = 6.6948413285815 | erot = 13.6765522910167 | epot = -74.828110623551 | etot = -54.4567170039528 +258000 ekin = 6.70989585739565 | erot = 13.9284862768506 | epot = -75.0950991385978 | etot = -54.4567170043516 +259000 ekin = 6.68225912100141 | erot = 14.1474604164198 | epot = -75.2864365416593 | etot = -54.456717004238 +260000 ekin = 6.6149269670595 | erot = 14.3327847112012 | epot = -75.4044286819583 | etot = -54.4567170036976 +261000 ekin = 6.51342916846603 | erot = 14.4875948089515 | epot = -75.4577409802865 | etot = -54.456717002869 +262000 ekin = 6.38502298989667 | erot = 14.6177175279221 | epot = -75.4594575197481 | etot = -54.4567170019294 +263000 ekin = 6.23773151259011 | erot = 14.7300999730227 | epot = -75.4245484866719 | etot = -54.4567170010591 +264000 ekin = 6.07942833310978 | erot = 14.8312906384144 | epot = -75.3674359719007 | etot = -54.4567170003765 +265000 ekin = 5.91711592012144 | erot = 14.9263499746133 | epot = -75.3001828946998 | etot = -54.456716999965 +266000 ekin = 5.75647898919375 | erot = 15.0181250690755 | epot = -75.2313210581342 | etot = -54.456716999865 +267000 ekin = 5.60177946975526 | erot = 15.1067951880379 | epot = -75.1652916578609 | etot = -54.4567170000677 +268000 ekin = 5.45615379098988 | erot = 15.189745234935 | epot = -75.1026160264251 | etot = -54.4567170005002 +269000 ekin = 5.32235014694951 | erot = 15.2617179030208 | epot = -75.0407850514111 | etot = -54.4567170014407 +270000 ekin = 5.20387607982583 | erot = 15.3135128498176 | epot = -74.9741059315067 | etot = -54.4567170018633 +271000 ekin = 5.10637822315521 | erot = 15.3372496535188 | epot = -74.9003448785744 | etot = -54.4567170019004 +272000 ekin = 5.03885187481446 | erot = 15.327624841925 | epot = -74.8231937182271 | etot = -54.4567170014876 +273000 ekin = 5.01411589731618 | erot = 15.2821745715634 | epot = -74.7530074694248 | etot = -54.4567170005452 +274000 ekin = 5.04786741773145 | erot = 15.2025250198948 | epot = -74.7071094368927 | etot = -54.4567169992664 +275000 ekin = 5.15594350432475 | erot = 15.0944700838312 | epot = -74.7071305860956 | etot = -54.4567169979397 +276000 ekin = 5.35014893903236 | erot = 14.9659361282781 | epot = -74.7728020645803 | etot = -54.4567169972699 +277000 ekin = 5.63387543033527 | erot = 14.8238652605351 | epot = -74.9144576883626 | etot = -54.4567169974923 +278000 ekin = 5.99920506254099 | erot = 14.6727240463492 | epot = -75.1286461075833 | etot = -54.4567169986931 +279000 ekin = 6.42692112008751 | erot = 14.513699602506 | epot = -75.3973377231584 | etot = -54.4567170005649 +280000 ekin = 6.88964247825144 | erot = 14.3457897766104 | epot = -75.6921492574821 | etot = -54.4567170026203 +281000 ekin = 7.35680808434941 | erot = 14.1678692303649 | epot = -75.9813943196751 | etot = -54.4567170049608 +282000 ekin = 7.79894530205517 | erot = 13.9783131612805 | epot = -76.2339754694448 | etot = -54.4567170061092 +283000 ekin = 8.19329732426299 | erot = 13.7802856701101 | epot = -76.4303000007414 | etot = -54.4567170063683 +284000 ekin = 8.52584895841313 | erot = 13.5821656429363 | epot = -76.5647316071434 | etot = -54.4567170057939 +285000 ekin = 8.79110175655308 | erot = 13.3960594628864 | epot = -76.6438782240431 | etot = -54.4567170046036 +286000 ekin = 8.99062132696362 | erot = 13.2361225163112 | epot = -76.6834608463776 | etot = -54.4567170031028 +287000 ekin = 9.13075096351798 | erot = 13.116415254778 | epot = -76.7038832199022 | etot = -54.4567170016063 +288000 ekin = 9.2201402060807 | erot = 13.0487281533165 | epot = -76.7255853597818 | etot = -54.4567170003847 +289000 ekin = 9.26758159069276 | erot = 13.0407526423211 | epot = -76.7650512326338 | etot = -54.4567169996199 +290000 ekin = 9.28045458789671 | erot = 13.0948897576293 | epot = -76.8320613449156 | etot = -54.4567169993897 +291000 ekin = 9.26388652304975 | erot = 13.2078630291817 | epot = -76.9284665519076 | etot = -54.4567169996761 +292000 ekin = 9.22058026560232 | erot = 13.3711344770738 | epot = -77.0484317430577 | etot = -54.4567170003816 +293000 ekin = 9.15114447320877 | erot = 13.5719438956012 | epot = -77.1798053701816 | etot = -54.4567170013717 +294000 ekin = 9.05470928641046 | erot = 13.7944688657362 | epot = -77.3058951547296 | etot = -54.4567170025829 +295000 ekin = 8.92962793964649 | erot = 14.0209919623835 | epot = -77.4073369057994 | etot = -54.4567170037694 +296000 ekin = 8.77413837931907 | erot = 14.233755611159 | epot = -77.4646109953774 | etot = -54.4567170048993 +297000 ekin = 8.58694141176308 | erot = 14.4156117991042 | epot = -77.4592702167607 | etot = -54.4567170058934 +298000 ekin = 8.36771464082724 | erot = 14.5507736801853 | epot = -77.3752053276863 | etot = -54.4567170066738 +299000 ekin = 8.11757828386985 | erot = 14.6256180333509 | epot = -77.1999133243813 | etot = -54.4567170071606 +300000 ekin = 7.83948860310585 | erot = 14.6295386097215 | epot = -76.9257442201075 | etot = -54.4567170072802 +301000 ekin = 7.53848779196521 | erot = 14.5557753435651 | epot = -76.5509801425169 | etot = -54.4567170069866 +302000 ekin = 7.22172227244577 | erot = 14.4020558262293 | epot = -76.0804951049512 | etot = -54.4567170062762 +303000 ekin = 6.898170015461 | erot = 14.170873945613 | epot = -75.5257609662701 | etot = -54.4567170051961 +304000 ekin = 6.57808261931137 | erot = 13.8692983759016 | epot = -74.9040979990486 | etot = -54.4567170038356 +305000 ekin = 6.2722234776823 | erot = 13.5083194093946 | epot = -74.2372598893895 | etot = -54.4567170023126 +306000 ekin = 5.99103930572871 | erot = 13.1018578904956 | epot = -73.549614196971 | etot = -54.4567170007467 +307000 ekin = 5.74391705619897 | erot = 12.6656285179261 | epot = -72.8662625733666 | etot = -54.4567169992415 +308000 ekin = 5.53864734382477 | erot = 12.2160468439345 | epot = -72.2114111856259 | etot = -54.4567169978666 +309000 ekin = 5.38115498325946 | erot = 11.7690964633918 | epot = -71.6069684433846 | etot = -54.4567169967334 +310000 ekin = 5.27549820636478 | erot = 11.3394194656315 | epot = -71.0716346677326 | etot = -54.4567169957363 +311000 ekin = 5.22401044242898 | erot = 10.9405074525655 | epot = -70.6212348899484 | etot = -54.4567169949538 +312000 ekin = 5.22752009859842 | erot = 10.58378677297 | epot = -70.2680238659752 | etot = -54.4567169944068 +313000 ekin = 5.2855691102471 | erot = 10.278028711995 | epot = -70.0203148163729 | etot = -54.4567169941308 +314000 ekin = 5.39655367391449 | erot = 10.0287341725483 | epot = -69.8820048406328 | etot = -54.45671699417 +315000 ekin = 5.55776516265216 | erot = 9.83752336502832 | epot = -69.8520055222453 | etot = -54.4567169945648 +316000 ekin = 5.76535304575541 | erot = 9.7016458093175 | epot = -69.9237158504148 | etot = -54.4567169953418 +317000 ekin = 6.01426692501147 | erot = 9.61377206322875 | epot = -70.0847559847325 | etot = -54.4567169964923 +318000 ekin = 6.29825476428649 | erot = 9.56224828023903 | epot = -70.3172200424818 | etot = -54.4567169979563 +319000 ekin = 6.60999451535049 | erot = 9.5319755768407 | epot = -70.5986870918048 | etot = -54.4567169996136 +320000 ekin = 6.94141382334492 | erot = 9.50599899524184 | epot = -70.9041298198703 | etot = -54.4567170012835 +321000 ekin = 7.28420684012922 | erot = 9.46773994831762 | epot = -71.2086637911961 | etot = -54.4567170027492 +322000 ekin = 7.63049375596247 | erot = 9.40359379846618 | epot = -71.4908045582248 | etot = -54.4567170037962 +323000 ekin = 7.97350371439743 | erot = 9.30540350739528 | epot = -71.7356242260599 | etot = -54.4567170042672 +324000 ekin = 8.30812216471307 | erot = 9.17221603058585 | epot = -71.9370551994029 | etot = -54.456717004104 +325000 ekin = 8.63115493817483 | erot = 9.01082149334885 | epot = -72.0986934348921 | etot = -54.4567170033684 +326000 ekin = 8.94122829508797 | erot = 8.83486894707444 | epot = -72.2328142443922 | etot = -54.4567170022298 +327000 ekin = 9.23834163996081 | erot = 8.66273411451702 | epot = -72.3577927554029 | etot = -54.4567170009251 +328000 ekin = 9.52317541128336 | erot = 8.51461710980073 | epot = -72.4945095207944 | etot = -54.4567169997103 +329000 ekin = 9.79629908030493 | erot = 8.40945765597971 | epot = -72.6624737351001 | etot = -54.4567169988154 +330000 ekin = 10.0574197993294 | erot = 8.36217436292908 | epot = -72.8763111606755 | etot = -54.4567169984171 +331000 ekin = 10.3047815002041 | erot = 8.38155728442034 | epot = -73.1430557832487 | etot = -54.4567169986243 +332000 ekin = 10.5347934531664 | erot = 8.46897862472524 | epot = -73.4604890773601 | etot = -54.4567169994685 +333000 ekin = 10.7419525181473 | erot = 8.61799790190843 | epot = -73.8166674209546 | etot = -54.4567170008989 +334000 ekin = 10.9191228829944 | erot = 8.81492290907158 | epot = -74.1907627948314 | etot = -54.4567170027654 +335000 ekin = 11.0582310034198 | erot = 9.04039212108807 | epot = -74.5553401293301 | etot = -54.4567170048223 +336000 ekin = 11.1513905495672 | erot = 9.27198870540517 | epot = -74.880096261711 | etot = -54.4567170067386 +337000 ekin = 11.1923691999822 | erot = 9.48771814311757 | epot = -75.1368043512457 | etot = -54.4567170081459 +338000 ekin = 11.1781584914567 | erot = 9.66988639694834 | epot = -75.3047618971217 | etot = -54.4567170087167 +339000 ekin = 11.1102731632004 | erot = 9.80861367328644 | epot = -75.3756038447372 | etot = -54.4567170082504 +340000 ekin = 10.9953796290097 | erot = 9.90409604937516 | epot = -75.3561926851333 | etot = -54.4567170067484 +341000 ekin = 10.8449930881419 | erot = 9.96693425469746 | epot = -75.268644347256 | etot = -54.4567170044166 +342000 ekin = 10.6742553473784 | erot = 10.0163686561569 | epot = -75.1473410051493 | etot = -54.456717001614 +343000 ekin = 10.5000860602698 | erot = 10.0768729195906 | epot = -75.0336759786219 | etot = -54.4567169987615 +344000 ekin = 10.3391511438798 | erot = 10.1739718598944 | epot = -74.9698400000255 | etot = -54.4567169962514 +345000 ekin = 10.2060562002363 | erot = 10.3301918101587 | epot = -74.9929650047806 | etot = -54.4567169943855 +346000 ekin = 10.1120018691461 | erot = 10.5617784620028 | epot = -75.1304973245115 | etot = -54.4567169933625 +347000 ekin = 10.0639419677441 | erot = 10.8764329835346 | epot = -75.3970919445696 | etot = -54.456716993291 +348000 ekin = 10.0641555603058 | erot = 11.272025732448 | epot = -75.7928982869613 | etot = -54.4567169942075 +349000 ekin = 10.1101145524105 | erot = 11.7361477401435 | epot = -76.3029792886416 | etot = -54.4567169960877 +350000 ekin = 10.194582521887 | erot = 12.2464414545059 | epot = -76.8977409752301 | etot = -54.4567169988372 +351000 ekin = 10.3059767731321 | erot = 12.7718298178684 | epot = -77.5345235932654 | etot = -54.4567170022649 +352000 ekin = 10.4291136841201 | erot = 13.274913313952 | epot = -78.1607440041161 | etot = -54.456717006044 +353000 ekin = 10.5464827220696 | erot = 13.7157870243144 | epot = -78.7189867560916 | etot = -54.4567170097076 +354000 ekin = 10.6401081739569 | erot = 14.057229186967 | epot = -79.1540543736257 | etot = -54.4567170127017 +355000 ekin = 10.6938478547038 | erot = 14.2706326977498 | epot = -79.421197566951 | etot = -54.4567170144975 +356000 ekin = 10.6957117760349 | erot = 14.3414067966632 | epot = -79.4938355874434 | etot = -54.4567170147452 +357000 ekin = 10.6396104112845 | erot = 14.2722652226246 | epot = -79.3685926473052 | etot = -54.4567170133961 +358000 ekin = 10.5262520486628 | erot = 14.0832401802021 | epot = -79.0662092386956 | etot = -54.4567170098307 +359000 ekin = 10.3670012344496 | erot = 13.8092169878378 | epot = -78.6329352288622 | etot = -54.4567170065747 +360000 ekin = 10.1730345911639 | erot = 13.4915235481033 | epot = -78.1212751423934 | etot = -54.4567170031263 +361000 ekin = 9.95554687781761 | erot = 13.1714216600725 | epot = -77.5836855379417 | etot = -54.4567170000515 +362000 ekin = 9.72626696401673 | erot = 12.8843171182331 | epot = -77.0673010799944 | etot = -54.4567169977445 +363000 ekin = 9.49594699775478 | erot = 12.6552376501784 | epot = -76.6079016443334 | etot = -54.4567169964002 +364000 ekin = 9.27348051448134 | erot = 12.4966397003761 | epot = -76.226837210883 | etot = -54.4567169960255 +365000 ekin = 9.06556428138691 | erot = 12.408435956081 | epot = -75.9307172339611 | etot = -54.4567169964932 +366000 ekin = 8.87671568778686 | erot = 12.3798183116159 | epot = -75.7132509969826 | etot = -54.4567169975798 +367000 ekin = 8.70950256436292 | erot = 12.3923063931803 | epot = -75.5585259565717 | etot = -54.4567169990284 +368000 ekin = 8.56482533240977 | erot = 12.4233361953079 | epot = -75.4448785283144 | etot = -54.4567170005967 +369000 ekin = 8.44216266248821 | erot = 12.4496962572909 | epot = -75.3485759218773 | etot = -54.4567170020982 +370000 ekin = 8.33975827582798 | erot = 12.4502709028872 | epot = -75.2467461821219 | etot = -54.4567170034067 +371000 ekin = 8.25479796579994 | erot = 12.4078609325617 | epot = -75.1193759028063 | etot = -54.4567170044447 +372000 ekin = 8.1836687896195 | erot = 12.3101981041707 | epot = -74.9505838989413 | etot = -54.4567170051512 +373000 ekin = 8.12237120101005 | erot = 12.150469466894 | epot = -74.7295576733678 | etot = -54.4567170054638 +374000 ekin = 8.06677539354389 | erot = 11.9273562293618 | epot = -74.4508486283267 | etot = -54.456717005421 +375000 ekin = 8.01350111914578 | erot = 11.6453205219606 | epot = -74.1155386458777 | etot = -54.4567170047713 +376000 ekin = 7.96091572449109 | erot = 11.3149868234321 | epot = -73.7326195516342 | etot = -54.4567170037111 +377000 ekin = 7.90852881943222 | erot = 10.9517029979104 | epot = -73.3169488197141 | etot = -54.4567170023715 +378000 ekin = 7.85672904351673 | erot = 10.5738384909382 | epot = -72.8872845353939 | etot = -54.456717000939 +379000 ekin = 7.80630927768835 | erot = 10.2005458441792 | epot = -72.4635721214806 | etot = -54.456716999613 +380000 ekin = 7.75800079079379 | erot = 9.84945299077856 | epot = -72.0641707801124 | etot = -54.4567169985401 +381000 ekin = 7.71644600863279 | erot = 9.53800624562745 | epot = -71.7111692500986 | etot = -54.4567169958383 +382000 ekin = 7.68441527893159 | erot = 9.2783208983659 | epot = -71.4194531731883 | etot = -54.4567169958909 +383000 ekin = 7.65787566183791 | erot = 9.07303517127919 | epot = -71.1876278290995 | etot = -54.4567169959824 +384000 ekin = 7.63460910810437 | erot = 8.92241188986493 | epot = -71.0137379939128 | etot = -54.4567169959435 +385000 ekin = 7.61495351644065 | erot = 8.82611541869655 | epot = -70.8977859308194 | etot = -54.4567169956822 +386000 ekin = 7.60189486281627 | erot = 8.78441843695726 | epot = -70.8430302950001 | etot = -54.4567169952266 +387000 ekin = 7.6004189110324 | erot = 8.79838942462995 | epot = -70.8555253303877 | etot = -54.4567169947253 +388000 ekin = 7.61622683362077 | erot = 8.86894752211266 | epot = -70.9418913501425 | etot = -54.4567169944091 +389000 ekin = 7.65411397461101 | erot = 8.99508106939632 | epot = -71.1059120385254 | etot = -54.4567169945181 +390000 ekin = 7.71640194413762 | erot = 9.17181221608524 | epot = -71.3449311554783 | etot = -54.4567169952555 +391000 ekin = 7.80179289421792 | erot = 9.38846927313518 | epot = -71.6469791640467 | etot = -54.4567169966936 +392000 ekin = 7.90489667240656 | erot = 9.62803617098395 | epot = -71.9896498421597 | etot = -54.4567169987692 +393000 ekin = 8.01656398897941 | erot = 9.86778742621825 | epot = -72.3410684164707 | etot = -54.456717001273 +394000 ekin = 8.12500523168231 | erot = 10.0813107732258 | epot = -72.6630330087845 | etot = -54.4567170038763 +395000 ekin = 8.21751488333194 | erot = 10.2416672650839 | epot = -72.915899154609 | etot = -54.4567170061932 +396000 ekin = 8.28249369762926 | erot = 10.3253499492638 | epot = -73.0645606546967 | etot = -54.4567170078036 +397000 ekin = 8.31139266032575 | erot = 10.315944912881 | epot = -73.0840545817406 | etot = -54.4567170085339 +398000 ekin = 8.30021982541605 | erot = 10.206034771068 | epot = -72.9629716046318 | etot = -54.4567170081478 +399000 ekin = 8.25031816200888 | erot = 9.99940615795296 | epot = -72.7064413267651 | etot = -54.4567170068033 +400000 ekin = 8.16827445227822 | erot = 9.70970155030778 | epot = -72.3346930072165 | etot = -54.4567170046305 +401000 ekin = 8.06453103741756 | erot = 9.35834706106926 | epot = -71.8795951005915 | etot = -54.4567170021047 +402000 ekin = 7.95192509945215 | erot = 8.9720246874988 | epot = -71.3806667861483 | etot = -54.4567169991973 +403000 ekin = 7.84555125758116 | erot = 8.5797180293817 | epot = -70.8819862834035 | etot = -54.4567169964406 +404000 ekin = 7.76002341839185 | erot = 8.20898478879149 | epot = -70.4257252013545 | etot = -54.4567169941711 +405000 ekin = 7.7073293183604 | erot = 7.88377510171153 | epot = -70.04782141242 | etot = -54.4567169923481 +406000 ekin = 7.69678612080548 | erot = 7.62266799266178 | epot = -69.7761711045927 | etot = -54.4567169911254 +407000 ekin = 7.73513354697874 | erot = 7.43808993656983 | epot = -69.6299404740827 | etot = -54.4567169905341 +408000 ekin = 7.8257165724106 | erot = 7.33617130723373 | epot = -69.6186048702056 | etot = -54.4567169905613 +409000 ekin = 7.9684496970445 | erot = 7.31680539063865 | epot = -69.7419720788775 | etot = -54.4567169911943 +410000 ekin = 8.15983887505972 | erot = 7.37383443939713 | epot = -69.9903903068714 | etot = -54.4567169924145 +411000 ekin = 8.39302325865334 | erot = 7.4953976334531 | epot = -70.345137886285 | etot = -54.4567169941786 +412000 ekin = 8.65789214072952 | erot = 7.66460030904632 | epot = -70.7792094461696 | etot = -54.4567169963938 +413000 ekin = 8.94143674964152 | erot = 7.86072523711258 | epot = -71.2588789856408 | etot = -54.4567169988867 +414000 ekin = 9.2285627397849 | erot = 8.06118997496099 | epot = -71.7464697161277 | etot = -54.4567170013818 +415000 ekin = 9.50353222597935 | erot = 8.24426927837358 | epot = -72.2045185078814 | etot = -54.4567170035285 +416000 ekin = 9.75196200032584 | erot = 8.3922487405301 | epot = -72.6009277458387 | etot = -54.4567170049828 +417000 ekin = 9.96294493861504 | erot = 8.4942852221574 | epot = -72.9139471663141 | etot = -54.4567170055416 +418000 ekin = 10.1306180934849 | erot = 8.54795226111009 | epot = -73.1352873597258 | etot = -54.4567170051309 +419000 ekin = 10.2546096453467 | erot = 8.55936156101576 | epot = -73.2706882103111 | etot = -54.4567170039486 +420000 ekin = 10.3392413847909 | erot = 8.5415094684924 | epot = -73.3374678555834 | etot = -54.4567170023001 +421000 ekin = 10.3918587231878 | erot = 8.51150598433204 | epot = -73.3600817080286 | etot = -54.4567170005087 +422000 ekin = 10.420878514384 | erot = 8.48778665542919 | epot = -73.3653821686562 | etot = -54.456716998843 +423000 ekin = 10.434035033694 | erot = 8.48770021699399 | epot = -73.3784522482256 | etot = -54.4567169975376 +424000 ekin = 10.4370437707889 | erot = 8.52571262941259 | epot = -73.4194733968352 | etot = -54.4567169966337 +425000 ekin = 10.4323779106206 | erot = 8.61252848638848 | epot = -73.5016237919832 | etot = -54.4567173949741 +426000 ekin = 10.102769114069 | erot = 8.3108489099065 | epot = -72.8703349960252 | etot = -54.4567169720496 +427000 ekin = 10.5737761012436 | erot = 8.79661991597064 | epot = -73.8271134052581 | etot = -54.4567173880439 +428000 ekin = 10.6073086148571 | erot = 9.02815734229429 | epot = -74.0921832808582 | etot = -54.4567173237068 +429000 ekin = 10.5962992474403 | erot = 9.29502326253689 | epot = -74.3480398354735 | etot = -54.4567173254963 +430000 ekin = 10.5389640746102 | erot = 9.58950094092139 | epot = -74.5851823430198 | etot = -54.4567173274882 +431000 ekin = 10.424560070762 | erot = 9.89254945457633 | epot = -74.7738268547395 | etot = -54.4567173294012 +432000 ekin = 10.2456183701252 | erot = 10.1831375483455 | epot = -74.8854732493789 | etot = -54.4567173309082 +433000 ekin = 10.0001839880952 | erot = 10.4408608802982 | epot = -74.8977622000937 | etot = -54.4567173317003 +434000 ekin = 9.69355282026506 | erot = 10.6487620299475 | epot = -74.7990321817772 | etot = -54.4567173315646 +435000 ekin = 9.33897175582479 | erot = 10.7957385369256 | epot = -74.5914276232058 | etot = -54.4567173304554 +436000 ekin = 8.95691803308959 | erot = 10.8779295163446 | epot = -74.2915648779558 | etot = -54.4567173285216 +437000 ekin = 8.57292089770475 | erot = 10.8987288383945 | epot = -73.9283670621729 | etot = -54.4567173260737 +438000 ekin = 8.21432291140729 | erot = 10.8675107992394 | epot = -73.5385510341416 | etot = -54.4567173234949 +439000 ekin = 7.90671191649818 | erot = 10.7975744645327 | epot = -73.1610037021698 | etot = -54.4567173211389 +440000 ekin = 7.67083057757437 | erot = 10.704001256365 | epot = -72.8315491531841 | etot = -54.4567173192447 +441000 ekin = 7.52056261879319 | erot = 10.6019893788256 | epot = -72.5792693155341 | etot = -54.4567173179153 +442000 ekin = 7.46221677066932 | erot = 10.5058719364384 | epot = -72.4248060242437 | etot = -54.456717317136 +443000 ekin = 7.49495713473312 | erot = 10.4286506059643 | epot = -72.3803250575354 | etot = -54.456717316838 +444000 ekin = 7.61199665329081 | erot = 10.3816668192493 | epot = -72.4503807894868 | etot = -54.4567173169467 +445000 ekin = 7.80212113163771 | erot = 10.3740565458196 | epot = -72.6328949948784 | etot = -54.4567173174211 +446000 ekin = 8.05121208711611 | erot = 10.4118503345054 | epot = -72.9197797398638 | etot = -54.4567173182423 +447000 ekin = 8.34364339005653 | erot = 10.4968771153949 | epot = -73.2972378248907 | etot = -54.4567173194392 +448000 ekin = 8.66325116931131 | erot = 10.625662516794 | epot = -73.7456310070801 | etot = -54.4567173209747 +449000 ekin = 8.99432108685695 | erot = 10.7889809207854 | epot = -74.2400193304181 | etot = -54.4567173227757 +450000 ekin = 9.32245948923829 | erot = 10.9722541224504 | epot = -74.751430936397 | etot = -54.4567173247083 +451000 ekin = 9.63536145904856 | erot = 11.156898532641 | epot = -75.2489773182818 | etot = -54.4567173265923 +452000 ekin = 9.92347885289157 | erot = 11.3224562063112 | epot = -75.7026523874263 | etot = -54.4567173282236 +453000 ekin = 10.1805354635941 | erot = 11.4491361056663 | epot = -76.0863888986956 | etot = -54.4567173294351 +454000 ekin = 10.4037376220791 | erot = 11.5201500068692 | epot = -76.3806049590792 | etot = -54.4567173301309 +455000 ekin = 10.5935799379761 | erot = 11.5233605384503 | epot = -76.5736578067353 | etot = -54.4567173303089 +456000 ekin = 10.7532157912851 | erot = 11.4519857883943 | epot = -76.6619189097318 | etot = -54.4567173300525 +457000 ekin = 10.8874528211754 | erot = 11.3044013916463 | epot = -76.6485715423183 | etot = -54.4567173294966 +458000 ekin = 11.001535672013 | erot = 11.0833330749799 | epot = -76.5415860757935 | etot = -54.4567173288006 +459000 ekin = 11.0999386292817 | erot = 10.7947718565368 | epot = -76.3514278139082 | etot = -54.4567173280897 +460000 ekin = 11.1853921968857 | erot = 10.4469386378857 | epot = -76.0890481622364 | etot = -54.456717327465 +461000 ekin = 11.2582527529505 | erot = 10.0494375630704 | epot = -75.7644076429835 | etot = -54.4567173269627 +462000 ekin = 11.3163535530699 | erot = 9.61273056585407 | epot = -75.3858014455075 | etot = -54.4567173265835 +463000 ekin = 11.3552901634218 | erot = 9.1478274108088 | epot = -74.959834900532 | etot = -54.4567173263014 +464000 ekin = 11.3690501275205 | erot = 8.66606699696608 | epot = -74.4918344505474 | etot = -54.4567173260608 +465000 ekin = 11.3509395537084 | erot = 8.17907283457056 | epot = -73.9867297140534 | etot = -54.4567173257744 +466000 ekin = 11.2946941726397 | erot = 7.69877194993406 | epot = -73.4501834479707 | etot = -54.4567173253969 +467000 ekin = 11.1954789031865 | erot = 7.23723472359684 | epot = -72.889430951676 | etot = -54.4567173248926 +468000 ekin = 11.0507711892589 | erot = 6.80628316339318 | epot = -72.3137716769111 | etot = -54.456717324259 +469000 ekin = 10.8610622879329 | erot = 6.41684853511032 | epot = -71.7346281465611 | etot = -54.4567173235179 +470000 ekin = 10.6303293037452 | erot = 6.07816222727495 | epot = -71.1652088537213 | etot = -54.4567173227011 +471000 ekin = 10.3662986164649 | erot = 5.79695153505929 | epot = -70.6199674733634 | etot = -54.4567173218392 +472000 ekin = 10.0804738216169 | erot = 5.57685091063635 | epot = -70.1140420532125 | etot = -54.4567173209592 +473000 ekin = 9.78780661767614 | erot = 5.41818349563098 | epot = -69.6627074333982 | etot = -54.4567173200911 +474000 ekin = 9.50580460754672 | erot = 5.31815275508718 | epot = -69.2806746819342 | etot = -54.4567173193003 +475000 ekin = 9.25291327929457 | erot = 5.27138134030385 | epot = -68.9810119382783 | etot = -54.4567173186798 +476000 ekin = 9.04625597797249 | erot = 5.27069575628468 | epot = -68.773669052586 | etot = -54.4567173183288 +477000 ekin = 8.89916818083064 | erot = 5.30806481991686 | epot = -68.6639503190668 | etot = -54.4567173183193 +478000 ekin = 8.81917608291934 | erot = 5.37558721489192 | epot = -68.6514806164727 | etot = -54.4567173186615 +479000 ekin = 8.80688801078544 | erot = 5.46634570345682 | epot = -68.729951033573 | etot = -54.4567173193307 +480000 ekin = 8.85595772732357 | erot = 5.57491529290513 | epot = -68.8875903404655 | etot = -54.4567173202368 +481000 ekin = 8.9542741130118 | erot = 5.69752640400347 | epot = -69.108517838353 | etot = -54.4567173213377 +482000 ekin = 9.0851963959233 | erot = 5.83169305185317 | epot = -69.3736067703566 | etot = -54.4567173225801 +483000 ekin = 9.22914118620107 | erot = 5.97559221268723 | epot = -69.6614507227971 | etot = -54.4567173239088 +484000 ekin = 9.3652821454577 | erot = 6.12746790494848 | epot = -69.9494673756554 | etot = -54.4567173252492 +485000 ekin = 9.47329519940104 | erot = 6.28524325030241 | epot = -70.2152557762067 | etot = -54.4567173265033 +486000 ekin = 9.53507247962912 | erot = 6.44644236438812 | epot = -70.4382321715783 | etot = -54.4567173275611 +487000 ekin = 9.53625700454616 | erot = 6.60839833383176 | epot = -70.6013726667003 | etot = -54.4567173283224 +488000 ekin = 9.46740386001155 | erot = 6.7686126489044 | epot = -70.692733837639 | etot = -54.456717328723 +489000 ekin = 9.32459963448959 | erot = 6.92506407616445 | epot = -70.7063810394037 | etot = -54.4567173287496 +490000 ekin = 9.10947948779674 | erot = 7.07631880463358 | epot = -70.642515620872 | etot = -54.4567173284416 +491000 ekin = 8.82889148608559 | erot = 7.22129660537944 | epot = -70.5069054189546 | etot = -54.4567173274895 +492000 ekin = 8.4962875622067 | erot = 7.35787986415986 | epot = -70.3108847533115 | etot = -54.456717326945 +493000 ekin = 8.12488660028817 | erot = 7.48347573766635 | epot = -70.0650796642411 | etot = -54.4567173262866 +494000 ekin = 7.72897177736132 | erot = 7.59497930547726 | epot = -69.7806684084012 | etot = -54.4567173255626 +495000 ekin = 7.32471897790911 | erot = 7.68843463889095 | epot = -69.469870936463 | etot = -54.4567173196629 +496000 ekin = 6.87941085033666 | erot = 7.73484184190264 | epot = -69.0709701954428 | etot = -54.4567175032035 +497000 ekin = 6.10739678417312 | erot = 7.42313588089451 | epot = -67.9872498480863 | etot = -54.4567171830187 +498000 ekin = 6.8219211726194 | erot = 7.452484020774 | epot = -68.7311226730858 | etot = -54.4567174796924 +499000 ekin = 6.94584861699242 | erot = 7.49830975479282 | epot = -68.9008757168133 | etot = -54.456717345028 +500000 ekin = 6.96878886920507 | erot = 7.49013442211219 | epot = -68.9156406384771 | etot = -54.4567173471599 +501000 ekin = 7.01883264694271 | erot = 7.44447241972525 | epot = -68.9200224127091 | etot = -54.4567173460412 +502000 ekin = 7.10336336312501 | erot = 7.36823892373933 | epot = -68.9283196315699 | etot = -54.4567173447056 +503000 ekin = 7.2289928990578 | erot = 7.27372377747254 | epot = -68.9594340197928 | etot = -54.4567173432625 +504000 ekin = 7.4005994068373 | erot = 7.17755657732697 | epot = -69.0348733260256 | etot = -54.4567173418614 +505000 ekin = 7.62076916489943 | erot = 7.09828995867377 | epot = -69.1757764642378 | etot = -54.4567173406646 +506000 ekin = 7.88922231362651 | erot = 7.05443045706273 | epot = -69.4003701105027 | etot = -54.4567173398134 +507000 ekin = 8.20252308360148 | erot = 7.06244306986031 | epot = -69.7216834928712 | etot = -54.4567173394094 +508000 ekin = 8.55418648389005 | erot = 7.13501434822763 | epot = -70.1459181716127 | etot = -54.456717339495 +509000 ekin = 8.93520489703948 | erot = 7.27978431320932 | epot = -70.6717065503033 | etot = -54.4567173400545 +510000 ekin = 9.33488714865777 | erot = 7.49865655844548 | epot = -71.2902610481323 | etot = -54.4567173410291 +511000 ekin = 9.74177952549099 | erot = 7.7876981022302 | epot = -71.9861949700651 | etot = -54.4567173423439 +512000 ekin = 10.1443709695663 | erot = 8.13755539116802 | epot = -72.7386437046674 | etot = -54.456717343933 +513000 ekin = 10.5313274213558 | erot = 8.5342579999187 | epot = -73.5223027670323 | etot = -54.4567173457578 +514000 ekin = 10.8911959115654 | erot = 8.96029115458747 | epot = -74.3082044139355 | etot = -54.4567173477827 +515000 ekin = 11.2118380805567 | erot = 9.39590833077182 | epot = -75.0644637612635 | etot = -54.456717349935 +516000 ekin = 11.4801433363293 | erot = 9.82076307115846 | epot = -75.7576237595405 | etot = -54.4567173520528 +517000 ekin = 11.6825679425294 | erot = 10.2159470150834 | epot = -76.3552323114897 | etot = -54.4567173538768 +518000 ekin = 11.8066633107561 | erot = 10.5663069186954 | epot = -76.8296875845688 | etot = -54.4567173551172 +519000 ekin = 11.8431596193449 | erot = 10.8625837428753 | epot = -77.1624607177696 | etot = -54.4567173555494 +520000 ekin = 11.7878285859662 | erot = 11.1027186624689 | epot = -77.3472646035601 | etot = -54.456717355125 +521000 ekin = 11.6422563220656 | erot = 11.2918969270452 | epot = -77.3908706030577 | etot = -54.4567173539469 +522000 ekin = 11.4135745678826 | erot = 11.4412270159144 | epot = -77.3115189360506 | etot = -54.4567173522537 +523000 ekin = 11.1132889182013 | erot = 11.565401362665 | epot = -77.1354076312099 | etot = -54.4567173503435 +524000 ekin = 10.7556171647493 | erot = 11.6798233409133 | epot = -76.89215785419 | etot = -54.4567173485274 +525000 ekin = 10.3557495856454 | erot = 11.7976048718282 | epot = -76.6100718045622 | etot = -54.4567173470886 +526000 ekin = 9.92830200952678 | erot = 11.9267761658672 | epot = -76.3117955216386 | etot = -54.4567173462447 +527000 ekin = 9.4861760916393 | erot = 12.0681058739526 | epot = -76.0109993116997 | etot = -54.4567173461077 +528000 ekin = 9.04001720130084 | erot = 12.2139837697124 | epot = -75.7107183176547 | etot = -54.4567173466414 +529000 ekin = 8.59838558982515 | erot = 12.3488494507761 | epot = -75.4039523882436 | etot = -54.4567173476424 +530000 ekin = 8.16860222530235 | erot = 12.4514559330934 | epot = -75.0767755071576 | etot = -54.4567173487618 +531000 ekin = 7.75801650618655 | erot = 12.4988074604703 | epot = -74.7135413162482 | etot = -54.4567173495913 +532000 ekin = 7.37526556650152 | erot = 12.4710301212426 | epot = -74.3030130375125 | etot = -54.4567173497683 +533000 ekin = 7.03105781111155 | erot = 12.355970528863 | epot = -73.8437456890665 | etot = -54.4567173490919 +534000 ekin = 6.73815971498395 | erot = 12.1522682791501 | epot = -73.3471453417086 | etot = -54.4567173475745 +535000 ekin = 6.51053456919657 | erot = 11.8701146968309 | epot = -72.8373666114534 | etot = -54.456717345426 +536000 ekin = 6.36183924354587 | erot = 11.5296683851323 | epot = -72.348224971669 | etot = -54.4567173429908 +537000 ekin = 6.30361425977092 | erot = 11.1591555752721 | epot = -71.9194871756111 | etot = -54.4567173405681 +538000 ekin = 6.34347309062687 | erot = 10.7899247971594 | epot = -71.5901152265502 | etot = -54.456717338764 +539000 ekin = 6.48353756609274 | erot = 10.448864772999 | epot = -71.3891196768483 | etot = -54.4567173377565 +540000 ekin = 6.71929044884142 | erot = 10.1573936013011 | epot = -71.3334013878978 | etot = -54.4567173377553 +541000 ekin = 7.03900384377628 | erot = 9.92878251409714 | epot = -71.4245036967232 | etot = -54.4567173388497 +542000 ekin = 7.42390727691472 | erot = 9.76658171325418 | epot = -71.6472063311494 | etot = -54.4567173409805 +543000 ekin = 7.84922333880294 | erot = 9.66443151246169 | epot = -71.9703721951897 | etot = -54.4567173439251 +544000 ekin = 8.28608576855171 | erot = 9.60741387125949 | epot = -72.3502169871298 | etot = -54.4567173473186 +545000 ekin = 8.70416168565093 | erot = 9.5748381917973 | epot = -72.7357172281471 | etot = -54.4567173506988 +546000 ekin = 9.07464757513591 | erot = 9.54408103804464 | epot = -73.0754459667738 | etot = -54.4567173535932 +547000 ekin = 9.3731666291265 | erot = 9.49472293137369 | epot = -73.3246069161143 | etot = -54.4567173556141 +548000 ekin = 9.58208685808983 | erot = 9.41206012908931 | epot = -73.450864343719 | etot = -54.4567173565398 +549000 ekin = 9.69189882138825 | erot = 9.2892089381751 | epot = -73.4378251159085 | etot = -54.4567173563452 +550000 ekin = 9.70150390326669 | erot = 9.12788542700221 | epot = -73.2861066853078 | etot = -54.4567173550388 +551000 ekin = 9.61749941014082 | erot = 8.93692851360498 | epot = -73.0111452769413 | etot = -54.4567173531955 +552000 ekin = 9.45272119087804 | erot = 8.7288749611758 | epot = -72.6383135030083 | etot = -54.4567173509545 +553000 ekin = 9.22440824207828 | erot = 8.51841746658326 | epot = -72.199543057248 | etot = -54.4567173485864 +554000 ekin = 8.95232614946946 | erot = 8.32031677004921 | epot = -71.7293602658114 | etot = -54.4567173462927 +555000 ekin = 8.65710798386219 | erot = 8.14801655131682 | epot = -71.2618418793792 | etot = -54.4567173442002 +556000 ekin = 8.35889174137027 | erot = 8.01297313100488 | epot = -70.8285822147525 | etot = -54.4567173423774 +557000 ekin = 8.07627835317248 | erot = 7.92452278401225 | epot = -70.4575184780337 | etot = -54.456717340849 +558000 ekin = 7.82557556425423 | erot = 7.89005526871244 | epot = -70.1723481725976 | etot = -54.4567173396309 +559000 ekin = 7.62022949923433 | erot = 7.9151997742857 | epot = -69.9921466122684 | etot = -54.4567173387483 +560000 ekin = 7.47037167198336 | erot = 8.00382469731386 | epot = -69.9309137075372 | etot = -54.45671733824 +561000 ekin = 7.3824437430579 | erot = 8.1577660602575 | epot = -69.9969271414742 | etot = -54.4567173381588 +562000 ekin = 7.35891939627435 | erot = 8.37634747918822 | epot = -70.1919842140091 | etot = -54.4567173385465 +563000 ekin = 7.39821090242522 | erot = 8.65591018978209 | epot = -70.5108384316117 | etot = -54.4567173394044 +564000 ekin = 7.49490249873523 | erot = 8.98967393472835 | epot = -70.9412937741221 | etot = -54.4567173406586 +565000 ekin = 7.64044839043029 | erot = 9.3684279189398 | epot = -71.4655936514438 | etot = -54.4567173420737 +566000 ekin = 7.82436206842929 | erot = 9.78146009418592 | epot = -72.0625395062585 | etot = -54.4567173436433 +567000 ekin = 8.03570817671654 | erot = 10.2171991122977 | epot = -72.7096246341256 | etot = -54.4567173451114 +568000 ekin = 8.26450258147394 | erot = 10.6646881726335 | epot = -73.3859081005311 | etot = -54.4567173464237 +569000 ekin = 8.50263013239494 | erot = 11.1136558316471 | epot = -74.0730033116448 | etot = -54.4567173476028 +570000 ekin = 8.74345958959075 | erot = 11.5533265255301 | epot = -74.7535034642607 | etot = -54.4567173491399 +571000 ekin = 8.98083952020821 | erot = 11.9715855040633 | epot = -75.4091423755824 | etot = -54.4567173513109 +572000 ekin = 9.20828931136966 | erot = 12.3553438318268 | epot = -76.0203504955519 | etot = -54.4567173523555 +573000 ekin = 9.42090854110721 | erot = 12.6948199769556 | epot = -76.5724458709036 | etot = -54.4567173528408 +574000 ekin = 9.61857732717745 | erot = 12.9876096044057 | epot = -77.0629042836973 | etot = -54.4567173521141 +575000 ekin = 9.80559233525979 | erot = 13.2418166844513 | epot = -77.5041263702044 | etot = -54.4567173504934 +576000 ekin = 9.99035771755662 | erot = 13.4731869806674 | epot = -77.9202620466551 | etot = -54.4567173484311 +577000 ekin = 10.1835632722247 | erot = 13.700252686708 | epot = -78.3405333056113 | etot = -54.4567173466786 +578000 ekin = 10.395375100666 | erot = 13.9378911113993 | epot = -78.7899835575509 | etot = -54.4567173454857 +579000 ekin = 10.6324997791282 | erot = 14.1944325431012 | epot = -79.2836496675446 | etot = -54.4567173453152 +580000 ekin = 10.895796940664 | erot = 14.4694129346651 | epot = -79.8219272216207 | etot = -54.4567173462917 +581000 ekin = 11.1787341118753 | erot = 14.7532777796984 | epot = -80.3887292399888 | etot = -54.4567173484151 +582000 ekin = 11.466833292332 | erot = 15.0284724124371 | epot = -80.9520230561641 | etot = -54.4567173513951 +583000 ekin = 11.7383428294357 | erot = 15.2728618931496 | epot = -81.4679220774621 | etot = -54.4567173548768 +584000 ekin = 11.9664778295303 | erot = 15.4633320551032 | epot = -81.8865272429157 | etot = -54.4567173582823 +585000 ekin = 12.1233962794696 | erot = 15.5801019753539 | epot = -82.1602156157369 | etot = -54.4567173609133 +586000 ekin = 12.1854288034105 | erot = 15.6113292070309 | epot = -82.2534753725822 | etot = -54.4567173621408 +587000 ekin = 12.1382875982287 | erot = 15.5565429926688 | epot = -82.1515479525323 | etot = -54.4567173616348 +588000 ekin = 11.9805672635908 | erot = 15.4274086012425 | epot = -81.8646932243601 | etot = -54.4567173595268 +589000 ekin = 11.7241953475014 | erot = 15.2450549080848 | epot = -81.4259676119825 | etot = -54.4567173563962 +590000 ekin = 11.3915332486304 | erot = 15.0345988268882 | epot = -80.8828494285741 | etot = -54.4567173530556 +591000 ekin = 11.0101533181064 | erot = 14.8188164822634 | epot = -80.2856871505942 | etot = -54.4567173502244 +592000 ekin = 10.6073077807329 | erot = 14.6133535707874 | epot = -79.6773786997805 | etot = -54.4567173482602 +593000 ekin = 10.2061141300746 | erot = 14.4250491600689 | epot = -79.0878806372491 | etot = -54.4567173471056 +594000 ekin = 9.8243391782238 | erot = 14.2531987869314 | epot = -78.534255311642 | etot = -54.4567173464868 +595000 ekin = 9.47512062808258 | erot = 14.0920125306519 | epot = -78.0238505049153 | etot = -54.4567173461808 +596000 ekin = 9.16819158314277 | erot = 13.9323441617422 | epot = -77.5572530910253 | etot = -54.4567173461403 +597000 ekin = 8.91059203427263 | erot = 13.7621053819225 | epot = -77.1294147626067 | etot = -54.4567173464115 +598000 ekin = 8.7067730827948 | erot = 13.5663641000571 | epot = -76.7298545298322 | etot = -54.4567173469804 +599000 ekin = 8.55852376879638 | erot = 13.3285545478083 | epot = -76.3437956642939 | etot = -54.4567173476893 +600000 ekin = 8.46506569146732 | erot = 13.0361676653363 | epot = -75.957950704708 | etot = -54.4567173479044 +601000 ekin = 8.42303295999629 | erot = 12.6870523997733 | epot = -75.5668027085597 | etot = -54.4567173487902 +602000 ekin = 8.42685459628099 | erot = 12.2732861398469 | epot = -75.1568580851668 | etot = -54.4567173490389 +603000 ekin = 8.46950143052246 | erot = 11.797057152529 | epot = -74.7232759317285 | etot = -54.4567173486771 +604000 ekin = 8.54270518563639 | erot = 11.2713924783248 | epot = -74.2708150118271 | etot = -54.4567173478659 +605000 ekin = 8.6372873366298 | erot = 10.7173462217388 | epot = -73.81135090518 | etot = -54.4567173468114 +606000 ekin = 8.74373801577756 | erot = 10.1602725630418 | epot = -73.3607279245054 | etot = -54.456717345686 +607000 ekin = 8.85303389946066 | erot = 9.62621357889553 | epot = -72.9359648229882 | etot = -54.456717344632 +608000 ekin = 8.95757126306202 | erot = 9.13896619785316 | epot = -72.5532548046045 | etot = -54.4567173436894 +609000 ekin = 9.05196680864353 | erot = 8.71829532643352 | epot = -72.2269794780304 | etot = -54.4567173429533 +610000 ekin = 9.13352888579933 | erot = 8.37856547529385 | epot = -71.9688117034023 | etot = -54.4567173423091 +611000 ekin = 9.20215106470486 | erot = 8.12901246860289 | epot = -71.7878808752354 | etot = -54.4567173419276 +612000 ekin = 9.25956583878083 | erot = 7.97314000871177 | epot = -71.6894231893825 | etot = -54.4567173418899 +613000 ekin = 9.30811487221598 | erot = 7.90851279250858 | epot = -71.6733450070229 | etot = -54.4567173422983 +614000 ekin = 9.34927530412252 | erot = 7.92684519060762 | epot = -71.7328378379656 | etot = -54.4567173432355 +615000 ekin = 9.38237013823359 | erot = 8.01433182907842 | epot = -71.8534193119359 | etot = -54.4567173446239 +616000 ekin = 9.40383195120778 | erot = 8.15304439800148 | epot = -72.0135936957659 | etot = -54.4567173465567 +617000 ekin = 9.40773875972861 | erot = 8.32048130516021 | epot = -72.1849374136101 | etot = -54.4567173487212 +618000 ekin = 9.38718282197416 | erot = 8.49205380139463 | epot = -72.3359539741626 | etot = -54.4567173507938 +619000 ekin = 9.33634137208887 | erot = 8.64410576159845 | epot = -72.4371644860946 | etot = -54.4567173524073 +620000 ekin = 9.25274239709628 | erot = 8.75706693535131 | epot = -72.4665266856836 | etot = -54.456717353236 +621000 ekin = 9.13908734782551 | erot = 8.81838549167825 | epot = -72.4141901925815 | etot = -54.4567173530778 +622000 ekin = 9.00413159187232 | erot = 8.82453847241603 | epot = -72.2853874161967 | etot = -54.4567173519084 +623000 ekin = 8.86237387264741 | erot = 8.7815904437476 | epot = -72.100681665748 | etot = -54.456717349353 +624000 ekin = 8.73233250271996 | erot = 8.70601363408245 | epot = -71.8950634838493 | etot = -54.4567173470468 +625000 ekin = 8.63352260272379 | erot = 8.61836006913258 | epot = -71.7086000163641 | etot = -54.4567173445077 +626000 ekin = 8.58515687060557 | erot = 8.54022417073196 | epot = -71.5820983834407 | etot = -54.4567173421031 +627000 ekin = 8.60386594899659 | erot = 8.49340879469285 | epot = -71.5539920838688 | etot = -54.4567173401793 +628000 ekin = 8.7012527296389 | erot = 8.49697729760367 | epot = -71.6549473663074 | etot = -54.4567173390648 +629000 ekin = 8.88211046285069 | erot = 8.5641034304371 | epot = -71.9029312321927 | etot = -54.4567173389049 +630000 ekin = 9.14246131283763 | erot = 8.70144773180668 | epot = -72.300626384512 | etot = -54.4567173398677 +631000 ekin = 9.46837458093943 | erot = 8.90764779898328 | epot = -72.8327397225162 | etot = -54.4567173425934 +632000 ekin = 9.83312177173637 | erot = 9.17246776667656 | epot = -73.4623068842293 | etot = -54.4567173458164 +633000 ekin = 10.2047873751213 | erot = 9.47797241849136 | epot = -74.1394771430748 | etot = -54.4567173494621 +634000 ekin = 10.5489934613266 | erot = 9.80262636497442 | epot = -74.8083371791868 | etot = -54.4567173528857 +635000 ekin = 10.8335202630288 | erot = 10.125865527331 | epot = -75.4161031457917 | etot = -54.4567173554318 +636000 ekin = 11.0335668276709 | erot = 10.4324958345062 | epot = -75.9227800187378 | etot = -54.4567173565607 +637000 ekin = 11.1356918483499 | erot = 10.715848515948 | epot = -76.3082577206512 | etot = -54.4567173563533 +638000 ekin = 11.1388069575963 | erot = 10.9775008619026 | epot = -76.573025174505 | etot = -54.456717355006 +639000 ekin = 11.0524003327436 | erot = 11.2253769821821 | epot = -76.7344946679223 | etot = -54.4567173529966 +640000 ekin = 10.8928630382816 | erot = 11.4709640829692 | epot = -76.8205444720415 | etot = -54.4567173507906 +641000 ekin = 10.6795161167761 | erot = 11.7265694567109 | epot = -76.8628029221936 | etot = -54.4567173487066 +642000 ekin = 10.431652152028 | erot = 12.0033863745235 | epot = -76.8917558734979 | etot = -54.4567173469463 +643000 ekin = 10.1667694779383 | erot = 12.3102216339995 | epot = -76.9337084574531 | etot = -54.4567173455153 +644000 ekin = 9.90007447739006 | erot = 12.6530565857471 | epot = -77.009848407728 | etot = -54.4567173445908 +645000 ekin = 9.64408802626263 | erot = 13.0333521361078 | epot = -77.1341575065431 | etot = -54.4567173441727 +646000 ekin = 9.40846495824295 | erot = 13.4468842705586 | epot = -77.3120665731202 | etot = -54.4567173443187 +647000 ekin = 9.20006047028955 | erot = 13.8841334486512 | epot = -77.5409112640701 | etot = -54.4567173451294 +648000 ekin = 9.02208271234192 | erot = 14.3287870732403 | epot = -77.8075871322004 | etot = -54.4567173466181 +649000 ekin = 8.87371560220482 | erot = 14.7582675570506 | epot = -78.0887005080238 | etot = -54.4567173487684 +650000 ekin = 8.74973394437183 | erot = 15.1446190956538 | epot = -78.3510703915072 | etot = -54.4567173514816 +651000 ekin = 8.64055354280855 | erot = 15.4561976746668 | epot = -78.5534685720271 | etot = -54.4567173545518 +652000 ekin = 8.53295942949864 | erot = 15.6603023870304 | epot = -78.649979174163 | etot = -54.456717357634 +653000 ekin = 8.41177726197952 | erot = 15.726842939348 | epot = -78.5953375615667 | etot = -54.4567173602391 +654000 ekin = 8.26255435902931 | erot = 15.63291856528 | epot = -78.3521902861158 | etot = -54.4567173618065 +655000 ekin = 8.07486030841898 | erot = 15.3675533060676 | epot = -77.8991309763139 | etot = -54.4567173618274 +656000 ekin = 7.85584872993325 | erot = 14.9356063836777 | epot = -77.248172899955 | etot = -54.456717786344 +657000 ekin = 6.26705400187039 | erot = 14.5624207623999 | epot = -75.2861920811979 | etot = -54.4567173169276 +658000 ekin = 6.04203621444953 | erot = 14.8338374902579 | epot = -75.3325912844764 | etot = -54.4567175797689 +659000 ekin = 6.38626397398244 | erot = 14.3789536735541 | epot = -75.2219349118071 | etot = -54.4567172642705 +660000 ekin = 6.5182532339776 | erot = 13.6086452150087 | epot = -74.5836157135098 | etot = -54.4567172645234 +661000 ekin = 6.66109617845102 | erot = 12.8240798503781 | epot = -73.9418932898926 | etot = -54.4567172610634 +662000 ekin = 6.81858404115184 | erot = 12.0684544028029 | epot = -73.3437557024629 | etot = -54.4567172585082 +663000 ekin = 6.99165023052044 | erot = 11.3761522151831 | epot = -72.8245197026858 | etot = -54.4567172569822 +664000 ekin = 7.17719978230657 | erot = 10.7706097932657 | epot = -72.4045268320594 | etot = -54.4567172564871 +665000 ekin = 7.36750072100346 | erot = 10.2650050778807 | epot = -72.0892230556958 | etot = -54.4567172568117 +666000 ekin = 7.55090853135322 | erot = 9.86588701349086 | epot = -71.8735128030468 | etot = -54.4567172582027 +667000 ekin = 7.71548675043945 | erot = 9.56433968483975 | epot = -71.7365436952498 | etot = -54.4567172599706 +668000 ekin = 7.84942783246737 | erot = 9.34349379628263 | epot = -71.6496388907829 | etot = -54.4567172620329 +669000 ekin = 7.94275892172798 | erot = 9.18157787770468 | epot = -71.5810540633774 | etot = -54.4567172639448 +670000 ekin = 7.98895216682213 | erot = 9.0554441907046 | epot = -71.5011136229651 | etot = -54.4567172654384 +671000 ekin = 7.98617320847965 | erot = 8.94354459269314 | epot = -71.3864350674871 | etot = -54.4567172663143 +672000 ekin = 7.93791523096266 | erot = 8.82829898981495 | epot = -71.2229314872527 | etot = -54.4567172664751 +673000 ekin = 7.85355743595451 | erot = 8.69824309780591 | epot = -71.0085177991649 | etot = -54.4567172654045 +674000 ekin = 7.74778223221068 | erot = 8.54905666591076 | epot = -70.7535561623749 | etot = -54.4567172642534 +675000 ekin = 7.63634833352537 | erot = 8.38135292477012 | epot = -70.4744185210927 | etot = -54.4567172627972 +676000 ekin = 7.53516290999972 | erot = 8.20022759715558 | epot = -70.1921077684618 | etot = -54.4567172613065 +677000 ekin = 7.45794951913446 | erot = 8.01347239993289 | epot = -69.9281391793291 | etot = -54.4567172602618 +678000 ekin = 7.41073692376308 | erot = 7.82731022276803 | epot = -69.6947644060943 | etot = -54.4567172595631 +679000 ekin = 7.39569395416424 | erot = 7.64806661290669 | epot = -69.5004778263204 | etot = -54.4567172592495 +680000 ekin = 7.41151846312342 | erot = 7.4835380650913 | epot = -69.3517737862698 | etot = -54.456717258055 +681000 ekin = 7.45301960110315 | erot = 7.34389485536555 | epot = -69.2536317152595 | etot = -54.4567172587908 +682000 ekin = 7.50922760715596 | erot = 7.2303462747693 | epot = -69.1962911416981 | etot = -54.4567172597729 +683000 ekin = 7.56703179130107 | erot = 7.14137901612441 | epot = -69.1651280682614 | etot = -54.4567172608359 +684000 ekin = 7.61337845770433 | erot = 7.07402860509472 | epot = -69.1441243245626 | etot = -54.4567172617635 +685000 ekin = 7.63706923549581 | erot = 7.0248092367962 | epot = -69.1185957348405 | etot = -54.4567172625485 +686000 ekin = 7.63012070151843 | erot = 6.98974489725438 | epot = -69.0765828618106 | etot = -54.4567172630378 +687000 ekin = 7.58847196986521 | erot = 6.96451826185643 | epot = -69.0097074950328 | etot = -54.4567172633111 +688000 ekin = 7.51200727212071 | erot = 6.94458821707491 | epot = -68.9133127523039 | etot = -54.4567172631083 +689000 ekin = 7.40470220583609 | erot = 6.92788077436856 | epot = -68.7893002428866 | etot = -54.4567172626819 +690000 ekin = 7.27351140184473 | erot = 6.91313342463168 | epot = -68.6433620885768 | etot = -54.4567172621004 +691000 ekin = 7.12739933242756 | erot = 6.89961683272431 | epot = -68.4837334265833 | etot = -54.4567172614315 +692000 ekin = 6.97639340737162 | erot = 6.88713701598974 | epot = -68.3202476840923 | etot = -54.4567172607309 +693000 ekin = 6.83172646954978 | erot = 6.87668966227034 | epot = -68.1651333908689 | etot = -54.4567172590488 +694000 ekin = 6.70636456505114 | erot = 6.87119415659047 | epot = -68.0342759801781 | etot = -54.4567172585365 +695000 ekin = 6.60796425051828 | erot = 6.87171260019601 | epot = -67.936394108847 | etot = -54.4567172581327 +696000 ekin = 6.54180332236266 | erot = 6.87956193852608 | epot = -67.8780825187599 | etot = -54.4567172578711 +697000 ekin = 6.51072403244211 | erot = 6.89634898359872 | epot = -67.8637902738429 | etot = -54.4567172578021 +698000 ekin = 6.51486325250793 | erot = 6.92352997719595 | epot = -67.895110487963 | etot = -54.4567172582591 +699000 ekin = 6.55040388682853 | erot = 6.96167022069476 | epot = -67.9687913660073 | etot = -54.456717258484 +700000 ekin = 6.6121585282473 | erot = 7.01154258673771 | epot = -68.0804183739173 | etot = -54.4567172589323 +701000 ekin = 6.69364481780753 | erot = 7.07323470972917 | epot = -68.2235967870077 | etot = -54.456717259471 +702000 ekin = 6.7869961028155 | erot = 7.145771194002 | epot = -68.389484556921 | etot = -54.4567172601035 +703000 ekin = 6.88366969335579 | erot = 7.22749691999032 | epot = -68.5678838741235 | etot = -54.4567172607774 +704000 ekin = 6.97518890724708 | erot = 7.31588802326416 | epot = -68.7477941919433 | etot = -54.4567172614321 +705000 ekin = 7.05384046081159 | erot = 7.40783149503236 | epot = -68.9183892178483 | etot = -54.4567172620044 +706000 ekin = 7.11324845192292 | erot = 7.50009403269181 | epot = -69.0700597470489 | etot = -54.4567172624342 +707000 ekin = 7.14876450803415 | erot = 7.58991849146169 | epot = -69.1954002621692 | etot = -54.4567172626734 +708000 ekin = 7.15764928628057 | erot = 7.67564119575133 | epot = -69.2900077447258 | etot = -54.4567172626939 +709000 ekin = 7.13905930511253 | erot = 7.75720447258943 | epot = -69.3529810401927 | etot = -54.4567172624908 +710000 ekin = 7.0938793544147 | erot = 7.83644881069371 | epot = -69.3870454271923 | etot = -54.4567172620839 +711000 ekin = 7.0244446759505 | erot = 7.91710241224327 | epot = -69.3982643497145 | etot = -54.4567172615207 +712000 ekin = 6.93418797428583 | erot = 8.00444137728025 | epot = -69.3953466124244 | etot = -54.4567172608583 +713000 ekin = 6.82724359613114 | erot = 8.10466156445409 | epot = -69.388622420787 | etot = -54.4567172602017 +714000 ekin = 6.70804581029775 | erot = 8.22386653913456 | epot = -69.3886296090599 | etot = -54.4567172596276 +715000 ekin = 6.58096815991289 | erot = 8.36710453057032 | epot = -69.4047899497005 | etot = -54.4567172592173 +716000 ekin = 6.45005603944238 | erot = 8.53736910170365 | epot = -69.4441424001801 | etot = -54.456717259034 +717000 ekin = 6.31889522685289 | erot = 8.73472575132229 | epot = -69.5103382372902 | etot = -54.456717259115 +718000 ekin = 6.19064203155935 | erot = 8.95572089428787 | epot = -69.6030801853046 | etot = -54.4567172594574 +719000 ekin = 6.06821802711044 | erot = 9.19320356818901 | epot = -69.7181388553172 | etot = -54.4567172600177 +720000 ekin = 5.95464760383198 | erot = 9.43665584955481 | epot = -69.8480207140972 | etot = -54.4567172607104 +721000 ekin = 5.85348609830537 | erot = 9.67307075500268 | epot = -69.9832741147241 | etot = -54.4567172614161 +722000 ekin = 5.76925126938931 | erot = 9.88829892323016 | epot = -70.114267454639 | etot = -54.4567172620195 +723000 ekin = 5.70773585553476 | erot = 10.06860213304 | epot = -70.2330552509523 | etot = -54.4567172623776 +724000 ekin = 5.6760645042894 | erot = 10.2025682810442 | epot = -70.335350047752 | etot = -54.4567172624185 +725000 ekin = 5.68237542170082 | erot = 10.2825935057557 | epot = -70.4216861895841 | etot = -54.4567172621276 +726000 ekin = 5.73506597281948 | erot = 10.3058575699355 | epot = -70.4976408043186 | etot = -54.4567172615636 +727000 ekin = 5.84164351928827 | erot = 10.2746192681695 | epot = -70.5729800482991 | etot = -54.4567172608413 +728000 ekin = 6.00736875336289 | erot = 10.1958472010947 | epot = -70.6599332145536 | etot = -54.456717260096 +729000 ekin = 6.23388239567645 | erot = 10.0804050315148 | epot = -70.7710046866801 | etot = -54.4567172594889 +730000 ekin = 6.5181079856077 | erot = 9.94175964622021 | epot = -70.9165848909827 | etot = -54.4567172591548 +731000 ekin = 6.85163923571744 | erot = 9.79445434032455 | epot = -71.1028108352361 | etot = -54.4567172591941 +732000 ekin = 7.22074424891735 | erot = 9.65249486307845 | epot = -71.3299563716612 | etot = -54.4567172596655 +733000 ekin = 7.60696817054733 | erot = 9.52810422851143 | epot = -71.5917896595774 | etot = -54.4567172605186 +734000 ekin = 7.98843781661947 | erot = 9.43013551828111 | epot = -71.8752905967073 | etot = -54.4567172618067 +735000 ekin = 8.34173972939013 | erot = 9.36277858698969 | epot = -72.1612355797255 | etot = -54.4567172633456 +736000 ekin = 8.64402787584928 | erot = 9.32573536298566 | epot = -72.4264805037993 | etot = -54.4567172649644 +737000 ekin = 8.87535498674526 | erot = 9.3146792206772 | epot = -72.6467514738655 | etot = -54.4567172664431 +738000 ekin = 9.0209200187784 | erot = 9.32245328119848 | epot = -72.8000905675264 | etot = -54.4567172675495 +739000 ekin = 9.07295023114234 | erot = 9.34080514541082 | epot = -72.8704726446309 | etot = -54.4567172680777 +740000 ekin = 9.03191800999384 | erot = 9.36236057635137 | epot = -72.8509958542333 | etot = -54.4567172678881 +741000 ekin = 8.90683448949746 | erot = 9.38246134464619 | epot = -72.7460131010873 | etot = -54.4567172669436 +742000 ekin = 8.71448735995827 | erot = 9.40037005966795 | epot = -72.5715746850156 | etot = -54.4567172653894 +743000 ekin = 8.47780203517174 | erot = 9.41934825447453 | epot = -72.3538675527049 | etot = -54.4567172630586 +744000 ekin = 8.2239441336512 | erot = 9.44738079426397 | epot = -72.1280421887358 | etot = -54.4567172608206 +745000 ekin = 7.979957206327 | erot = 9.49389903747194 | epot = -71.930573502561 | etot = -54.4567172587621 +746000 ekin = 7.76976645074965 | erot = 9.56761523721079 | epot = -71.7940989452218 | etot = -54.4567172572613 +747000 ekin = 7.61167419659637 | erot = 9.67422583430891 | epot = -71.7426172875921 | etot = -54.4567172566868 +748000 ekin = 7.51658612862877 | erot = 9.81263188347016 | epot = -71.785935269318 | etot = -54.4567172572191 +749000 ekin = 7.48573262349267 | erot = 9.97339077046083 | epot = -71.9158406528599 | etot = -54.4567172589064 +750000 ekin = 7.51095577908412 | erot = 10.1387308601717 | epot = -72.1064039007001 | etot = -54.4567172614443 +751000 ekin = 7.57621289892419 | erot = 10.2849285861805 | epot = -72.3178587495141 | etot = -54.4567172644094 +752000 ekin = 7.66072006265649 | erot = 10.3863157071405 | epot = -72.5037530370115 | etot = -54.4567172672145 +753000 ekin = 7.74275043504163 | erot = 10.4196294184866 | epot = -72.6190971230344 | etot = -54.4567172695062 +754000 ekin = 7.80325401374395 | erot = 10.3685500609724 | epot = -72.6285213451586 | etot = -54.4567172704423 +755000 ekin = 7.83074135615125 | erot = 10.228246958544 | epot = -72.5157055847655 | etot = -54.4567172700702 +756000 ekin = 7.82164306775544 | erot = 10.0059989462499 | epot = -72.2843592824949 | etot = -54.4567172684896 +757000 ekin = 7.7799505806884 | erot = 9.72007455916815 | epot = -71.9567424058705 | etot = -54.456717266014 +758000 ekin = 7.71576193730277 | erot = 9.39663554338545 | epot = -71.5691147437055 | etot = -54.4567172630173 +759000 ekin = 7.6433560104715 | erot = 9.06548554812045 | epot = -71.1655588186319 | etot = -54.45671726004 +760000 ekin = 7.57812578248301 | erot = 8.75574971039161 | epot = -70.7905927503089 | etot = -54.4567172574342 +761000 ekin = 7.5347738470087 | erot = 8.49179690722462 | epot = -70.4832880097082 | etot = -54.4567172554749 +762000 ekin = 7.52580486699214 | erot = 8.29027904918132 | epot = -70.2728011706086 | etot = -54.4567172544351 +763000 ekin = 7.56027219186238 | erot = 8.157884937744 | epot = -70.1748743837876 | etot = -54.4567172541812 +764000 ekin = 7.64375808862693 | erot = 8.0920934118109 | epot = -70.1925687554821 | etot = -54.4567172550442 +765000 ekin = 7.77732533264697 | erot = 8.08087591863862 | epot = -70.3149185075756 | etot = -54.45671725629 +766000 ekin = 7.95932937982089 | erot = 8.10617755734997 | epot = -70.5222241950778 | etot = -54.456717257907 +767000 ekin = 8.18579174502709 | erot = 8.14683277454142 | epot = -70.7893417792425 | etot = -54.456717259674 +768000 ekin = 8.45095313228628 | erot = 8.18150203238837 | epot = -71.0891724259741 | etot = -54.4567172612995 +769000 ekin = 8.74814097852324 | erot = 8.19192572077826 | epot = -71.3967839618408 | etot = -54.4567172625393 +770000 ekin = 9.06864484878833 | erot = 8.16518273783507 | epot = -71.690544850802 | etot = -54.4567172641786 +771000 ekin = 9.40152051233623 | erot = 8.09534580341989 | epot = -71.9535835800355 | etot = -54.4567172642793 +772000 ekin = 9.74055140010678 | erot = 7.98665030969471 | epot = -72.183918973657 | etot = -54.4567172638555 +773000 ekin = 10.0800699458604 | erot = 7.85110373963236 | epot = -72.3878909486045 | etot = -54.4567172631118 +774000 ekin = 10.4140305141568 | erot = 7.70610726769944 | epot = -72.576855044164 | etot = -54.4567172623078 +775000 ekin = 10.7352090238447 | erot = 7.57137133473538 | epot = -72.763297620266 | etot = -54.4567172616859 +776000 ekin = 11.0347273426194 | erot = 7.46577166842762 | epot = -72.9572162724493 | etot = -54.4567172614022 +777000 ekin = 11.3022272086606 | erot = 7.40478419490276 | epot = -73.1637286650549 | etot = -54.4567172614916 +778000 ekin = 11.526792332514 | erot = 7.39895687130388 | epot = -73.3824664656914 | etot = -54.4567172618736 +779000 ekin = 11.6984431849191 | erot = 7.4534644593814 | epot = -73.6086249067104 | etot = -54.4567172624099 +780000 ekin = 11.8098204310397 | erot = 7.56848658977413 | epot = -73.8350242837535 | etot = -54.4567172629397 +781000 ekin = 11.8576135100472 | erot = 7.74008064722733 | epot = -74.0544114206266 | etot = -54.4567172633521 +782000 ekin = 11.84335462244 | erot = 7.96106713733883 | epot = -74.2611390233815 | etot = -54.4567172636027 +783000 ekin = 11.7734660925532 | erot = 8.2217578563219 | epot = -74.4519412125745 | etot = -54.4567172636994 +784000 ekin = 11.6594880030989 | erot = 8.510684683383 | epot = -74.6268899498919 | etot = -54.4567172634101 +785000 ekin = 11.5166274257283 | erot = 8.81499326200193 | epot = -74.7883379510601 | etot = -54.4567172633298 +786000 ekin = 11.360989591068 | erot = 9.12075819552402 | epot = -74.9384650497693 | etot = -54.4567172631773 +787000 ekin = 11.2098737157826 | erot = 9.41411994883949 | epot = -75.0807109275669 | etot = -54.4567172629449 +788000 ekin = 11.0807838157264 | erot = 9.68217635161522 | epot = -75.2196774299904 | etot = -54.4567172626488 +789000 ekin = 10.9904701398967 | erot = 9.91392462850634 | epot = -75.3611120306953 | etot = -54.4567172622923 +790000 ekin = 10.9537524860448 | erot = 10.1009165691582 | epot = -75.5113863171902 | etot = -54.4567172619872 +791000 ekin = 10.9817979913689 | erot = 10.2372809089182 | epot = -75.6757961621807 | etot = -54.4567172618937 +792000 ekin = 11.0801481532633 | erot = 10.3193115157189 | epot = -75.8561769311678 | etot = -54.4567172621856 +793000 ekin = 11.2467542974172 | erot = 10.3447700002189 | epot = -76.0482415606158 | etot = -54.4567172629796 +794000 ekin = 11.4705768797841 | erot = 10.3123151888631 | epot = -76.2396093328664 | etot = -54.4567172642192 +795000 ekin = 11.7331024077072 | erot = 10.2218576029517 | epot = -76.4116772763255 | etot = -54.4567172656666 +796000 ekin = 12.010452379327 | erot = 10.0755577767683 | epot = -76.5427274230119 | etot = -54.4567172669166 +797000 ekin = 12.2774168644693 | erot = 9.87947565191715 | epot = -76.6136097839571 | etot = -54.4567172675707 +798000 ekin = 12.5118492347159 | erot = 9.64485933478221 | epot = -76.6134258369216 | etot = -54.4567172674235 +799000 ekin = 12.6978284048544 | erot = 9.38805929781137 | epot = -76.5426049692048 | etot = -54.456717266539 +800000 ekin = 12.8267336416874 | erot = 9.12873028581606 | epot = -76.4121811927006 | etot = -54.4567172651972 +801000 ekin = 12.8964017894382 | erot = 8.88689375956078 | epot = -76.2400128127474 | etot = -54.4567172637485 +802000 ekin = 12.9092334834897 | erot = 8.67992468173849 | epot = -76.0458754277123 | etot = -54.4567172624841 +803000 ekin = 12.8701763431678 | erot = 8.52035040790844 | epot = -75.8472440126504 | etot = -54.4567172615742 +804000 ekin = 12.7851658304065 | erot = 8.4150129817737 | epot = -75.6568960731781 | etot = -54.4567172609978 +805000 ekin = 12.6600414871828 | erot = 8.36523459714379 | epot = -75.4819933451723 | etot = -54.4567172608457 +806000 ekin = 12.5000407944914 | erot = 8.3665682915745 | epot = -75.3233263471979 | etot = -54.456717261132 +807000 ekin = 12.3098796732048 | erot = 8.40968834837655 | epot = -75.1762852832235 | etot = -54.4567172616422 +808000 ekin = 12.0938131957704 | erot = 8.48342142268738 | epot = -75.0339518808372 | etot = -54.4567172623793 +809000 ekin = 11.8557464184214 | erot = 8.57397165843714 | epot = -74.8864353400505 | etot = -54.4567172631919 +810000 ekin = 11.5994894992351 | erot = 8.66620690069611 | epot = -74.7224136639258 | etot = -54.4567172639946 +811000 ekin = 11.328949668636 | erot = 8.74571674828224 | epot = -74.5313836816209 | etot = -54.4567172647026 +812000 ekin = 11.0482743074415 | erot = 8.80005767532243 | epot = -74.3050492479917 | etot = -54.4567172652278 +813000 ekin = 10.7652338996024 | erot = 8.82039840378805 | epot = -74.0423495680921 | etot = -54.4567172647017 +814000 ekin = 10.4915993454138 | erot = 8.80333280505509 | epot = -73.751649416073 | etot = -54.4567172656042 +815000 ekin = 10.1506392603296 | erot = 8.72916604607101 | epot = -73.3365225755293 | etot = -54.4567172691287 +816000 ekin = 10.0078569448662 | erot = 8.6078590322417 | epot = -73.0724332558889 | etot = -54.456717278781 +817000 ekin = 9.94168629459043 | erot = 8.48386018506341 | epot = -72.8822637662551 | etot = -54.4567172866013 +818000 ekin = 9.8160254128801 | erot = 8.35562171933562 | epot = -72.6283644162528 | etot = -54.4567172840371 +819000 ekin = 9.7200144970214 | erot = 8.23727756031698 | epot = -72.414009339184 | etot = -54.4567172818457 +820000 ekin = 9.65393768638163 | erot = 8.15065357777833 | epot = -72.2613085437645 | etot = -54.4567172796045 +821000 ekin = 9.62991083870796 | erot = 8.11519232362434 | epot = -72.2018204400825 | etot = -54.4567172777502 +822000 ekin = 9.66070438852946 | erot = 8.14514958893694 | epot = -72.2625712542169 | etot = -54.4567172767505 +823000 ekin = 9.75366113133722 | erot = 8.24729238627225 | epot = -72.4576707944965 | etot = -54.456717276887 +824000 ekin = 9.90784075221045 | erot = 8.41983721973809 | epot = -72.7843952501275 | etot = -54.4567172781789 +825000 ekin = 10.1134132500765 | erot = 8.6528077235256 | epot = -73.222938254008 | etot = -54.4567172804058 +826000 ekin = 10.3532272232195 | erot = 8.92957217380895 | epot = -73.7395166802349 | etot = -54.4567172832064 +827000 ekin = 10.6056861232758 | erot = 9.2291218901548 | epot = -74.2915252996249 | etot = -54.4567172861942 +828000 ekin = 10.8478833100317 | erot = 9.52863932139692 | epot = -74.8332399204523 | etot = -54.4567172890238 +829000 ekin = 11.0582941053422 | erot = 9.80604986037188 | epot = -75.3210612571246 | etot = -54.4567172914105 +830000 ekin = 11.2188022337386 | erot = 10.0424425697406 | epot = -75.7179620966016 | etot = -54.4567172931224 +831000 ekin = 11.316113379123 | erot = 10.2243333144583 | epot = -75.9971639875571 | etot = -54.4567172939758 +832000 ekin = 11.3426219926655 | erot = 10.3456446448561 | epot = -76.144983931386 | etot = -54.4567172938643 +833000 ekin = 11.2966905572863 | erot = 10.4090470942505 | epot = -76.1624549443369 | etot = -54.4567172928 +834000 ekin = 11.182229358983 | erot = 10.4261077170688 | epot = -76.0650543670087 | etot = -54.4567172909569 +835000 ekin = 11.0075161183012 | erot = 10.4150475473378 | epot = -75.8792809542957 | etot = -54.4567172886567 +836000 ekin = 10.7833649095851 | erot = 10.3987463120899 | epot = -75.6388285079792 | etot = -54.4567172863042 +837000 ekin = 10.5209605456082 | erot = 10.4007504685186 | epot = -75.3784282984365 | etot = -54.4567172843097 +838000 ekin = 10.2299052199625 | erot = 10.4407488044951 | epot = -75.1273713074253 | etot = -54.4567172829676 +839000 ekin = 9.91700879954974 | erot = 10.5309577036188 | epot = -74.9046837856552 | etot = -54.4567172824866 +840000 ekin = 9.58612989126957 | erot = 10.6748490697451 | epot = -74.7176962436113 | etot = -54.4567172825966 +841000 ekin = 9.23902247606654 | erot = 10.8680222456528 | epot = -74.5637620048793 | etot = -54.45671728316 +842000 ekin = 8.87682183150687 | erot = 11.0993209653809 | epot = -74.4328600810575 | etot = -54.4567172841697 +843000 ekin = 8.50166697126372 | erot = 11.3515587654951 | epot = -74.3099430215634 | etot = -54.4567172848045 +844000 ekin = 8.11786122482937 | erot = 11.6086450389977 | epot = -74.1832235489656 | etot = -54.4567172851385 +845000 ekin = 7.73224665959471 | erot = 11.856919901106 | epot = -74.0458838457755 | etot = -54.4567172850748 +846000 ekin = 7.35386726308554 | erot = 12.0865858112961 | epot = -73.8971703589925 | etot = -54.4567172846108 +847000 ekin = 6.99310483301922 | erot = 12.2927531540975 | epot = -73.7425752709287 | etot = -54.4567172838119 +848000 ekin = 6.66064227407544 | erot = 12.4755849217792 | epot = -73.5929444786391 | etot = -54.4567172827845 +849000 ekin = 6.36657021968653 | erot = 12.6396628745633 | epot = -73.4629503758916 | etot = -54.4567172816418 +850000 ekin = 6.11978999363782 | erot = 12.7927789147892 | epot = -73.3692861889337 | etot = -54.4567172805067 +851000 ekin = 5.92769059320259 | erot = 12.9443936749531 | epot = -73.328801547648 | etot = -54.4567172794923 +852000 ekin = 5.79598233520181 | erot = 13.1040127665031 | epot = -73.3567123804033 | etot = -54.4567172786984 +853000 ekin = 5.72857612927171 | erot = 13.2797145891451 | epot = -73.4650079966327 | etot = -54.4567172782158 +854000 ekin = 5.72746426148597 | erot = 13.4770198626373 | epot = -73.6612014022069 | etot = -54.4567172780836 +855000 ekin = 5.79262212016434 | erot = 13.6982251276031 | epot = -73.9475645260803 | etot = -54.4567172783128 +856000 ekin = 5.92198051771585 | erot = 13.9422405100411 | epot = -74.3209383066336 | etot = -54.4567172788767 +857000 ekin = 6.11150866267658 | erot = 14.2048890108522 | epot = -74.7731149532471 | etot = -54.4567172797184 +858000 ekin = 6.35541287948108 | erot = 14.4795498831894 | epot = -75.2916800434334 | etot = -54.4567172807629 +859000 ekin = 6.64641352744846 | erot = 14.7579710750208 | epot = -75.8611018844076 | etot = -54.4567172819383 +860000 ekin = 6.97602906179018 | erot = 15.031049493862 | epot = -76.4637958388483 | etot = -54.4567172831961 +861000 ekin = 7.33478689144592 | erot = 15.2894014997161 | epot = -77.0809056756773 | etot = -54.4567172845152 +862000 ekin = 7.71230494061546 | erot = 15.5236284018704 | epot = -77.6926506283928 | etot = -54.4567172859069 +863000 ekin = 8.0972429154566 | erot = 15.7243060787924 | epot = -78.2782662816448 | etot = -54.4567172873958 +864000 ekin = 8.47719156700412 | erot = 15.8818501460864 | epot = -78.8157590020863 | etot = -54.4567172889958 +865000 ekin = 8.83862795339356 | erot = 15.9864762744088 | epot = -79.2818215184876 | etot = -54.4567172906853 +866000 ekin = 9.16709499257563 | erot = 16.0284566448477 | epot = -79.6522689298105 | etot = -54.4567172923871 +867000 ekin = 9.44775496531962 | erot = 15.9987710030364 | epot = -79.9032432623224 | etot = -54.4567172939664 +868000 ekin = 9.6664170744344 | erot = 15.8900978287038 | epot = -80.0132321983787 | etot = -54.4567172952405 +869000 ekin = 9.81104759054265 | erot = 15.697936812546 | epot = -79.9657016990976 | etot = -54.4567172960089 +870000 ekin = 9.87363911507839 | erot = 15.4215512162341 | epot = -79.7519076274087 | etot = -54.4567172960962 +871000 ekin = 9.85215986226453 | erot = 15.0644163888748 | epot = -79.3732935465326 | etot = -54.4567172953932 +872000 ekin = 9.7521666623902 | erot = 14.6339832230399 | epot = -78.8428671793229 | etot = -54.4567172938928 +873000 ekin = 9.58760337521736 | erot = 14.1407822457465 | epot = -78.1851029126663 | etot = -54.4567172917025 +874000 ekin = 9.38036224430972 | erot = 13.597111552683 | epot = -77.4341910860359 | etot = -54.4567172890432 +875000 ekin = 9.15836908048365 | erot = 13.0156613282078 | epot = -76.6307476949113 | etot = -54.4567172862198 +876000 ekin = 8.95224910374833 | erot = 12.4083870186539 | epot = -75.8173534059835 | etot = -54.4567172835813 +877000 ekin = 8.79100811653287 | erot = 11.7858100333708 | epot = -75.0335354313618 | etot = -54.4567172814581 +878000 ekin = 8.69754976341394 | erot = 11.1567995255962 | epot = -74.3110665690975 | etot = -54.4567172800874 +879000 ekin = 8.68509191534171 | erot = 10.5288226081013 | epot = -73.6706318029878 | etot = -54.4567172795448 +880000 ekin = 8.75545564714934 | erot = 9.90861257462188 | epot = -73.1207855014893 | etot = -54.4567172797181 +881000 ekin = 8.89970025386099 | erot = 9.30313444734775 | epot = -72.6595519815518 | etot = -54.4567172803431 +882000 ekin = 9.10082855523646 | erot = 8.72061110508849 | epot = -72.2781569414177 | etot = -54.4567172810928 +883000 ekin = 9.33764332479556 | erot = 8.1712754623967 | epot = -71.9656360688781 | etot = -54.4567172816858 +884000 ekin = 9.58861580334731 | erot = 7.66753088020623 | epot = -71.7128639655093 | etot = -54.4567172819558 +885000 ekin = 9.83488676080902 | erot = 7.22337392461422 | epot = -71.5149779672928 | etot = -54.4567172818695 +886000 ekin = 10.0620352551291 | erot = 6.85319082652144 | epot = -71.3719433631456 | etot = -54.4567172814951 +887000 ekin = 10.2607068157632 | erot = 6.57023940271384 | epot = -71.2876634994279 | etot = -54.4567172809509 +888000 ekin = 10.4264068596052 | erot = 6.38516766531579 | epot = -71.2682918052929 | etot = -54.4567172803719 +889000 ekin = 10.5587552560593 | erot = 6.30481332827294 | epot = -71.3202858642243 | etot = -54.456717279892 +890000 ekin = 10.6604009571512 | erot = 6.3313819173971 | epot = -71.4485001541792 | etot = -54.4567172796309 +891000 ekin = 10.7357341009366 | erot = 6.46201557974538 | epot = -71.6544669603718 | etot = -54.4567172796898 +892000 ekin = 10.7895437608077 | erot = 6.68876199670318 | epot = -71.9350230376444 | etot = -54.4567172801336 +893000 ekin = 10.8258166395542 | erot = 6.99898655746096 | epot = -72.2815204779803 | etot = -54.4567172809652 +894000 ekin = 10.8468969134803 | erot = 7.37628199601942 | epot = -72.6798961916184 | etot = -54.4567172821187 +895000 ekin = 10.8531861940975 | erot = 7.80188530606377 | epot = -73.1117887836164 | etot = -54.4567172834552 +896000 ekin = 10.8434432146178 | erot = 8.25651048988155 | epot = -73.5566709892849 | etot = -54.4567172847856 +897000 ekin = 10.8155751276989 | erot = 8.72237163402597 | epot = -73.9946640476367 | etot = -54.4567172859118 +898000 ekin = 10.7676627830279 | erot = 9.18505046673359 | epot = -74.4094305364376 | etot = -54.4567172866761 +899000 ekin = 10.6988999918464 | erot = 9.63481320600628 | epot = -74.7904304848565 | etot = -54.4567172870038 +900000 ekin = 10.6101778355024 | erot = 10.0670454033516 | epot = -75.1339405257768 | etot = -54.4567172869229 +901000 ekin = 10.5041792336263 | erot = 10.4816537280424 | epot = -75.4425502482243 | etot = -54.4567172865556 +902000 ekin = 10.3850069961677 | erot = 10.8815370479461 | epot = -75.723261330198 | etot = -54.4567172860842 +903000 ekin = 10.2574985062542 | erot = 11.2704782387657 | epot = -75.9846940307208 | etot = -54.4567172857008 +904000 ekin = 10.1264528578434 | erot = 11.6509689579676 | epot = -76.2341391013697 | etot = -54.4567172855587 +905000 ekin = 9.99600212718199 | erot = 12.0224964837307 | epot = -76.4752158966417 | etot = -54.456717285729 +906000 ekin = 9.86930089578128 | erot = 12.3806889296984 | epot = -76.706707111672 | etot = -54.4567172861924 +907000 ekin = 9.74860096930186 | erot = 12.717473329665 | epot = -76.9227915858112 | etot = -54.4567172868443 +908000 ekin = 9.63564731437693 | erot = 13.0221203323681 | epot = -77.1144849342879 | etot = -54.4567172875429 +909000 ekin = 9.53221635088924 | erot = 13.2828159173612 | epot = -77.2717495564014 | etot = -54.456717288151 +910000 ekin = 9.44056511136237 | erot = 13.4883008485944 | epot = -77.3855832485332 | etot = -54.4567172885764 +911000 ekin = 9.36359901015972 | erot = 13.6292002110449 | epot = -77.4495165099879 | etot = -54.4567172887832 +912000 ekin = 9.30468390683423 | erot = 13.6988898091476 | epot = -77.4602910047642 | etot = -54.4567172887824 +913000 ekin = 9.2671667518601 | erot = 13.6939842819807 | epot = -77.41786832244 | etot = -54.4567172885992 +914000 ekin = 9.25375894933545 | erot = 13.6146373108747 | epot = -77.3251135484712 | etot = -54.4567172882611 +915000 ekin = 9.2659424721694 | erot = 13.4647622141686 | epot = -77.1874219741281 | etot = -54.4567172877901 +916000 ekin = 9.3034996705056 | erot = 13.252095142795 | epot = -77.0123121005206 | etot = -54.45671728722 +917000 ekin = 9.36419714228145 | erot = 12.9878926207137 | epot = -76.8088070496062 | etot = -54.456717286611 +918000 ekin = 9.4436196362461 | erot = 12.6860933860155 | epot = -76.5864303083068 | etot = -54.4567172860452 +919000 ekin = 9.53516188539609 | erot = 12.3619660455384 | epot = -76.3538452165503 | etot = -54.4567172856158 +920000 ekin = 9.6302153355846 | erot = 12.0304853675905 | epot = -76.1174179885652 | etot = -54.4567172853901 +921000 ekin = 9.71859337757226 | erot = 11.7047977082043 | epot = -75.8801083711812 | etot = -54.4567172854046 +922000 ekin = 9.7892066721518 | erot = 11.3950992586233 | epot = -75.6410232164054 | etot = -54.4567172856303 +923000 ekin = 9.83094506629074 | erot = 11.1081050699644 | epot = -75.3957674222563 | etot = -54.4567172860011 +924000 ekin = 9.8336730468052 | erot = 10.8471196662819 | epot = -75.1375099995099 | etot = -54.4567172864229 +925000 ekin = 9.78921982201672 | erot = 10.6125977274286 | epot = -74.8585348362305 | etot = -54.4567172867852 +926000 ekin = 9.69224265484151 | erot = 10.4030278881647 | epot = -74.5519878299939 | etot = -54.4567172869877 +927000 ekin = 9.54086684318481 | erot = 10.2159706089149 | epot = -74.2135547390471 | etot = -54.4567172869474 +928000 ekin = 9.33704160544839 | erot = 10.049113171626 | epot = -73.8428720636795 | etot = -54.4567172866051 +929000 ekin = 9.08657260994688 | erot = 9.90122855058418 | epot = -73.4445184464668 | etot = -54.4567172859358 +930000 ekin = 8.79883716652832 | erot = 9.77291303142043 | epot = -73.0284674828996 | etot = -54.4567172849509 +931000 ekin = 8.48619808326945 | erot = 9.6669433018564 | epot = -72.6098586688443 | etot = -54.4567172837184 +932000 ekin = 8.16314309644076 | erot = 9.58807622106468 | epot = -72.2079365998691 | etot = -54.4567172823636 +933000 ekin = 7.84519354305061 | erot = 9.54217917979384 | epot = -71.8440900039073 | etot = -54.4567172810628 +934000 ekin = 7.54765679217323 | erot = 9.53474238375616 | epot = -71.5391164559538 | etot = -54.4567172800244 +935000 ekin = 7.284333071741 | erot = 9.56903045439682 | epot = -71.3100808055868 | etot = -54.456717279449 +936000 ekin = 7.06631285076321 | erot = 9.64428867327643 | epot = -71.1673188035272 | etot = -54.4567172794875 +937000 ekin = 6.9010072120583 | erot = 9.75446862336522 | epot = -71.1121931156352 | etot = -54.4567172802116 +938000 ekin = 6.791541293687 | erot = 9.88787401273449 | epot = -71.1361325880017 | etot = -54.4567172815803 +939000 ekin = 6.73661249445985 | erot = 10.0281331616284 | epot = -71.2214629394807 | etot = -54.4567172833925 +940000 ekin = 6.73087290002795 | erot = 10.1560913569087 | epot = -71.3436815424214 | etot = -54.4567172854848 +941000 ekin = 6.76583136819434 | erot = 10.252418493811 | epot = -71.4749671494792 | etot = -54.4567172874739 +942000 ekin = 6.83124487467581 | erot = 10.3013419690557 | epot = -71.5893041327359 | etot = -54.4567172890045 +943000 ekin = 6.91692812768483 | erot = 10.2938485498701 | epot = -71.6674939673204 | etot = -54.4567172897655 +944000 ekin = 7.01479645632583 | erot = 10.2298584620325 | epot = -71.701372207932 | etot = -54.4567172895736 +945000 ekin = 7.12068760757986 | erot = 10.1186471972992 | epot = -71.696052093349 | etot = -54.4567172884699 +946000 ekin = 7.23514614954191 | erot = 9.97707725562207 | epot = -71.6689406919542 | etot = -54.4567172867903 +947000 ekin = 7.36229609113421 | erot = 9.82579824686105 | epot = -71.644811623109 | etot = -54.4567172851137 +948000 ekin = 7.50666547843035 | erot = 9.68437595382033 | epot = -71.6477587163093 | etot = -54.4567172840586 +949000 ekin = 7.66924616191772 | erot = 9.56691299458701 | epot = -71.692876440489 | etot = -54.4567172839843 +950000 ekin = 7.84507329855829 | erot = 9.47964218457065 | epot = -71.7814327679451 | etot = -54.4567172848161 +951000 ekin = 8.02398780691496 | erot = 9.42110967875665 | epot = -71.9018147717852 | etot = -54.4567172861135 +952000 ekin = 8.19417684165141 | erot = 9.38438008346554 | epot = -72.0352742124693 | etot = -54.4567172873524 +953000 ekin = 8.34626778801213 | erot = 9.35991642812015 | epot = -72.1629015043317 | etot = -54.4567172881995 +954000 ekin = 8.47568923855396 | erot = 9.33789032824472 | epot = -72.270296855398 | etot = -54.4567172885994 +955000 ekin = 8.58250201858603 | erot = 9.30949114580661 | epot = -72.3487104530702 | etot = -54.4567172886776 +956000 ekin = 8.66948436711163 | erot = 9.26761872827085 | epot = -72.3938203840399 | etot = -54.4567172886574 +957000 ekin = 8.73983265750596 | erot = 9.20719774881724 | epot = -72.403747694787 | etot = -54.4567172884638 +958000 ekin = 8.79545874721684 | erot = 9.12647624462242 | epot = -72.3786522799993 | etot = -54.45671728816 +959000 ekin = 8.83619167917057 | erot = 9.02839052830606 | epot = -72.321299495177 | etot = -54.4567172877003 +960000 ekin = 8.8597516775373 | erot = 8.921066131001 | epot = -72.2375350955797 | etot = -54.4567172870414 +961000 ekin = 8.86221391088967 | erot = 8.81796977947868 | epot = -72.1369009765418 | etot = -54.4567172861734 +962000 ekin = 8.83870974709834 | erot = 8.73730143653572 | epot = -72.0327284687628 | etot = -54.4567172851288 +963000 ekin = 8.78419063762297 | erot = 8.70062153324984 | epot = -71.941529454855 | etot = -54.4567172839822 +964000 ekin = 8.69414320505532 | erot = 8.73080443183868 | epot = -71.8816649197466 | etot = -54.4567172828526 +965000 ekin = 8.56518846879808 | erot = 8.84947946882749 | epot = -71.8713852195034 | etot = -54.4567172818779 +966000 ekin = 8.39553184386797 | erot = 9.07419585611561 | epot = -71.9264449812041 | etot = -54.4567172812205 +967000 ekin = 8.18525791183118 | erot = 9.41563515997517 | epot = -72.0576103528196 | etot = -54.4567172810133 +968000 ekin = 7.93667478277496 | erot = 9.87520375458517 | epot = -72.2685958186602 | etot = -54.4567172813001 +969000 ekin = 7.65450207895293 | erot = 10.4432619151597 | epot = -72.554481276342 | etot = -54.4567172822294 +970000 ekin = 7.3444529420773 | erot = 11.099955291077 | epot = -72.9011255166994 | etot = -54.4567172835451 +971000 ekin = 7.01467245168829 | erot = 11.8168528075889 | epot = -73.2882425443265 | etot = -54.4567172850493 +972000 ekin = 6.67605450391219 | erot = 12.5598107323187 | epot = -73.6925825227156 | etot = -54.4567172864848 +973000 ekin = 6.34244769979576 | erot = 13.2923396271009 | epot = -74.0915046146129 | etot = -54.4567172877162 +974000 ekin = 6.03025176751086 | erot = 13.9789096322924 | epot = -74.4658786882448 | etot = -54.4567172884415 +975000 ekin = 5.75716039273076 | erot = 14.5899381418184 | epot = -74.8038158231949 | etot = -54.4567172886457 +976000 ekin = 5.54124167943899 | erot = 15.1033057453066 | epot = -75.1012647131604 | etot = -54.4567172884147 +977000 ekin = 5.39911082454268 | erot = 15.50491198647 | epot = -75.3607400989432 | etot = -54.4567172879305 +978000 ekin = 5.34386272251207 | erot = 15.7880067440631 | epot = -75.5885867539899 | etot = -54.4567172874147 +979000 ekin = 5.3831993070512 | erot = 15.9517029514082 | epot = -75.7916195455258 | etot = -54.4567172870663 +980000 ekin = 5.51814445211147 | erot = 15.9991910955376 | epot = -75.9740528346666 | etot = -54.4567172870175 +981000 ekin = 5.74260488051433 | erot = 15.9361251477774 | epot = -76.1354473155988 | etot = -54.4567172873071 +982000 ekin = 6.04385436985727 | erot = 15.7695224495589 | epot = -76.2700941072881 | etot = -54.4567172878719 +983000 ekin = 6.40384970652226 | erot = 15.5073539290396 | epot = -76.3679209241306 | etot = -54.4567172885687 +984000 ekin = 6.80116238511362 | erot = 15.1588118512124 | epot = -76.4166915255271 | etot = -54.4567172892011 +985000 ekin = 7.213233657274 | erot = 14.7350438439508 | epot = -76.4049947907932 | etot = -54.4567172895684 +986000 ekin = 7.61862562383731 | erot = 14.2499737923036 | epot = -76.3253167056553 | etot = -54.4567172895143 +987000 ekin = 7.99894925435838 | erot = 13.7207610181171 | epot = -76.1764275614454 | etot = -54.45671728897 +988000 ekin = 8.34021171329978 | erot = 13.1675370959009 | epot = -75.9644660971741 | etot = -54.4567172879735 +989000 ekin = 8.63344275565441 | erot = 12.6122920454569 | epot = -75.7024520877672 | etot = -54.456717286656 +990000 ekin = 8.87460950484452 | erot = 12.0770718401663 | epot = -75.4083986302158 | etot = -54.456717285205 +991000 ekin = 9.06396875500343 | erot = 11.581864705789 | epot = -75.102550744612 | etot = -54.4567172838197 +992000 ekin = 9.20509314118759 | erot = 11.1426150699705 | epot = -74.8044254938273 | etot = -54.4567172826692 +993000 ekin = 9.30382170788255 | erot = 10.7697167151334 | epot = -74.5302557048824 | etot = -54.4567172818665 +994000 ekin = 9.36733435636145 | erot = 10.467172113734 | epot = -74.2912237515574 | etot = -54.456717281462 +995000 ekin = 9.40346085609221 | erot = 10.232442639238 | epot = -74.0926207767815 | etot = -54.4567172814512 +996000 ekin = 9.42024172460242 | erot = 10.0569050470709 | epot = -73.9338640534591 | etot = -54.4567172817857 +997000 ekin = 9.42568515137797 | erot = 9.92679732902699 | epot = -73.8091997627901 | etot = -54.4567172823851 +998000 ekin = 9.42763194302568 | erot = 9.8245642652313 | epot = -73.7089134914019 | etot = -54.4567172831449 +999000 ekin = 9.43365149698941 | erot = 9.73053828894017 | epot = -73.6209070698904 | etot = -54.4567172839608 +1000000 ekin = 9.45092723111945 | erot = 9.62486149925983 | epot = -73.532506015067 | etot = -54.4567172846877 + 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 +Loop time of 9.76856 on 1 procs for 1000000 steps with 10 atoms + +Performance: 150.891 ns/day, 0.159 hours/ns, 102369.234 timesteps/s, 1.024 Matom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.5788 | 7.5788 | 7.5788 | 0.0 | 77.58 +Bond | 0.42182 | 0.42182 | 0.42182 | 0.0 | 4.32 +Neigh | 0.012447 | 0.012447 | 0.012447 | 0.0 | 0.13 +Comm | 0.24821 | 0.24821 | 0.24821 | 0.0 | 2.54 +Output | 0.10868 | 0.10868 | 0.10868 | 0.0 | 1.11 +Modify | 1.1076 | 1.1076 | 1.1076 | 0.0 | 11.34 +Other | | 0.291 | | | 2.98 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..b5766accaf --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 @@ -0,0 +1,1105 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587951 | etot = -54.456717007264 +Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414409 2.5690347 -71.238502 -0.031164646 39304000 +1000 ekin = 6.43820783118129 | erot = 17.3362198819252 | epot = -78.2311447221034 | etot = -54.4567170089969 +2000 ekin = 6.25962757371404 | erot = 17.7614951323062 | epot = -78.4778397161865 | etot = -54.4567170101663 +3000 ekin = 6.07700556573592 | erot = 18.0349356633584 | epot = -78.5686582395969 | etot = -54.4567170105026 +4000 ekin = 5.8974439552513 | erot = 18.144460931621 | epot = -78.498621896795 | etot = -54.4567170099227 +5000 ekin = 5.72921700410324 | erot = 18.0898077153687 | epot = -78.2757417280194 | etot = -54.4567170085474 +6000 ekin = 5.58103231328815 | erot = 17.8818838137361 | epot = -77.9196331337203 | etot = -54.456717006696 +7000 ekin = 5.4608390844338 | erot = 17.5394286863637 | epot = -77.4569847754239 | etot = -54.4567170046264 +8000 ekin = 5.37466806168172 | erot = 17.086045740889 | epot = -76.9174308051194 | etot = -54.4567170025487 +9000 ekin = 5.32596283558534 | erot = 16.5482758509796 | epot = -76.3309556871347 | etot = -54.4567170005697 +10000 ekin = 5.31555310057074 | erot = 15.9544038907651 | epot = -75.7266739899444 | etot = -54.4567169986085 +11000 ekin = 5.34212439127895 | erot = 15.3332511004199 | epot = -75.1320924886814 | etot = -54.4567169969825 +12000 ekin = 5.40287885250677 | erot = 14.7110726721716 | epot = -74.5706685202876 | etot = -54.4567169956093 +13000 ekin = 5.49412472240376 | erot = 14.1110805159141 | epot = -74.0619222328995 | etot = -54.4567169945816 +14000 ekin = 5.61167339672267 | erot = 13.5517285104403 | epot = -73.6201189011433 | etot = -54.4567169939804 +15000 ekin = 5.75106060199931 | erot = 13.0453082210512 | epot = -73.2530858167916 | etot = -54.4567169937411 +16000 ekin = 5.90768357006488 | erot = 12.598604457851 | epot = -72.9630050218527 | etot = -54.4567169939368 +17000 ekin = 6.07694775533413 | erot = 12.2121295946256 | epot = -72.7457943445781 | etot = -54.4567169946184 +18000 ekin = 6.25449001016684 | erot = 11.8809581167547 | epot = -72.592165121947 | etot = -54.4567169950255 +19000 ekin = 6.43645340088868 | erot = 11.5970728654628 | epot = -72.490243262259 | etot = -54.4567169959076 +20000 ekin = 6.6197622580152 | erot = 11.3493123188078 | epot = -72.425791573462 | etot = -54.4567169966391 +21000 ekin = 6.80232746725469 | erot = 11.1279704350903 | epot = -72.3870148994526 | etot = -54.4567169971076 +22000 ekin = 6.98311688717153 | erot = 10.9264751205884 | epot = -72.3663090050199 | etot = -54.45671699726 +23000 ekin = 7.1620507977588 | erot = 10.7423327849978 | epot = -72.3611005798631 | etot = -54.4567169971065 +24000 ekin = 7.33972059294154 | erot = 10.5772758543379 | epot = -72.3737134439929 | etot = -54.4567169967134 +25000 ekin = 7.51695157931217 | erot = 10.4365899375969 | epot = -72.4102585131396 | etot = -54.4567169962306 +26000 ekin = 7.69429229269138 | erot = 10.3277639309848 | epot = -72.4787732193801 | etot = -54.4567169957039 +27000 ekin = 7.87150951743594 | erot = 10.2597304033282 | epot = -72.5879569160679 | etot = -54.4567169953037 +28000 ekin = 8.04705135555603 | erot = 10.2410352171351 | epot = -72.7448035678557 | etot = -54.4567169951646 +29000 ekin = 8.21759746027584 | erot = 10.278204159473 | epot = -72.9525186151527 | etot = -54.4567169954039 +30000 ekin = 8.37774171244999 | erot = 10.3742403796597 | epot = -73.2086990882227 | etot = -54.456716996113 +31000 ekin = 8.51990909585288 | erot = 10.5273666264236 | epot = -73.5039927196028 | etot = -54.4567169973263 +32000 ekin = 8.6346526212693 | erot = 10.7302431095275 | epot = -73.8216127297865 | etot = -54.4567169989897 +33000 ekin = 8.71148334085684 | erot = 10.9699651918539 | epot = -74.1381655336438 | etot = -54.4567170009331 +34000 ekin = 8.7403039201086 | erot = 11.2291223208269 | epot = -74.4261432438071 | etot = -54.4567170028716 +35000 ekin = 8.71331622899725 | erot = 11.4879560434145 | epot = -74.6579892768899 | etot = -54.4567170044781 +36000 ekin = 8.62700549413936 | erot = 11.7272789104032 | epot = -74.811001409922 | etot = -54.4567170053794 +37000 ekin = 8.48360146993983 | erot = 11.9311520187439 | epot = -74.8714704944479 | etot = -54.4567170057642 +38000 ekin = 8.29145725510833 | erot = 12.0877651508225 | epot = -74.8359394109119 | etot = -54.456717004981 +39000 ekin = 8.06412808157037 | erot = 12.193949078282 | epot = -74.714794163255 | etot = -54.4567170034026 +40000 ekin = 7.81834916729639 | erot = 12.253681100569 | epot = -74.5287472695191 | etot = -54.4567170016537 +41000 ekin = 7.57153983107097 | erot = 12.2737166637658 | epot = -74.3019734948451 | etot = -54.4567170000083 +42000 ekin = 7.33952905244331 | erot = 12.2616299907499 | epot = -74.0578760417273 | etot = -54.4567169985341 +43000 ekin = 7.13479707854045 | erot = 12.2251663434269 | epot = -73.8166804194395 | etot = -54.4567169974721 +44000 ekin = 6.96549624172367 | erot = 12.1705863869627 | epot = -73.5927996255415 | etot = -54.4567169968552 +45000 ekin = 6.83524241842647 | erot = 12.102386584698 | epot = -73.3943459997481 | etot = -54.4567169966236 +46000 ekin = 6.74353977237846 | erot = 12.0237417555814 | epot = -73.2239985246156 | etot = -54.4567169966557 +47000 ekin = 6.68665226743031 | erot = 11.9373741846293 | epot = -73.0807434488664 | etot = -54.4567169968068 +48000 ekin = 6.65871295716602 | erot = 11.8463562055027 | epot = -72.9617861597099 | etot = -54.4567169970411 +49000 ekin = 6.65288229900598 | erot = 11.7538080029638 | epot = -72.863407299029 | etot = -54.4567169970592 +50000 ekin = 6.66236312881751 | erot = 11.6656641757329 | epot = -72.7847443014508 | etot = -54.4567169969004 +51000 ekin = 6.68111060961808 | erot = 11.589978825656 | epot = -72.7278064318538 | etot = -54.4567169965796 +52000 ekin = 6.70418024749921 | erot = 11.5360562910261 | epot = -72.6969535346928 | etot = -54.4567169961675 +53000 ekin = 6.72772366359068 | erot = 11.5134142818728 | epot = -72.6978549412363 | etot = -54.4567169957729 +54000 ekin = 6.74871337970537 | erot = 11.5307585185411 | epot = -72.7361888937389 | etot = -54.4567169954924 +55000 ekin = 6.76451852991725 | erot = 11.5943746539845 | epot = -72.8156101794049 | etot = -54.4567169955031 +56000 ekin = 6.77243985440136 | erot = 11.706371078097 | epot = -72.9355279283612 | etot = -54.4567169958628 +57000 ekin = 6.7693305358261 | erot = 11.8642156230101 | epot = -73.0902631554553 | etot = -54.4567169966191 +58000 ekin = 6.75138726809276 | erot = 12.0602974501195 | epot = -73.2684017159808 | etot = -54.4567169977685 +59000 ekin = 6.71417128127022 | erot = 12.2820751409018 | epot = -73.4529634214116 | etot = -54.4567169992396 +60000 ekin = 6.65290992288125 | erot = 12.5129009338972 | epot = -73.6225278576791 | etot = -54.4567170009007 +61000 ekin = 6.56310682197134 | erot = 12.7335144723076 | epot = -73.7533382968318 | etot = -54.4567170025529 +62000 ekin = 6.44146338255673 | erot = 12.9241509619383 | epot = -73.8223313484469 | etot = -54.4567170039518 +63000 ekin = 6.28705781387421 | erot = 13.0670338389562 | epot = -73.8108086578477 | etot = -54.4567170050173 +64000 ekin = 6.10266169757333 | erot = 13.1477809820682 | epot = -73.7071596847884 | etot = -54.4567170051469 +65000 ekin = 5.89591130160499 | erot = 13.1592635961174 | epot = -73.5118919021177 | etot = -54.4567170043953 +66000 ekin = 5.67987143865734 | erot = 13.1032095066886 | epot = -73.2397979480404 | etot = -54.4567170026945 +67000 ekin = 5.47246439370584 | erot = 12.9892907727295 | epot = -72.9184721669227 | etot = -54.4567170004874 +68000 ekin = 5.29471721365746 | erot = 12.8325811063867 | epot = -72.5840153180095 | etot = -54.4567169979654 +69000 ekin = 5.16838716298836 | erot = 12.6515610640457 | epot = -72.2766652226416 | etot = -54.4567169956076 +70000 ekin = 5.11230249491464 | erot = 12.4645586086546 | epot = -72.0335780974658 | etot = -54.4567169938966 +71000 ekin = 5.13863171720077 | erot = 12.2861676510944 | epot = -71.8815163616887 | etot = -54.4567169933935 +72000 ekin = 5.24921766817675 | erot = 12.1241146960797 | epot = -71.8300493582336 | etot = -54.4567169939772 +73000 ekin = 5.43495114762277 | erot = 11.9780651684523 | epot = -71.8697333116332 | etot = -54.4567169955581 +74000 ekin = 5.67787386257464 | erot = 11.8411579566072 | epot = -71.9757488169268 | etot = -54.456716997745 +75000 ekin = 5.95416182625064 | erot = 11.7025717830502 | epot = -72.1134506093456 | etot = -54.4567170000447 +76000 ekin = 6.2382481878041 | erot = 11.5508489468451 | epot = -72.2458141366457 | etot = -54.4567170019965 +77000 ekin = 6.50675110372077 | erot = 11.3769606434414 | epot = -72.3404287504472 | etot = -54.456717003285 +78000 ekin = 6.74136703150947 | erot = 11.1763239765936 | epot = -72.3744080118945 | etot = -54.4567170037914 +79000 ekin = 6.93031685726874 | erot = 10.9493830401333 | epot = -72.3364169009801 | etot = -54.456717003578 +80000 ekin = 7.06838579021211 | erot = 10.7008558180271 | epot = -72.2259586110722 | etot = -54.456717002833 +81000 ekin = 7.1559317498921 | erot = 10.4381486680524 | epot = -72.0507974197279 | etot = -54.4567170017834 +82000 ekin = 7.19737561193674 | erot = 10.1696078110443 | epot = -71.8237004236083 | etot = -54.4567170006273 +83000 ekin = 7.19963709941639 | erot = 9.90317661788295 | epot = -71.5595307167935 | etot = -54.4567169994941 +84000 ekin = 7.17081556670968 | erot = 9.64574605090018 | epot = -71.2732786160521 | etot = -54.4567169984422 +85000 ekin = 7.11922963823702 | erot = 9.40317461807806 | epot = -70.9791212537918 | etot = -54.4567169974768 +86000 ekin = 7.05279272914734 | erot = 9.18074070207699 | epot = -70.6902504278042 | etot = -54.4567169965799 +87000 ekin = 6.97863676438084 | erot = 8.98372361344404 | epot = -70.4190773735564 | etot = -54.4567169957315 +88000 ekin = 6.90289111255646 | erot = 8.81786450432879 | epot = -70.1774726118098 | etot = -54.4567169949245 +89000 ekin = 6.83054970527794 | erot = 8.68957087135301 | epot = -69.9768375708001 | etot = -54.4567169941691 +90000 ekin = 6.76539137201343 | erot = 8.6058379604908 | epot = -69.827946325993 | etot = -54.4567169934887 +91000 ekin = 6.70994198518164 | erot = 8.57393232142963 | epot = -69.7405912995254 | etot = -54.4567169929141 +92000 ekin = 6.66547828037082 | erot = 8.60091153027911 | epot = -69.7231068031299 | etot = -54.4567169924799 +93000 ekin = 6.63207907276839 | erot = 8.6930521826077 | epot = -69.7818482475959 | etot = -54.4567169922198 +94000 ekin = 6.60872467795687 | erot = 8.8552421329534 | epot = -69.9206838030737 | etot = -54.4567169921635 +95000 ekin = 6.59344191188633 | erot = 9.09002892498244 | epot = -70.1401878292959 | etot = -54.4567169924271 +96000 ekin = 6.58348503117488 | erot = 9.39676155295733 | epot = -70.4369635770063 | etot = -54.456716992874 +97000 ekin = 6.57555779040081 | erot = 9.77238659111564 | epot = -70.8046613751035 | etot = -54.456716993587 +98000 ekin = 6.56606406506432 | erot = 10.2104006447566 | epot = -71.2331817043844 | etot = -54.4567169945635 +99000 ekin = 6.55138371755681 | erot = 10.7005955684085 | epot = -71.7086962817511 | etot = -54.4567169957858 +100000 ekin = 6.52818215156233 | erot = 11.2291048041215 | epot = -72.2140039528885 | etot = -54.4567169972047 +101000 ekin = 6.49376016387362 | erot = 11.7788216139169 | epot = -72.7292987765295 | etot = -54.4567169987389 +102000 ekin = 6.44644131665531 | erot = 12.3302826834051 | epot = -73.233441000326 | etot = -54.4567170002657 +103000 ekin = 6.38597185526377 | erot = 12.8630533051894 | epot = -73.7057421620907 | etot = -54.4567170016375 +104000 ekin = 6.31387792328062 | erot = 13.3575416630679 | epot = -74.1281365890436 | etot = -54.456717002695 +105000 ekin = 6.23369870065272 | erot = 13.7969859266867 | epot = -74.4874016306547 | etot = -54.4567170033153 +106000 ekin = 6.15159087577044 | erot = 14.1683474790283 | epot = -74.7766553580954 | etot = -54.4567170032966 +107000 ekin = 6.07597686979351 | erot = 14.4651876627013 | epot = -74.9978815355799 | etot = -54.4567170030851 +108000 ekin = 6.01223234716891 | erot = 14.6879971316708 | epot = -75.1569464811456 | etot = -54.4567170023059 +109000 ekin = 5.9671660618815 | erot = 14.8435442892158 | epot = -75.2674273521902 | etot = -54.4567170010929 +110000 ekin = 5.94905536831868 | erot = 14.9434041692653 | epot = -75.3491765372256 | etot = -54.4567169996416 +111000 ekin = 5.96691720967342 | erot = 15.0017805706299 | epot = -75.4254147784705 | etot = -54.4567169981672 +112000 ekin = 6.02963996568477 | erot = 15.0332074410391 | epot = -75.5195644035797 | etot = -54.4567169968558 +113000 ekin = 6.14473557949392 | erot = 15.050627693563 | epot = -75.6520802691319 | etot = -54.456716996075 +114000 ekin = 6.31295582028862 | erot = 15.0641514071753 | epot = -75.833824223199 | etot = -54.4567169957351 +115000 ekin = 6.5317279860067 | erot = 15.0811124191464 | epot = -76.0695574009521 | etot = -54.456716995799 +116000 ekin = 6.79568089094029 | erot = 15.1059058197079 | epot = -76.3583037069103 | etot = -54.4567169962621 +117000 ekin = 7.09592407299215 | erot = 15.1399966271423 | epot = -76.6926376972559 | etot = -54.4567169971214 +118000 ekin = 7.42014276685719 | erot = 15.1819125959101 | epot = -77.058772361131 | etot = -54.4567169983637 +119000 ekin = 7.75294827199775 | erot = 15.2271422568032 | epot = -77.4368075287532 | etot = -54.4567169999523 +120000 ekin = 8.07659193886498 | erot = 15.268102841629 | epot = -77.8014117822893 | etot = -54.4567170017953 +121000 ekin = 8.37212580399509 | erot = 15.2944516166555 | epot = -78.1232944243858 | etot = -54.4567170037352 +122000 ekin = 8.62100116395953 | erot = 15.2939804912639 | epot = -78.3716986607707 | etot = -54.4567170055472 +123000 ekin = 8.80694171731981 | erot = 15.2541500009288 | epot = -78.517808725228 | etot = -54.4567170069794 +124000 ekin = 8.91776467099437 | erot = 15.164053588948 | epot = -78.5385352677523 | etot = -54.4567170078099 +125000 ekin = 8.94674800947867 | erot = 15.0163836749145 | epot = -78.4198486922972 | etot = -54.456717007904 +126000 ekin = 8.89353650630918 | erot = 14.8103820375844 | epot = -78.1606355512052 | etot = -54.4567170073116 +127000 ekin = 8.7629508625382 | erot = 14.5505189841118 | epot = -77.7701868527644 | etot = -54.4567170061144 +128000 ekin = 8.56410993715598 | erot = 14.2447035162395 | epot = -77.2655304577616 | etot = -54.4567170043662 +129000 ekin = 8.30998017116448 | erot = 13.9055852316459 | epot = -76.67228240508 | etot = -54.4567170022696 +130000 ekin = 8.01596533696713 | erot = 13.5489606027722 | epot = -76.0216429397722 | etot = -54.4567170000329 +131000 ekin = 7.69857959330859 | erot = 13.1919558696619 | epot = -75.347252460815 | etot = -54.4567169978444 +132000 ekin = 7.37430715048895 | erot = 12.851283884861 | epot = -74.6823080312056 | etot = -54.4567169958556 +133000 ekin = 7.05869350217223 | erot = 12.5417841519169 | epot = -74.057194648267 | etot = -54.4567169941778 +134000 ekin = 6.76568000840881 | erot = 12.2753517528745 | epot = -73.4977487541602 | etot = -54.4567169928769 +135000 ekin = 6.50716750003275 | erot = 12.0602618213903 | epot = -73.0241463134165 | etot = -54.4567169919934 +136000 ekin = 6.29276806011983 | erot = 11.9007845740752 | epot = -72.6502696257304 | etot = -54.4567169915353 +137000 ekin = 6.12969309854662 | erot = 11.7970866991193 | epot = -72.3834967891649 | etot = -54.456716991499 +138000 ekin = 6.02273320867693 | erot = 11.7455527096604 | epot = -72.2250029101856 | etot = -54.4567169918483 +139000 ekin = 5.97430093912947 | erot = 11.7390915567055 | epot = -72.170109488443 | etot = -54.456716992608 +140000 ekin = 5.98450304637417 | erot = 11.7662502093776 | epot = -72.2074702494665 | etot = -54.4567169937147 +141000 ekin = 6.05123669074375 | erot = 11.8124070325109 | epot = -72.3203607183682 | etot = -54.4567169951136 +142000 ekin = 6.17033803011782 | erot = 11.8605042646639 | epot = -72.4875592915082 | etot = -54.4567169967265 +143000 ekin = 6.33580648591441 | erot = 11.8920252829291 | epot = -72.6845487670624 | etot = -54.456716998219 +144000 ekin = 6.54012675510799 | erot = 11.8891823611252 | epot = -72.8860261161669 | etot = -54.4567169999337 +145000 ekin = 6.77470074055112 | erot = 11.8353291244163 | epot = -73.0667468664381 | etot = -54.4567170014707 +146000 ekin = 7.03037496397093 | erot = 11.7160243954377 | epot = -73.2031163621673 | etot = -54.4567170027587 +147000 ekin = 7.29665364400731 | erot = 11.5220998482973 | epot = -73.27547049583 | etot = -54.4567170035254 +148000 ekin = 7.56413207766569 | erot = 11.2503161699873 | epot = -73.2711652513975 | etot = -54.4567170037445 +149000 ekin = 7.82550108771552 | erot = 10.9039474189382 | epot = -73.1861655100572 | etot = -54.4567170034035 +150000 ekin = 8.07523421780362 | erot = 10.4929157971022 | epot = -73.0248670174482 | etot = -54.4567170025424 +151000 ekin = 8.3098163223035 | erot = 10.0329247877117 | epot = -72.7994581112916 | etot = -54.4567170012765 +152000 ekin = 8.52773011311644 | erot = 9.54384337568687 | epot = -72.5282904885589 | etot = -54.4567169997555 +153000 ekin = 8.72920635330158 | erot = 9.04773752673217 | epot = -72.2336608781799 | etot = -54.4567169981462 +154000 ekin = 8.91578242577698 | erot = 8.56683521279237 | epot = -71.9393346351768 | etot = -54.4567169966075 +155000 ekin = 9.08973687645563 | erot = 8.1216936934817 | epot = -71.6681475652126 | etot = -54.4567169952753 +156000 ekin = 9.25347765695021 | erot = 7.72974563989849 | epot = -71.4399402910998 | etot = -54.4567169942511 +157000 ekin = 9.40896984476819 | erot = 7.40429996451988 | epot = -71.2699868028811 | etot = -54.456716993593 +158000 ekin = 9.55725976320102 | erot = 7.15399036856533 | epot = -71.1679671251185 | etot = -54.4567169933522 +159000 ekin = 9.69799996758521 | erot = 6.98263031176904 | epot = -71.1373472728716 | etot = -54.4567169935173 +160000 ekin = 9.82927262106972 | erot = 6.88943240361959 | epot = -71.1754220187509 | etot = -54.4567169940616 +161000 ekin = 9.947526276393 | erot = 6.86953876421116 | epot = -71.2737820355287 | etot = -54.4567169949245 +162000 ekin = 10.0476688890869 | erot = 6.91484346812827 | epot = -71.4192293532371 | etot = -54.4567169960219 +163000 ekin = 10.123328928587 | erot = 7.01508857895077 | epot = -71.5951345047789 | etot = -54.4567169972412 +164000 ekin = 10.1672866918974 | erot = 7.15919485891775 | epot = -71.7831985492644 | etot = -54.4567169984493 +165000 ekin = 10.1720714801839 | erot = 7.33674388087005 | epot = -71.9655323605553 | etot = -54.4567169995013 +166000 ekin = 10.1307061587117 | erot = 7.53947176071147 | epot = -72.1268949196792 | etot = -54.4567170002561 +167000 ekin = 10.0375550044402 | erot = 7.76257261597399 | epot = -72.2568446210101 | etot = -54.4567170005959 +168000 ekin = 9.88919379239882 | erot = 8.00559837770909 | epot = -72.3515091705551 | etot = -54.4567170004472 +169000 ekin = 9.68518014710124 | erot = 8.27274634403603 | epot = -72.4146434909393 | etot = -54.456716999802 +170000 ekin = 9.42857099718412 | erot = 8.57239606367951 | epot = -72.4576840595929 | etot = -54.4567169987293 +171000 ekin = 9.12604219834231 | erot = 8.91588733602144 | epot = -72.4986465317343 | etot = -54.4567169973706 +172000 ekin = 8.78753113653312 | erot = 9.31569783313693 | epot = -72.5599459655886 | etot = -54.4567169959186 +173000 ekin = 8.43073965989606 | erot = 9.7841793241114 | epot = -72.6716359780365 | etot = -54.4567169940291 +174000 ekin = 8.08793433498408 | erot = 10.330499917481 | epot = -72.8751512464577 | etot = -54.4567169939927 +175000 ekin = 7.76668155628402 | erot = 10.9530367882605 | epot = -73.1764353387626 | etot = -54.4567169942181 +176000 ekin = 7.47150671335435 | erot = 11.6457657834648 | epot = -73.5739894915328 | etot = -54.4567169947137 +177000 ekin = 7.20629810214466 | erot = 12.3991540124657 | epot = -74.0621691100488 | etot = -54.4567169954385 +178000 ekin = 6.9741272880116 | erot = 13.2004427724153 | epot = -74.6312870569044 | etot = -54.4567169964775 +179000 ekin = 6.777261372753 | erot = 14.0344360010824 | epot = -75.2684143712779 | etot = -54.4567169974425 +180000 ekin = 6.61731488748121 | erot = 14.886465584398 | epot = -75.9604974702741 | etot = -54.4567169983949 +181000 ekin = 6.49550388719761 | erot = 15.740890928748 | epot = -76.6931118153624 | etot = -54.4567169994167 +182000 ekin = 6.4129639266329 | erot = 16.5825261501067 | epot = -77.4522070769592 | etot = -54.4567170002196 +183000 ekin = 6.37096768346922 | erot = 17.3990430380152 | epot = -78.2267277223741 | etot = -54.4567170008897 +184000 ekin = 6.37100453718988 | erot = 18.1796029220147 | epot = -79.007324460659 | etot = -54.4567170014544 +185000 ekin = 6.41457925655334 | erot = 18.9145289221487 | epot = -79.7858251806977 | etot = -54.4567170019957 +186000 ekin = 6.50258553919727 | erot = 19.5946185261417 | epot = -80.5539210679911 | etot = -54.4567170026522 +187000 ekin = 6.63421344627162 | erot = 20.2101022369816 | epot = -81.3010326868601 | etot = -54.4567170036069 +188000 ekin = 6.80554165522624 | erot = 20.7494117392046 | epot = -82.0116703994637 | etot = -54.4567170050328 +189000 ekin = 7.00820348124158 | erot = 21.198178393125 | epot = -82.6630988813723 | etot = -54.4567170070057 +190000 ekin = 7.2286852193232 | erot = 21.5391098111538 | epot = -83.2245120398958 | etot = -54.4567170094187 +191000 ekin = 7.4477192848755 | erot = 21.7494170056975 | epot = -83.6538533032756 | etot = -54.4567170127026 +192000 ekin = 7.64125751955868 | erot = 21.804820778351 | epot = -83.902795312323 | etot = -54.4567170144133 +193000 ekin = 7.78828740684676 | erot = 21.699167392686 | epot = -83.9441718146323 | etot = -54.4567170150995 +194000 ekin = 7.87257389701353 | erot = 21.4375246080157 | epot = -83.7668155195151 | etot = -54.4567170144859 +195000 ekin = 7.88499447656609 | erot = 21.0374826850363 | epot = -83.379194174065 | etot = -54.4567170124625 +196000 ekin = 7.82454827833309 | erot = 20.5296762951792 | epot = -82.8109415829978 | etot = -54.4567170094855 +197000 ekin = 7.69767598869487 | erot = 19.9506603805391 | epot = -82.1050533754226 | etot = -54.4567170061886 +198000 ekin = 7.51633971742089 | erot = 19.3369849795413 | epot = -81.3100416995845 | etot = -54.4567170026223 +199000 ekin = 7.29564326175657 | erot = 18.7231663844391 | epot = -80.475526646081 | etot = -54.4567169998853 +200000 ekin = 7.05165448325243 | erot = 18.1349004645742 | epot = -79.6432719456259 | etot = -54.4567169977993 +201000 ekin = 6.79980702715613 | erot = 17.5878866996096 | epot = -78.8444107231904 | etot = -54.4567169964247 +202000 ekin = 6.55389674542505 | erot = 17.0887428909435 | epot = -78.0993566320929 | etot = -54.4567169957244 +203000 ekin = 6.32553934601821 | erot = 16.635910212878 | epot = -77.4181665545157 | etot = -54.4567169956195 +204000 ekin = 6.12389931338586 | erot = 16.2210487374556 | epot = -76.8016650468549 | etot = -54.4567169960135 +205000 ekin = 5.95555747603993 | erot = 15.8306192384133 | epot = -76.2428937112566 | etot = -54.4567169968033 +206000 ekin = 5.82447629752423 | erot = 15.4475601715623 | epot = -75.7287534669561 | etot = -54.4567169978695 +207000 ekin = 5.73209725915215 | erot = 15.053105252153 | epot = -75.24191951037 | etot = -54.4567169990648 +208000 ekin = 5.67763110960464 | erot = 14.6288167787821 | epot = -74.7631648885979 | etot = -54.4567170002112 +209000 ekin = 5.65856116655253 | erot = 14.1588249337379 | epot = -74.274103101405 | etot = -54.4567170011145 +210000 ekin = 5.67128286639217 | erot = 13.6320871718289 | epot = -73.7600870398271 | etot = -54.456717001606 +211000 ekin = 5.71170580201778 | erot = 13.0442947184013 | epot = -73.2127175220048 | etot = -54.4567170015858 +212000 ekin = 5.77563179366534 | erot = 12.3989793850584 | epot = -72.631328179774 | etot = -54.4567170010502 +213000 ekin = 5.85883529486842 | erot = 11.7074993993216 | epot = -72.0230516942805 | etot = -54.4567170000905 +214000 ekin = 5.95694378807573 | erot = 10.9878661192751 | epot = -71.4015269062056 | etot = -54.4567169988548 +215000 ekin = 6.06530909503309 | erot = 10.2626621519509 | epot = -70.7846882444977 | etot = -54.4567169975137 +216000 ekin = 6.17900319439831 | erot = 9.55646209150858 | epot = -70.1921822821386 | etot = -54.4567169962318 +217000 ekin = 6.29293379836523 | erot = 8.89318379220252 | epot = -69.6428345857182 | etot = -54.4567169951505 +218000 ekin = 6.40198693071945 | erot = 8.29373644845956 | epot = -69.1524403735559 | etot = -54.4567169943768 +219000 ekin = 6.50112265239607 | erot = 7.77424405643308 | epot = -68.7320837028041 | etot = -54.456716993975 +220000 ekin = 6.5854259900538 | erot = 7.34501698346227 | epot = -68.387159967471 | etot = -54.4567169939549 +221000 ekin = 6.65016990044527 | erot = 7.01032033730988 | epot = -68.1172072320316 | etot = -54.4567169942764 +222000 ekin = 6.69094775781806 | erot = 6.76886488025023 | epot = -67.916529632925 | etot = -54.4567169948567 +223000 ekin = 6.70389570636201 | erot = 6.61485079073771 | epot = -67.7754634926876 | etot = -54.4567169955879 +224000 ekin = 6.68598136532681 | erot = 6.53933986021686 | epot = -67.6820382218994 | etot = -54.4567169963558 +225000 ekin = 6.63530548008065 | erot = 6.53171636120698 | epot = -67.6237388383031 | etot = -54.4567169970154 +226000 ekin = 6.55135057790585 | erot = 6.58128483353357 | epot = -67.5893524090299 | etot = -54.4567169975904 +227000 ekin = 6.43512370214175 | erot = 6.67791109034028 | epot = -67.5697517904632 | etot = -54.4567169979811 +228000 ekin = 6.2891897097421 | erot = 6.81247705117203 | epot = -67.5583837590954 | etot = -54.4567169981813 +229000 ekin = 6.11756588060394 | erot = 6.97743477794333 | epot = -67.5517176567565 | etot = -54.4567169982092 +230000 ekin = 5.92551276691658 | erot = 7.16674212049509 | epot = -67.5489718855092 | etot = -54.4567169980975 +231000 ekin = 5.71926565755888 | erot = 7.37564891103015 | epot = -67.5516315664655 | etot = -54.4567169978765 +232000 ekin = 5.50574389394642 | erot = 7.60035647333501 | epot = -67.5628173648775 | etot = -54.4567169975961 +233000 ekin = 5.29225977425841 | erot = 7.83770399532855 | epot = -67.586680766864 | etot = -54.456716997277 +234000 ekin = 5.08624392068214 | erot = 8.08503631201065 | epot = -67.6279972296341 | etot = -54.4567169969414 +235000 ekin = 4.89494104384804 | erot = 8.33999580226642 | epot = -67.6916538427518 | etot = -54.4567169966373 +236000 ekin = 4.72509234581121 | erot = 8.6002992433848 | epot = -67.782108585585 | etot = -54.456716996389 +237000 ekin = 4.58266021003873 | erot = 8.86357795327266 | epot = -67.9029551595412 | etot = -54.4567169962298 +238000 ekin = 4.47254260204247 | erot = 9.12720418840754 | epot = -68.0564637866322 | etot = -54.4567169961822 +239000 ekin = 4.39833350162575 | erot = 9.38820734227518 | epot = -68.2432578401578 | etot = -54.4567169962569 +240000 ekin = 4.36216127770996 | erot = 9.64334632220632 | epot = -68.462224596357 | etot = -54.4567169964407 +241000 ekin = 4.36462932001306 | erot = 9.88937569308421 | epot = -68.7107220098002 | etot = -54.4567169967029 +242000 ekin = 4.40486892553746 | erot = 10.1234451005874 | epot = -68.9850310231344 | etot = -54.4567169970095 +243000 ekin = 4.48069651384412 | erot = 10.3436703820956 | epot = -69.2810838932206 | etot = -54.4567169972809 +244000 ekin = 4.58885218173589 | erot = 10.5497495785184 | epot = -69.5953187577396 | etot = -54.4567169974854 +245000 ekin = 4.72528226906678 | erot = 10.7433460022161 | epot = -69.9253452688674 | etot = -54.4567169975846 +246000 ekin = 4.88542118270109 | erot = 10.9282390794581 | epot = -70.2703772597352 | etot = -54.456716997576 +247000 ekin = 5.06442778965819 | erot = 11.1101246208806 | epot = -70.6312694080245 | etot = -54.4567169974857 +248000 ekin = 5.25733886261718 | erot = 11.29603558528 | epot = -71.010091445268 | etot = -54.4567169973708 +249000 ekin = 5.45911617616127 | erot = 11.4934186026681 | epot = -71.4092517761424 | etot = -54.456716997313 +250000 ekin = 5.66458445083577 | erot = 11.7089626303623 | epot = -71.830264078606 | etot = -54.4567169974079 +251000 ekin = 5.86828470152281 | erot = 11.9473320827919 | epot = -72.272333782062 | etot = -54.4567169977473 +252000 ekin = 6.06430127912922 | erot = 12.2100106162568 | epot = -72.7310288937809 | etot = -54.4567169983949 +253000 ekin = 6.24616780492761 | erot = 12.494513748408 | epot = -73.1973985526896 | etot = -54.4567169993539 +254000 ekin = 6.40690922038896 | erot = 12.7941888151854 | epot = -73.6578150361466 | etot = -54.4567170005723 +255000 ekin = 6.5393836854708 | erot = 13.0989475895866 | epot = -74.09504827693 | etot = -54.4567170018726 +256000 ekin = 6.63705992686618 | erot = 13.3969420757797 | epot = -74.4907190057148 | etot = -54.4567170030689 +257000 ekin = 6.69484132858293 | erot = 13.6765522910225 | epot = -74.8281106235613 | etot = -54.4567170039558 +258000 ekin = 6.70989585739654 | erot = 13.9284862768558 | epot = -75.0950991386068 | etot = -54.4567170043544 +259000 ekin = 6.68225912100175 | erot = 14.1474604164245 | epot = -75.2864365416673 | etot = -54.456717004241 +260000 ekin = 6.61492696705933 | erot = 14.3327847112053 | epot = -75.4044286819652 | etot = -54.4567170037005 +261000 ekin = 6.51342916846536 | erot = 14.4875948089552 | epot = -75.4577409802919 | etot = -54.4567170028714 +262000 ekin = 6.38502298989557 | erot = 14.6177175279255 | epot = -75.4594575197531 | etot = -54.456717001932 +263000 ekin = 6.23773151258861 | erot = 14.730099973026 | epot = -75.4245484866763 | etot = -54.4567170010617 +264000 ekin = 6.07942833310793 | erot = 14.8312906384176 | epot = -75.3674359719046 | etot = -54.456717000379 +265000 ekin = 5.91711592011929 | erot = 14.9263499746167 | epot = -75.3001828947035 | etot = -54.4567169999675 +266000 ekin = 5.7564789891914 | erot = 15.018125069079 | epot = -75.2313210581377 | etot = -54.4567169998673 +267000 ekin = 5.60177946975274 | erot = 15.1067951880419 | epot = -75.1652916578647 | etot = -54.4567170000701 +268000 ekin = 5.45615379098727 | erot = 15.1897452349394 | epot = -75.1026160264288 | etot = -54.4567170005022 +269000 ekin = 5.32235014694693 | erot = 15.2617179030259 | epot = -75.0407850514157 | etot = -54.4567170014429 +270000 ekin = 5.20387607982337 | erot = 15.3135128498233 | epot = -74.9741059315122 | etot = -54.4567170018656 +271000 ekin = 5.10637822315298 | erot = 15.3372496535252 | epot = -74.9003448785808 | etot = -54.4567170019026 +272000 ekin = 5.0388518748126 | erot = 15.327624841932 | epot = -74.8231937182346 | etot = -54.45671700149 +273000 ekin = 5.01411589731478 | erot = 15.2821745715711 | epot = -74.753007469433 | etot = -54.4567170005471 +274000 ekin = 5.04786741773059 | erot = 15.2025250199031 | epot = -74.7071094369017 | etot = -54.456716999268 +275000 ekin = 5.15594350432443 | erot = 15.0944700838399 | epot = -74.7071305861059 | etot = -54.4567169979416 +276000 ekin = 5.35014893903254 | erot = 14.9659361282872 | epot = -74.7728020645917 | etot = -54.456716997272 +277000 ekin = 5.63387543033584 | erot = 14.8238652605444 | epot = -74.9144576883746 | etot = -54.4567169974944 +278000 ekin = 5.9992050625418 | erot = 14.6727240463587 | epot = -75.1286461075964 | etot = -54.4567169986959 +279000 ekin = 6.42692112008834 | erot = 14.5136996025157 | epot = -75.3973377231713 | etot = -54.4567170005673 +280000 ekin = 6.88964247825228 | erot = 14.3457897766202 | epot = -75.6921492574948 | etot = -54.4567170026223 +281000 ekin = 7.35680808435014 | erot = 14.1678692303747 | epot = -75.9813943196878 | etot = -54.4567170049629 +282000 ekin = 7.79894530205569 | erot = 13.97831316129 | epot = -76.233975469457 | etot = -54.4567170061112 +283000 ekin = 8.19329732426334 | erot = 13.7802856701195 | epot = -76.4303000007534 | etot = -54.4567170063705 +284000 ekin = 8.52584895841343 | erot = 13.5821656429456 | epot = -76.5647316071554 | etot = -54.4567170057964 +285000 ekin = 8.79110175655349 | erot = 13.3960594628958 | epot = -76.6438782240551 | etot = -54.4567170046058 +286000 ekin = 8.99062132696418 | erot = 13.236122516321 | epot = -76.6834608463903 | etot = -54.4567170031052 +287000 ekin = 9.13075096351883 | erot = 13.1164152547882 | epot = -76.703883219916 | etot = -54.456717001609 +288000 ekin = 9.22014020608195 | erot = 13.0487281533272 | epot = -76.7255853597968 | etot = -54.4567170003877 +289000 ekin = 9.26758159069438 | erot = 13.0407526423324 | epot = -76.7650512326496 | etot = -54.4567169996229 +290000 ekin = 9.2804545878987 | erot = 13.0948897576411 | epot = -76.8320613449326 | etot = -54.4567169993928 +291000 ekin = 9.26388652305205 | erot = 13.2078630291939 | epot = -76.9284665519251 | etot = -54.4567169996791 +292000 ekin = 9.22058026560491 | erot = 13.371134477086 | epot = -77.0484317430758 | etot = -54.4567170003849 +293000 ekin = 9.15114447321159 | erot = 13.5719438956133 | epot = -77.1798053701999 | etot = -54.456717001375 +294000 ekin = 9.05470928641344 | erot = 13.7944688657478 | epot = -77.3058951547474 | etot = -54.4567170025862 +295000 ekin = 8.92962793964952 | erot = 14.0209919623942 | epot = -77.4073369058163 | etot = -54.4567170037725 +296000 ekin = 8.77413837932213 | erot = 14.2337556111685 | epot = -77.4646109953927 | etot = -54.4567170049021 +297000 ekin = 8.58694141176616 | erot = 14.415611799112 | epot = -77.4592702167747 | etot = -54.4567170058966 +298000 ekin = 8.3677146408304 | erot = 14.5507736801909 | epot = -77.3752053276984 | etot = -54.4567170066771 +299000 ekin = 8.1175782838731 | erot = 14.6256180333538 | epot = -77.199913324391 | etot = -54.4567170071641 +300000 ekin = 7.83948860310923 | erot = 14.6295386097215 | epot = -76.9257442201147 | etot = -54.4567170072839 +301000 ekin = 7.53848779196876 | erot = 14.5557753435617 | epot = -76.5509801425209 | etot = -54.4567170069904 +302000 ekin = 7.22172227244953 | erot = 14.4020558262223 | epot = -76.0804951049517 | etot = -54.4567170062799 +303000 ekin = 6.89817001546493 | erot = 14.1708739456024 | epot = -75.5257609662668 | etot = -54.4567170051995 +304000 ekin = 6.5780826193155 | erot = 13.8692983758872 | epot = -74.9040979990421 | etot = -54.4567170038394 +305000 ekin = 6.2722234776866 | erot = 13.5083194093766 | epot = -74.237259889379 | etot = -54.4567170023159 +306000 ekin = 5.99103930573308 | erot = 13.1018578904741 | epot = -73.5496141969571 | etot = -54.4567170007499 +307000 ekin = 5.74391705620338 | erot = 12.6656285179015 | epot = -72.8662625733495 | etot = -54.4567169992446 +308000 ekin = 5.53864734382918 | erot = 12.2160468439072 | epot = -72.2114111856066 | etot = -54.4567169978702 +309000 ekin = 5.38115498326384 | erot = 11.7690964633624 | epot = -71.6069684433639 | etot = -54.4567169967377 +310000 ekin = 5.27549820636912 | erot = 11.3394194656006 | epot = -71.0716346677099 | etot = -54.4567169957402 +311000 ekin = 5.22401044243336 | erot = 10.9405074525337 | epot = -70.6212348899248 | etot = -54.4567169949577 +312000 ekin = 5.22752009860295 | erot = 10.5837867729379 | epot = -70.2680238659518 | etot = -54.4567169944109 +313000 ekin = 5.28556911025189 | erot = 10.2780287119632 | epot = -70.0203148163499 | etot = -54.4567169941348 +314000 ekin = 5.39655367391962 | erot = 10.0287341725174 | epot = -69.8820048406112 | etot = -54.4567169941742 +315000 ekin = 5.55776516265775 | erot = 9.83752336499865 | epot = -69.8520055222255 | etot = -54.4567169945691 +316000 ekin = 5.7653530457615 | erot = 9.70164580928948 | epot = -69.9237158503973 | etot = -54.4567169953463 +317000 ekin = 6.01426692501809 | erot = 9.61377206320262 | epot = -70.0847559847169 | etot = -54.4567169964962 +318000 ekin = 6.29825476429367 | erot = 9.56224828021495 | epot = -70.3172200424689 | etot = -54.4567169979603 +319000 ekin = 6.60999451535819 | erot = 9.53197557681878 | epot = -70.5986870917947 | etot = -54.4567169996177 +320000 ekin = 6.94141382335311 | erot = 9.50599899522209 | epot = -70.9041298198628 | etot = -54.4567170012876 +321000 ekin = 7.28420684013784 | erot = 9.46773994829997 | epot = -71.2086637911906 | etot = -54.4567170027528 +322000 ekin = 7.63049375597147 | erot = 9.40359379845071 | epot = -71.4908045582218 | etot = -54.4567170037996 +323000 ekin = 7.97350371440688 | erot = 9.30540350738197 | epot = -71.7356242260594 | etot = -54.4567170042706 +324000 ekin = 8.30812216472291 | erot = 9.17221603057476 | epot = -71.9370551994056 | etot = -54.4567170041079 +325000 ekin = 8.63115493818506 | erot = 9.01082149334007 | epot = -72.0986934348975 | etot = -54.4567170033723 +326000 ekin = 8.94122829509857 | erot = 8.83486894706814 | epot = -72.2328142444007 | etot = -54.456717002234 +327000 ekin = 9.2383416399717 | erot = 8.66273411451335 | epot = -72.3577927554137 | etot = -54.4567170009287 +328000 ekin = 9.52317541129448 | erot = 8.51461710979976 | epot = -72.494509520808 | etot = -54.4567169997138 +329000 ekin = 9.79629908031618 | erot = 8.40945765598148 | epot = -72.662473735117 | etot = -54.4567169988193 +330000 ekin = 10.0574197993405 | erot = 8.36217436293344 | epot = -72.8763111606947 | etot = -54.4567169984207 +331000 ekin = 10.3047815002149 | erot = 8.38155728442706 | epot = -73.1430557832698 | etot = -54.4567169986279 +332000 ekin = 10.5347934531765 | erot = 8.46897862473395 | epot = -73.4604890773827 | etot = -54.4567169994722 +333000 ekin = 10.7419525181563 | erot = 8.61799790191855 | epot = -73.8166674209773 | etot = -54.4567170009025 +334000 ekin = 10.9191228830018 | erot = 8.81492290908233 | epot = -74.1907627948531 | etot = -54.456717002769 +335000 ekin = 11.0582310034251 | erot = 9.04039212109867 | epot = -74.5553401293494 | etot = -54.4567170048256 +336000 ekin = 11.1513905495702 | erot = 9.27198870541487 | epot = -74.8800962617268 | etot = -54.4567170067418 +337000 ekin = 11.1923691999824 | erot = 9.48771814312567 | epot = -75.1368043512572 | etot = -54.4567170081491 +338000 ekin = 11.1781584914541 | erot = 9.66988639695432 | epot = -75.304761897128 | etot = -54.4567170087196 +339000 ekin = 11.110273163195 | erot = 9.80861367328994 | epot = -75.3756038447384 | etot = -54.4567170082535 +340000 ekin = 10.9953796290017 | erot = 9.90409604937616 | epot = -75.3561926851294 | etot = -54.4567170067515 +341000 ekin = 10.8449930881317 | erot = 9.96693425469623 | epot = -75.2686443472476 | etot = -54.4567170044196 +342000 ekin = 10.6742553473666 | erot = 10.0163686561537 | epot = -75.1473410051374 | etot = -54.4567170016172 +343000 ekin = 10.5000860602567 | erot = 10.0768729195859 | epot = -75.0336759786075 | etot = -54.4567169987649 +344000 ekin = 10.3391511438661 | erot = 10.1739718598885 | epot = -74.9698400000093 | etot = -54.4567169962547 +345000 ekin = 10.2060562002225 | erot = 10.3301918101523 | epot = -74.9929650047638 | etot = -54.4567169943891 +346000 ekin = 10.1120018691326 | erot = 10.5617784619961 | epot = -75.1304973244953 | etot = -54.4567169933667 +347000 ekin = 10.0639419677312 | erot = 10.8764329835278 | epot = -75.3970919445539 | etot = -54.4567169932949 +348000 ekin = 10.0641555602939 | erot = 11.2720257324416 | epot = -75.7928982869476 | etot = -54.4567169942121 +349000 ekin = 10.1101145523998 | erot = 11.7361477401378 | epot = -76.3029792886303 | etot = -54.4567169960927 +350000 ekin = 10.1945825218777 | erot = 12.2464414545011 | epot = -76.8977409752211 | etot = -54.4567169988423 +351000 ekin = 10.3059767731242 | erot = 12.7718298178647 | epot = -77.5345235932589 | etot = -54.45671700227 +352000 ekin = 10.4291136841137 | erot = 13.2749133139495 | epot = -78.1607440041122 | etot = -54.456717006049 +353000 ekin = 10.5464827220645 | erot = 13.715787024313 | epot = -78.7189867560902 | etot = -54.4567170097128 +354000 ekin = 10.640108173953 | erot = 14.0572291869667 | epot = -79.1540543736269 | etot = -54.4567170127073 +355000 ekin = 10.6938478547007 | erot = 14.2706326977504 | epot = -79.4211975669542 | etot = -54.456717014503 +356000 ekin = 10.6957117760324 | erot = 14.3414067966647 | epot = -79.4938355874482 | etot = -54.4567170147512 +357000 ekin = 10.6396104112823 | erot = 14.2722652226267 | epot = -79.3685926473108 | etot = -54.4567170134019 +358000 ekin = 10.5262520486607 | erot = 14.0832401802047 | epot = -79.066209238702 | etot = -54.4567170098366 +359000 ekin = 10.3670012344474 | erot = 13.8092169878407 | epot = -78.6329352288687 | etot = -54.4567170065806 +360000 ekin = 10.1730345911612 | erot = 13.4915235481061 | epot = -78.1212751423994 | etot = -54.456717003132 +361000 ekin = 9.95554687781411 | erot = 13.1714216600755 | epot = -77.5836855379466 | etot = -54.456717000057 +362000 ekin = 9.72626696401215 | erot = 12.8843171182361 | epot = -77.0673010799981 | etot = -54.4567169977498 +363000 ekin = 9.49594699774894 | erot = 12.6552376501816 | epot = -76.6079016443356 | etot = -54.456716996405 +364000 ekin = 9.27348051447418 | erot = 12.4966397003795 | epot = -76.2268372108837 | etot = -54.45671699603 +365000 ekin = 9.06556428137841 | erot = 12.4084359560849 | epot = -75.9307172339607 | etot = -54.4567169964974 +366000 ekin = 8.8767156877772 | erot = 12.3798183116203 | epot = -75.7132509969821 | etot = -54.4567169975845 +367000 ekin = 8.70950256435238 | erot = 12.3923063931854 | epot = -75.5585259565708 | etot = -54.456716999033 +368000 ekin = 8.56482533239843 | erot = 12.4233361953136 | epot = -75.4448785283136 | etot = -54.4567170006016 +369000 ekin = 8.44216266247639 | erot = 12.4496962572969 | epot = -75.3485759218763 | etot = -54.456717002103 +370000 ekin = 8.33975827581587 | erot = 12.4502709028933 | epot = -75.2467461821205 | etot = -54.4567170034114 +371000 ekin = 8.25479796578774 | erot = 12.407860932567 | epot = -75.1193759028043 | etot = -54.4567170044495 +372000 ekin = 8.1836687896073 | erot = 12.3101981041747 | epot = -74.950583898938 | etot = -54.4567170051561 +373000 ekin = 8.12237120099796 | erot = 12.150469466896 | epot = -74.7295576733628 | etot = -54.4567170054689 +374000 ekin = 8.06677539353194 | erot = 11.9273562293612 | epot = -74.4508486283192 | etot = -54.456717005426 +375000 ekin = 8.01350111913413 | erot = 11.645320521957 | epot = -74.1155386458676 | etot = -54.4567170047766 +376000 ekin = 7.96091572447976 | erot = 11.3149868234253 | epot = -73.7326195516215 | etot = -54.4567170037164 +377000 ekin = 7.90852881942141 | erot = 10.9517029979008 | epot = -73.3169488196991 | etot = -54.4567170023769 +378000 ekin = 7.85672904350658 | erot = 10.5738384909262 | epot = -72.887284535377 | etot = -54.4567170009443 +379000 ekin = 7.80630927767902 | erot = 10.2005458441653 | epot = -72.4635721214624 | etot = -54.4567169996181 +380000 ekin = 7.75800079078551 | erot = 9.8494529907635 | epot = -72.064170780094 | etot = -54.456716998545 +381000 ekin = 7.71644600862591 | erot = 9.53800624561232 | epot = -71.7111692500814 | etot = -54.4567169958432 +382000 ekin = 7.68441527892619 | erot = 9.27832089835142 | epot = -71.4194531731731 | etot = -54.4567169958955 +383000 ekin = 7.65787566183404 | erot = 9.07303517126605 | epot = -71.187627829087 | etot = -54.4567169959869 +384000 ekin = 7.63460910810198 | erot = 8.9224118898537 | epot = -71.0137379939037 | etot = -54.456716995948 +385000 ekin = 7.6149535164395 | erot = 8.82611541868757 | epot = -70.8977859308139 | etot = -54.4567169956869 +386000 ekin = 7.60189486281613 | erot = 8.78441843695066 | epot = -70.8430302949976 | etot = -54.4567169952308 +387000 ekin = 7.60041891103307 | erot = 8.79838942462568 | epot = -70.8555253303886 | etot = -54.4567169947299 +388000 ekin = 7.61622683362204 | erot = 8.86894752211043 | epot = -70.9418913501462 | etot = -54.4567169944138 +389000 ekin = 7.65411397461264 | erot = 8.99508106939575 | epot = -71.1059120385311 | etot = -54.4567169945227 +390000 ekin = 7.71640194413937 | erot = 9.17181221608584 | epot = -71.3449311554853 | etot = -54.4567169952601 +391000 ekin = 7.80179289421955 | erot = 9.38846927313634 | epot = -71.6469791640544 | etot = -54.4567169966985 +392000 ekin = 7.90489667240788 | erot = 9.62803617098498 | epot = -71.9896498421672 | etot = -54.4567169987743 +393000 ekin = 8.01656398898028 | erot = 9.86778742621853 | epot = -72.3410684164769 | etot = -54.4567170012781 +394000 ekin = 8.12500523168265 | erot = 10.0813107732248 | epot = -72.6630330087891 | etot = -54.4567170038816 +395000 ekin = 8.21751488333172 | erot = 10.2416672650812 | epot = -72.9158991546114 | etot = -54.4567170061985 +396000 ekin = 8.2824936976285 | erot = 10.3253499492592 | epot = -73.0645606546968 | etot = -54.456717007809 +397000 ekin = 8.3113926603245 | erot = 10.3159449128745 | epot = -73.0840545817383 | etot = -54.4567170085394 +398000 ekin = 8.30021982541439 | erot = 10.2060347710596 | epot = -72.9629716046272 | etot = -54.4567170081532 +399000 ekin = 8.25031816200703 | erot = 9.99940615794297 | epot = -72.7064413267589 | etot = -54.4567170068089 +400000 ekin = 8.16827445227634 | erot = 9.7097015502967 | epot = -72.3346930072091 | etot = -54.456717004636 +401000 ekin = 8.06453103741583 | erot = 9.35834706105757 | epot = -71.8795951005835 | etot = -54.4567170021101 +402000 ekin = 7.95192509945075 | erot = 8.97202468748702 | epot = -71.3806667861405 | etot = -54.4567169992027 +403000 ekin = 7.84555125758021 | erot = 8.57971802937037 | epot = -70.8819862833966 | etot = -54.456716996446 +404000 ekin = 7.76002341839152 | erot = 8.20898478878102 | epot = -70.425725201349 | etot = -54.4567169941765 +405000 ekin = 7.70732931836054 | erot = 7.8837751017023 | epot = -70.0478214124161 | etot = -54.4567169923533 +406000 ekin = 7.69678612080616 | erot = 7.62266799265398 | epot = -69.7761711045908 | etot = -54.4567169911307 +407000 ekin = 7.73513354697998 | erot = 7.43808993656357 | epot = -69.6299404740833 | etot = -54.4567169905398 +408000 ekin = 7.82571657241241 | erot = 7.33617130722911 | epot = -69.6186048702079 | etot = -54.4567169905664 +409000 ekin = 7.96844969704685 | erot = 7.31680539063558 | epot = -69.7419720788819 | etot = -54.4567169911994 +410000 ekin = 8.15983887506257 | erot = 7.37383443939548 | epot = -69.9903903068786 | etot = -54.4567169924205 +411000 ekin = 8.39302325865663 | erot = 7.4953976334526 | epot = -70.3451378862939 | etot = -54.4567169941847 +412000 ekin = 8.65789214073318 | erot = 7.66460030904681 | epot = -70.7792094461797 | etot = -54.4567169963997 +413000 ekin = 8.94143674964541 | erot = 7.86072523711374 | epot = -71.2588789856516 | etot = -54.4567169988925 +414000 ekin = 9.22856273978891 | erot = 8.06118997496246 | epot = -71.7464697161389 | etot = -54.4567170013875 +415000 ekin = 9.50353222598334 | erot = 8.24426927837509 | epot = -72.2045185078928 | etot = -54.4567170035344 +416000 ekin = 9.75196200032965 | erot = 8.39224874053139 | epot = -72.6009277458497 | etot = -54.4567170049887 +417000 ekin = 9.9629449386187 | erot = 8.49428522215829 | epot = -72.9139471663249 | etot = -54.4567170055479 +418000 ekin = 10.1306180934885 | erot = 8.54795226111053 | epot = -73.1352873597359 | etot = -54.4567170051369 +419000 ekin = 10.2546096453504 | erot = 8.55936156101561 | epot = -73.2706882103206 | etot = -54.4567170039546 +420000 ekin = 10.3392413847947 | erot = 8.54150946849157 | epot = -73.3374678555919 | etot = -54.4567170023057 +421000 ekin = 10.3918587231919 | erot = 8.51150598433048 | epot = -73.3600817080363 | etot = -54.4567170005139 +422000 ekin = 10.4208785143884 | erot = 8.4877866554269 | epot = -73.3653821686634 | etot = -54.4567169988481 +423000 ekin = 10.4340350336987 | erot = 8.48770021699104 | epot = -73.3784522482328 | etot = -54.456716997543 +424000 ekin = 10.4370437707939 | erot = 8.52571262940896 | epot = -73.4194733968421 | etot = -54.4567169966392 +425000 ekin = 10.4323779106235 | erot = 8.61252848638176 | epot = -73.5016237919849 | etot = -54.4567173949797 +426000 ekin = 10.1027691140753 | erot = 8.31084890989174 | epot = -72.8703349960224 | etot = -54.4567169720554 +427000 ekin = 10.5737761012621 | erot = 8.79661991597699 | epot = -73.8271134052882 | etot = -54.4567173880491 +428000 ekin = 10.6073086148619 | erot = 9.02815734228935 | epot = -74.0921832808639 | etot = -54.4567173237126 +429000 ekin = 10.5962992474437 | erot = 9.29502326253138 | epot = -74.3480398354772 | etot = -54.4567173255021 +430000 ekin = 10.5389640746118 | erot = 9.58950094091545 | epot = -74.5851823430212 | etot = -54.4567173274939 +431000 ekin = 10.4245600707616 | erot = 9.89254945457005 | epot = -74.7738268547387 | etot = -54.4567173294071 +432000 ekin = 10.2456183701228 | erot = 10.1831375483389 | epot = -74.8854732493764 | etot = -54.4567173309147 +433000 ekin = 10.0001839880906 | erot = 10.4408608802914 | epot = -74.8977622000884 | etot = -54.4567173317063 +434000 ekin = 9.69355282025833 | erot = 10.6487620299407 | epot = -74.7990321817699 | etot = -54.4567173315709 +435000 ekin = 9.33897175581629 | erot = 10.7957385369187 | epot = -74.5914276231967 | etot = -54.4567173304618 +436000 ekin = 8.95691803307971 | erot = 10.8779295163378 | epot = -74.2915648779456 | etot = -54.4567173285281 +437000 ekin = 8.5729208976939 | erot = 10.8987288383879 | epot = -73.9283670621617 | etot = -54.4567173260799 +438000 ekin = 8.21432291139599 | erot = 10.8675107992332 | epot = -73.5385510341301 | etot = -54.4567173235009 +439000 ekin = 7.90671191648676 | erot = 10.7975744645269 | epot = -73.1610037021589 | etot = -54.4567173211452 +440000 ekin = 7.67083057756313 | erot = 10.7040012563597 | epot = -72.8315491531736 | etot = -54.4567173192507 +441000 ekin = 7.52056261878233 | erot = 10.6019893788208 | epot = -72.5792693155245 | etot = -54.4567173179214 +442000 ekin = 7.46221677065886 | erot = 10.5058719364342 | epot = -72.4248060242353 | etot = -54.4567173171422 +443000 ekin = 7.49495713472296 | erot = 10.4286506059608 | epot = -72.3803250575281 | etot = -54.4567173168443 +444000 ekin = 7.61199665328085 | erot = 10.3816668192465 | epot = -72.4503807894806 | etot = -54.4567173169533 +445000 ekin = 7.80212113162776 | erot = 10.3740565458178 | epot = -72.6328949948733 | etot = -54.4567173174277 +446000 ekin = 8.05121208710603 | erot = 10.4118503345047 | epot = -72.9197797398594 | etot = -54.4567173182487 +447000 ekin = 8.34364339004613 | erot = 10.4968771153954 | epot = -73.2972378248874 | etot = -54.4567173194459 +448000 ekin = 8.66325116930049 | erot = 10.6256625167956 | epot = -73.7456310070778 | etot = -54.4567173209817 +449000 ekin = 8.99432108684567 | erot = 10.788980920788 | epot = -74.2400193304163 | etot = -54.4567173227827 +450000 ekin = 9.32245948922637 | erot = 10.9722541224535 | epot = -74.751430936395 | etot = -54.4567173247151 +451000 ekin = 9.63536145903598 | erot = 11.1568985326443 | epot = -75.2489773182791 | etot = -54.4567173265988 +452000 ekin = 9.92347885287827 | erot = 11.3224562063141 | epot = -75.7026523874227 | etot = -54.4567173282304 +453000 ekin = 10.1805354635802 | erot = 11.4491361056682 | epot = -76.0863888986905 | etot = -54.4567173294422 +454000 ekin = 10.4037376220647 | erot = 11.5201500068694 | epot = -76.3806049590722 | etot = -54.4567173301382 +455000 ekin = 10.5935799379614 | erot = 11.5233605384484 | epot = -76.5736578067262 | etot = -54.4567173303164 +456000 ekin = 10.7532157912704 | erot = 11.45198578839 | epot = -76.6619189097202 | etot = -54.4567173300598 +457000 ekin = 10.8874528211611 | erot = 11.3044013916393 | epot = -76.6485715423045 | etot = -54.456717329504 +458000 ekin = 11.0015356719994 | erot = 11.0833330749703 | epot = -76.5415860757781 | etot = -54.4567173288083 +459000 ekin = 11.0999386292695 | erot = 10.7947718565247 | epot = -76.351427813892 | etot = -54.4567173280978 +460000 ekin = 11.1853921968751 | erot = 10.4469386378716 | epot = -76.08904816222 | etot = -54.4567173274733 +461000 ekin = 11.2582527529419 | erot = 10.0494375630547 | epot = -75.7644076429679 | etot = -54.4567173269713 +462000 ekin = 11.3163535530636 | erot = 9.6127305658376 | epot = -75.3858014454931 | etot = -54.4567173265919 +463000 ekin = 11.3552901634181 | erot = 9.14782741079218 | epot = -74.9598349005202 | etot = -54.4567173263099 +464000 ekin = 11.3690501275197 | erot = 8.66606699695009 | epot = -74.4918344505388 | etot = -54.456717326069 +465000 ekin = 11.3509395537104 | erot = 8.17907283455601 | epot = -73.9867297140495 | etot = -54.4567173257831 +466000 ekin = 11.2946941726445 | erot = 7.69877194992159 | epot = -73.4501834479714 | etot = -54.4567173254054 +467000 ekin = 11.1954789031938 | erot = 7.23723472358706 | epot = -72.8894309516824 | etot = -54.4567173249016 +468000 ekin = 11.0507711892684 | erot = 6.80628316338651 | epot = -72.3137716769225 | etot = -54.4567173242676 +469000 ekin = 10.8610622879441 | erot = 6.41684853510692 | epot = -71.7346281465774 | etot = -54.4567173235264 +470000 ekin = 10.6303293037576 | erot = 6.07816222727485 | epot = -71.1652088537423 | etot = -54.4567173227098 +471000 ekin = 10.3662986164779 | erot = 5.7969515350622 | epot = -70.6199674733878 | etot = -54.4567173218477 +472000 ekin = 10.0804738216297 | erot = 5.57685091064185 | epot = -70.1140420532388 | etot = -54.4567173209673 +473000 ekin = 9.78780661768799 | erot = 5.41818349563855 | epot = -69.6627074334256 | etot = -54.456717320099 +474000 ekin = 9.50580460755706 | erot = 5.31815275509628 | epot = -69.2806746819618 | etot = -54.4567173193084 +475000 ekin = 9.25291327930302 | erot = 5.27138134031401 | epot = -68.9810119383048 | etot = -54.4567173186878 +476000 ekin = 9.04625597797891 | erot = 5.27069575629549 | epot = -68.7736690526116 | etot = -54.4567173183372 +477000 ekin = 8.89916818083511 | erot = 5.30806481992805 | epot = -68.6639503190903 | etot = -54.4567173183271 +478000 ekin = 8.81917608292222 | erot = 5.37558721490333 | epot = -68.651480616495 | etot = -54.4567173186694 +479000 ekin = 8.80688801078725 | erot = 5.46634570346839 | epot = -68.7299510335938 | etot = -54.4567173193382 +480000 ekin = 8.8559577273249 | erot = 5.57491529291688 | epot = -68.8875903404855 | etot = -54.4567173202437 +481000 ekin = 8.95427411301321 | erot = 5.69752640401541 | epot = -69.1085178383731 | etot = -54.4567173213445 +482000 ekin = 9.08519639592524 | erot = 5.83169305186526 | epot = -69.3736067703773 | etot = -54.4567173225868 +483000 ekin = 9.22914118620374 | erot = 5.97559221269923 | epot = -69.6614507228185 | etot = -54.4567173239156 +484000 ekin = 9.36528214546114 | erot = 6.12746790496011 | epot = -69.9494673756776 | etot = -54.4567173252563 +485000 ekin = 9.47329519940515 | erot = 6.28524325031333 | epot = -70.215255776229 | etot = -54.4567173265105 +486000 ekin = 9.53507247963369 | erot = 6.44644236439794 | epot = -70.4382321715999 | etot = -54.4567173275683 +487000 ekin = 9.53625700455088 | erot = 6.60839833384011 | epot = -70.6013726667204 | etot = -54.4567173283294 +488000 ekin = 9.46740386001613 | erot = 6.76861264891106 | epot = -70.6927338376571 | etot = -54.45671732873 +489000 ekin = 9.32459963449382 | erot = 6.92506407616929 | epot = -70.7063810394197 | etot = -54.4567173287566 +490000 ekin = 9.10947948780052 | erot = 7.07631880463668 | epot = -70.6425156208857 | etot = -54.4567173284485 +491000 ekin = 8.82889148608906 | erot = 7.22129660538092 | epot = -70.5069054189664 | etot = -54.4567173274964 +492000 ekin = 8.49628756221007 | erot = 7.35787986415986 | epot = -70.3108847533214 | etot = -54.4567173269515 +493000 ekin = 8.1248866002914 | erot = 7.48347573766511 | epot = -70.0650796642496 | etot = -54.4567173262931 +494000 ekin = 7.72897177736439 | erot = 7.59497930547508 | epot = -69.7806684084087 | etot = -54.4567173255692 +495000 ekin = 7.32471897791198 | erot = 7.68843463888807 | epot = -69.4698709364699 | etot = -54.4567173196699 +496000 ekin = 6.87941085033985 | erot = 7.73484184189949 | epot = -69.0709701954506 | etot = -54.4567175032113 +497000 ekin = 6.1073967841752 | erot = 7.42313588089099 | epot = -67.9872498480929 | etot = -54.4567171830267 +498000 ekin = 6.82192117262335 | erot = 7.452484020769 | epot = -68.7311226730924 | etot = -54.4567174797001 +499000 ekin = 6.94584861699919 | erot = 7.49830975478806 | epot = -68.9008757168235 | etot = -54.4567173450363 +500000 ekin = 6.96878886921288 | erot = 7.49013442210754 | epot = -68.9156406384887 | etot = -54.4567173471683 +501000 ekin = 7.01883264695104 | erot = 7.44447241972064 | epot = -68.9200224127215 | etot = -54.4567173460498 +502000 ekin = 7.10336336313328 | erot = 7.36823892373464 | epot = -68.928319631582 | etot = -54.456717344714 +503000 ekin = 7.22899289906535 | erot = 7.27372377746777 | epot = -68.9594340198038 | etot = -54.4567173432706 +504000 ekin = 7.40059940684358 | erot = 7.17755657732221 | epot = -69.0348733260352 | etot = -54.4567173418694 +505000 ekin = 7.62076916490399 | erot = 7.09828995866922 | epot = -69.1757764642455 | etot = -54.4567173406723 +506000 ekin = 7.88922231362901 | erot = 7.05443045705873 | epot = -69.4003701105086 | etot = -54.4567173398209 +507000 ekin = 8.20252308360173 | erot = 7.06244306985725 | epot = -69.7216834928758 | etot = -54.4567173394168 +508000 ekin = 8.55418648388798 | erot = 7.13501434822598 | epot = -70.1459181716168 | etot = -54.4567173395029 +509000 ekin = 8.93520489703516 | erot = 7.27978431320956 | epot = -70.6717065503075 | etot = -54.4567173400628 +510000 ekin = 9.33488714865156 | erot = 7.49865655844805 | epot = -71.2902610481376 | etot = -54.456717341038 +511000 ekin = 9.74177952548336 | erot = 7.78769810223546 | epot = -71.9861949700715 | etot = -54.4567173423527 +512000 ekin = 10.1443709695578 | erot = 8.1375553911762 | epot = -72.7386437046762 | etot = -54.4567173439422 +513000 ekin = 10.5313274213469 | erot = 8.53425799992997 | epot = -73.5223027670439 | etot = -54.456717345767 +514000 ekin = 10.8911959115567 | erot = 8.96029115460181 | epot = -74.3082044139501 | etot = -54.4567173477916 +515000 ekin = 11.2118380805486 | erot = 9.39590833078901 | epot = -75.0644637612815 | etot = -54.4567173499439 +516000 ekin = 11.480143336322 | erot = 9.8207630711781 | epot = -75.7576237595617 | etot = -54.4567173520616 +517000 ekin = 11.6825679425228 | erot = 10.2159470151048 | epot = -76.3552323115135 | etot = -54.4567173538859 +518000 ekin = 11.8066633107499 | erot = 10.5663069187178 | epot = -76.8296875845938 | etot = -54.4567173551261 +519000 ekin = 11.8431596193386 | erot = 10.8625837428977 | epot = -77.1624607177948 | etot = -54.4567173555585 +520000 ekin = 11.7878285859595 | erot = 11.1027186624904 | epot = -77.3472646035842 | etot = -54.4567173551343 +521000 ekin = 11.642256322058 | erot = 11.2918969270651 | epot = -77.3908706030792 | etot = -54.4567173539561 +522000 ekin = 11.4135745678739 | erot = 11.4412270159323 | epot = -77.3115189360688 | etot = -54.4567173522626 +523000 ekin = 11.1132889181913 | erot = 11.5654013626807 | epot = -77.1354076312241 | etot = -54.456717350352 +524000 ekin = 10.755617164738 | erot = 11.6798233409266 | epot = -76.8921578542007 | etot = -54.4567173485361 +525000 ekin = 10.3557495856328 | erot = 11.7976048718395 | epot = -76.6100718045692 | etot = -54.4567173470969 +526000 ekin = 9.92830200951311 | erot = 11.926776165877 | epot = -76.3117955216426 | etot = -54.4567173462526 +527000 ekin = 9.48617609162457 | erot = 12.0681058739613 | epot = -76.0109993117011 | etot = -54.4567173461153 +528000 ekin = 9.04001720128526 | erot = 12.2139837697204 | epot = -75.7107183176543 | etot = -54.4567173466486 +529000 ekin = 8.59838558980895 | erot = 12.3488494507838 | epot = -75.4039523882422 | etot = -54.4567173476494 +530000 ekin = 8.16860222528581 | erot = 12.451455933101 | epot = -75.0767755071562 | etot = -54.4567173487694 +531000 ekin = 7.75801650616995 | erot = 12.4988074604779 | epot = -74.7135413162469 | etot = -54.4567173495991 +532000 ekin = 7.37526556648521 | erot = 12.4710301212504 | epot = -74.3030130375118 | etot = -54.4567173497761 +533000 ekin = 7.03105781109593 | erot = 12.355970528871 | epot = -73.8437456890664 | etot = -54.4567173490995 +534000 ekin = 6.73815971496944 | erot = 12.1522682791584 | epot = -73.3471453417096 | etot = -54.4567173475817 +535000 ekin = 6.51053456918365 | erot = 11.8701146968395 | epot = -72.8373666114564 | etot = -54.4567173454333 +536000 ekin = 6.36183924353497 | erot = 11.5296683851411 | epot = -72.3482249716737 | etot = -54.4567173429977 +537000 ekin = 6.30361425976245 | erot = 11.1591555752809 | epot = -71.9194871756187 | etot = -54.4567173405753 +538000 ekin = 6.34347309062121 | erot = 10.7899247971681 | epot = -71.5901152265605 | etot = -54.4567173387712 +539000 ekin = 6.48353756609007 | erot = 10.4488647730074 | epot = -71.3891196768614 | etot = -54.456717337764 +540000 ekin = 6.71929044884176 | erot = 10.1573936013085 | epot = -71.3334013879135 | etot = -54.4567173377632 +541000 ekin = 7.03900384377945 | erot = 9.92878251410278 | epot = -71.4245036967398 | etot = -54.4567173388576 +542000 ekin = 7.42390727692028 | erot = 9.766581713257 | epot = -71.6472063311658 | etot = -54.4567173409885 +543000 ekin = 7.84922333881028 | erot = 9.6644315124603 | epot = -71.9703721952034 | etot = -54.4567173439328 +544000 ekin = 8.2860857685601 | erot = 9.60741387125263 | epot = -72.3502169871389 | etot = -54.4567173473261 +545000 ekin = 8.70416168565955 | erot = 9.57483819178386 | epot = -72.7357172281503 | etot = -54.4567173507069 +546000 ekin = 9.07464757514397 | erot = 9.54408103802403 | epot = -73.0754459667689 | etot = -54.4567173536009 +547000 ekin = 9.37316662913337 | erot = 9.49472293134589 | epot = -73.3246069161013 | etot = -54.4567173556221 +548000 ekin = 9.582086858095 | erot = 9.41206012905516 | epot = -73.4508643436985 | etot = -54.4567173565483 +549000 ekin = 9.69189882139144 | erot = 9.28920893813615 | epot = -73.4378251158813 | etot = -54.4567173563537 +550000 ekin = 9.70150390326778 | erot = 9.12788542696047 | epot = -73.2861066852756 | etot = -54.4567173550473 +551000 ekin = 9.61749941013993 | erot = 8.93692851356279 | epot = -73.0111452769067 | etot = -54.4567173532039 +552000 ekin = 9.45272119087526 | erot = 8.72887496113547 | epot = -72.638313502974 | etot = -54.4567173509632 +553000 ekin = 9.22440824207383 | erot = 8.5184174665468 | epot = -72.1995430572152 | etot = -54.4567173485946 +554000 ekin = 8.95232614946355 | erot = 8.3203167700183 | epot = -71.7293602657827 | etot = -54.4567173463009 +555000 ekin = 8.65710798385505 | erot = 8.1480165512927 | epot = -71.2618418793551 | etot = -54.4567173442074 +556000 ekin = 8.35889174136217 | erot = 8.01297313098835 | epot = -70.8285822147343 | etot = -54.4567173423838 +557000 ekin = 8.07627835316373 | erot = 7.92452278400383 | epot = -70.4575184780232 | etot = -54.4567173408556 +558000 ekin = 7.82557556424515 | erot = 7.89005526871232 | epot = -70.1723481725954 | etot = -54.4567173396379 +559000 ekin = 7.62022949922536 | erot = 7.91519977429377 | epot = -69.9921466122746 | etot = -54.4567173387554 +560000 ekin = 7.4703716719749 | erot = 8.00382469732972 | epot = -69.9309137075519 | etot = -54.4567173382473 +561000 ekin = 7.38244374305034 | erot = 8.15776606028061 | epot = -69.9969271414971 | etot = -54.4567173381662 +562000 ekin = 7.35891939626811 | erot = 8.37634747921777 | epot = -70.1919842140397 | etot = -54.4567173385538 +563000 ekin = 7.39821090242063 | erot = 8.6559101898171 | epot = -70.5108384316496 | etot = -54.4567173394119 +564000 ekin = 7.49490249873246 | erot = 8.9896739347677 | epot = -70.9412937741658 | etot = -54.4567173406656 +565000 ekin = 7.64044839042939 | erot = 9.36842791898228 | epot = -71.4655936514913 | etot = -54.4567173420797 +566000 ekin = 7.82436206843023 | erot = 9.7814600942301 | epot = -72.0625395063096 | etot = -54.4567173436493 +567000 ekin = 8.03570817671908 | erot = 10.2171991123419 | epot = -72.7096246341783 | etot = -54.4567173451174 +568000 ekin = 8.26450258147759 | erot = 10.6646881726758 | epot = -73.3859081005832 | etot = -54.4567173464298 +569000 ekin = 8.50263013239885 | erot = 11.113655831685 | epot = -74.073003311693 | etot = -54.4567173476091 +570000 ekin = 8.74345958959415 | erot = 11.5533265255611 | epot = -74.7535034643013 | etot = -54.456717349146 +571000 ekin = 8.98083952020989 | erot = 11.9715855040848 | epot = -75.4091423756117 | etot = -54.456717351317 +572000 ekin = 9.2082893113693 | erot = 12.3553438318372 | epot = -76.0203504955679 | etot = -54.4567173523613 +573000 ekin = 9.42090854110401 | erot = 12.6948199769537 | epot = -76.5724458709045 | etot = -54.4567173528468 +574000 ekin = 9.61857732717091 | erot = 12.9876096043916 | epot = -77.0629042836827 | etot = -54.4567173521202 +575000 ekin = 9.80559233524997 | erot = 13.2418166844266 | epot = -77.5041263701766 | etot = -54.4567173505001 +576000 ekin = 9.99035771754399 | erot = 13.4731869806347 | epot = -77.9202620466162 | etot = -54.4567173484375 +577000 ekin = 10.18356327221 | erot = 13.7002526866703 | epot = -78.3405333055655 | etot = -54.4567173466852 +578000 ekin = 10.39537510065 | erot = 13.9378911113595 | epot = -78.7899835575021 | etot = -54.4567173454925 +579000 ekin = 10.6324997791117 | erot = 14.1944325430615 | epot = -79.2836496674951 | etot = -54.456717345322 +580000 ekin = 10.8957969406474 | erot = 14.4694129346268 | epot = -79.8219272215725 | etot = -54.4567173462984 +581000 ekin = 11.1787341118591 | erot = 14.7532777796623 | epot = -80.3887292399432 | etot = -54.4567173484219 +582000 ekin = 11.4668332923165 | erot = 15.0284724124031 | epot = -80.9520230561213 | etot = -54.4567173514017 +583000 ekin = 11.7383428294213 | erot = 15.2728618931176 | epot = -81.4679220774225 | etot = -54.4567173548836 +584000 ekin = 11.9664778295178 | erot = 15.4633320550726 | epot = -81.8865272428793 | etot = -54.456717358289 +585000 ekin = 12.1233962794599 | erot = 15.5801019753244 | epot = -82.1602156157044 | etot = -54.4567173609202 +586000 ekin = 12.1854288034047 | erot = 15.6113292070022 | epot = -82.253475372555 | etot = -54.4567173621481 +587000 ekin = 12.1382875982282 | erot = 15.5565429926412 | epot = -82.1515479525114 | etot = -54.4567173616419 +588000 ekin = 11.980567263597 | erot = 15.4274086012163 | epot = -81.8646932243473 | etot = -54.4567173595339 +589000 ekin = 11.7241953475155 | erot = 15.2450549080607 | epot = -81.42596761198 | etot = -54.4567173564038 +590000 ekin = 11.3915332486529 | erot = 15.0345988268665 | epot = -80.8828494285826 | etot = -54.4567173530633 +591000 ekin = 11.0101533181373 | erot = 14.8188164822443 | epot = -80.2856871506142 | etot = -54.4567173502326 +592000 ekin = 10.6073077807716 | erot = 14.6133535707705 | epot = -79.6773786998103 | etot = -54.4567173482682 +593000 ekin = 10.20611413012 | erot = 14.4250491600538 | epot = -79.0878806372874 | etot = -54.4567173471136 +594000 ekin = 9.82433917827452 | erot = 14.2531987869176 | epot = -78.5342553116875 | etot = -54.4567173464954 +595000 ekin = 9.47512062813722 | erot = 14.0920125306389 | epot = -78.0238505049661 | etot = -54.45671734619 +596000 ekin = 9.16819158320015 | erot = 13.9323441617294 | epot = -77.5572530910782 | etot = -54.4567173461486 +597000 ekin = 8.91059203433178 | erot = 13.7621053819093 | epot = -77.1294147626611 | etot = -54.45671734642 +598000 ekin = 8.70677308285503 | erot = 13.5663641000429 | epot = -76.7298545298872 | etot = -54.4567173469893 +599000 ekin = 8.55852376885718 | erot = 13.3285545477924 | epot = -76.3437956643477 | etot = -54.4567173476981 +600000 ekin = 8.46506569152837 | erot = 13.0361676653189 | epot = -75.9579507047602 | etot = -54.4567173479129 +601000 ekin = 8.42303296005732 | erot = 12.6870523997539 | epot = -75.5668027086096 | etot = -54.4567173487984 +602000 ekin = 8.42685459634187 | erot = 12.2732861398249 | epot = -75.1568580852133 | etot = -54.4567173490466 +603000 ekin = 8.4695014305831 | erot = 11.7970571525042 | epot = -74.723275931772 | etot = -54.4567173486848 +604000 ekin = 8.54270518569668 | erot = 11.2713924782976 | epot = -74.2708150118676 | etot = -54.4567173478733 +605000 ekin = 8.63728733668962 | erot = 10.7173462217099 | epot = -73.8113509052181 | etot = -54.4567173468186 +606000 ekin = 8.74373801583669 | erot = 10.1602725630121 | epot = -73.3607279245415 | etot = -54.4567173456927 +607000 ekin = 8.85303389951875 | erot = 9.62621357886593 | epot = -72.9359648230231 | etot = -54.4567173446384 +608000 ekin = 8.95757126311852 | erot = 9.13896619782446 | epot = -72.5532548046386 | etot = -54.4567173436956 +609000 ekin = 9.05196680869766 | erot = 8.71829532640637 | epot = -72.2269794780634 | etot = -54.4567173429594 +610000 ekin = 9.13352888585026 | erot = 8.37856547526864 | epot = -71.9688117034343 | etot = -54.4567173423154 +611000 ekin = 9.20215106475175 | erot = 8.12901246857978 | epot = -71.7878808752659 | etot = -54.4567173419343 +612000 ekin = 9.25956583882272 | erot = 7.97314000869066 | epot = -71.68942318941 | etot = -54.4567173418966 +613000 ekin = 9.3081148722521 | erot = 7.90851279248914 | epot = -71.6733450070467 | etot = -54.4567173423054 +614000 ekin = 9.34927530415222 | erot = 7.92684519058937 | epot = -71.7328378379836 | etot = -54.456717343242 +615000 ekin = 9.38237013825649 | erot = 8.0143318290608 | epot = -71.8534193119474 | etot = -54.4567173446301 +616000 ekin = 9.40383195122376 | erot = 8.15304439798393 | epot = -72.0135936957706 | etot = -54.4567173465629 +617000 ekin = 9.4077387597377 | erot = 8.32048130514227 | epot = -72.1849374136078 | etot = -54.4567173487279 +618000 ekin = 9.38718282197665 | erot = 8.49205380137603 | epot = -72.3359539741535 | etot = -54.4567173508008 +619000 ekin = 9.33634137208541 | erot = 8.64410576157911 | epot = -72.4371644860788 | etot = -54.4567173524143 +620000 ekin = 9.25274239708756 | erot = 8.75706693533138 | epot = -72.4665266856622 | etot = -54.4567173532432 +621000 ekin = 9.13908734781248 | erot = 8.81838549165813 | epot = -72.4141901925553 | etot = -54.4567173530847 +622000 ekin = 9.00413159185615 | erot = 8.82453847239636 | epot = -72.2853874161675 | etot = -54.456717351915 +623000 ekin = 8.86237387262931 | erot = 8.78159044372925 | epot = -72.1006816657179 | etot = -54.4567173493594 +624000 ekin = 8.73233250270114 | erot = 8.70601363406663 | epot = -71.8950634838214 | etot = -54.4567173470537 +625000 ekin = 8.63352260270537 | erot = 8.61836006911987 | epot = -71.7086000163401 | etot = -54.4567173445148 +626000 ekin = 8.58515687058863 | erot = 8.54022417072272 | epot = -71.5820983834213 | etot = -54.4567173421099 +627000 ekin = 8.60386594898203 | erot = 8.49340879468718 | epot = -71.5539920838551 | etot = -54.4567173401859 +628000 ekin = 8.70125272962733 | erot = 8.49697729760153 | epot = -71.6549473663013 | etot = -54.4567173390724 +629000 ekin = 8.88211046284254 | erot = 8.56410343043823 | epot = -71.9029312321935 | etot = -54.4567173389128 +630000 ekin = 9.142461312833 | erot = 8.70144773181049 | epot = -72.3006263845185 | etot = -54.456717339875 +631000 ekin = 9.468374580938 | erot = 8.90764779898911 | epot = -72.8327397225276 | etot = -54.4567173426005 +632000 ekin = 9.83312177173734 | erot = 9.17246776668357 | epot = -73.4623068842449 | etot = -54.456717345824 +633000 ekin = 10.2047873751234 | erot = 9.47797241849862 | epot = -74.1394771430913 | etot = -54.4567173494693 +634000 ekin = 10.5489934613283 | erot = 9.80262636498115 | epot = -74.8083371792022 | etot = -54.4567173528927 +635000 ekin = 10.8335202630285 | erot = 10.1258655273367 | epot = -75.4161031458045 | etot = -54.4567173554393 +636000 ekin = 11.0335668276672 | erot = 10.4324958345106 | epot = -75.9227800187459 | etot = -54.4567173565681 +637000 ekin = 11.1356918483419 | erot = 10.7158485159515 | epot = -76.3082577206544 | etot = -54.456717356361 +638000 ekin = 11.1388069575836 | erot = 10.9775008619056 | epot = -76.5730251745032 | etot = -54.456717355014 +639000 ekin = 11.0524003327262 | erot = 11.2253769821853 | epot = -76.7344946679159 | etot = -54.4567173530044 +640000 ekin = 10.8928630382599 | erot = 11.4709640829734 | epot = -76.8205444720317 | etot = -54.4567173507984 +641000 ekin = 10.6795161167506 | erot = 11.7265694567167 | epot = -76.8628029221806 | etot = -54.4567173487133 +642000 ekin = 10.4316521519997 | erot = 12.0033863745313 | epot = -76.8917558734831 | etot = -54.4567173469521 +643000 ekin = 10.1667694779079 | erot = 12.3102216340097 | epot = -76.9337084574385 | etot = -54.4567173455209 +644000 ekin = 9.90007447735835 | erot = 12.6530565857597 | epot = -77.0098484077146 | etot = -54.4567173445965 +645000 ekin = 9.64408802623023 | erot = 13.0333521361229 | epot = -77.1341575065314 | etot = -54.4567173441782 +646000 ekin = 9.40846495821037 | erot = 13.446884270576 | epot = -77.3120665731115 | etot = -54.4567173443251 +647000 ekin = 9.20006047025728 | erot = 13.8841334486704 | epot = -77.5409112640638 | etot = -54.4567173451361 +648000 ekin = 9.02208271231024 | erot = 14.3287870732609 | epot = -77.8075871321958 | etot = -54.4567173466247 +649000 ekin = 8.87371560217377 | erot = 14.7582675570719 | epot = -78.0887005080209 | etot = -54.4567173487753 +650000 ekin = 8.74973394434129 | erot = 15.1446190956748 | epot = -78.3510703915045 | etot = -54.4567173514884 +651000 ekin = 8.64055354277824 | erot = 15.456197674687 | epot = -78.5534685720233 | etot = -54.4567173545581 +652000 ekin = 8.53295942946815 | erot = 15.6603023870487 | epot = -78.6499791741566 | etot = -54.4567173576397 +653000 ekin = 8.41177726194849 | erot = 15.7268429393637 | epot = -78.5953375615569 | etot = -54.4567173602447 +654000 ekin = 8.26255435899738 | erot = 15.6329185652919 | epot = -78.3521902861014 | etot = -54.4567173618121 +655000 ekin = 8.07486030838614 | erot = 15.3675533060751 | epot = -77.8991309762939 | etot = -54.4567173618327 +656000 ekin = 7.85584872990473 | erot = 14.9356063836805 | epot = -77.2481728999348 | etot = -54.4567177863496 +657000 ekin = 6.2670540018988 | erot = 14.5624207623774 | epot = -75.2861920812074 | etot = -54.4567173169312 +658000 ekin = 6.04203621440511 | erot = 14.8338374902085 | epot = -75.332591284386 | etot = -54.4567175797724 +659000 ekin = 6.38626397395935 | erot = 14.3789536735285 | epot = -75.221934911762 | etot = -54.4567172642741 +660000 ekin = 6.51825323395761 | erot = 13.6086452149817 | epot = -74.5836157134663 | etot = -54.456717264527 +661000 ekin = 6.6610961784344 | erot = 12.8240798503498 | epot = -73.9418932898507 | etot = -54.4567172610665 +662000 ekin = 6.81858404113844 | erot = 12.0684544027732 | epot = -73.3437557024229 | etot = -54.4567172585112 +663000 ekin = 6.99165023050995 | erot = 11.3761522151523 | epot = -72.824519702647 | etot = -54.4567172569848 +664000 ekin = 7.17719978229865 | erot = 10.770609793234 | epot = -72.4045268320221 | etot = -54.4567172564894 +665000 ekin = 7.36750072099867 | erot = 10.2650050778477 | epot = -72.08922305566 | etot = -54.4567172568136 +666000 ekin = 7.5509085313514 | erot = 9.86588701345707 | epot = -71.8735128030129 | etot = -54.4567172582044 +667000 ekin = 7.71548675044036 | erot = 9.56433968480603 | epot = -71.7365436952187 | etot = -54.4567172599723 +668000 ekin = 7.84942783247078 | erot = 9.34349379624979 | epot = -71.6496388907549 | etot = -54.4567172620343 +669000 ekin = 7.94275892173366 | erot = 9.18157787767355 | epot = -71.5810540633531 | etot = -54.4567172639459 +670000 ekin = 7.98895216682981 | erot = 9.05544419067568 | epot = -71.5011136229456 | etot = -54.4567172654401 +671000 ekin = 7.98617320848899 | erot = 8.94354459266666 | epot = -71.3864350674714 | etot = -54.4567172663158 +672000 ekin = 7.93791523097339 | erot = 8.82829898979078 | epot = -71.2229314872407 | etot = -54.4567172664766 +673000 ekin = 7.85355743596615 | erot = 8.6982430977836 | epot = -71.0085177991557 | etot = -54.456717265406 +674000 ekin = 7.74778223222283 | erot = 8.54905666588965 | epot = -70.7535561623678 | etot = -54.4567172642553 +675000 ekin = 7.63634833353771 | erot = 8.38135292474944 | epot = -70.4744185210863 | etot = -54.4567172627992 +676000 ekin = 7.53516291001198 | erot = 8.20022759713448 | epot = -70.1921077684553 | etot = -54.4567172613088 +677000 ekin = 7.45794951914645 | erot = 8.01347239991047 | epot = -69.9281391793211 | etot = -54.4567172602642 +678000 ekin = 7.41073692377504 | erot = 7.82731022274383 | epot = -69.6947644060845 | etot = -54.4567172595657 +679000 ekin = 7.3956939541761 | erot = 7.6480666128801 | epot = -69.5004778263083 | etot = -54.4567172592521 +680000 ekin = 7.4115184631352 | erot = 7.48353806506187 | epot = -69.3517737862543 | etot = -54.4567172580573 +681000 ekin = 7.45301960111475 | erot = 7.34389485533304 | epot = -69.2536317152404 | etot = -54.4567172587926 +682000 ekin = 7.5092276071674 | erot = 7.23034627473376 | epot = -69.1962911416763 | etot = -54.4567172597751 +683000 ekin = 7.56703179131234 | erot = 7.14137901608625 | epot = -69.1651280682368 | etot = -54.4567172608383 +684000 ekin = 7.6133784577155 | erot = 7.07402860505464 | epot = -69.1441243245358 | etot = -54.4567172617657 +685000 ekin = 7.6370692355068 | erot = 7.02480923675523 | epot = -69.1185957348129 | etot = -54.4567172625509 +686000 ekin = 7.63012070152936 | erot = 6.98974489721365 | epot = -69.0765828617828 | etot = -54.4567172630398 +687000 ekin = 7.58847196987618 | erot = 6.9645182618173 | epot = -69.0097074950062 | etot = -54.4567172633128 +688000 ekin = 7.51200727213185 | erot = 6.94458821703858 | epot = -68.9133127522802 | etot = -54.4567172631098 +689000 ekin = 7.40470220584746 | erot = 6.92788077433601 | epot = -68.7893002428668 | etot = -54.4567172626833 +690000 ekin = 7.2735114018564 | erot = 6.91313342460364 | epot = -68.6433620885619 | etot = -54.4567172621018 +691000 ekin = 7.1273993324396 | erot = 6.89961683270119 | epot = -68.4837334265735 | etot = -54.4567172614327 +692000 ekin = 6.97639340738409 | erot = 6.88713701597176 | epot = -68.3202476840878 | etot = -54.456717260732 +693000 ekin = 6.83172646956237 | erot = 6.87668966225714 | epot = -68.1651333908689 | etot = -54.4567172590494 +694000 ekin = 6.70636456506374 | erot = 6.87119415658171 | epot = -68.0342759801826 | etot = -54.4567172585371 +695000 ekin = 6.6079642505311 | erot = 6.87171260019125 | epot = -67.9363941088555 | etot = -54.4567172581332 +696000 ekin = 6.54180332237583 | erot = 6.87956193852472 | epot = -67.8780825187723 | etot = -54.4567172578718 +697000 ekin = 6.51072403245576 | erot = 6.89634898360005 | epot = -67.863790273859 | etot = -54.4567172578032 +698000 ekin = 6.51486325252216 | erot = 6.92352997719932 | epot = -67.8951104879818 | etot = -54.4567172582604 +699000 ekin = 6.55040388684346 | erot = 6.96167022069946 | epot = -67.9687913660279 | etot = -54.456717258485 +700000 ekin = 6.6121585282628 | erot = 7.01154258674288 | epot = -68.0804183739391 | etot = -54.4567172589334 +701000 ekin = 6.69364481782336 | erot = 7.07323470973425 | epot = -68.22359678703 | etot = -54.4567172594724 +702000 ekin = 6.78699610283142 | erot = 7.14577119400644 | epot = -68.3894845569424 | etot = -54.4567172601045 +703000 ekin = 6.88366969337153 | erot = 7.22749691999373 | epot = -68.567883874144 | etot = -54.4567172607787 +704000 ekin = 6.97518890726232 | erot = 7.31588802326638 | epot = -68.7477941919628 | etot = -54.4567172614341 +705000 ekin = 7.05384046082615 | erot = 7.40783149503349 | epot = -68.9183892178659 | etot = -54.4567172620063 +706000 ekin = 7.1132484519367 | erot = 7.5000940326921 | epot = -69.0700597470648 | etot = -54.4567172624361 +707000 ekin = 7.14876450804701 | erot = 7.58991849146167 | epot = -69.1954002621842 | etot = -54.4567172626755 +708000 ekin = 7.15764928629245 | erot = 7.67564119575173 | epot = -69.2900077447402 | etot = -54.456717262696 +709000 ekin = 7.13905930512345 | erot = 7.757204472591 | epot = -69.3529810402078 | etot = -54.4567172624933 +710000 ekin = 7.09387935442471 | erot = 7.83644881069707 | epot = -69.3870454272082 | etot = -54.4567172620864 +711000 ekin = 7.0244446759596 | erot = 7.91710241224915 | epot = -69.3982643497324 | etot = -54.4567172615236 +712000 ekin = 6.93418797429413 | erot = 8.0044413772892 | epot = -69.3953466124448 | etot = -54.4567172608615 +713000 ekin = 6.82724359613869 | erot = 8.10466156446648 | epot = -69.3886224208104 | etot = -54.4567172602053 +714000 ekin = 6.70804581030452 | erot = 8.22386653915046 | epot = -69.3886296090861 | etot = -54.4567172596311 +715000 ekin = 6.58096815991889 | erot = 8.36710453058969 | epot = -69.4047899497292 | etot = -54.4567172592206 +716000 ekin = 6.45005603944762 | erot = 8.53736910172616 | epot = -69.4441424002111 | etot = -54.4567172590373 +717000 ekin = 6.31889522685732 | erot = 8.73472575134746 | epot = -69.5103382373227 | etot = -54.4567172591179 +718000 ekin = 6.19064203156286 | erot = 8.95572089431508 | epot = -69.6030801853378 | etot = -54.4567172594598 +719000 ekin = 6.0682180271129 | erot = 9.1932035682174 | epot = -69.7181388553502 | etot = -54.4567172600199 +720000 ekin = 5.95464760383327 | erot = 9.43665584958345 | epot = -69.8480207141297 | etot = -54.456717260713 +721000 ekin = 5.85348609830537 | erot = 9.67307075503052 | epot = -69.9832741147543 | etot = -54.4567172614184 +722000 ekin = 5.76925126938791 | erot = 9.88829892325627 | epot = -70.1142674546659 | etot = -54.4567172620217 +723000 ekin = 5.70773585553192 | erot = 10.0686021330634 | epot = -70.2330552509752 | etot = -54.4567172623799 +724000 ekin = 5.67606450428522 | erot = 10.2025682810643 | epot = -70.3353500477706 | etot = -54.4567172624211 +725000 ekin = 5.68237542169558 | erot = 10.282593505772 | epot = -70.4216861895975 | etot = -54.4567172621299 +726000 ekin = 5.73506597281358 | erot = 10.305857569948 | epot = -70.4976408043275 | etot = -54.4567172615659 +727000 ekin = 5.84164351928237 | erot = 10.2746192681783 | epot = -70.5729800483047 | etot = -54.456717260844 +728000 ekin = 6.0073687533578 | erot = 10.1958472011005 | epot = -70.6599332145571 | etot = -54.4567172600989 +729000 ekin = 6.23388239567308 | erot = 10.0804050315184 | epot = -70.7710046866831 | etot = -54.4567172594917 +730000 ekin = 6.51810798560694 | erot = 9.94175964622273 | epot = -70.9165848909866 | etot = -54.4567172591569 +731000 ekin = 6.85163923572006 | erot = 9.79445434032714 | epot = -71.1028108352439 | etot = -54.4567172591967 +732000 ekin = 7.22074424892383 | erot = 9.65249486308226 | epot = -71.3299563716739 | etot = -54.4567172596678 +733000 ekin = 7.60696817055788 | erot = 9.5281042285174 | epot = -71.5917896595965 | etot = -54.4567172605213 +734000 ekin = 7.98843781663386 | erot = 9.43013551829001 | epot = -71.8752905967343 | etot = -54.4567172618105 +735000 ekin = 8.34173972940781 | erot = 9.36277858700205 | epot = -72.1612355797593 | etot = -54.4567172633495 +736000 ekin = 8.6440278758694 | erot = 9.32573536300172 | epot = -72.4264805038396 | etot = -54.4567172649685 +737000 ekin = 8.87535498676661 | erot = 9.31467922069703 | epot = -72.6467514739115 | etot = -54.4567172664478 +738000 ekin = 9.0209200187997 | erot = 9.32245328122186 | epot = -72.8000905675755 | etot = -54.456717267554 +739000 ekin = 9.0729502311621 | erot = 9.34080514543739 | epot = -72.8704726446821 | etot = -54.4567172680826 +740000 ekin = 9.03191801001054 | erot = 9.36236057638055 | epot = -72.8509958542847 | etot = -54.4567172678936 +741000 ekin = 8.90683448950978 | erot = 9.38246134467714 | epot = -72.7460131011363 | etot = -54.4567172669494 +742000 ekin = 8.7144873599651 | erot = 9.40037005969976 | epot = -72.5715746850596 | etot = -54.4567172653947 +743000 ekin = 8.47780203517238 | erot = 9.41934825450641 | epot = -72.3538675527427 | etot = -54.4567172630639 +744000 ekin = 8.22394413364553 | erot = 9.44738079429509 | epot = -72.1280421887658 | etot = -54.4567172608252 +745000 ekin = 7.97995720631533 | erot = 9.49389903750132 | epot = -71.9305735025832 | etot = -54.4567172587665 +746000 ekin = 7.76976645073265 | erot = 9.56761523723776 | epot = -71.7940989452355 | etot = -54.4567172572651 +747000 ekin = 7.61167419657528 | erot = 9.6742258343332 | epot = -71.7426172875988 | etot = -54.4567172566903 +748000 ekin = 7.51658612860559 | erot = 9.81263188349218 | epot = -71.7859352693208 | etot = -54.456717257223 +749000 ekin = 7.48573262346974 | erot = 9.97339077048108 | epot = -71.915840652861 | etot = -54.4567172589101 +750000 ekin = 7.51095577906381 | erot = 10.138730860191 | epot = -72.106403900703 | etot = -54.4567172614481 +751000 ekin = 7.57621289890869 | erot = 10.2849285861996 | epot = -72.3178587495214 | etot = -54.4567172644132 +752000 ekin = 7.66072006264762 | erot = 10.3863157071598 | epot = -72.5037530370257 | etot = -54.4567172672183 +753000 ekin = 7.74275043504004 | erot = 10.419629418506 | epot = -72.619097123056 | etot = -54.4567172695099 +754000 ekin = 7.80325401374989 | erot = 10.3685500609919 | epot = -72.6285213451875 | etot = -54.4567172704458 +755000 ekin = 7.83074135616447 | erot = 10.228246958563 | epot = -72.5157055848015 | etot = -54.4567172700741 +756000 ekin = 7.8216430677752 | erot = 10.0059989462675 | epot = -72.2843592825357 | etot = -54.456717268493 +757000 ekin = 7.77995058071358 | erot = 9.72007455918367 | epot = -71.9567424059144 | etot = -54.4567172660171 +758000 ekin = 7.71576193733231 | erot = 9.39663554339804 | epot = -71.569114743751 | etot = -54.4567172630207 +759000 ekin = 7.64335601050446 | erot = 9.06548554812967 | epot = -71.1655588186764 | etot = -54.4567172600423 +760000 ekin = 7.57812578251839 | erot = 8.75574971039739 | epot = -70.7905927503519 | etot = -54.4567172574361 +761000 ekin = 7.5347738470458 | erot = 8.49179690722728 | epot = -70.4832880097503 | etot = -54.4567172554773 +762000 ekin = 7.52580486703051 | erot = 8.29027904918141 | epot = -70.2728011706493 | etot = -54.4567172544374 +763000 ekin = 7.56027219190173 | erot = 8.15788493774223 | epot = -70.1748743838271 | etot = -54.4567172541832 +764000 ekin = 7.64375808866712 | erot = 8.09209341180804 | epot = -70.192568755521 | etot = -54.4567172550458 +765000 ekin = 7.77732533268789 | erot = 8.08087591863538 | epot = -70.3149185076153 | etot = -54.456717256292 +766000 ekin = 7.95932937986269 | erot = 8.10617755734732 | epot = -70.5222241951193 | etot = -54.4567172579093 +767000 ekin = 8.18579174507 | erot = 8.1468327745402 | epot = -70.7893417792868 | etot = -54.4567172596766 +768000 ekin = 8.45095313233048 | erot = 8.18150203238947 | epot = -71.0891724260222 | etot = -54.4567172613023 +769000 ekin = 8.74814097856872 | erot = 8.19192572078243 | epot = -71.3967839618926 | etot = -54.4567172625415 +770000 ekin = 9.06864484883337 | erot = 8.16518273784215 | epot = -71.6905448508566 | etot = -54.4567172641811 +771000 ekin = 9.40152051237963 | erot = 8.09534580342965 | epot = -71.9535835800912 | etot = -54.4567172642819 +772000 ekin = 9.74055140014758 | erot = 7.98665030970658 | epot = -72.1839189737122 | etot = -54.456717263858 +773000 ekin = 10.0800699458974 | erot = 7.85110373964542 | epot = -72.3878909486576 | etot = -54.4567172631147 +774000 ekin = 10.4140305141887 | erot = 7.70610726771234 | epot = -72.5768550442126 | etot = -54.4567172623115 +775000 ekin = 10.7352090238702 | erot = 7.57137133474641 | epot = -72.7632976203061 | etot = -54.4567172616894 +776000 ekin = 11.0347273426372 | erot = 7.46577166843489 | epot = -72.9572162724777 | etot = -54.4567172614056 +777000 ekin = 11.3022272086694 | erot = 7.40478419490446 | epot = -73.1637286650686 | etot = -54.4567172614947 +778000 ekin = 11.5267923325131 | erot = 7.39895687129842 | epot = -73.3824664656885 | etot = -54.456717261877 +779000 ekin = 11.6984431849081 | erot = 7.45346445936768 | epot = -73.6086249066891 | etot = -54.4567172624134 +780000 ekin = 11.8098204310185 | erot = 7.56848658975163 | epot = -73.8350242837125 | etot = -54.4567172629423 +781000 ekin = 11.8576135100164 | erot = 7.74008064719624 | epot = -74.0544114205676 | etot = -54.456717263355 +782000 ekin = 11.843354622401 | erot = 7.96106713730013 | epot = -74.261139023307 | etot = -54.4567172636059 +783000 ekin = 11.773466092508 | erot = 8.22175785627727 | epot = -74.4519412124876 | etot = -54.4567172637024 +784000 ekin = 11.6594880030509 | erot = 8.51068468333472 | epot = -74.6268899497988 | etot = -54.4567172634132 +785000 ekin = 11.5166274256803 | erot = 8.81499326195249 | epot = -74.7883379509651 | etot = -54.4567172633323 +786000 ekin = 11.3609895910229 | erot = 9.12075819547596 | epot = -74.9384650496785 | etot = -54.4567172631797 +787000 ekin = 11.2098737157431 | erot = 9.4141199487952 | epot = -75.0807109274858 | etot = -54.4567172629475 +788000 ekin = 11.080783815695 | erot = 9.68217635157661 | epot = -75.2196774299222 | etot = -54.4567172626505 +789000 ekin = 10.9904701398751 | erot = 9.91392462847478 | epot = -75.3611120306443 | etot = -54.4567172622944 +790000 ekin = 10.9537524860344 | erot = 10.1009165691342 | epot = -75.5113863171584 | etot = -54.4567172619898 +791000 ekin = 10.9817979913698 | erot = 10.2372809089016 | epot = -75.6757961621672 | etot = -54.4567172618958 +792000 ekin = 11.0801481532749 | erot = 10.3193115157086 | epot = -75.8561769311707 | etot = -54.4567172621873 +793000 ekin = 11.2467542974375 | erot = 10.344770000213 | epot = -76.0482415606321 | etot = -54.4567172629816 +794000 ekin = 11.4705768798105 | erot = 10.312315188859 | epot = -76.2396093328906 | etot = -54.4567172642211 +795000 ekin = 11.733102407737 | erot = 10.2218576029472 | epot = -76.4116772763532 | etot = -54.456717265669 +796000 ekin = 12.0104523793572 | erot = 10.0755577767611 | epot = -76.5427274230367 | etot = -54.4567172669184 +797000 ekin = 12.2774168644973 | erot = 9.87947565190563 | epot = -76.6136097839764 | etot = -54.4567172675735 +798000 ekin = 12.51184923474 | erot = 9.64485933476574 | epot = -76.6134258369316 | etot = -54.4567172674259 +799000 ekin = 12.6978284048735 | erot = 9.38805929779039 | epot = -76.542604969205 | etot = -54.4567172665411 +800000 ekin = 12.8267336417013 | erot = 9.12873028579183 | epot = -76.4121811926931 | etot = -54.4567172652 +801000 ekin = 12.8964017894472 | erot = 8.88689375953526 | epot = -76.2400128127339 | etot = -54.4567172637514 +802000 ekin = 12.9092334834948 | erot = 8.67992468171397 | epot = -76.0458754276961 | etot = -54.4567172624874 +803000 ekin = 12.8701763431697 | erot = 8.52035040788718 | epot = -75.8472440126345 | etot = -54.4567172615776 +804000 ekin = 12.7851658304062 | erot = 8.41501298175795 | epot = -75.6568960731657 | etot = -54.4567172610016 +805000 ekin = 12.660041487181 | erot = 8.36523459713533 | epot = -75.4819933451657 | etot = -54.4567172608494 +806000 ekin = 12.5000407944888 | erot = 8.36656829157481 | epot = -75.3233263471994 | etot = -54.4567172611358 +807000 ekin = 12.3098796732018 | erot = 8.40968834838668 | epot = -75.1762852832351 | etot = -54.4567172616467 +808000 ekin = 12.0938131957673 | erot = 8.48342142270803 | epot = -75.0339518808583 | etot = -54.456717262383 +809000 ekin = 11.855746418418 | erot = 8.57397165846824 | epot = -74.8864353400818 | etot = -54.4567172631955 +810000 ekin = 11.5994894992308 | erot = 8.66620690073695 | epot = -74.7224136639664 | etot = -54.4567172639987 +811000 ekin = 11.3289496686299 | erot = 8.74571674833127 | epot = -74.5313836816674 | etot = -54.4567172647062 +812000 ekin = 11.0482743074323 | erot = 8.80005767537732 | epot = -74.3050492480417 | etot = -54.4567172652321 +813000 ekin = 10.7652338995879 | erot = 8.82039840384585 | epot = -74.0423495681397 | etot = -54.4567172647059 +814000 ekin = 10.491599345393 | erot = 8.80333280511247 | epot = -73.7516494161139 | etot = -54.4567172656085 +815000 ekin = 10.1506392602966 | erot = 8.72916604612333 | epot = -73.3365225755524 | etot = -54.4567172691325 +816000 ekin = 10.0078569448266 | erot = 8.6078590322844 | epot = -73.072433255896 | etot = -54.456717278785 +817000 ekin = 9.94168629455641 | erot = 8.48386018509532 | epot = -72.8822637662572 | etot = -54.4567172866055 +818000 ekin = 9.81602541284464 | erot = 8.35562171935582 | epot = -72.6283644162418 | etot = -54.4567172840414 +819000 ekin = 9.72001449698606 | erot = 8.23727756032506 | epot = -72.4140093391615 | etot = -54.4567172818503 +820000 ekin = 9.65393768634831 | erot = 8.15065357777487 | epot = -72.2613085437321 | etot = -54.456717279609 +821000 ekin = 9.62991083867892 | erot = 8.11519232361071 | epot = -72.2018204400444 | etot = -54.4567172777548 +822000 ekin = 9.66070438850672 | erot = 8.14514958891508 | epot = -72.2625712541767 | etot = -54.4567172767549 +823000 ekin = 9.75366113132238 | erot = 8.2472923862444 | epot = -72.4576707944586 | etot = -54.4567172768918 +824000 ekin = 9.90784075220442 | erot = 8.41983721970679 | epot = -72.7843952500946 | etot = -54.4567172781834 +825000 ekin = 10.1134132500794 | erot = 8.65280772349328 | epot = -73.2229382539831 | etot = -54.4567172804104 +826000 ekin = 10.3532272232306 | erot = 8.92957217377799 | epot = -73.7395166802203 | etot = -54.4567172832117 +827000 ekin = 10.6056861232938 | erot = 9.22912189012728 | epot = -74.2915252996209 | etot = -54.4567172861998 +828000 ekin = 10.8478833100547 | erot = 9.52863932137444 | epot = -74.8332399204591 | etot = -54.4567172890299 +829000 ekin = 11.0582941053682 | erot = 9.80604986035545 | epot = -75.3210612571405 | etot = -54.4567172914169 +830000 ekin = 11.218802233765 | erot = 10.0424425697305 | epot = -75.7179620966237 | etot = -54.4567172931282 +831000 ekin = 11.3161133791475 | erot = 10.2243333144541 | epot = -75.9971639875828 | etot = -54.4567172939812 +832000 ekin = 11.3426219926857 | erot = 10.3456446448569 | epot = -76.1449839314125 | etot = -54.4567172938699 +833000 ekin = 11.2966905573002 | erot = 10.4090470942552 | epot = -76.1624549443618 | etot = -54.4567172928064 +834000 ekin = 11.1822293589888 | erot = 10.4261077170764 | epot = -76.0650543670288 | etot = -54.4567172909636 +835000 ekin = 11.007516118298 | erot = 10.4150475473475 | epot = -75.8792809543085 | etot = -54.4567172886631 +836000 ekin = 10.7833649095725 | erot = 10.3987463121013 | epot = -75.6388285079847 | etot = -54.456717286311 +837000 ekin = 10.5209605455866 | erot = 10.4007504685316 | epot = -75.3784282984345 | etot = -54.4567172843164 +838000 ekin = 10.2299052199325 | erot = 10.4407488045102 | epot = -75.127371307417 | etot = -54.4567172829743 +839000 ekin = 9.91700879951234 | erot = 10.5309577036362 | epot = -74.9046837856422 | etot = -54.4567172824936 +840000 ekin = 9.58612989122598 | erot = 10.6748490697653 | epot = -74.7176962435954 | etot = -54.4567172826041 +841000 ekin = 9.23902247601797 | erot = 10.8680222456759 | epot = -74.5637620048616 | etot = -54.4567172831678 +842000 ekin = 8.87682183145439 | erot = 11.0993209654069 | epot = -74.4328600810384 | etot = -54.4567172841771 +843000 ekin = 8.50166697120823 | erot = 11.3515587655238 | epot = -74.309943021544 | etot = -54.456717284812 +844000 ekin = 8.11786122477187 | erot = 11.6086450390288 | epot = -74.1832235489468 | etot = -54.4567172851461 +845000 ekin = 7.73224665953605 | erot = 11.8569199011394 | epot = -74.0458838457577 | etot = -54.4567172850822 +846000 ekin = 7.35386726302661 | erot = 12.0865858113318 | epot = -73.8971703589764 | etot = -54.4567172846179 +847000 ekin = 6.99310483296078 | erot = 12.2927531541356 | epot = -73.742575270915 | etot = -54.4567172838186 +848000 ekin = 6.66064227401819 | erot = 12.4755849218195 | epot = -73.5929444786285 | etot = -54.4567172827908 +849000 ekin = 6.36657021963096 | erot = 12.6396628746056 | epot = -73.4629503758848 | etot = -54.4567172816482 +850000 ekin = 6.11978999358428 | erot = 12.7927789148331 | epot = -73.3692861889307 | etot = -54.4567172805133 +851000 ekin = 5.92769059315122 | erot = 12.9443936749977 | epot = -73.3288015476477 | etot = -54.4567172794987 +852000 ekin = 5.79598233515264 | erot = 13.1040127665475 | epot = -73.3567123804052 | etot = -54.4567172787051 +853000 ekin = 5.72857612922473 | erot = 13.2797145891883 | epot = -73.465007996636 | etot = -54.456717278223 +854000 ekin = 5.72746426144119 | erot = 13.4770198626781 | epot = -73.6612014022099 | etot = -54.4567172780906 +855000 ekin = 5.7926221201218 | erot = 13.6982251276403 | epot = -73.9475645260821 | etot = -54.45671727832 +856000 ekin = 5.92198051767567 | erot = 13.9422405100738 | epot = -74.3209383066334 | etot = -54.456717278884 +857000 ekin = 6.11150866263892 | erot = 14.2048890108794 | epot = -74.7731149532434 | etot = -54.456717279725 +858000 ekin = 6.3554128794462 | erot = 14.4795498832106 | epot = -75.2916800434266 | etot = -54.4567172807698 +859000 ekin = 6.64641352741666 | erot = 14.7579710750353 | epot = -75.8611018843973 | etot = -54.4567172819453 +860000 ekin = 6.97602906176176 | erot = 15.0310494938697 | epot = -76.4637958388347 | etot = -54.4567172832033 +861000 ekin = 7.33478689142115 | erot = 15.2894014997167 | epot = -77.0809056756608 | etot = -54.456717284523 +862000 ekin = 7.71230494059453 | erot = 15.5236284018639 | epot = -77.692650628373 | etot = -54.4567172859146 +863000 ekin = 8.09724291543955 | erot = 15.7243060787791 | epot = -78.2782662816227 | etot = -54.4567172874041 +864000 ekin = 8.4771915669909 | erot = 15.8818501460663 | epot = -78.8157590020617 | etot = -54.4567172890045 +865000 ekin = 8.83862795338403 | erot = 15.9864762743823 | epot = -79.2818215184602 | etot = -54.4567172906939 +866000 ekin = 9.16709499256939 | erot = 16.0284566448153 | epot = -79.6522689297808 | etot = -54.4567172923961 +867000 ekin = 9.44775496531617 | erot = 15.9987710029987 | epot = -79.9032432622897 | etot = -54.4567172939749 +868000 ekin = 9.6664170744331 | erot = 15.8900978286616 | epot = -80.0132321983435 | etot = -54.4567172952488 +869000 ekin = 9.81104759054282 | erot = 15.6979368125003 | epot = -79.9657016990601 | etot = -54.456717296017 +870000 ekin = 9.87363911507953 | erot = 15.4215512161863 | epot = -79.7519076273703 | etot = -54.4567172961045 +871000 ekin = 9.85215986226638 | erot = 15.0644163888267 | epot = -79.3732935464946 | etot = -54.4567172954015 +872000 ekin = 9.75216666239265 | erot = 14.6339832229935 | epot = -78.8428671792867 | etot = -54.4567172939006 +873000 ekin = 9.58760337522076 | erot = 14.1407822457039 | epot = -78.1851029126354 | etot = -54.4567172917107 +874000 ekin = 9.38036224431465 | erot = 13.5971115526464 | epot = -77.4341910860126 | etot = -54.4567172890515 +875000 ekin = 9.1583690804909 | erot = 13.0156613281791 | epot = -76.6307476948981 | etot = -54.4567172862282 +876000 ekin = 8.95224910375881 | erot = 12.4083870186345 | epot = -75.8173534059835 | etot = -54.4567172835902 +877000 ekin = 8.79100811654741 | erot = 11.7858100333618 | epot = -75.0335354313758 | etot = -54.4567172814667 +878000 ekin = 8.69754976343306 | erot = 11.1567995255978 | epot = -74.3110665691266 | etot = -54.4567172800958 +879000 ekin = 8.68509191536562 | erot = 10.528822608113 | epot = -73.6706318030318 | etot = -54.4567172795532 +880000 ekin = 8.75545564717777 | erot = 9.90861257464238 | epot = -73.1207855015467 | etot = -54.4567172797265 +881000 ekin = 8.89970025389319 | erot = 9.30313444737478 | epot = -72.6595519816192 | etot = -54.4567172803512 +882000 ekin = 9.10082855527117 | erot = 8.72061110511921 | epot = -72.278156941492 | etot = -54.4567172811017 +883000 ekin = 9.33764332483114 | erot = 8.17127546242785 | epot = -71.9656360689544 | etot = -54.4567172816955 +884000 ekin = 9.58861580338188 | erot = 7.66753088023467 | epot = -71.7128639655819 | etot = -54.4567172819654 +885000 ekin = 9.83488676084092 | erot = 7.22337392463723 | epot = -71.5149779673575 | etot = -54.4567172818793 +886000 ekin = 10.0620352551567 | erot = 6.85319082653713 | epot = -71.3719433631991 | etot = -54.4567172815053 +887000 ekin = 10.2607068157852 | erot = 6.57023940272128 | epot = -71.2876634994672 | etot = -54.4567172809607 +888000 ekin = 10.4264068596208 | erot = 6.38516766531517 | epot = -71.2682918053188 | etot = -54.4567172803829 +889000 ekin = 10.5587552560681 | erot = 6.30481332826537 | epot = -71.3202858642362 | etot = -54.4567172799027 +890000 ekin = 10.660400957153 | erot = 6.33138191738457 | epot = -71.4485001541795 | etot = -54.456717279642 +891000 ekin = 10.7357341009314 | erot = 6.46201557973017 | epot = -71.6544669603625 | etot = -54.456717279701 +892000 ekin = 10.7895437607956 | erot = 6.68876199668767 | epot = -71.9350230376277 | etot = -54.4567172801445 +893000 ekin = 10.8258166395352 | erot = 6.99898655744732 | epot = -72.2815204779588 | etot = -54.4567172809762 +894000 ekin = 10.8468969134544 | erot = 7.3762819960095 | epot = -72.6798961915935 | etot = -54.4567172821296 +895000 ekin = 10.8531861940648 | erot = 7.80188530605902 | epot = -73.1117887835901 | etot = -54.4567172834663 +896000 ekin = 10.8434432145783 | erot = 8.25651048988296 | epot = -73.5566709892582 | etot = -54.4567172847969 +897000 ekin = 10.8155751276529 | erot = 8.72237163403413 | epot = -73.9946640476099 | etot = -54.4567172859228 +898000 ekin = 10.767662782976 | erot = 9.18505046674875 | epot = -74.409430536412 | etot = -54.4567172866873 +899000 ekin = 10.6988999917894 | erot = 9.63481320602856 | epot = -74.790430484832 | etot = -54.456717287014 +900000 ekin = 10.6101778354415 | erot = 10.0670454033808 | epot = -75.1339405257556 | etot = -54.4567172869334 +901000 ekin = 10.5041792335631 | erot = 10.4816537280782 | epot = -75.4425502482074 | etot = -54.456717286566 +902000 ekin = 10.3850069961039 | erot = 10.8815370479879 | epot = -75.7232613301866 | etot = -54.4567172860948 +903000 ekin = 10.2574985061915 | erot = 11.2704782388129 | epot = -75.9846940307164 | etot = -54.456717285712 +904000 ekin = 10.1264528577835 | erot = 11.6509689580187 | epot = -76.2341391013718 | etot = -54.4567172855695 +905000 ekin = 9.99600212712643 | erot = 12.0224964837842 | epot = -76.4752158966507 | etot = -54.4567172857401 +906000 ekin = 9.86930089573122 | erot = 12.3806889297523 | epot = -76.7067071116865 | etot = -54.4567172862029 +907000 ekin = 9.74860096925809 | erot = 12.7174733297172 | epot = -76.92279158583 | etot = -54.4567172868547 +908000 ekin = 9.63564731433989 | erot = 13.0221203324162 | epot = -77.1144849343097 | etot = -54.4567172875536 +909000 ekin = 9.53221635085886 | erot = 13.2828159174028 | epot = -77.2717495564238 | etot = -54.4567172881622 +910000 ekin = 9.44056511133843 | erot = 13.4883008486278 | epot = -77.385583248554 | etot = -54.4567172885878 +911000 ekin = 9.36359901014175 | erot = 13.629200211069 | epot = -77.4495165100058 | etot = -54.456717288795 +912000 ekin = 9.30468390682152 | erot = 13.6988898091622 | epot = -77.4602910047774 | etot = -54.4567172887937 +913000 ekin = 9.26716675185183 | erot = 13.6939842819864 | epot = -77.4178683224487 | etot = -54.4567172886105 +914000 ekin = 9.25375894933069 | erot = 13.6146373108726 | epot = -77.3251135484751 | etot = -54.4567172882718 +915000 ekin = 9.265942472167 | erot = 13.4647622141606 | epot = -77.1874219741286 | etot = -54.456717287801 +916000 ekin = 9.30349967050416 | erot = 13.2520951427828 | epot = -77.0123121005179 | etot = -54.456717287231 +917000 ekin = 9.36419714227949 | erot = 12.9878926206989 | epot = -76.8088070496005 | etot = -54.4567172866221 +918000 ekin = 9.44361963624214 | erot = 12.6860933859995 | epot = -76.5864303082981 | etot = -54.4567172860564 +919000 ekin = 9.53516188538878 | erot = 12.3619660455222 | epot = -76.3538452165377 | etot = -54.4567172856267 +920000 ekin = 9.6302153355728 | erot = 12.0304853675748 | epot = -76.1174179885498 | etot = -54.4567172854022 +921000 ekin = 9.71859337755521 | erot = 11.70479770819 | epot = -75.8801083711618 | etot = -54.4567172854166 +922000 ekin = 9.78920667212906 | erot = 11.3950992586109 | epot = -75.6410232163825 | etot = -54.4567172856426 +923000 ekin = 9.83094506626224 | erot = 11.1081050699541 | epot = -75.39576742223 | etot = -54.4567172860137 +924000 ekin = 9.83367304677115 | erot = 10.8471196662737 | epot = -75.13750999948 | etot = -54.4567172864352 +925000 ekin = 9.78921982197768 | erot = 10.6125977274222 | epot = -74.8585348361976 | etot = -54.4567172867977 +926000 ekin = 9.69224265479811 | erot = 10.4030278881592 | epot = -74.5519878299579 | etot = -54.4567172870006 +927000 ekin = 9.54086684313772 | erot = 10.215970608909 | epot = -74.2135547390065 | etot = -54.4567172869598 +928000 ekin = 9.33704160539799 | erot = 10.049113171618 | epot = -73.842872063634 | etot = -54.456717286618 +929000 ekin = 9.08657260989333 | erot = 9.90122855057232 | epot = -73.4445184464149 | etot = -54.4567172859493 +930000 ekin = 8.79883716647138 | erot = 9.77291303140251 | epot = -73.0284674828389 | etot = -54.4567172849651 +931000 ekin = 8.48619808320862 | erot = 9.66694330183042 | epot = -72.6098586687716 | etot = -54.4567172837326 +932000 ekin = 8.16314309637535 | erot = 9.58807622102903 | epot = -72.207936599781 | etot = -54.4567172823766 +933000 ekin = 7.84519354297996 | erot = 9.54217917974753 | epot = -71.8440900038035 | etot = -54.456717281076 +934000 ekin = 7.54765679209689 | erot = 9.53474238369921 | epot = -71.539116455835 | etot = -54.4567172800389 +935000 ekin = 7.28433307165894 | erot = 9.56903045433067 | epot = -71.3100808054524 | etot = -54.4567172794628 +936000 ekin = 7.066312850676 | erot = 9.64428867320406 | epot = -71.167318803382 | etot = -54.456717279502 +937000 ekin = 6.9010072119673 | erot = 9.75446862329103 | epot = -71.1121931154852 | etot = -54.4567172802269 +938000 ekin = 6.79154129359436 | erot = 9.88787401266418 | epot = -71.1361325878541 | etot = -54.4567172815956 +939000 ekin = 6.73661249436847 | erot = 10.0281331615685 | epot = -71.2214629393441 | etot = -54.4567172834071 +940000 ekin = 6.73087289994123 | erot = 10.156091356866 | epot = -71.3436815423055 | etot = -54.4567172854983 +941000 ekin = 6.76583136811592 | erot = 10.2524184937916 | epot = -71.4749671493956 | etot = -54.4567172874881 +942000 ekin = 6.83124487460903 | erot = 10.3013419690641 | epot = -71.5893041326923 | etot = -54.4567172890192 +943000 ekin = 6.91692812763227 | erot = 10.2938485499083 | epot = -71.6674939673214 | etot = -54.4567172897808 +944000 ekin = 7.01479645628877 | erot = 10.2298584620993 | epot = -71.7013722079767 | etot = -54.4567172895886 +945000 ekin = 7.12068760755787 | erot = 10.11864719739 | epot = -71.6960520934326 | etot = -54.4567172884847 +946000 ekin = 7.23514614953277 | erot = 9.97707725572987 | epot = -71.6689406920673 | etot = -54.4567172868047 +947000 ekin = 7.36229609113449 | erot = 9.82579824697724 | epot = -71.6448116232399 | etot = -54.4567172851282 +948000 ekin = 7.5066654784363 | erot = 9.68437595393612 | epot = -71.6477587164466 | etot = -54.4567172840742 +949000 ekin = 7.66924616192619 | erot = 9.56691299469446 | epot = -71.6928764406203 | etot = -54.4567172839997 +950000 ekin = 7.84507329856733 | erot = 9.47964218466348 | epot = -71.7814327680629 | etot = -54.4567172848321 +951000 ekin = 8.02398780692388 | erot = 9.42110967883054 | epot = -71.9018147718842 | etot = -54.4567172861297 +952000 ekin = 8.1941768416605 | erot = 9.38438008351819 | epot = -72.0352742125472 | etot = -54.4567172873685 +953000 ekin = 8.346267788022 | erot = 9.35991642815096 | epot = -72.1629015043888 | etot = -54.4567172882158 +954000 ekin = 8.47568923856527 | erot = 9.33789032825475 | epot = -72.2702968554351 | etot = -54.4567172886151 +955000 ekin = 8.58250201859919 | erot = 9.30949114579842 | epot = -72.3487104530905 | etot = -54.4567172886929 +956000 ekin = 8.66948436712674 | erot = 9.26761872824813 | epot = -72.3938203840475 | etot = -54.4567172886726 +957000 ekin = 8.739832657523 | erot = 9.20719774878436 | epot = -72.4037476947865 | etot = -54.4567172884791 +958000 ekin = 8.79545874723552 | erot = 9.126476244584 | epot = -72.378652279995 | etot = -54.4567172881754 +959000 ekin = 8.83619167919023 | erot = 9.02839052826676 | epot = -72.3212994951729 | etot = -54.4567172877159 +960000 ekin = 8.85975167755722 | erot = 8.92106613096496 | epot = -72.2375350955793 | etot = -54.4567172870572 +961000 ekin = 8.86221391090885 | erot = 8.81796977944934 | epot = -72.1369009765478 | etot = -54.4567172861896 +962000 ekin = 8.83870974711557 | erot = 8.73730143651553 | epot = -72.0327284687764 | etot = -54.4567172851453 +963000 ekin = 8.78419063763695 | erot = 8.70062153323996 | epot = -71.9415294548756 | etot = -54.4567172839987 +964000 ekin = 8.69414320506481 | erot = 8.73080443183895 | epot = -71.8816649197731 | etot = -54.4567172828693 +965000 ekin = 8.56518846880189 | erot = 8.84947946883654 | epot = -71.8713852195325 | etot = -54.4567172818941 +966000 ekin = 8.395531843865 | erot = 9.07419585613114 | epot = -71.9264449812332 | etot = -54.4567172812371 +967000 ekin = 8.18525791182074 | erot = 9.41563515999431 | epot = -72.0576103528451 | etot = -54.4567172810301 +968000 ekin = 7.93667478275607 | erot = 9.875203754605 | epot = -72.2685958186773 | etot = -54.4567172813162 +969000 ekin = 7.65450207892527 | erot = 10.4432619151776 | epot = -72.5544812763479 | etot = -54.4567172822451 +970000 ekin = 7.34445294204124 | erot = 11.0999552910906 | epot = -72.9011255166925 | etot = -54.4567172835607 +971000 ekin = 7.01467245164451 | erot = 11.8168528075962 | epot = -73.2882425443051 | etot = -54.4567172850644 +972000 ekin = 6.67605450386153 | erot = 12.5598107323186 | epot = -73.69258252268 | etot = -54.4567172864998 +973000 ekin = 6.34244769973959 | erot = 13.292339627092 | epot = -74.0915046145631 | etot = -54.4567172877315 +974000 ekin = 6.03025176745024 | erot = 13.9789096322743 | epot = -74.4658786881816 | etot = -54.4567172884571 +975000 ekin = 5.75716039266692 | erot = 14.5899381417919 | epot = -74.8038158231207 | etot = -54.4567172886618 +976000 ekin = 5.54124167937354 | erot = 15.1033057452736 | epot = -75.1012647130769 | etot = -54.4567172884298 +977000 ekin = 5.39911082447761 | erot = 15.5049119864332 | epot = -75.360740098856 | etot = -54.4567172879452 +978000 ekin = 5.34386272244975 | erot = 15.7880067440261 | epot = -75.5885867539051 | etot = -54.4567172874293 +979000 ekin = 5.38319930699435 | erot = 15.9517029513751 | epot = -75.7916195454502 | etot = -54.4567172870807 +980000 ekin = 5.51814445206285 | erot = 15.9991910955127 | epot = -75.974052834607 | etot = -54.4567172870314 +981000 ekin = 5.74260488047642 | erot = 15.9361251477645 | epot = -76.1354473155615 | etot = -54.4567172873206 +982000 ekin = 6.04385436983203 | erot = 15.7695224495612 | epot = -76.2700941072787 | etot = -54.4567172878855 +983000 ekin = 6.40384970651062 | erot = 15.5073539290585 | epot = -76.3679209241518 | etot = -54.4567172885826 +984000 ekin = 6.80116238511539 | erot = 15.158811851248 | epot = -76.4166915255777 | etot = -54.4567172892143 +985000 ekin = 7.21323365728782 | erot = 14.7350438440015 | epot = -76.4049947908705 | etot = -54.4567172895812 +986000 ekin = 7.61862562386071 | erot = 14.2499737923667 | epot = -76.3253167057545 | etot = -54.4567172895271 +987000 ekin = 7.99894925438823 | erot = 13.7207610181892 | epot = -76.1764275615598 | etot = -54.4567172889824 +988000 ekin = 8.34021171333252 | erot = 13.1675370959784 | epot = -75.9644660972962 | etot = -54.4567172879853 +989000 ekin = 8.63344275568658 | erot = 12.6122920455365 | epot = -75.7024520878918 | etot = -54.4567172866688 +990000 ekin = 8.87460950487308 | erot = 12.0770718402453 | epot = -75.4083986303363 | etot = -54.4567172852179 +991000 ekin = 9.06396875502587 | erot = 11.5818647058656 | epot = -75.1025507447246 | etot = -54.4567172838331 +992000 ekin = 9.20509314120202 | erot = 11.1426150700437 | epot = -74.8044254939285 | etot = -54.4567172826828 +993000 ekin = 9.30382170788786 | erot = 10.7697167152029 | epot = -74.5302557049708 | etot = -54.4567172818801 +994000 ekin = 9.36733435635714 | erot = 10.4671721138003 | epot = -74.2912237516329 | etot = -54.4567172814754 +995000 ekin = 9.40346085607831 | erot = 10.2324426393021 | epot = -74.0926207768454 | etot = -54.456717281465 +996000 ekin = 9.42024172457918 | erot = 10.056905047134 | epot = -73.9338640535126 | etot = -54.4567172817994 +997000 ekin = 9.42568515134584 | erot = 9.92679732909049 | epot = -73.8091997628356 | etot = -54.4567172823993 +998000 ekin = 9.42763194298499 | erot = 9.82456426529677 | epot = -73.7089134914418 | etot = -54.45671728316 +999000 ekin = 9.43365149694049 | erot = 9.73053828900897 | epot = -73.620907069925 | etot = -54.4567172839756 +1000000 ekin = 9.45092723106241 | erot = 9.62486149933323 | epot = -73.5325060150984 | etot = -54.4567172847028 + 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 +Loop time of 10.0925 on 4 procs for 1000000 steps with 10 atoms + +Performance: 146.047 ns/day, 0.164 hours/ns, 99083.127 timesteps/s, 990.831 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3362 | 4.003 | 5.7128 | 49.6 | 39.66 +Bond | 0.12031 | 0.17704 | 0.23635 | 10.9 | 1.75 +Neigh | 0.00676 | 0.006813 | 0.006854 | 0.0 | 0.07 +Comm | 2.2652 | 4.2367 | 5.0428 | 55.8 | 41.98 +Output | 0.062416 | 0.073606 | 0.1045 | 6.6 | 0.73 +Modify | 0.36934 | 0.44375 | 0.5325 | 11.1 | 4.40 +Other | | 1.152 | | | 11.41 + +Nlocal: 2.5 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 new file mode 100644 index 0000000000..83474d62e4 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/in.duplex2 @@ -0,0 +1,71 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..caee1b298f --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 @@ -0,0 +1,1105 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 +Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -132.72638 1.5886993 -115.01736 0.034438461 39304000 +1000 ekin = 16.0002912584478 | erot = 15.4130110640124 | epot = -130.027520323725 | etot = -98.6142180012648 +2000 ekin = 15.5533535250411 | erot = 14.7917296260752 | epot = -129.046610368884 | etot = -98.7015272177675 +3000 ekin = 15.7337839961821 | erot = 14.6842095726446 | epot = -128.328696192996 | etot = -97.9107026241695 +4000 ekin = 15.3482319530843 | erot = 14.1372237687107 | epot = -127.776261802948 | etot = -98.2908060811534 +5000 ekin = 14.9263694483589 | erot = 12.443938366847 | epot = -127.296202022196 | etot = -99.9258942069904 +6000 ekin = 14.0721574322892 | erot = 14.008279091165 | epot = -126.855924907346 | etot = -98.7754883838923 +7000 ekin = 14.1550430881492 | erot = 12.9264438891654 | epot = -126.709078100902 | etot = -99.6275911235871 +8000 ekin = 14.4700082617388 | erot = 12.7980942938229 | epot = -126.72076237707 | etot = -99.4526598215087 +9000 ekin = 13.7935207810181 | erot = 11.1109944089258 | epot = -126.899837825726 | etot = -101.995322635783 +10000 ekin = 13.8730717933148 | erot = 11.5704248326849 | epot = -127.244033240875 | etot = -101.800536614875 +11000 ekin = 13.3507232443761 | erot = 12.9112263667083 | epot = -127.760111494138 | etot = -101.498161883054 +12000 ekin = 13.4086541156856 | erot = 13.8643429386181 | epot = -128.401057480199 | etot = -101.128060425895 +13000 ekin = 13.7941097212275 | erot = 15.1829473516003 | epot = -128.924634303951 | etot = -99.9475772311232 +14000 ekin = 13.7373019772469 | erot = 16.8593959312396 | epot = -129.287018821105 | etot = -98.6903209126183 +15000 ekin = 14.3775667172534 | erot = 15.5179347513432 | epot = -129.421282945982 | etot = -99.5257814773857 +16000 ekin = 13.8847755684525 | erot = 16.5304656056102 | epot = -129.305608895632 | etot = -98.8903677215693 +17000 ekin = 14.2834170163594 | erot = 18.0673540120274 | epot = -129.01182681491 | etot = -96.6610557865233 +18000 ekin = 13.905752827044 | erot = 18.7376551039341 | epot = -128.621578737511 | etot = -95.9781708065332 +19000 ekin = 14.4760834974064 | erot = 17.7902128999092 | epot = -128.117151475392 | etot = -95.8508550780764 +20000 ekin = 15.3937345783259 | erot = 19.8648992029204 | epot = -127.56855463044 | etot = -92.3099208491937 +21000 ekin = 15.7671119393256 | erot = 19.8430380451201 | epot = -127.124003368253 | etot = -91.5138533838069 +22000 ekin = 15.7994783207316 | erot = 19.4784869721879 | epot = -126.816699306327 | etot = -91.5387340134077 +23000 ekin = 16.3483836601625 | erot = 17.0357673010608 | epot = -126.649700985973 | etot = -93.2655500247493 +24000 ekin = 16.1507594840298 | erot = 15.2693364703422 | epot = -126.685461426128 | etot = -95.2653654717559 +25000 ekin = 16.203184519179 | erot = 14.6059430302144 | epot = -126.807847056136 | etot = -95.9987195067425 +26000 ekin = 16.7507819920595 | erot = 15.3659928707758 | epot = -127.061168325559 | etot = -94.9443934627232 +27000 ekin = 17.3027801847627 | erot = 15.0549761447199 | epot = -127.358431293729 | etot = -95.0006749642463 +28000 ekin = 16.7275411326653 | erot = 14.4833693237958 | epot = -127.72825168154 | etot = -96.5173412250786 +29000 ekin = 16.9331906804681 | erot = 14.1732399680703 | epot = -128.314160300347 | etot = -97.2077296518087 +30000 ekin = 17.3979368845819 | erot = 15.0750861896632 | epot = -129.049441921784 | etot = -96.5764188475391 +31000 ekin = 17.9805518710242 | erot = 15.9147863527506 | epot = -129.875453929081 | etot = -95.9801157053065 +32000 ekin = 18.991749110182 | erot = 16.1051463551532 | epot = -130.726992714223 | etot = -95.6300972488879 +33000 ekin = 20.6032790039669 | erot = 18.2127305854676 | epot = -131.442482248633 | etot = -92.6264726591987 +34000 ekin = 20.7015732844057 | erot = 20.3695139053724 | epot = -132.038212296576 | etot = -90.9671251067976 +35000 ekin = 20.6224774217646 | erot = 19.1826782921038 | epot = -132.36647836209 | etot = -92.5613226482212 +36000 ekin = 20.1520537423062 | erot = 17.8179561641377 | epot = -132.366786362955 | etot = -94.3967764565106 +37000 ekin = 19.6565905262906 | erot = 16.3054808375501 | epot = -132.145922204066 | etot = -96.1838508402256 +38000 ekin = 19.9043964212916 | erot = 15.6056111124709 | epot = -131.77788857791 | etot = -96.2678810441475 +39000 ekin = 19.2882958101298 | erot = 15.4027429551991 | epot = -131.213373717576 | etot = -96.5223349522475 +40000 ekin = 18.5691038706094 | erot = 13.0929098923544 | epot = -130.537124768966 | etot = -98.8751110060019 +41000 ekin = 18.1316081462315 | erot = 13.3149957669955 | epot = -130.010011539913 | etot = -98.5634076266863 +42000 ekin = 16.9837403650448 | erot = 16.7094940454199 | epot = -129.655904971791 | etot = -95.9626705613262 +43000 ekin = 16.6349665476583 | erot = 14.3402625718885 | epot = -129.393776619619 | etot = -98.418547500072 +44000 ekin = 15.8682276051288 | erot = 14.7913358635091 | epot = -129.290903327673 | etot = -98.631339859035 +45000 ekin = 15.374715567058 | erot = 14.977371976636 | epot = -129.432162022537 | etot = -99.0800744788433 +46000 ekin = 16.2897580482644 | erot = 16.2176299382166 | epot = -129.612152759202 | etot = -97.1047647727206 +47000 ekin = 15.7516354593177 | erot = 15.4475115771978 | epot = -129.956141906889 | etot = -98.7569948703731 +48000 ekin = 15.4507690861218 | erot = 14.5236736832187 | epot = -130.3940307148 | etot = -100.419587945459 +49000 ekin = 16.2344750706822 | erot = 13.3047207185633 | epot = -130.84669718433 | etot = -101.307501395085 +50000 ekin = 16.974320381226 | erot = 11.9032594834734 | epot = -131.236179316067 | etot = -102.358599451368 +51000 ekin = 17.2827942073029 | erot = 11.4154864948559 | epot = -131.479776782662 | etot = -102.781496080503 +52000 ekin = 18.1014798851337 | erot = 13.1049523637151 | epot = -131.679246819995 | etot = -100.472814571146 +53000 ekin = 17.8363780895838 | erot = 14.2885179417882 | epot = -131.763708181028 | etot = -99.6388121496565 +54000 ekin = 17.8598848344147 | erot = 13.8728193262606 | epot = -131.772814929948 | etot = -100.040110769273 +55000 ekin = 17.8592413500744 | erot = 14.8949775530269 | epot = -131.788674697824 | etot = -99.0344557947223 +56000 ekin = 17.5814377002229 | erot = 14.5440455332349 | epot = -131.675930178395 | etot = -99.5504469449374 +57000 ekin = 17.5694966593012 | erot = 12.6931336033397 | epot = -131.401500646115 | etot = -101.138870383474 +58000 ekin = 16.8071038576405 | erot = 12.7212915633872 | epot = -131.028272581344 | etot = -101.499877160317 +59000 ekin = 16.1422224289164 | erot = 14.2423694840757 | epot = -130.526951561124 | etot = -100.142359648132 +60000 ekin = 16.1183208468105 | erot = 15.2534297133036 | epot = -129.877962750013 | etot = -98.5062121898987 +61000 ekin = 15.8468789930106 | erot = 15.1008931337113 | epot = -129.107716413246 | etot = -98.1599442865238 +62000 ekin = 15.5108881063089 | erot = 13.2610118920851 | epot = -128.242062813497 | etot = -99.4701628151025 +63000 ekin = 15.6866053841808 | erot = 13.2559649896144 | epot = -127.370136974907 | etot = -98.4275666011119 +64000 ekin = 16.3650311075986 | erot = 13.0247193745828 | epot = -126.81154472196 | etot = -97.4217942397782 +65000 ekin = 16.217921452927 | erot = 12.3591320054664 | epot = -126.401331482561 | etot = -97.8242780241672 +66000 ekin = 15.3952746105419 | erot = 12.3832665394644 | epot = -126.246883127669 | etot = -98.4683419776623 +67000 ekin = 15.3668510897215 | erot = 14.5485753507038 | epot = -126.332363292344 | etot = -96.4169368519185 +68000 ekin = 14.8298516167412 | erot = 12.6826894448494 | epot = -126.499589453513 | etot = -98.9870483919221 +69000 ekin = 14.4197557600489 | erot = 13.0250391104792 | epot = -126.686977344856 | etot = -99.2421824743277 +70000 ekin = 14.4530539036206 | erot = 11.6611565262399 | epot = -126.836765346542 | etot = -100.722554916682 +71000 ekin = 14.4961247230087 | erot = 11.0649797539566 | epot = -127.014655125463 | etot = -101.453550648498 +72000 ekin = 14.9071629587059 | erot = 9.53168845128428 | epot = -127.281977581188 | etot = -102.843126171198 +73000 ekin = 16.0169617863648 | erot = 11.2607729989771 | epot = -127.583014326462 | etot = -100.30527954112 +74000 ekin = 16.2569393274987 | erot = 11.8334160482446 | epot = -127.818314339837 | etot = -99.7279589640935 +75000 ekin = 16.8670757324127 | erot = 12.4213486471541 | epot = -128.029735422439 | etot = -98.7413110428726 +76000 ekin = 17.2976336472792 | erot = 12.879667512141 | epot = -128.139997635216 | etot = -97.9626964757962 +77000 ekin = 18.9931403596589 | erot = 11.9221218276246 | epot = -128.052440626273 | etot = -97.1371784389893 +78000 ekin = 19.394659905772 | erot = 12.1596842130888 | epot = -127.76770141798 | etot = -96.2133572991196 +79000 ekin = 19.7391494083177 | erot = 12.9687576857251 | epot = -127.276778614558 | etot = -94.5688715205149 +80000 ekin = 19.3784743185415 | erot = 10.6322882254241 | epot = -126.796792973285 | etot = -96.7860304293193 +81000 ekin = 19.5852720432779 | erot = 9.69691370921807 | epot = -126.444229916257 | etot = -97.1620441637614 +82000 ekin = 19.2528014767837 | erot = 9.16533538275201 | epot = -126.419751672762 | etot = -98.0016148132264 +83000 ekin = 19.2726394261073 | erot = 10.5733782728441 | epot = -126.649102059466 | etot = -96.8030843605145 +84000 ekin = 19.4901256787956 | erot = 10.2566570330584 | epot = -126.969410464622 | etot = -97.2226277527679 +85000 ekin = 19.3717582209146 | erot = 10.2207007723129 | epot = -127.279479509792 | etot = -97.6870205165645 +86000 ekin = 20.1169646940559 | erot = 12.2331608931121 | epot = -127.669894380001 | etot = -95.3197687928331 +87000 ekin = 19.8199316335769 | erot = 12.6055320729838 | epot = -128.209799664864 | etot = -95.7843359583029 +88000 ekin = 20.1143482830516 | erot = 11.2392321140212 | epot = -129.003860885668 | etot = -97.6502804885948 +89000 ekin = 20.2912810198292 | erot = 10.3771111810482 | epot = -129.862921520447 | etot = -99.1945293195698 +90000 ekin = 21.2385708389402 | erot = 12.5546025693475 | epot = -130.937191073068 | etot = -97.1440176647801 +91000 ekin = 21.2084155909481 | erot = 14.436661012157 | epot = -132.067716247902 | etot = -96.4226396447972 +92000 ekin = 21.71873003754 | erot = 15.8603151651083 | epot = -133.245555158888 | etot = -95.6665099562398 +93000 ekin = 22.1317495382794 | erot = 15.6295367194274 | epot = -134.200273553933 | etot = -96.4389872962266 +94000 ekin = 21.949719023268 | erot = 14.6383852953061 | epot = -134.922496598838 | etot = -98.3343922802639 +95000 ekin = 21.468800110721 | erot = 15.5094419013228 | epot = -135.565235686649 | etot = -98.5869936746055 +96000 ekin = 21.0494524849867 | erot = 16.2349068795399 | epot = -136.032384853513 | etot = -98.7480254889863 +97000 ekin = 20.7022343863734 | erot = 16.3930105482435 | epot = -136.280776864423 | etot = -99.1855319298058 +98000 ekin = 20.0586507158573 | erot = 15.7422390985769 | epot = -136.24083928734 | etot = -100.439949472906 +99000 ekin = 18.9200848479137 | erot = 16.9075669037859 | epot = -136.045266794452 | etot = -100.217615042752 +100000 ekin = 17.8102741519931 | erot = 16.9898477309619 | epot = -135.820697365174 | etot = -101.020575482219 +101000 ekin = 16.7191861190764 | erot = 16.572117698704 | epot = -135.367559627769 | etot = -102.076255809988 +102000 ekin = 15.5604601147527 | erot = 18.7393309186972 | epot = -134.606463333772 | etot = -100.306672300322 +103000 ekin = 15.043766004853 | erot = 18.6887446608384 | epot = -133.629407863476 | etot = -99.8968971977843 +104000 ekin = 14.2309904924867 | erot = 16.7585227469162 | epot = -132.657529916021 | etot = -101.668016676618 +105000 ekin = 13.5307342972836 | erot = 14.2329071196199 | epot = -131.710640738879 | etot = -103.946999321976 +106000 ekin = 12.7588190389982 | erot = 12.5675515841715 | epot = -131.062722179269 | etot = -105.736351556099 +107000 ekin = 12.2848069136798 | erot = 13.8288267188167 | epot = -130.665821320327 | etot = -104.552187687831 +108000 ekin = 12.8978548254809 | erot = 14.6573820266306 | epot = -130.544172595275 | etot = -102.988935743164 +109000 ekin = 12.9066390538737 | erot = 14.2468668334229 | epot = -130.69655634357 | etot = -103.543050456274 +110000 ekin = 13.5825831993828 | erot = 12.0551466952966 | epot = -131.153439888024 | etot = -105.515709993345 +111000 ekin = 14.4468776745219 | erot = 12.4348555024264 | epot = -131.878599317061 | etot = -104.996866140112 +112000 ekin = 15.2148666281821 | erot = 12.2384602080734 | epot = -132.638387064263 | etot = -105.185060228007 +113000 ekin = 15.8160811574652 | erot = 11.0065173851632 | epot = -133.382963297375 | etot = -106.560364754746 +114000 ekin = 16.4085569951633 | erot = 12.3376379377087 | epot = -134.005415783613 | etot = -105.259220850741 +115000 ekin = 16.4020966917755 | erot = 13.1540800498664 | epot = -134.641649425681 | etot = -105.085472684039 +116000 ekin = 16.8996004253809 | erot = 13.296911620848 | epot = -135.229810156526 | etot = -105.033298110297 +117000 ekin = 17.1887029044031 | erot = 14.2289002418826 | epot = -135.754078163037 | etot = -104.336475016752 +118000 ekin = 17.5090683674025 | erot = 13.4749070837834 | epot = -136.19297997047 | etot = -105.209004519284 +119000 ekin = 19.0558350472289 | erot = 13.2667454261941 | epot = -136.458998196109 | etot = -104.136417722686 +120000 ekin = 18.9045500154951 | erot = 13.4435679533703 | epot = -136.568097306505 | etot = -104.219979337639 +121000 ekin = 19.2557939304512 | erot = 14.4339693154683 | epot = -136.569048606398 | etot = -102.879285360479 +122000 ekin = 18.8865007741635 | erot = 13.6663074510193 | epot = -136.587605250461 | etot = -104.034797025279 +123000 ekin = 18.7137166321052 | erot = 11.169333805289 | epot = -136.646720786768 | etot = -106.763670349374 +124000 ekin = 18.3218148265107 | erot = 12.3689492421929 | epot = -136.64304942624 | etot = -105.952285357536 +125000 ekin = 17.9902568889492 | erot = 10.4651260036653 | epot = -136.608097596548 | etot = -108.152714703934 +126000 ekin = 17.6810494767023 | erot = 11.2690108811725 | epot = -136.570395380905 | etot = -107.62033502303 +127000 ekin = 17.8729038850439 | erot = 11.4759215374361 | epot = -136.391207617742 | etot = -107.042382195262 +128000 ekin = 18.2989451975646 | erot = 11.8732548028112 | epot = -136.265155167301 | etot = -106.092955166925 +129000 ekin = 17.9032951218842 | erot = 11.6160534805629 | epot = -136.069640494141 | etot = -106.550291891694 +130000 ekin = 16.9045975355621 | erot = 14.9262955299882 | epot = -135.688547941966 | etot = -103.857654876415 +131000 ekin = 16.2349308565787 | erot = 16.1403468239481 | epot = -135.10681866779 | etot = -102.731540987263 +132000 ekin = 15.6332820235376 | erot = 15.0630053125927 | epot = -134.181800815943 | etot = -103.485513479812 +133000 ekin = 15.7009729678023 | erot = 14.2528271870486 | epot = -132.916499565398 | etot = -102.962699410548 +134000 ekin = 14.9315011699325 | erot = 12.4915114384226 | epot = -131.575630200091 | etot = -104.152617591736 +135000 ekin = 14.8045596171802 | erot = 12.8071231802165 | epot = -130.318367864972 | etot = -102.706685067575 +136000 ekin = 15.0986027791077 | erot = 10.3883791876898 | epot = -129.220547878708 | etot = -103.733565911911 +137000 ekin = 15.3176346759751 | erot = 10.4825340194199 | epot = -128.412442913985 | etot = -102.61227421859 +138000 ekin = 15.0740242341681 | erot = 11.4385668785644 | epot = -127.819127774961 | etot = -101.306536662228 +139000 ekin = 15.3573672627478 | erot = 10.7684531712248 | epot = -127.494497268646 | etot = -101.368676834673 +140000 ekin = 15.6199088724475 | erot = 9.04566079561385 | epot = -127.38675330942 | etot = -102.721183641359 +141000 ekin = 15.5698778978445 | erot = 9.24310378273314 | epot = -127.464223511521 | etot = -102.651241830943 +142000 ekin = 15.0115449600326 | erot = 10.0113260240699 | epot = -127.712250221221 | etot = -102.689379237119 +143000 ekin = 14.8991843032077 | erot = 9.06970244498392 | epot = -128.136878896406 | etot = -104.167992148215 +144000 ekin = 15.1898171101041 | erot = 10.8668122423024 | epot = -128.858201876452 | etot = -102.801572524046 +145000 ekin = 15.3171573114553 | erot = 12.7878827054972 | epot = -129.647569384495 | etot = -101.542529367543 +146000 ekin = 15.9413992219932 | erot = 13.4735306574188 | epot = -130.234770564237 | etot = -100.819840684825 +147000 ekin = 16.0347198576474 | erot = 15.2458163610442 | epot = -130.576336429324 | etot = -99.295800210632 +148000 ekin = 16.7791528014655 | erot = 15.4906262875814 | epot = -130.69472449657 | etot = -98.4249454075234 +149000 ekin = 16.3974490292734 | erot = 13.8758696818836 | epot = -130.734343874237 | etot = -100.46102516308 +150000 ekin = 16.0380854312512 | erot = 14.4637229471481 | epot = -130.553161201443 | etot = -100.051352823044 +151000 ekin = 15.8946438576778 | erot = 14.2701384636695 | epot = -129.365628155838 | etot = -99.2008458344912 +152000 ekin = 15.9244818270971 | erot = 15.1347805649692 | epot = -128.715889634918 | etot = -97.6566272428514 +153000 ekin = 16.1479991430796 | erot = 16.2402011023445 | epot = -129.650834574842 | etot = -97.2626343294183 +154000 ekin = 16.6917314371582 | erot = 16.451832508432 | epot = -130.087230811386 | etot = -96.9436668657962 +155000 ekin = 16.2489098122788 | erot = 17.2157917300678 | epot = -129.559076328912 | etot = -96.0943747865656 +156000 ekin = 15.8423098858465 | erot = 16.5702905283791 | epot = -128.955263004383 | etot = -96.5426625901579 +157000 ekin = 15.2853301639819 | erot = 16.1544241722267 | epot = -128.325555922222 | etot = -96.8858015860138 +158000 ekin = 15.3551884809801 | erot = 16.3192694941534 | epot = -127.806205056443 | etot = -96.1317470813092 +159000 ekin = 15.2508248933275 | erot = 17.4482804319322 | epot = -127.421417710431 | etot = -94.7223123851718 +160000 ekin = 15.1833265141526 | erot = 16.7226535455955 | epot = -127.059746301972 | etot = -95.153766242224 +161000 ekin = 14.7380410492237 | erot = 17.329552553938 | epot = -126.786115621944 | etot = -94.7185220187828 +162000 ekin = 15.0014487927904 | erot = 15.3205308979557 | epot = -126.5574162697 | etot = -96.2354365789538 +163000 ekin = 15.0312059815085 | erot = 14.803202250397 | epot = -126.515068752591 | etot = -96.6806605206855 +164000 ekin = 15.0902427307857 | erot = 13.9580872796748 | epot = -126.642563682153 | etot = -97.594233671693 +165000 ekin = 15.481282446002 | erot = 12.6743787504216 | epot = -126.905859153793 | etot = -98.750197957369 +166000 ekin = 16.0608755355545 | erot = 12.3086848707364 | epot = -127.24911338436 | etot = -98.8795529780688 +167000 ekin = 16.2282316088892 | erot = 12.6143211413337 | epot = -127.683675953027 | etot = -98.8411232028041 +168000 ekin = 16.3389435120181 | erot = 12.8827177881545 | epot = -128.23863628333 | etot = -99.0169749831576 +169000 ekin = 16.9532736782907 | erot = 11.7574256374146 | epot = -128.746548281825 | etot = -100.035848966119 +170000 ekin = 18.2540588255421 | erot = 11.4722914498663 | epot = -129.244632914848 | etot = -99.5182826394401 +171000 ekin = 19.1497515906143 | erot = 9.49869493296074 | epot = -129.744877695631 | etot = -101.096431172056 +172000 ekin = 20.0681191250966 | erot = 9.95519996138493 | epot = -130.152728743129 | etot = -100.129409656648 +173000 ekin = 20.3331863851461 | erot = 11.2046910177818 | epot = -130.438278432724 | etot = -98.9004010297965 +174000 ekin = 20.6529243059645 | erot = 11.7240396464557 | epot = -130.610859886778 | etot = -98.2338959343579 +175000 ekin = 20.7286579041432 | erot = 9.29182363661769 | epot = -130.472756798948 | etot = -100.452275258187 +176000 ekin = 19.1181096676417 | erot = 9.23346759201931 | epot = -130.161831508159 | etot = -101.810254248498 +177000 ekin = 18.6791037094626 | erot = 7.67821204772778 | epot = -129.600557171612 | etot = -103.243241414421 +178000 ekin = 18.2871156893105 | erot = 7.56184967577425 | epot = -128.974796857575 | etot = -103.125831492491 +179000 ekin = 18.043015789403 | erot = 9.37993265109908 | epot = -128.33568973733 | etot = -100.912741296828 +180000 ekin = 18.0964905790507 | erot = 9.99801977043647 | epot = -127.679401629723 | etot = -99.5848912802359 +181000 ekin = 17.0120997756123 | erot = 10.4535491853832 | epot = -127.217825960243 | etot = -99.7521769992471 +182000 ekin = 16.3473936279656 | erot = 10.761354749287 | epot = -126.905304899434 | etot = -99.7965565221812 +183000 ekin = 16.4609643727092 | erot = 10.8354988012549 | epot = -126.556207283471 | etot = -99.2597441095067 +184000 ekin = 16.0469067177505 | erot = 11.109442164242 | epot = -126.247810862301 | etot = -99.0914619803086 +185000 ekin = 15.6202500798552 | erot = 12.3669619352056 | epot = -126.096968425562 | etot = -98.109756410501 +186000 ekin = 15.1924452621001 | erot = 12.8295056259982 | epot = -125.968901879549 | etot = -97.946950991451 +187000 ekin = 14.7771944109672 | erot = 12.6493832440545 | epot = -126.106569826735 | etot = -98.6799921717135 +188000 ekin = 14.3207779227598 | erot = 13.6116854714263 | epot = -126.402203973973 | etot = -98.4697405797871 +189000 ekin = 13.385260119371 | erot = 13.8479820839096 | epot = -126.775222723285 | etot = -99.5419805200042 +190000 ekin = 13.5514846421718 | erot = 14.6728282356554 | epot = -127.365057872334 | etot = -99.140744994507 +191000 ekin = 14.2360401850254 | erot = 15.8334204771094 | epot = -127.88954605325 | etot = -97.8200853911154 +192000 ekin = 14.0394062170729 | erot = 18.6498901434561 | epot = -128.443582464875 | etot = -95.754286104346 +193000 ekin = 13.9057228894394 | erot = 18.8750739063564 | epot = -128.948119462078 | etot = -96.1673226662823 +194000 ekin = 14.1078589447328 | erot = 22.3833421748141 | epot = -129.3945413397 | etot = -92.9033402201531 +195000 ekin = 13.5757179047645 | erot = 25.2041428404574 | epot = -129.660083110115 | etot = -90.8802223648927 +196000 ekin = 13.4159639631571 | erot = 25.0155233968615 | epot = -129.591217872059 | etot = -91.1597305120399 +197000 ekin = 12.7331825620695 | erot = 23.6181766985819 | epot = -129.274693665 | etot = -92.9233344043489 +198000 ekin = 12.5238727214166 | erot = 20.6772199687304 | epot = -128.852316296547 | etot = -95.6512236064 +199000 ekin = 12.3353111593904 | erot = 18.0354427762159 | epot = -128.513210124739 | etot = -98.1424561891331 +200000 ekin = 12.3733317169889 | erot = 18.8116130335414 | epot = -128.331355786181 | etot = -97.1464110356508 +201000 ekin = 13.2940290718405 | erot = 15.9786030977858 | epot = -128.411423714828 | etot = -99.1387915452015 +202000 ekin = 13.2038790800745 | erot = 16.1428217321254 | epot = -128.572901959575 | etot = -99.2262011473754 +203000 ekin = 13.6834241382204 | erot = 14.7859534761891 | epot = -128.748093246908 | etot = -100.278715632499 +204000 ekin = 13.4726523769991 | erot = 14.9049225906812 | epot = -128.999005210395 | etot = -100.621430242714 +205000 ekin = 14.312738708907 | erot = 15.6330075134966 | epot = -129.273568080049 | etot = -99.3278218576454 +206000 ekin = 14.9985564010157 | erot = 15.2142768714429 | epot = -129.499986068484 | etot = -99.2871527960254 +207000 ekin = 15.2486951661946 | erot = 13.8132121356488 | epot = -129.843774815407 | etot = -100.781867513563 +208000 ekin = 15.5979820144755 | erot = 12.5704782835112 | epot = -129.908177320465 | etot = -101.739717022479 +209000 ekin = 15.9388640690578 | erot = 12.489018324278 | epot = -130.201081837909 | etot = -101.773199444573 +210000 ekin = 16.8762349462909 | erot = 12.7190509274418 | epot = -131.145026574916 | etot = -101.549740701184 +211000 ekin = 17.4220344404586 | erot = 12.6471677876529 | epot = -132.519387999437 | etot = -102.450185771325 +212000 ekin = 17.9158339611631 | erot = 14.2816709902002 | epot = -133.564060958952 | etot = -101.366556007588 +213000 ekin = 18.6791844656338 | erot = 14.7410608598078 | epot = -134.521756200711 | etot = -101.10151087527 +214000 ekin = 19.3123062163582 | erot = 14.0028524424837 | epot = -135.374158066027 | etot = -102.058999407186 +215000 ekin = 19.4134189144043 | erot = 13.4900891515746 | epot = -135.986326780715 | etot = -103.082818714736 +216000 ekin = 19.8944087115707 | erot = 13.4198267426885 | epot = -136.475272377482 | etot = -103.161036923223 +217000 ekin = 20.3143700135294 | erot = 14.6569915101503 | epot = -136.826129411951 | etot = -101.854767888271 +218000 ekin = 20.5260831833942 | erot = 14.3225070474492 | epot = -136.955719311893 | etot = -102.107129081049 +219000 ekin = 20.0261261099089 | erot = 14.0855117453547 | epot = -137.045898242291 | etot = -102.934260387027 +220000 ekin = 19.5772178023657 | erot = 14.8079025538451 | epot = -137.035690586438 | etot = -102.650570230227 +221000 ekin = 19.0686644538266 | erot = 15.7270830972781 | epot = -136.797883254277 | etot = -102.002135703172 +222000 ekin = 18.2092174924555 | erot = 15.4615482209608 | epot = -136.39657978212 | etot = -102.725814068703 +223000 ekin = 17.9697270507782 | erot = 16.1464066152582 | epot = -135.801551344766 | etot = -101.68541767873 +224000 ekin = 17.7178255154891 | erot = 16.0656630046494 | epot = -135.167568318264 | etot = -101.384079798125 +225000 ekin = 17.3477532062982 | erot = 16.1544999122399 | epot = -134.802495354868 | etot = -101.30024223633 +226000 ekin = 16.6517061779647 | erot = 15.1979683929058 | epot = -134.798630887109 | etot = -102.948956316239 +227000 ekin = 16.5149238351976 | erot = 13.734679973746 | epot = -135.011165815353 | etot = -104.761562006409 +228000 ekin = 16.5975136787034 | erot = 13.5550357367901 | epot = -135.44882457975 | etot = -105.296275164256 +229000 ekin = 16.4664582112495 | erot = 14.2645570036993 | epot = -135.928480049796 | etot = -105.197464834847 +230000 ekin = 16.9589676053995 | erot = 14.4619844215598 | epot = -136.29006123152 | etot = -104.86910920456 +231000 ekin = 17.444530146953 | erot = 16.5760137368524 | epot = -136.464945197664 | etot = -102.444401313858 +232000 ekin = 17.4720797716795 | erot = 13.9037237803607 | epot = -136.377600567084 | etot = -105.001797015044 +233000 ekin = 17.1305119969797 | erot = 12.9940728716144 | epot = -136.045491235421 | etot = -105.920906366826 +234000 ekin = 17.3941720895486 | erot = 12.3971971519277 | epot = -135.524764844421 | etot = -105.733395602945 +235000 ekin = 17.2222918114377 | erot = 11.1795795703929 | epot = -135.112434520214 | etot = -106.710563138383 +236000 ekin = 16.9622450999128 | erot = 11.50173508147 | epot = -134.562992360186 | etot = -106.099012178803 +237000 ekin = 16.5431140101905 | erot = 11.9685358265296 | epot = -133.810906450387 | etot = -105.299256613667 +238000 ekin = 16.5518547445294 | erot = 11.0722705438122 | epot = -133.199095342347 | etot = -105.574970054005 +239000 ekin = 16.2543912576344 | erot = 10.8806497272305 | epot = -132.982555090604 | etot = -105.847514105739 +240000 ekin = 16.0314195713285 | erot = 12.4496344754948 | epot = -133.046699057712 | etot = -104.565645010888 +241000 ekin = 16.1924009690743 | erot = 14.0898563327293 | epot = -133.406445180049 | etot = -103.124187878245 +242000 ekin = 16.3502244599483 | erot = 16.0736417497567 | epot = -133.977527530223 | etot = -101.553661320518 +243000 ekin = 15.8307360625516 | erot = 18.4098416555442 | epot = -134.768966704509 | etot = -100.528388986413 +244000 ekin = 15.5660987903881 | erot = 18.216424446668 | epot = -135.704771720512 | etot = -101.922248483456 +245000 ekin = 15.0206879832057 | erot = 18.3347125890275 | epot = -136.709866936058 | etot = -103.354466363825 +246000 ekin = 14.5983592669302 | erot = 17.2791372467644 | epot = -137.659912920669 | etot = -105.782416406974 +247000 ekin = 14.1389633248416 | erot = 17.8322351386096 | epot = -138.411568752716 | etot = -106.440370289265 +248000 ekin = 14.0556558873111 | erot = 15.6482142940717 | epot = -138.969271581399 | etot = -109.265401400016 +249000 ekin = 13.9871814152265 | erot = 15.1488259769451 | epot = -139.233103913672 | etot = -110.0970965215 +250000 ekin = 13.0889756322674 | erot = 15.0994464326628 | epot = -139.151301578144 | etot = -110.962879513214 +251000 ekin = 13.1265133320355 | erot = 15.1671673579225 | epot = -138.834287785767 | etot = -110.540607095809 +252000 ekin = 13.6807409207044 | erot = 13.5786302525258 | epot = -138.504314451182 | etot = -111.244943277952 +253000 ekin = 13.3626877424682 | erot = 15.9553236397028 | epot = -138.160123882558 | etot = -108.842112500387 +254000 ekin = 13.1819154618248 | erot = 16.8128591383959 | epot = -137.798880274068 | etot = -107.804105673847 +255000 ekin = 13.0646354839786 | erot = 17.1265318147002 | epot = -137.431415416262 | etot = -107.240248117583 +256000 ekin = 12.5455352336142 | erot = 15.0691738093945 | epot = -137.037269359459 | etot = -109.422560316451 +257000 ekin = 12.4610621922096 | erot = 15.3244442994292 | epot = -136.650137111473 | etot = -108.864630619834 +258000 ekin = 13.0934983821441 | erot = 12.7478447445714 | epot = -136.179917609462 | etot = -110.338574482747 +259000 ekin = 13.1927221115934 | erot = 12.3903494092558 | epot = -135.770628179201 | etot = -110.187556658352 +260000 ekin = 13.2941157489993 | erot = 11.22688430765 | epot = -135.451558075777 | etot = -110.930558019128 +261000 ekin = 13.3169193064141 | erot = 10.1699688960191 | epot = -135.237869432726 | etot = -111.750981230293 +262000 ekin = 14.3711228423067 | erot = 10.4503987705639 | epot = -135.113914031243 | etot = -110.292392418373 +263000 ekin = 15.1617681926543 | erot = 9.76935646696164 | epot = -135.118250431521 | etot = -110.187125771906 +264000 ekin = 15.6249686448438 | erot = 9.54663847149783 | epot = -135.300018145263 | etot = -110.128411028921 +265000 ekin = 15.7070435934641 | erot = 9.62497037452938 | epot = -135.636255277972 | etot = -110.304241309979 +266000 ekin = 15.8792704002142 | erot = 11.3471449824637 | epot = -136.133743198173 | etot = -108.907327815495 +267000 ekin = 16.9884321303562 | erot = 11.7427982683644 | epot = -136.655021558832 | etot = -107.923791160112 +268000 ekin = 17.2245327247186 | erot = 13.3186954001273 | epot = -137.191242260107 | etot = -106.648014135262 +269000 ekin = 17.6491304051601 | erot = 14.088257284035 | epot = -137.597464707406 | etot = -105.860077018211 +270000 ekin = 19.0828861152192 | erot = 13.8308394104387 | epot = -137.711801575054 | etot = -104.798076049396 +271000 ekin = 19.7133229003058 | erot = 13.0047824303646 | epot = -137.668061575719 | etot = -104.949956245049 +272000 ekin = 20.1809313158975 | erot = 13.5694407845615 | epot = -137.453986195083 | etot = -103.703614094624 +273000 ekin = 20.5379119616857 | erot = 13.896572634632 | epot = -137.108139763831 | etot = -102.673655167513 +274000 ekin = 19.6672280108431 | erot = 14.0368019105876 | epot = -136.556049686856 | etot = -102.852019765425 +275000 ekin = 19.1151518991178 | erot = 12.9713100474465 | epot = -135.942867662374 | etot = -103.85640571581 +276000 ekin = 18.9644196866248 | erot = 15.1190182514797 | epot = -135.305761696867 | etot = -101.222323758763 +277000 ekin = 18.1790415654528 | erot = 15.6915033365274 | epot = -134.686290990098 | etot = -100.815746088118 +278000 ekin = 17.2302816699807 | erot = 14.5630186482311 | epot = -134.192212791496 | etot = -102.398912473285 +279000 ekin = 16.369908562734 | erot = 13.9908783510267 | epot = -133.797540061325 | etot = -103.436753147565 +280000 ekin = 16.433782481313 | erot = 14.3147528722557 | epot = -133.452962953684 | etot = -102.704427600115 +281000 ekin = 15.8960625121675 | erot = 13.2178776330307 | epot = -133.399396244585 | etot = -104.285456099387 +282000 ekin = 15.548559273272 | erot = 12.8722007360345 | epot = -133.49732624149 | etot = -105.076566232184 +283000 ekin = 15.4150561563309 | erot = 12.3116409770538 | epot = -133.588854787054 | etot = -105.862157653669 +284000 ekin = 15.1964277060974 | erot = 13.3914179429752 | epot = -133.806054668234 | etot = -105.218209019162 +285000 ekin = 15.2489124117006 | erot = 16.4856490647835 | epot = -134.22065384738 | etot = -102.486092370896 +286000 ekin = 15.550747369737 | erot = 18.8796113679636 | epot = -134.69002569583 | etot = -100.259666958129 +287000 ekin = 14.8603292913743 | erot = 18.8135765008557 | epot = -134.998990769646 | etot = -101.325084977416 +288000 ekin = 14.9073867488869 | erot = 20.8515827516646 | epot = -135.209097506634 | etot = -99.4501280060825 +289000 ekin = 14.580042804101 | erot = 19.9269408519653 | epot = -135.262547507993 | etot = -100.755563851926 +290000 ekin = 14.2667577225128 | erot = 18.5576074022871 | epot = -135.14384414274 | etot = -102.31947901794 +291000 ekin = 14.4608493520139 | erot = 17.020989166249 | epot = -135.100140508514 | etot = -103.618301990251 +292000 ekin = 14.3512951121633 | erot = 16.4441072192349 | epot = -135.176730339777 | etot = -104.381328008378 +293000 ekin = 14.4343768380636 | erot = 15.2817002428186 | epot = -135.340148693332 | etot = -105.62407161245 +294000 ekin = 14.7414214511854 | erot = 17.4317969241924 | epot = -135.463496511849 | etot = -103.290278136471 +295000 ekin = 14.8006885026394 | erot = 15.8578506551645 | epot = -135.633228910137 | etot = -104.974689752333 +296000 ekin = 14.9509290304818 | erot = 15.0968130074849 | epot = -135.846814176395 | etot = -105.799072138428 +297000 ekin = 15.3553412489363 | erot = 16.8227270457587 | epot = -135.965779977314 | etot = -103.787711682618 +298000 ekin = 15.7861548470201 | erot = 15.4994205982361 | epot = -135.923798442612 | etot = -104.638222997356 +299000 ekin = 15.3731178851645 | erot = 14.9134030635961 | epot = -135.788540081438 | etot = -105.502019132677 +300000 ekin = 15.1591467758614 | erot = 14.913706960876 | epot = -135.541047558063 | etot = -105.468193821326 +301000 ekin = 15.1397822527051 | erot = 13.8966200648362 | epot = -135.135635625953 | etot = -106.099233308412 +302000 ekin = 15.159623148571 | erot = 14.0664742347814 | epot = -134.731648984919 | etot = -105.505551601567 +303000 ekin = 15.2175218974919 | erot = 13.4462351632379 | epot = -134.411234683939 | etot = -105.747477623209 +304000 ekin = 14.5374568169516 | erot = 11.5234287916082 | epot = -134.106892875677 | etot = -108.046007267117 +305000 ekin = 14.1500393411098 | erot = 11.9173026853239 | epot = -134.047561404168 | etot = -107.980219377735 +306000 ekin = 13.9196264051666 | erot = 11.6457724597909 | epot = -134.132883888331 | etot = -108.567485023374 +307000 ekin = 14.1005702019832 | erot = 12.5077575778325 | epot = -134.434608932883 | etot = -107.826281153068 +308000 ekin = 14.2585019936264 | erot = 15.3958591359035 | epot = -134.946476601929 | etot = -105.2921154724 +309000 ekin = 14.4850692770863 | erot = 14.9402760560304 | epot = -135.555546751183 | etot = -106.130201418066 +310000 ekin = 15.492391653303 | erot = 17.0903447047106 | epot = -136.088841261877 | etot = -103.506104903864 +311000 ekin = 15.3890643243749 | erot = 19.2610528144109 | epot = -136.416623046967 | etot = -101.766505908181 +312000 ekin = 15.2534523734811 | erot = 20.639433925015 | epot = -136.486497272686 | etot = -100.59361097419 +313000 ekin = 15.2642533521526 | erot = 19.4719026755312 | epot = -136.453193514327 | etot = -101.717037486643 +314000 ekin = 15.9088102113763 | erot = 18.1158097744565 | epot = -136.079284445116 | etot = -102.054664459283 +315000 ekin = 16.3317488039196 | erot = 17.8215548717385 | epot = -135.489614657583 | etot = -101.336310981925 +316000 ekin = 16.7127254665424 | erot = 17.0621123809074 | epot = -134.692922956559 | etot = -100.918085109109 +317000 ekin = 17.5082995775713 | erot = 15.454754479648 | epot = -133.709498409164 | etot = -100.746444351945 +318000 ekin = 17.2770894172302 | erot = 15.0009638702678 | epot = -132.809048322747 | etot = -100.530995035249 +319000 ekin = 17.3853813655136 | erot = 14.6635925801312 | epot = -131.945684244476 | etot = -99.8967102988308 +320000 ekin = 18.3081586199625 | erot = 13.8417925858814 | epot = -131.130097913125 | etot = -98.9801467072811 +321000 ekin = 18.7025012020988 | erot = 12.5254510027626 | epot = -130.554557102668 | etot = -99.3266048978071 +322000 ekin = 19.3729234492728 | erot = 14.6496801700427 | epot = -130.267637027781 | etot = -96.2450334084658 +323000 ekin = 19.305884647827 | erot = 15.108631117722 | epot = -130.280223563659 | etot = -95.86570779811 +324000 ekin = 20.1791746601352 | erot = 12.9595357297034 | epot = -130.560819572515 | etot = -97.4221091826763 +325000 ekin = 19.9229721579764 | erot = 12.6937530782134 | epot = -130.854796864401 | etot = -98.2380716282109 +326000 ekin = 20.1494557071319 | erot = 11.2055252329235 | epot = -131.031149467831 | etot = -99.6761685277753 +327000 ekin = 20.1584272008461 | erot = 12.8758025350741 | epot = -131.233681045978 | etot = -98.1994513100582 +328000 ekin = 20.2643855639433 | erot = 14.5928040377303 | epot = -131.292981088156 | etot = -96.435791486482 +329000 ekin = 20.3915092050716 | erot = 13.323391436832 | epot = -131.131824450461 | etot = -97.416923808557 +330000 ekin = 20.2912600284135 | erot = 12.8991717498625 | epot = -130.672767581113 | etot = -97.4823358028366 +331000 ekin = 18.9233901861363 | erot = 12.4977211780143 | epot = -129.925928506111 | etot = -98.5048171419608 +332000 ekin = 17.7836902793254 | erot = 14.8657125217102 | epot = -129.218240818358 | etot = -96.5688380173225 +333000 ekin = 17.2104765267529 | erot = 13.4490686449807 | epot = -128.531401145493 | etot = -97.8718559737597 +334000 ekin = 16.2590845220449 | erot = 13.9850453847657 | epot = -128.188656013223 | etot = -97.9445261064122 +335000 ekin = 15.9740258843418 | erot = 15.2587829777059 | epot = -128.194625469078 | etot = -96.9618166070303 +336000 ekin = 16.0871088550339 | erot = 15.9231026554215 | epot = -128.442662404935 | etot = -96.4324508944797 +337000 ekin = 15.4081060894536 | erot = 18.6510765846712 | epot = -129.029581276312 | etot = -94.9703986021868 +338000 ekin = 14.9084404652835 | erot = 18.5521822060606 | epot = -129.67002053088 | etot = -96.209397859536 +339000 ekin = 14.2887751325506 | erot = 18.3637986948568 | epot = -130.377076219122 | etot = -97.7245023917149 +340000 ekin = 14.8657804006019 | erot = 17.7641504172419 | epot = -131.02063068338 | etot = -98.3906998655363 +341000 ekin = 14.8960466933512 | erot = 17.2892865665249 | epot = -131.496204140598 | etot = -99.3108708807218 +342000 ekin = 15.0156852076313 | erot = 16.8226002620008 | epot = -131.849716442671 | etot = -100.011430973038 +343000 ekin = 14.829880784036 | erot = 16.2291852975375 | epot = -132.272502245046 | etot = -101.213436163473 +344000 ekin = 15.461309073626 | erot = 16.6968933814696 | epot = -132.490462225244 | etot = -100.332259770148 +345000 ekin = 16.4175355377691 | erot = 16.5679997852715 | epot = -132.518100798509 | etot = -99.5325654754687 +346000 ekin = 16.7873544963258 | erot = 13.9089222946379 | epot = -132.494362386097 | etot = -101.798085595133 +347000 ekin = 17.5341944625862 | erot = 14.8988271783669 | epot = -132.643299258145 | etot = -100.210277617192 +348000 ekin = 17.7040765279244 | erot = 16.3501560162002 | epot = -132.679901962864 | etot = -98.6256694187397 +349000 ekin = 18.6732345768778 | erot = 16.6988217905427 | epot = -132.625569643541 | etot = -97.2535132761207 +350000 ekin = 18.4130575315697 | erot = 17.096873206343 | epot = -132.463584372258 | etot = -96.9536536343456 +351000 ekin = 18.4327090823276 | erot = 15.202701456387 | epot = -132.460712631495 | etot = -98.8253020927801 +352000 ekin = 18.5786729672979 | erot = 13.1442948374853 | epot = -132.422025658642 | etot = -100.699057853859 +353000 ekin = 18.3167584321581 | erot = 13.5377327815225 | epot = -132.307592865039 | etot = -100.453101651358 +354000 ekin = 18.1047840391406 | erot = 13.5953436553486 | epot = -132.195846272543 | etot = -100.495718578054 +355000 ekin = 18.1986897792976 | erot = 13.5583564256669 | epot = -132.091108805341 | etot = -100.334062600376 +356000 ekin = 18.3907444230833 | erot = 13.2933159759753 | epot = -132.00073429578 | etot = -100.316673896722 +357000 ekin = 18.228074400546 | erot = 14.265637563401 | epot = -131.856932329748 | etot = -99.3632203658011 +358000 ekin = 18.905942614608 | erot = 16.1142874028293 | epot = -131.849628069353 | etot = -96.8293980519153 +359000 ekin = 18.8676526001794 | erot = 16.6138177795695 | epot = -131.891754625532 | etot = -96.4102842457828 +360000 ekin = 18.7099054939284 | erot = 15.3718802743092 | epot = -131.997021147589 | etot = -97.9152353793512 +361000 ekin = 18.4905666675549 | erot = 17.3995560989326 | epot = -132.031349470221 | etot = -96.1412267037338 +362000 ekin = 18.1855970132715 | erot = 17.942912738158 | epot = -132.011645615621 | etot = -95.8831358641914 +363000 ekin = 18.2338378875984 | erot = 17.7801397977108 | epot = -131.858096991963 | etot = -95.8441193066534 +364000 ekin = 17.7535711043704 | erot = 18.8250835249016 | epot = -131.66069608376 | etot = -95.0820414544875 +365000 ekin = 17.3695156905276 | erot = 17.9883441026839 | epot = -131.364026405965 | etot = -96.006166612754 +366000 ekin = 16.9850573956501 | erot = 16.6067085347191 | epot = -130.892399012665 | etot = -97.3006330822961 +367000 ekin = 15.997392244026 | erot = 14.7885107777799 | epot = -130.541890303735 | etot = -99.7559872819289 +368000 ekin = 15.8563119798033 | erot = 15.0425885910495 | epot = -130.433580819971 | etot = -99.5346802491183 +369000 ekin = 15.3277171500825 | erot = 12.7447003449411 | epot = -130.381445733827 | etot = -102.309028238804 +370000 ekin = 14.7095470896123 | erot = 13.0656296157977 | epot = -130.483012980666 | etot = -102.707836275256 +371000 ekin = 14.0759895035629 | erot = 14.1359591379551 | epot = -130.384112296464 | etot = -102.172163654946 +372000 ekin = 14.0274743219116 | erot = 11.5530950019089 | epot = -130.161328386178 | etot = -104.580759062357 +373000 ekin = 13.2735786074107 | erot = 11.7624698283845 | epot = -129.929770447592 | etot = -104.893722011797 +374000 ekin = 12.5703680081111 | erot = 14.4470952413483 | epot = -129.713420572473 | etot = -102.695957323014 +375000 ekin = 12.5023514450046 | erot = 15.8497938518021 | epot = -129.637706135675 | etot = -101.285560838869 +376000 ekin = 12.0221432627941 | erot = 17.5431672416675 | epot = -129.715548310157 | etot = -100.150237805695 +377000 ekin = 11.7237507704746 | erot = 18.4106449767234 | epot = -129.779086106179 | etot = -99.6446903589815 +378000 ekin = 11.0789972070929 | erot = 17.5195452694909 | epot = -129.895108316626 | etot = -101.296565840043 +379000 ekin = 10.791187345069 | erot = 17.2671980167644 | epot = -129.974216175833 | etot = -101.915830814 +380000 ekin = 10.3303845891398 | erot = 19.7350662610716 | epot = -129.985033641003 | etot = -99.9195827907913 +381000 ekin = 10.6501452347105 | erot = 17.9096333905339 | epot = -130.048148553028 | etot = -101.488369927783 +382000 ekin = 10.8437625928638 | erot = 19.6245357971332 | epot = -130.162960896156 | etot = -99.6946625061586 +383000 ekin = 11.3542531169641 | erot = 19.2079982598655 | epot = -130.251228617436 | etot = -99.6889772406066 +384000 ekin = 11.0272904963054 | erot = 18.6311518814503 | epot = -129.943258464192 | etot = -100.284816086437 +385000 ekin = 11.4771222018941 | erot = 17.1360629774048 | epot = -129.430781333483 | etot = -100.817596154184 +386000 ekin = 12.4376078364946 | erot = 14.6619087078055 | epot = -130.047233050888 | etot = -102.947716506588 +387000 ekin = 12.8153361806634 | erot = 15.3926488614594 | epot = -130.959137626804 | etot = -102.751152584681 +388000 ekin = 13.1378115586545 | erot = 15.8470409404985 | epot = -131.544384429979 | etot = -102.559531930826 +389000 ekin = 13.1350510873651 | erot = 15.808281971926 | epot = -132.065057931578 | etot = -103.121724872287 +390000 ekin = 13.3617719743925 | erot = 16.6918377695317 | epot = -132.580573672771 | etot = -102.526963928847 +391000 ekin = 13.5851369990731 | erot = 15.4004538175445 | epot = -133.044781890658 | etot = -104.059191074041 +392000 ekin = 13.4438982626802 | erot = 14.1857107746609 | epot = -133.309825877743 | etot = -105.680216840402 +393000 ekin = 14.3296801723329 | erot = 13.6901426487985 | epot = -133.547799958499 | etot = -105.527977137368 +394000 ekin = 14.2177717751005 | erot = 12.0786990382449 | epot = -133.641139399124 | etot = -107.344668585779 +395000 ekin = 14.0616425604673 | erot = 12.7471805398942 | epot = -133.908782967968 | etot = -107.099959867607 +396000 ekin = 14.1032172942454 | erot = 14.0283872031366 | epot = -134.074906003737 | etot = -105.943301506355 +397000 ekin = 13.8378437478735 | erot = 14.2359696883988 | epot = -134.163422059715 | etot = -106.089608623443 +398000 ekin = 13.5940545581343 | erot = 14.6507863495143 | epot = -134.074310654568 | etot = -105.82946974692 +399000 ekin = 13.3759242523696 | erot = 13.1356112226362 | epot = -133.887986258004 | etot = -107.376450782998 +400000 ekin = 13.2095793005716 | erot = 12.5790429567952 | epot = -133.576623692892 | etot = -107.788001435525 +401000 ekin = 13.0396921424937 | erot = 12.2222140410468 | epot = -133.239411997493 | etot = -107.977505813952 +402000 ekin = 12.9124676200662 | erot = 12.802771887062 | epot = -132.749760635641 | etot = -107.034521128513 +403000 ekin = 13.6179554188645 | erot = 13.0476775850248 | epot = -132.374859479026 | etot = -105.709226475137 +404000 ekin = 13.9894231701241 | erot = 12.5074913311586 | epot = -132.071111245917 | etot = -105.574196744634 +405000 ekin = 14.5489181812674 | erot = 11.634731946324 | epot = -131.925777405071 | etot = -105.742127277479 +406000 ekin = 14.976727696514 | erot = 10.9961892206581 | epot = -131.890965998628 | etot = -105.918049081456 +407000 ekin = 14.7146600327761 | erot = 11.6658057798981 | epot = -131.87989514807 | etot = -105.499429335395 +408000 ekin = 15.9530558009153 | erot = 13.4701962947535 | epot = -131.991523588142 | etot = -102.568271492473 +409000 ekin = 15.8818880911976 | erot = 14.1597558336122 | epot = -131.939714559954 | etot = -101.898070635144 +410000 ekin = 15.81619586303 | erot = 14.0248035740244 | epot = -131.84757648489 | etot = -102.006577047836 +411000 ekin = 15.9025579383179 | erot = 13.3878786896913 | epot = -131.767259935917 | etot = -102.476823307908 +412000 ekin = 16.2083664349041 | erot = 12.276906139516 | epot = -131.672975695472 | etot = -103.187703121052 +413000 ekin = 17.4022750179687 | erot = 12.5891828631102 | epot = -131.587541886629 | etot = -101.59608400555 +414000 ekin = 17.6851004318575 | erot = 11.9592267254818 | epot = -131.583004895796 | etot = -101.938677738457 +415000 ekin = 17.5336471811434 | erot = 12.8184792185166 | epot = -131.704230153421 | etot = -101.352103753761 +416000 ekin = 17.9668105672965 | erot = 13.7108633385326 | epot = -132.037460565773 | etot = -100.359786659944 +417000 ekin = 17.8399648024649 | erot = 14.2203301850684 | epot = -132.426256244686 | etot = -100.365961257153 +418000 ekin = 17.4373266510266 | erot = 15.5396524051407 | epot = -132.754253958411 | etot = -99.7772749022435 +419000 ekin = 18.0205796450897 | erot = 15.3126889659148 | epot = -133.005735986312 | etot = -99.672467375307 +420000 ekin = 18.5794007469783 | erot = 13.0784072360516 | epot = -133.261233710656 | etot = -101.603425727626 +421000 ekin = 18.4757093355527 | erot = 14.9535208579566 | epot = -133.799291639828 | etot = -100.370061446318 +422000 ekin = 19.2487771494885 | erot = 16.268026050742 | epot = -134.536311090174 | etot = -99.0195078899435 +423000 ekin = 19.710846898957 | erot = 15.0015583081186 | epot = -135.119946009976 | etot = -100.4075408029 +424000 ekin = 20.1011764905376 | erot = 13.9954970565913 | epot = -135.493941644932 | etot = -101.397268097803 +425000 ekin = 20.4927709508711 | erot = 12.7359618472531 | epot = -135.644203458846 | etot = -102.415470660721 +426000 ekin = 20.2344431180808 | erot = 12.4974029807555 | epot = -135.682241584656 | etot = -102.95039548582 +427000 ekin = 20.20892349886 | erot = 12.4896758256051 | epot = -135.651436139498 | etot = -102.952836815033 +428000 ekin = 19.7621890963077 | erot = 12.1541092473208 | epot = -135.687038886783 | etot = -103.770740543154 +429000 ekin = 19.8396272648528 | erot = 13.6427748903784 | epot = -135.721716464191 | etot = -102.23931430896 +430000 ekin = 19.1242728130447 | erot = 13.3933193323844 | epot = -135.663972003042 | etot = -103.146379857613 +431000 ekin = 19.1762831784107 | erot = 12.6020570852289 | epot = -135.522194472845 | etot = -103.743854209205 +432000 ekin = 18.2266115891595 | erot = 12.6834992627955 | epot = -135.36090839296 | etot = -104.450797541005 +433000 ekin = 18.1788501350975 | erot = 12.6590600202183 | epot = -135.284447049825 | etot = -104.446536894509 +434000 ekin = 17.720384648689 | erot = 12.2966448579521 | epot = -135.171510962613 | etot = -105.154481455972 +435000 ekin = 17.5311827306758 | erot = 13.5626215409125 | epot = -135.015208240923 | etot = -103.921403969335 +436000 ekin = 16.4711775181156 | erot = 12.8102827557078 | epot = -134.842179935764 | etot = -105.560719661941 +437000 ekin = 15.4657901044588 | erot = 10.80418591292 | epot = -134.709837955315 | etot = -108.439861937937 +438000 ekin = 15.2386769334434 | erot = 12.0324207051325 | epot = -134.707049527887 | etot = -107.435951889311 +439000 ekin = 15.0935841802307 | erot = 13.0754089066331 | epot = -134.836060039942 | etot = -106.667066953078 +440000 ekin = 14.3360038839268 | erot = 14.291563980863 | epot = -134.988119560412 | etot = -106.360551695622 +441000 ekin = 14.2694626093034 | erot = 13.1679327831247 | epot = -135.087990978588 | etot = -107.65059558616 +442000 ekin = 13.9397245181093 | erot = 13.5878148151393 | epot = -135.27763911375 | etot = -107.750099780502 +443000 ekin = 13.6891873480654 | erot = 12.7391553909139 | epot = -135.564786299035 | etot = -109.136443560056 +444000 ekin = 13.3446443464529 | erot = 13.499236365613 | epot = -135.849809317035 | etot = -109.005928604969 +445000 ekin = 13.6875995140372 | erot = 13.2030900365622 | epot = -136.086843695633 | etot = -109.196154145034 +446000 ekin = 13.7510820507316 | erot = 13.7935955897445 | epot = -136.319424424693 | etot = -108.774746784217 +447000 ekin = 13.9536756645579 | erot = 12.6323777770505 | epot = -136.507693431303 | etot = -109.921639989694 +448000 ekin = 13.827548811272 | erot = 11.285056587657 | epot = -136.608608530592 | etot = -111.496003131663 +449000 ekin = 14.9136066480825 | erot = 12.7726370410636 | epot = -136.711695112838 | etot = -109.025451423692 +450000 ekin = 15.3130329071512 | erot = 12.937348088392 | epot = -136.734120986225 | etot = -108.483739990681 +451000 ekin = 15.301302701309 | erot = 14.8417359986012 | epot = -136.867644105403 | etot = -106.724605405493 +452000 ekin = 15.3991468229934 | erot = 16.1597910131671 | epot = -136.947934830867 | etot = -105.388996994706 +453000 ekin = 15.3544337424077 | erot = 14.4343236069841 | epot = -136.960688535188 | etot = -107.171931185796 +454000 ekin = 15.9488000063485 | erot = 12.9304684614664 | epot = -136.856618010944 | etot = -107.977349543129 +455000 ekin = 15.2922715833283 | erot = 14.486121405257 | epot = -136.770277576782 | etot = -106.991884588196 +456000 ekin = 16.1315234476418 | erot = 14.4187765377405 | epot = -136.76890079148 | etot = -106.218600806097 +457000 ekin = 15.9303613769982 | erot = 13.9233688633883 | epot = -136.927755091366 | etot = -107.07402485098 +458000 ekin = 16.7129528959658 | erot = 12.4702904353342 | epot = -137.053260145678 | etot = -107.870016814378 +459000 ekin = 17.1862391955335 | erot = 12.622579403626 | epot = -137.11674220014 | etot = -107.30792360098 +460000 ekin = 16.7474694887743 | erot = 11.4402733756922 | epot = -137.064789703783 | etot = -108.877046839317 +461000 ekin = 16.3707132234329 | erot = 11.9667807483365 | epot = -136.909114896434 | etot = -108.571620924665 +462000 ekin = 16.057050749257 | erot = 11.071055260652 | epot = -136.760977151544 | etot = -109.632871141635 +463000 ekin = 15.9960445636137 | erot = 10.2608114523641 | epot = -136.645584443945 | etot = -110.388728427967 +464000 ekin = 15.9839199462213 | erot = 10.8607695443336 | epot = -136.533700257303 | etot = -109.689010766748 +465000 ekin = 16.2497389586414 | erot = 10.5313175008318 | epot = -136.422141283632 | etot = -109.641084824158 +466000 ekin = 16.4518159227467 | erot = 8.66003642684213 | epot = -136.240386445842 | etot = -111.128534096253 +467000 ekin = 16.100799974088 | erot = 8.85502090217157 | epot = -135.945676273344 | etot = -110.989855397085 +468000 ekin = 15.1757358310978 | erot = 8.75786767066468 | epot = -135.561277287738 | etot = -111.627673785976 +469000 ekin = 15.3336805141778 | erot = 10.294151576367 | epot = -135.258770009998 | etot = -109.630937919453 +470000 ekin = 15.1416986121053 | erot = 8.28861239898659 | epot = -134.943369066082 | etot = -111.51305805499 +471000 ekin = 15.0808434941798 | erot = 9.35823693722223 | epot = -134.657084844574 | etot = -110.218004413172 +472000 ekin = 14.8199031521034 | erot = 9.75538519900261 | epot = -134.368392289563 | etot = -109.793103938457 +473000 ekin = 14.4399928658261 | erot = 11.1636383462408 | epot = -134.206329135161 | etot = -108.602697923094 +474000 ekin = 14.935676186505 | erot = 12.4931115595082 | epot = -134.145148601937 | etot = -106.716360855924 +475000 ekin = 14.6384685751387 | erot = 11.0850165170751 | epot = -134.221735909125 | etot = -108.498250816911 +476000 ekin = 13.9153709379498 | erot = 12.0827855450883 | epot = -134.469586713931 | etot = -108.471430230893 +477000 ekin = 14.6563896342164 | erot = 12.0460213856471 | epot = -134.829702895449 | etot = -108.127291875586 +478000 ekin = 14.3931715088047 | erot = 14.4906569380074 | epot = -135.139673364882 | etot = -106.25584491807 +479000 ekin = 13.8400742131686 | erot = 13.8710649509623 | epot = -135.382131827147 | etot = -107.670992663016 +480000 ekin = 14.0424905732934 | erot = 14.0689887089952 | epot = -135.588748807054 | etot = -107.477269524765 +481000 ekin = 13.6170227455239 | erot = 13.1439295606646 | epot = -135.69134424373 | etot = -108.930391937541 +482000 ekin = 13.8439473766551 | erot = 14.4045116666526 | epot = -135.770512223603 | etot = -107.522053180295 +483000 ekin = 13.5424118445011 | erot = 15.2738244947149 | epot = -135.761995151043 | etot = -106.945758811827 +484000 ekin = 14.1849101922232 | erot = 15.8666757145785 | epot = -135.575970226919 | etot = -105.524384320117 +485000 ekin = 14.195940956825 | erot = 15.6114816494057 | epot = -135.39877590756 | etot = -105.591353301329 +486000 ekin = 13.9111457593459 | erot = 14.7215876222303 | epot = -135.223040470219 | etot = -106.590307088643 +487000 ekin = 12.9992191510958 | erot = 16.0593366085531 | epot = -135.161251042679 | etot = -106.10269528303 +488000 ekin = 12.6168795173545 | erot = 15.220417466404 | epot = -135.112432961673 | etot = -107.275135977914 +489000 ekin = 13.201759570014 | erot = 15.5867132105965 | epot = -135.074404157315 | etot = -106.285931376705 +490000 ekin = 13.2265885469164 | erot = 13.3100611495396 | epot = -134.568930622594 | etot = -108.032280926138 +491000 ekin = 13.5709245520791 | erot = 11.2379321911317 | epot = -133.759906399328 | etot = -108.951049656117 +492000 ekin = 15.1091749804628 | erot = 11.7194529548775 | epot = -133.655474302235 | etot = -106.826846366895 +493000 ekin = 16.2076959760405 | erot = 12.441837078746 | epot = -134.249886628433 | etot = -105.600353573647 +494000 ekin = 16.6484098740154 | erot = 10.9573285365692 | epot = -134.403715395303 | etot = -106.797976984718 +495000 ekin = 16.5025641778354 | erot = 10.3597875757963 | epot = -134.308352870214 | etot = -107.446001116582 +496000 ekin = 16.9766321377782 | erot = 9.35188747914268 | epot = -134.281373463348 | etot = -107.952853846427 +497000 ekin = 16.078651039206 | erot = 10.3949908356289 | epot = -134.223609434181 | etot = -107.749967559347 +498000 ekin = 15.6772701233096 | erot = 11.8315398449411 | epot = -134.244125085288 | etot = -106.735315117037 +499000 ekin = 15.7882815478804 | erot = 13.6372268111213 | epot = -134.289867732572 | etot = -104.86435937357 +500000 ekin = 15.6419277561492 | erot = 13.3617656571946 | epot = -134.377671866557 | etot = -105.373978453214 +501000 ekin = 15.4257894818581 | erot = 15.21161110053 | epot = -134.484904618377 | etot = -103.847504035988 +502000 ekin = 15.3486659157681 | erot = 15.4855204602635 | epot = -134.581746159061 | etot = -103.747559783029 +503000 ekin = 16.0150000243146 | erot = 15.3699470263174 | epot = -134.643201434117 | etot = -103.258254383485 +504000 ekin = 16.1490322325749 | erot = 15.6846837800625 | epot = -134.388203436914 | etot = -102.554487424276 +505000 ekin = 16.7723260928518 | erot = 14.0444994484244 | epot = -133.964626020725 | etot = -103.147800479449 +506000 ekin = 16.4475237902167 | erot = 13.5971228003138 | epot = -133.629606075219 | etot = -103.584959484689 +507000 ekin = 16.5024238998181 | erot = 12.429540490011 | epot = -133.299502045104 | etot = -104.367537655275 +508000 ekin = 16.3169089606643 | erot = 13.3198009459649 | epot = -133.005026942353 | etot = -103.368317035724 +509000 ekin = 16.6164955497601 | erot = 14.4826644625662 | epot = -132.746126116551 | etot = -101.646966104225 +510000 ekin = 16.1209406991229 | erot = 13.7477413055598 | epot = -132.592852521091 | etot = -102.724170516408 +511000 ekin = 15.6091977614599 | erot = 13.8436628675437 | epot = -132.380877927575 | etot = -102.928017298572 +512000 ekin = 15.6596479673297 | erot = 12.9299515573588 | epot = -132.048855483892 | etot = -103.459255959204 +513000 ekin = 15.6707994531395 | erot = 13.5959910505632 | epot = -131.731147580255 | etot = -102.464357076552 +514000 ekin = 15.6264137878191 | erot = 14.3727983536369 | epot = -131.520236647057 | etot = -101.521024505601 +515000 ekin = 14.4146997050622 | erot = 15.0596594316434 | epot = -131.342225044141 | etot = -101.867865907436 +516000 ekin = 14.9555651275164 | erot = 16.623536869884 | epot = -130.964505322647 | etot = -99.3854033252465 +517000 ekin = 14.8906196334375 | erot = 15.5851664164921 | epot = -130.510208206423 | etot = -100.034422156494 +518000 ekin = 14.3416366159403 | erot = 15.5365067560293 | epot = -130.130994049642 | etot = -100.252850677672 +519000 ekin = 13.7572803913558 | erot = 13.6198602780253 | epot = -129.803290384483 | etot = -102.426149715102 +520000 ekin = 13.5689181041519 | erot = 13.681926699745 | epot = -129.450948259648 | etot = -102.200103455751 +521000 ekin = 13.4082068826809 | erot = 14.1274743169116 | epot = -129.208824571097 | etot = -101.673143371504 +522000 ekin = 14.0315761677748 | erot = 14.1153864915646 | epot = -129.153644705208 | etot = -101.006682045869 +523000 ekin = 14.166597113974 | erot = 12.7207551535532 | epot = -129.405656319294 | etot = -102.518304051766 +524000 ekin = 14.8887229346385 | erot = 13.3588377354723 | epot = -129.865664477682 | etot = -101.618103807571 +525000 ekin = 14.688902281872 | erot = 14.9972172935593 | epot = -130.367047855264 | etot = -100.680928279832 +526000 ekin = 14.8363870564648 | erot = 15.4274874416849 | epot = -130.737233349362 | etot = -100.473358851212 +527000 ekin = 15.2869545670686 | erot = 16.1904831046063 | epot = -131.085990612593 | etot = -99.6085529409177 +528000 ekin = 15.2918013581306 | erot = 16.5067056449313 | epot = -131.451788517536 | etot = -99.6532815144741 +529000 ekin = 14.8678046515922 | erot = 17.291651478174 | epot = -131.723891935077 | etot = -99.5644358053108 +530000 ekin = 15.2573279172882 | erot = 20.5735211144431 | epot = -131.892883532099 | etot = -96.0620345003679 +531000 ekin = 15.6180440994647 | erot = 20.3297963054759 | epot = -132.105039828192 | etot = -96.157199423251 +532000 ekin = 15.7576388597626 | erot = 19.385030015024 | epot = -132.470818857238 | etot = -97.3281499824516 +533000 ekin = 15.8706341627548 | erot = 18.6066906708007 | epot = -132.905264850299 | etot = -98.4279400167437 +534000 ekin = 15.3696535565231 | erot = 20.3101666824023 | epot = -133.506233176794 | etot = -97.8264129378684 +535000 ekin = 15.2002473385359 | erot = 20.7831933548962 | epot = -134.11565174357 | etot = -98.1322110501384 +536000 ekin = 15.1615571330119 | erot = 20.1952257505014 | epot = -134.713251892966 | etot = -99.3564690094531 +537000 ekin = 14.9999277554404 | erot = 20.8390703164538 | epot = -135.462424885782 | etot = -99.6234268138877 +538000 ekin = 15.2115436578884 | erot = 22.3424857038856 | epot = -136.279383530687 | etot = -98.7253541689125 +539000 ekin = 15.386866594686 | erot = 22.69624463026 | epot = -136.979522583157 | etot = -98.8964113582114 +540000 ekin = 14.9545130224662 | erot = 22.6718649747582 | epot = -136.975604226613 | etot = -99.3492262293885 +541000 ekin = 14.7052299608299 | erot = 20.8759766501206 | epot = -136.170699327884 | etot = -100.589492716934 +542000 ekin = 15.4627037134851 | erot = 18.9043634730505 | epot = -136.392086463158 | etot = -102.025019276622 +543000 ekin = 15.7339524861005 | erot = 18.278149011262 | epot = -137.617204947251 | etot = -103.605103449888 +544000 ekin = 16.4706711523584 | erot = 16.4296713716256 | epot = -138.254480342312 | etot = -105.354137818328 +545000 ekin = 16.5610113459295 | erot = 17.2785208493854 | epot = -138.339071018101 | etot = -104.499538822786 +546000 ekin = 16.5789197609368 | erot = 15.1504740634871 | epot = -138.313871915051 | etot = -106.584478090627 +547000 ekin = 16.7878570141239 | erot = 14.7267570932877 | epot = -138.142446983588 | etot = -106.627832876176 +548000 ekin = 16.6455858796663 | erot = 16.6956992651407 | epot = -137.853579013093 | etot = -104.512293868286 +549000 ekin = 16.4197155196691 | erot = 16.1951837028797 | epot = -137.47646138011 | etot = -104.861562157561 +550000 ekin = 16.0121780135926 | erot = 16.5563179618333 | epot = -137.001885168841 | etot = -104.433389193415 +551000 ekin = 15.7084668677551 | erot = 16.9496657427157 | epot = -136.432267850723 | etot = -103.774135240252 +552000 ekin = 15.8326822462472 | erot = 17.1645099805633 | epot = -135.769947950372 | etot = -102.772755723561 +553000 ekin = 15.5762449855294 | erot = 14.9351507169072 | epot = -134.949512056203 | etot = -104.438116353766 +554000 ekin = 15.2061720137279 | erot = 14.6141329679615 | epot = -134.235489211813 | etot = -104.415184230123 +555000 ekin = 14.8324273580499 | erot = 14.4249898884469 | epot = -133.547214238345 | etot = -104.289796991849 +556000 ekin = 14.5316030200092 | erot = 14.6505308104098 | epot = -132.899169936009 | etot = -103.71703610559 +557000 ekin = 14.0459856506802 | erot = 14.0161608645567 | epot = -132.386383041322 | etot = -104.324236526085 +558000 ekin = 13.7020140248454 | erot = 14.782028582676 | epot = -131.910334835384 | etot = -103.426292227863 +559000 ekin = 13.7432172213168 | erot = 14.5379288254006 | epot = -131.411435046497 | etot = -103.130288999779 +560000 ekin = 13.5764218212111 | erot = 13.2381632256738 | epot = -130.994489577413 | etot = -104.179904530529 +561000 ekin = 13.6694726081568 | erot = 12.6384801319582 | epot = -130.581065186663 | etot = -104.273112446548 +562000 ekin = 13.0725079305121 | erot = 14.7244789763498 | epot = -130.498504712296 | etot = -102.701517805434 +563000 ekin = 13.4441169709271 | erot = 14.3755753345078 | epot = -130.583300492981 | etot = -102.763608187546 +564000 ekin = 14.3355089861334 | erot = 13.3790453196086 | epot = -130.804412145375 | etot = -103.089857839633 +565000 ekin = 14.6463307763696 | erot = 13.5486951094224 | epot = -131.204065969761 | etot = -103.009040083968 +566000 ekin = 14.3164808224567 | erot = 13.1814841428168 | epot = -131.597877349356 | etot = -104.099912384082 +567000 ekin = 14.5801374605908 | erot = 12.6017253683148 | epot = -131.986438794862 | etot = -104.804575965956 +568000 ekin = 14.4596416689885 | erot = 13.0421302262916 | epot = -132.231847146029 | etot = -104.730075250749 +569000 ekin = 14.393036553157 | erot = 12.5269341604941 | epot = -132.421675425711 | etot = -105.50170471206 +570000 ekin = 13.7030235038524 | erot = 12.2078817020517 | epot = -132.56865427436 | etot = -106.657749068456 +571000 ekin = 14.1650035664346 | erot = 12.2664973696732 | epot = -132.662283950982 | etot = -106.230783014874 +572000 ekin = 13.80817038309 | erot = 15.4383237311916 | epot = -132.642462945806 | etot = -103.395968831524 +573000 ekin = 13.7312113229557 | erot = 13.7697915123458 | epot = -132.501933226632 | etot = -105.00093039133 +574000 ekin = 13.2327575645112 | erot = 13.9844401957313 | epot = -132.336703603402 | etot = -105.11950584316 +575000 ekin = 13.8802071791623 | erot = 12.7631149758893 | epot = -132.105424543308 | etot = -105.462102388256 +576000 ekin = 14.2841183967677 | erot = 12.8966359591139 | epot = -131.811456667571 | etot = -104.63070231169 +577000 ekin = 13.955392583855 | erot = 11.5459823908892 | epot = -131.541549476664 | etot = -106.04017450192 +578000 ekin = 12.9003719500766 | erot = 11.5907900539213 | epot = -131.283674188775 | etot = -106.792512184777 +579000 ekin = 12.5310866104434 | erot = 11.5216820056368 | epot = -130.98539489617 | etot = -106.932626280089 +580000 ekin = 11.8973995685346 | erot = 11.6553088676291 | epot = -130.646310809283 | etot = -107.093602373119 +581000 ekin = 11.7065186885648 | erot = 11.869388389168 | epot = -130.358427822785 | etot = -106.782520745052 +582000 ekin = 11.0914180718352 | erot = 11.3567488184505 | epot = -130.22758086689 | etot = -107.779413976605 +583000 ekin = 10.2506360999176 | erot = 11.7568857204028 | epot = -130.336040517298 | etot = -108.328518696977 +584000 ekin = 10.1601197978661 | erot = 10.9760836192065 | epot = -130.620163191849 | etot = -109.483959774776 +585000 ekin = 10.4034716853605 | erot = 12.1580330986388 | epot = -131.093630730313 | etot = -108.532125946314 +586000 ekin = 10.3456966546715 | erot = 10.9642773747521 | epot = -131.662529259606 | etot = -110.352555230183 +587000 ekin = 10.1101055033411 | erot = 12.2604221492255 | epot = -132.202061141041 | etot = -109.831533488475 +588000 ekin = 10.8550854785802 | erot = 12.1180835063843 | epot = -132.721338026939 | etot = -109.748169041974 +589000 ekin = 10.4838288102523 | erot = 12.4652186764336 | epot = -133.094533075413 | etot = -110.145485588727 +590000 ekin = 10.2708605727086 | erot = 12.0832199140329 | epot = -133.373241152813 | etot = -111.019160666072 +591000 ekin = 10.5461874611445 | erot = 13.1100448360533 | epot = -133.560319943383 | etot = -109.904087646185 +592000 ekin = 10.3683190472224 | erot = 13.8143658675337 | epot = -133.721970598625 | etot = -109.539285683869 +593000 ekin = 10.3963603270053 | erot = 14.0225276294655 | epot = -133.713364164402 | etot = -109.294476207931 +594000 ekin = 10.3885184551674 | erot = 11.8366624994157 | epot = -133.432214935383 | etot = -111.207033980799 +595000 ekin = 10.8901100347939 | erot = 12.7293674296796 | epot = -133.490144522074 | etot = -109.870667057601 +596000 ekin = 11.2395722555263 | erot = 13.2248327342833 | epot = -133.796673156416 | etot = -109.332268166606 +597000 ekin = 11.0753436447356 | erot = 13.2536125837525 | epot = -133.948486901648 | etot = -109.619530673159 +598000 ekin = 11.3295624496026 | erot = 14.4195031759415 | epot = -133.954880324906 | etot = -108.205814699362 +599000 ekin = 11.331046112778 | erot = 15.4881855975619 | epot = -134.083362573079 | etot = -107.264130862739 +600000 ekin = 11.787907714726 | erot = 16.2359247840996 | epot = -134.420698276021 | etot = -106.396865777195 +601000 ekin = 11.0674547947287 | erot = 17.1991417694205 | epot = -134.739702452331 | etot = -106.473105888182 +602000 ekin = 11.0658520666972 | erot = 17.8370750074243 | epot = -135.079186592698 | etot = -106.176259518577 +603000 ekin = 11.123025232225 | erot = 16.6582984609292 | epot = -135.353147132872 | etot = -107.571823439718 +604000 ekin = 11.0624256310746 | erot = 17.669693596944 | epot = -135.471225799491 | etot = -106.739106571472 +605000 ekin = 11.3655531984221 | erot = 16.8851075345015 | epot = -135.342771432833 | etot = -107.092110699909 +606000 ekin = 11.790361471117 | erot = 14.5486847318163 | epot = -134.887938817663 | etot = -108.54889261473 +607000 ekin = 11.9947476941859 | erot = 14.6413174773056 | epot = -134.171826699456 | etot = -107.535761527964 +608000 ekin = 12.6872570248572 | erot = 13.7892560118068 | epot = -133.234735764685 | etot = -106.758222728021 +609000 ekin = 12.2978389537806 | erot = 12.6216102709477 | epot = -132.338952096986 | etot = -107.419502872258 +610000 ekin = 12.9319596688048 | erot = 12.8528160105898 | epot = -131.595816421921 | etot = -105.811040742526 +611000 ekin = 13.403950451031 | erot = 14.5703491939065 | epot = -131.024347032422 | etot = -103.050047387485 +612000 ekin = 13.921720677335 | erot = 14.5312432623672 | epot = -130.66128472498 | etot = -102.208320785278 +613000 ekin = 14.8335676341184 | erot = 12.1892650746368 | epot = -130.57911763963 | etot = -103.556284930875 +614000 ekin = 15.6973748522454 | erot = 10.612671055615 | epot = -130.733946081241 | etot = -104.423900173381 +615000 ekin = 16.5193269330944 | erot = 10.4111060862413 | epot = -131.257652843502 | etot = -104.327219824166 +616000 ekin = 17.4182254801146 | erot = 10.6241298247176 | epot = -131.879015462748 | etot = -103.836660157916 +617000 ekin = 18.8060108860562 | erot = 10.6269464192339 | epot = -132.516170710368 | etot = -103.083213405078 +618000 ekin = 19.7521663009964 | erot = 11.7065011338251 | epot = -133.037629576903 | etot = -101.578962142082 +619000 ekin = 20.7319417879726 | erot = 10.5260631750347 | epot = -133.415676264291 | etot = -102.157671301284 +620000 ekin = 20.806112241773 | erot = 11.2973621819735 | epot = -133.777756947299 | etot = -101.674282523553 +621000 ekin = 21.5639010876462 | erot = 11.8815197873692 | epot = -134.077776891501 | etot = -100.632356016486 +622000 ekin = 21.3689926748465 | erot = 10.4000956440602 | epot = -134.021288449876 | etot = -102.25220013097 +623000 ekin = 21.6413407887715 | erot = 10.2158203320462 | epot = -133.796628671815 | etot = -101.939467550998 +624000 ekin = 21.8076351837845 | erot = 10.1265152484649 | epot = -133.459085422801 | etot = -101.524934990551 +625000 ekin = 21.5096831710928 | erot = 9.17825774554449 | epot = -133.038125310673 | etot = -102.350184394036 +626000 ekin = 21.0176216446481 | erot = 8.97744992051248 | epot = -132.607623817873 | etot = -102.612552252713 +627000 ekin = 20.8788365359662 | erot = 9.87058291961609 | epot = -132.164577569461 | etot = -101.415158113879 +628000 ekin = 20.2034168939666 | erot = 10.4444442872214 | epot = -131.678338536356 | etot = -101.030477355168 +629000 ekin = 19.3064563629411 | erot = 10.2499650498306 | epot = -131.144652768321 | etot = -101.58823135555 +630000 ekin = 19.0283822665889 | erot = 11.4607176277001 | epot = -130.715631612411 | etot = -100.226531718122 +631000 ekin = 18.853928236171 | erot = 11.6825333882764 | epot = -130.198991821501 | etot = -99.6625301970532 +632000 ekin = 18.7638574657448 | erot = 11.7839211128261 | epot = -129.872523807162 | etot = -99.3247452285915 +633000 ekin = 19.1642923397429 | erot = 11.9682159332104 | epot = -129.641992518844 | etot = -98.5094842458908 +634000 ekin = 19.011902271626 | erot = 11.9959688493353 | epot = -129.402075848754 | etot = -98.3942047277926 +635000 ekin = 18.4542360070819 | erot = 10.3492575604963 | epot = -129.096467560285 | etot = -100.292973992707 +636000 ekin = 17.4532790638245 | erot = 11.0635840815128 | epot = -128.911926960293 | etot = -100.395063814956 +637000 ekin = 17.3697707632952 | erot = 11.8426124617262 | epot = -128.885602395439 | etot = -99.6732191704177 +638000 ekin = 17.8124685503002 | erot = 15.0406823494439 | epot = -128.862699862875 | etot = -96.0095489631308 +639000 ekin = 16.8245330169191 | erot = 15.3819182323387 | epot = -128.707243154464 | etot = -96.5007919052067 +640000 ekin = 17.1487785956868 | erot = 16.1921496722363 | epot = -128.479723988268 | etot = -95.1387957203447 +641000 ekin = 17.632304741787 | erot = 14.5156274009652 | epot = -128.247653925063 | etot = -96.0997217823104 +642000 ekin = 17.6377005136293 | erot = 14.8918647023334 | epot = -127.7222158562 | etot = -95.1926506402372 +643000 ekin = 17.5995374741385 | erot = 13.0483903667298 | epot = -127.475347763399 | etot = -96.8274199225309 +644000 ekin = 17.2764214454808 | erot = 13.4322078016665 | epot = -127.50241310641 | etot = -96.7937838592628 +645000 ekin = 17.6329098614701 | erot = 14.8201317624595 | epot = -127.370024239851 | etot = -94.9169826159211 +646000 ekin = 17.3427098437108 | erot = 13.7780394339763 | epot = -127.073196149197 | etot = -95.9524468715101 +647000 ekin = 17.3595786850669 | erot = 13.9873874432287 | epot = -126.772558544259 | etot = -95.4255924159632 +648000 ekin = 17.0611431890051 | erot = 13.0626442863658 | epot = -126.584048857572 | etot = -96.4602613822013 +649000 ekin = 16.7266328806953 | erot = 11.9283675008885 | epot = -126.556686003538 | etot = -97.9016856219541 +650000 ekin = 16.6456727674167 | erot = 12.2570663207293 | epot = -126.548172209526 | etot = -97.6454331213801 +651000 ekin = 16.9002856731565 | erot = 13.3933098195866 | epot = -126.720400236418 | etot = -96.4268047436752 +652000 ekin = 16.7932763933177 | erot = 14.7033800305508 | epot = -127.049483045287 | etot = -95.5528266214182 +653000 ekin = 17.7647934818536 | erot = 13.8375007670746 | epot = -127.392270209636 | etot = -95.789975960708 +654000 ekin = 17.209316171397 | erot = 14.2007953575714 | epot = -127.56913405221 | etot = -96.159022523242 +655000 ekin = 17.6084053546657 | erot = 13.9941896781433 | epot = -127.645735987679 | etot = -96.0431409548704 +656000 ekin = 17.2654955511365 | erot = 14.2668455216441 | epot = -127.748066013247 | etot = -96.2157249404664 +657000 ekin = 16.5710486898344 | erot = 14.8882862137457 | epot = -127.842117997841 | etot = -96.3827830942608 +658000 ekin = 16.5743027081066 | erot = 15.6308833553704 | epot = -127.848455858139 | etot = -95.6432697946622 +659000 ekin = 15.8266958160284 | erot = 16.4254782065586 | epot = -127.71822851761 | etot = -95.4660544950226 +660000 ekin = 15.3112771903098 | erot = 15.6235881574271 | epot = -127.557942038109 | etot = -96.6230766903721 +661000 ekin = 15.8077883257459 | erot = 15.6666313122459 | epot = -127.508168696619 | etot = -96.0337490586269 +662000 ekin = 15.3802586792991 | erot = 15.337973703448 | epot = -127.419047017781 | etot = -96.700814635034 +663000 ekin = 14.8214266320984 | erot = 14.2399068140589 | epot = -127.519931099912 | etot = -98.4585976537543 +664000 ekin = 14.9926156053738 | erot = 13.1516722159445 | epot = -127.751223811833 | etot = -99.6069359905142 +665000 ekin = 14.5355886254308 | erot = 14.4330045828586 | epot = -127.860821729608 | etot = -98.8922285213183 +666000 ekin = 13.993202155639 | erot = 15.5478123878428 | epot = -127.957098605449 | etot = -98.4160840619675 +667000 ekin = 13.8245326045681 | erot = 15.3532694542223 | epot = -128.10704925619 | etot = -98.9292471973995 +668000 ekin = 14.0604782799456 | erot = 14.4332737800123 | epot = -128.176648458561 | etot = -99.6828963986028 +669000 ekin = 13.7787536594503 | erot = 13.9395856557243 | epot = -128.348271613639 | etot = -100.629932298465 +670000 ekin = 14.2424674257766 | erot = 14.5981257177606 | epot = -128.431794917609 | etot = -99.5912017740719 +671000 ekin = 14.387062989952 | erot = 15.5143125489868 | epot = -128.778242221573 | etot = -98.876866682634 +672000 ekin = 15.2473568542792 | erot = 15.2152626056923 | epot = -129.394110943278 | etot = -98.931491483307 +673000 ekin = 15.5056041088206 | erot = 17.2342681078165 | epot = -130.048159647237 | etot = -97.3082874305997 +674000 ekin = 16.3082128970751 | erot = 16.8038738415255 | epot = -130.669452416793 | etot = -97.5573656781928 +675000 ekin = 17.3496022950423 | erot = 14.099213708718 | epot = -131.146386881476 | etot = -99.6975708777154 +676000 ekin = 17.4855817054841 | erot = 13.6259419730735 | epot = -131.573074528302 | etot = -100.461550849744 +677000 ekin = 17.9773747000129 | erot = 13.2884946897501 | epot = -131.905198606277 | etot = -100.639329216514 +678000 ekin = 18.756104779453 | erot = 11.5097220147452 | epot = -132.009951932527 | etot = -101.744125138329 +679000 ekin = 19.6534720398864 | erot = 12.5636470497439 | epot = -131.955300256185 | etot = -99.738181166555 +680000 ekin = 20.1148588822356 | erot = 11.9869019758845 | epot = -131.765794686934 | etot = -99.6640338288138 +681000 ekin = 20.6125173098223 | erot = 11.3275556925411 | epot = -131.422403214398 | etot = -99.4823302120342 +682000 ekin = 20.1612020041995 | erot = 10.25296966302 | epot = -130.85139674089 | etot = -100.437225073671 +683000 ekin = 20.4206920530109 | erot = 11.0282007623623 | epot = -130.068105322083 | etot = -98.6192125067094 +684000 ekin = 20.05862830642 | erot = 10.6196531732859 | epot = -129.017037414534 | etot = -98.3387559348276 +685000 ekin = 20.0501427662243 | erot = 9.32187952123111 | epot = -127.900190622709 | etot = -98.5281683352532 +686000 ekin = 19.6532740905757 | erot = 8.65222158893636 | epot = -126.80071547898 | etot = -98.4952197994682 +687000 ekin = 19.6071118679399 | erot = 6.25822222115198 | epot = -125.750923597613 | etot = -99.8855895085213 +688000 ekin = 18.6107517889504 | erot = 6.89943216928201 | epot = -124.767749264565 | etot = -99.2575653063329 +689000 ekin = 17.786165697441 | erot = 7.34415317404528 | epot = -123.934925934202 | etot = -98.804607062716 +690000 ekin = 17.2137917120142 | erot = 6.85316361120009 | epot = -123.304074630627 | etot = -99.2371193074124 +691000 ekin = 17.009061300303 | erot = 8.04723455588605 | epot = -122.926862515605 | etot = -97.8705666594159 +692000 ekin = 16.8427529291393 | erot = 9.64210590522718 | epot = -122.715486115409 | etot = -96.2306272810422 +693000 ekin = 16.6030310253516 | erot = 10.4924589289819 | epot = -122.768020487027 | etot = -95.6725305326935 +694000 ekin = 16.3048528654834 | erot = 12.4471190740222 | epot = -123.022286253553 | etot = -94.270314314047 +695000 ekin = 15.339802993942 | erot = 12.8071087066075 | epot = -123.319286176581 | etot = -95.1723744760314 +696000 ekin = 14.9987332166208 | erot = 15.2635629143938 | epot = -123.644497776405 | etot = -93.3822016453903 +697000 ekin = 14.940762697799 | erot = 14.9244275674713 | epot = -123.960109795361 | etot = -94.0949195300911 +698000 ekin = 14.0997549981025 | erot = 15.7381881754958 | epot = -124.107312815591 | etot = -94.2693696419927 +699000 ekin = 13.7943337632395 | erot = 16.0170549498387 | epot = -123.991134657769 | etot = -94.1797459446904 +700000 ekin = 12.8063636607364 | erot = 12.680481544518 | epot = -123.85162587337 | etot = -98.3647806681157 +701000 ekin = 12.8612106473772 | erot = 12.9911896973119 | epot = -123.747249168771 | etot = -97.8948488240819 +702000 ekin = 12.5373972410767 | erot = 12.6276758774894 | epot = -123.640580341737 | etot = -98.4755072231712 +703000 ekin = 12.6072489563843 | erot = 12.5468539742673 | epot = -123.699321244085 | etot = -98.545218313433 +704000 ekin = 12.6734208156719 | erot = 12.5270514569359 | epot = -123.756584691502 | etot = -98.5561124188939 +705000 ekin = 12.8445978291383 | erot = 12.750222980517 | epot = -123.976213049728 | etot = -98.3813922400731 +706000 ekin = 12.8449829535686 | erot = 13.5171315458091 | epot = -124.316370759914 | etot = -97.9542562605358 +707000 ekin = 12.8620546770194 | erot = 15.0519067703314 | epot = -124.917435471422 | etot = -97.0034740240716 +708000 ekin = 12.9796643069234 | erot = 14.8620447269899 | epot = -125.502317311951 | etot = -97.6606082780378 +709000 ekin = 13.4425028573336 | erot = 15.9332647617992 | epot = -126.272781545451 | etot = -96.8970139263186 +710000 ekin = 13.1547552000127 | erot = 17.8834151113392 | epot = -127.033117464091 | etot = -95.9949471527395 +711000 ekin = 13.4874377372487 | erot = 16.0607910461807 | epot = -127.504754023023 | etot = -97.9565252395938 +712000 ekin = 13.7924126544431 | erot = 15.2920613726707 | epot = -127.815103299365 | etot = -98.7306292722512 +713000 ekin = 13.9907440471021 | erot = 15.8322143325442 | epot = -128.080408121937 | etot = -98.2574497422907 +714000 ekin = 14.6731230864015 | erot = 14.6744003398262 | epot = -128.139315876289 | etot = -98.7917924500613 +715000 ekin = 14.9866978807952 | erot = 14.2251786521101 | epot = -127.99112794836 | etot = -98.7792514154548 +716000 ekin = 15.3347364297118 | erot = 15.1475300811861 | epot = -127.845332694351 | etot = -97.3630661834535 +717000 ekin = 15.7619963336696 | erot = 14.1476757849327 | epot = -127.888362278856 | etot = -97.9786901602535 +718000 ekin = 16.0048893455512 | erot = 15.6262184360819 | epot = -128.122619123465 | etot = -96.4915113418323 +719000 ekin = 16.6349193746809 | erot = 15.1484323248786 | epot = -128.272096588204 | etot = -96.4887448886448 +720000 ekin = 16.0143934659125 | erot = 14.5414311757607 | epot = -128.480047240563 | etot = -97.9242225988903 +721000 ekin = 15.8386507266873 | erot = 14.9433149722159 | epot = -128.906317156562 | etot = -98.1243514576583 +722000 ekin = 15.7282032498829 | erot = 15.9023039697213 | epot = -129.341717518457 | etot = -97.7112102988526 +723000 ekin = 15.731880435534 | erot = 17.749192011007 | epot = -129.777579686607 | etot = -96.2965072400656 +724000 ekin = 15.427042918024 | erot = 16.4686399920709 | epot = -130.116589837276 | etot = -98.2209069271809 +725000 ekin = 15.5672329831503 | erot = 16.0722969231333 | epot = -130.474940539864 | etot = -98.8354106335801 +726000 ekin = 16.1328135687716 | erot = 15.7741216094127 | epot = -130.724853139716 | etot = -98.8179179615313 +727000 ekin = 15.6837398672645 | erot = 16.6270161118848 | epot = -130.86237501229 | etot = -98.5516190331405 +728000 ekin = 14.6858065335577 | erot = 17.7598917766687 | epot = -130.772258770392 | etot = -98.3265604601657 +729000 ekin = 14.9842824776698 | erot = 17.3304276406768 | epot = -130.51834477387 | etot = -98.2036346555234 +730000 ekin = 14.9986618380551 | erot = 16.977161143267 | epot = -130.349888473804 | etot = -98.3740654924819 +731000 ekin = 15.072419946482 | erot = 15.5025002987448 | epot = -130.313937515373 | etot = -99.7390172701463 +732000 ekin = 15.0409370451248 | erot = 16.2573442357521 | epot = -130.274919889256 | etot = -98.9766386083787 +733000 ekin = 15.6185311878005 | erot = 15.0146206472834 | epot = -130.180741386029 | etot = -99.5475895509451 +734000 ekin = 15.7749636780031 | erot = 16.2756923502233 | epot = -130.196950898771 | etot = -98.1462948705443 +735000 ekin = 16.044115826757 | erot = 18.3259275272639 | epot = -130.085814501036 | etot = -95.7157711470153 +736000 ekin = 16.2339951070393 | erot = 16.3221994127835 | epot = -130.005795136695 | etot = -97.4496006168719 +737000 ekin = 16.4642106151448 | erot = 15.5915334244816 | epot = -129.968543990814 | etot = -97.9127999511879 +738000 ekin = 17.7474567806986 | erot = 13.3846078157141 | epot = -130.065858513805 | etot = -98.9337939173927 +739000 ekin = 18.2743829557154 | erot = 12.4537693748626 | epot = -130.333016566357 | etot = -99.6048642357788 +740000 ekin = 19.5421159739048 | erot = 13.9198719736109 | epot = -130.741176612734 | etot = -97.279188665218 +741000 ekin = 20.0405631999331 | erot = 13.8151974831221 | epot = -131.114870812315 | etot = -97.2591101292603 +742000 ekin = 20.1818484809558 | erot = 13.397127844109 | epot = -131.504055759369 | etot = -97.9250794343039 +743000 ekin = 20.0007073391441 | erot = 12.6273491140328 | epot = -132.076033929977 | etot = -99.4479774768002 +744000 ekin = 20.6160415767284 | erot = 13.5049314394245 | epot = -132.559227691432 | etot = -98.4382546752792 +745000 ekin = 20.944556948979 | erot = 13.0220816885235 | epot = -132.956762159222 | etot = -98.9901235217199 +746000 ekin = 21.6545317174542 | erot = 13.685648829312 | epot = -133.287520475787 | etot = -97.9473399290209 +747000 ekin = 21.8754679889551 | erot = 13.1649764213831 | epot = -133.499334676271 | etot = -98.4588902659332 +748000 ekin = 20.9798296230572 | erot = 14.3677983877726 | epot = -133.697635079704 | etot = -98.3500070688744 +749000 ekin = 21.2941195504557 | erot = 12.2988241905264 | epot = -133.964567395955 | etot = -100.371623654973 +750000 ekin = 20.8791041785629 | erot = 12.653626434287 | epot = -134.294471152444 | etot = -100.761740539594 +751000 ekin = 21.0339776589627 | erot = 12.9333552750725 | epot = -134.603899040048 | etot = -100.636566106013 +752000 ekin = 21.0774807924274 | erot = 12.7418232022087 | epot = -134.857220864973 | etot = -101.037916870337 +753000 ekin = 21.1546021542847 | erot = 11.3522599642878 | epot = -135.227146596956 | etot = -102.720284478383 +754000 ekin = 20.5989298905737 | erot = 11.1611855235251 | epot = -135.609613516534 | etot = -103.849498102435 +755000 ekin = 20.3529899217498 | erot = 10.721023454402 | epot = -135.85498251637 | etot = -104.780969140219 +756000 ekin = 19.9366508667302 | erot = 11.8706717129902 | epot = -135.957321057682 | etot = -104.149998477962 +757000 ekin = 19.4492537888836 | erot = 13.3040371984666 | epot = -136.055534015096 | etot = -103.302243027746 +758000 ekin = 18.870441602617 | erot = 13.940907005559 | epot = -135.932113520107 | etot = -103.120764911931 +759000 ekin = 18.4381079682431 | erot = 17.3593158119301 | epot = -135.430914119115 | etot = -99.6334903389415 +760000 ekin = 18.6535478425871 | erot = 16.3778024131385 | epot = -134.384013538437 | etot = -99.3526632827115 +761000 ekin = 18.0084310402216 | erot = 15.1920476092574 | epot = -132.912547865729 | etot = -99.7120692162498 +762000 ekin = 16.6250024488483 | erot = 14.6931539795508 | epot = -131.231500252283 | etot = -99.9133438238835 +763000 ekin = 15.9176228846105 | erot = 14.1239676637626 | epot = -129.548148653073 | etot = -99.5065581046994 +764000 ekin = 14.6501966418504 | erot = 13.2622214975588 | epot = -127.8921214723 | etot = -99.9797033328911 +765000 ekin = 13.9564269642774 | erot = 13.0613675990511 | epot = -126.543459959695 | etot = -99.525665396366 +766000 ekin = 13.6966651105155 | erot = 13.7626226983998 | epot = -125.41601449072 | etot = -97.9567266818045 +767000 ekin = 13.0978987393861 | erot = 12.1472706916983 | epot = -124.506389593956 | etot = -99.2612201628716 +768000 ekin = 12.4142543061902 | erot = 13.4245758119772 | epot = -123.786612364054 | etot = -97.9477822458871 +769000 ekin = 12.289582250433 | erot = 14.4568180345425 | epot = -123.42169845901 | etot = -96.6752981740347 +770000 ekin = 11.9859942037679 | erot = 14.6546247707137 | epot = -123.397779734471 | etot = -96.7571607599892 +771000 ekin = 11.8475710151106 | erot = 14.8012891749296 | epot = -123.869190330419 | etot = -97.220330140379 +772000 ekin = 11.7359793659099 | erot = 16.5883752490396 | epot = -124.768006930615 | etot = -96.4436523156657 +773000 ekin = 12.0733307671956 | erot = 16.5674235924411 | epot = -125.8522838928 | etot = -97.2115295331635 +774000 ekin = 12.5912612730351 | erot = 17.7892613421319 | epot = -127.008516926733 | etot = -96.6279943115656 +775000 ekin = 12.7512581989845 | erot = 19.0144480580651 | epot = -128.283580553391 | etot = -96.5178742963414 +776000 ekin = 13.4059786045676 | erot = 18.2473301169866 | epot = -129.393853982732 | etot = -97.7405452611776 +777000 ekin = 13.5315026296802 | erot = 18.1698856467946 | epot = -130.174580869581 | etot = -98.4731925931059 +778000 ekin = 13.6435316916632 | erot = 18.7285223705771 | epot = -130.610133816236 | etot = -98.2380797539954 +779000 ekin = 14.1728401216417 | erot = 19.3726258416256 | epot = -130.752679341931 | etot = -97.2072133786632 +780000 ekin = 14.3824254384742 | erot = 20.2805423869659 | epot = -130.435745396869 | etot = -95.7727775714289 +781000 ekin = 14.0634521502132 | erot = 20.3041404137273 | epot = -129.692899713134 | etot = -95.3253071491932 +782000 ekin = 13.8997273963854 | erot = 19.7159523322204 | epot = -128.633785263159 | etot = -95.0181055345536 +783000 ekin = 14.5805702964738 | erot = 20.1367377346838 | epot = -127.487731977038 | etot = -92.7704239458805 +784000 ekin = 14.7295631629307 | erot = 18.7608866458735 | epot = -126.409989889347 | etot = -92.9195400805428 +785000 ekin = 14.5790289372303 | erot = 17.4212018507806 | epot = -125.571701429834 | etot = -93.5714706418234 +786000 ekin = 14.2141516435897 | erot = 14.6518199402866 | epot = -124.99579338584 | etot = -96.1298218019636 +787000 ekin = 14.7660420282759 | erot = 14.3914140729782 | epot = -123.862400112953 | etot = -94.704944011699 +788000 ekin = 15.7494797111644 | erot = 12.6417731115525 | epot = -123.487492512329 | etot = -95.0962396896122 +789000 ekin = 16.4321389308584 | erot = 13.473476852771 | epot = -125.223738036691 | etot = -95.3181222530615 +790000 ekin = 17.3944355914136 | erot = 14.2126538098132 | epot = -127.385989262941 | etot = -95.7788998617147 +791000 ekin = 17.542338647832 | erot = 14.3976563853015 | epot = -128.733371193597 | etot = -96.7933761604638 +792000 ekin = 17.6101111277555 | erot = 14.9499923510334 | epot = -129.847480085414 | etot = -97.287376606625 +793000 ekin = 17.2581577551513 | erot = 14.1974755752264 | epot = -130.580364142478 | etot = -99.1247308121006 +794000 ekin = 16.7526133614699 | erot = 13.8636403294348 | epot = -130.973813390232 | etot = -100.357559699328 +795000 ekin = 16.152604382294 | erot = 12.334243547554 | epot = -131.129532088002 | etot = -102.642684158154 +796000 ekin = 15.6349941418492 | erot = 12.4142765623166 | epot = -131.056983721197 | etot = -103.007713017031 +797000 ekin = 14.5293002263362 | erot = 11.759988164135 | epot = -130.813311575391 | etot = -104.524023184919 +798000 ekin = 14.1135420442321 | erot = 10.8474101898055 | epot = -130.507414821542 | etot = -105.546462587504 +799000 ekin = 13.7157706752659 | erot = 9.15130327128856 | epot = -130.090152366231 | etot = -107.223078419677 +800000 ekin = 13.466337314599 | erot = 9.16452060462954 | epot = -129.481458557592 | etot = -106.850600638364 +801000 ekin = 12.8490622653902 | erot = 8.41321946082014 | epot = -128.96939259777 | etot = -107.70711087156 +802000 ekin = 13.7835122772835 | erot = 8.99586275439796 | epot = -128.432235679839 | etot = -105.652860648157 +803000 ekin = 14.0432574044119 | erot = 8.39637796858142 | epot = -128.177607032156 | etot = -105.737971659163 +804000 ekin = 13.8804500627769 | erot = 9.39056778995296 | epot = -128.315756136538 | etot = -105.044738283808 +805000 ekin = 15.0895769357648 | erot = 12.097064628012 | epot = -128.936249613784 | etot = -101.749608050007 +806000 ekin = 16.1350689976413 | erot = 13.8359534948363 | epot = -129.911548037637 | etot = -99.9405255451598 +807000 ekin = 16.6487380381467 | erot = 14.4054222723811 | epot = -131.140263119421 | etot = -100.086102808893 +808000 ekin = 16.8039057643138 | erot = 15.758311021031 | epot = -132.506156082331 | etot = -99.9439392969863 +809000 ekin = 17.2617813404718 | erot = 16.0034253999197 | epot = -133.900332428715 | etot = -100.635125688324 +810000 ekin = 17.4397194922013 | erot = 17.7015647323618 | epot = -135.106809970596 | etot = -99.9655257460327 +811000 ekin = 18.5552016569806 | erot = 15.5843807328861 | epot = -135.96875770198 | etot = -101.829175312113 +812000 ekin = 18.452942576441 | erot = 15.477064826739 | epot = -136.446107523642 | etot = -102.516100120462 +813000 ekin = 18.0113066408674 | erot = 16.4026644740323 | epot = -136.670265971773 | etot = -102.256294856873 +814000 ekin = 17.7868542427568 | erot = 17.3205338046621 | epot = -136.743768644101 | etot = -101.636380596682 +815000 ekin = 17.7754863920035 | erot = 18.7339508013952 | epot = -136.659989345585 | etot = -100.150552152186 +816000 ekin = 17.5065493572092 | erot = 17.1968985200238 | epot = -136.400538862054 | etot = -101.697090984821 +817000 ekin = 17.2588765439722 | erot = 15.6021104078125 | epot = -136.167389858462 | etot = -103.306402906677 +818000 ekin = 16.876373306759 | erot = 15.0018605000463 | epot = -135.870042114207 | etot = -103.991808307402 +819000 ekin = 16.1216438713348 | erot = 11.849282533174 | epot = -135.48669525519 | etot = -107.515768850682 +820000 ekin = 16.0944828339213 | erot = 11.8427524808205 | epot = -135.233140928133 | etot = -107.295905613391 +821000 ekin = 15.2472975456955 | erot = 12.9378009309886 | epot = -134.9979253824 | etot = -106.812826905715 +822000 ekin = 15.0752482356614 | erot = 12.7408900780694 | epot = -134.73675818524 | etot = -106.920619871509 +823000 ekin = 14.3163077300462 | erot = 14.6185288827014 | epot = -134.536623471219 | etot = -105.601786858471 +824000 ekin = 13.8825887049532 | erot = 12.1669825326315 | epot = -134.375629636678 | etot = -108.326058399093 +825000 ekin = 13.4148282268949 | erot = 12.0634646733754 | epot = -134.280881024751 | etot = -108.802588124481 +826000 ekin = 13.0078373334353 | erot = 11.1634559575192 | epot = -134.41845725157 | etot = -110.247163960615 +827000 ekin = 12.8902878621291 | erot = 12.4990264061792 | epot = -134.596703509122 | etot = -109.207389240814 +828000 ekin = 11.5646757522929 | erot = 11.7439684813367 | epot = -134.731964075119 | etot = -111.42331984149 +829000 ekin = 11.4309614137037 | erot = 13.7952087113858 | epot = -134.695440471703 | etot = -109.469270346614 +830000 ekin = 11.2235876454851 | erot = 14.6428741287968 | epot = -134.725488974224 | etot = -108.859027199942 +831000 ekin = 11.3182098379071 | erot = 14.8589328583958 | epot = -134.746515470085 | etot = -108.569372773782 +832000 ekin = 11.0441964839711 | erot = 14.7856408247966 | epot = -134.69527750462 | etot = -108.865440195853 +833000 ekin = 10.682877295527 | erot = 15.2548604731414 | epot = -134.718548488044 | etot = -108.780810719376 +834000 ekin = 10.7039002106542 | erot = 14.579139201353 | epot = -134.735534464464 | etot = -109.452495052457 +835000 ekin = 10.754888995261 | erot = 14.0543937892664 | epot = -134.87402565228 | etot = -110.064742867752 +836000 ekin = 10.1202700043138 | erot = 15.3187790957702 | epot = -134.966464909492 | etot = -109.527415809408 +837000 ekin = 9.36234114773746 | erot = 14.4708358739391 | epot = -135.110181941762 | etot = -111.277004920085 +838000 ekin = 8.87163067670835 | erot = 13.3319755420188 | epot = -135.14565322912 | etot = -112.942047010393 +839000 ekin = 8.26265877207255 | erot = 10.7014626128465 | epot = -134.963344229617 | etot = -115.999222844698 +840000 ekin = 8.65274084856224 | erot = 11.6602884297826 | epot = -134.667798245535 | etot = -114.35476896719 +841000 ekin = 9.09288775627553 | erot = 13.2429300960466 | epot = -134.331535715412 | etot = -111.99571786309 +842000 ekin = 8.73215975376481 | erot = 12.5284564004336 | epot = -133.950833272912 | etot = -112.690217118713 +843000 ekin = 8.65124461219831 | erot = 12.9503805345727 | epot = -133.483565630294 | etot = -111.881940483523 +844000 ekin = 8.92016599758121 | erot = 14.1441235679163 | epot = -133.090855503351 | etot = -110.026565937854 +845000 ekin = 9.24238498531286 | erot = 14.160904310189 | epot = -132.693134649357 | etot = -109.289845353855 +846000 ekin = 9.47094397282618 | erot = 13.9264005793038 | epot = -132.141006784401 | etot = -108.743662232271 +847000 ekin = 9.22691639989 | erot = 13.232116465856 | epot = -131.514293754285 | etot = -109.055260888539 +848000 ekin = 9.81639190741643 | erot = 13.4624778225235 | epot = -131.049818949204 | etot = -107.770949219264 +849000 ekin = 9.87499092114145 | erot = 13.4822095987195 | epot = -130.870134339441 | etot = -107.51293381958 +850000 ekin = 9.83564446645358 | erot = 12.6007895189713 | epot = -131.029439664217 | etot = -108.593005678792 +851000 ekin = 10.5153977481081 | erot = 13.1044039605866 | epot = -131.446208931684 | etot = -107.826407222989 +852000 ekin = 10.5652395268177 | erot = 13.6468476218826 | epot = -132.131050112736 | etot = -107.918962964036 +853000 ekin = 11.262037481661 | erot = 14.446483379253 | epot = -132.979088951229 | etot = -107.270568090315 +854000 ekin = 11.4569649466538 | erot = 17.1991085713483 | epot = -134.009370355524 | etot = -105.353296837522 +855000 ekin = 11.445488750865 | erot = 16.5529047086022 | epot = -134.943555963858 | etot = -106.945162504391 +856000 ekin = 11.2646195062545 | erot = 17.558083039108 | epot = -135.668419945928 | etot = -106.845717400566 +857000 ekin = 11.2354695936597 | erot = 16.7487718857675 | epot = -136.143808419399 | etot = -108.159566939972 +858000 ekin = 10.5439313741143 | erot = 18.2042876178967 | epot = -136.307794363773 | etot = -107.559575371762 +859000 ekin = 10.7672246081709 | erot = 17.9429149428159 | epot = -136.236481879082 | etot = -107.526342328095 +860000 ekin = 11.0765038715224 | erot = 15.1462206889691 | epot = -136.047337276816 | etot = -109.824612716324 +861000 ekin = 11.4922571976088 | erot = 14.5695602895126 | epot = -135.790868771919 | etot = -109.729051284798 +862000 ekin = 12.1881568645894 | erot = 15.0206074004975 | epot = -135.424809146931 | etot = -108.216044881844 +863000 ekin = 12.3866842688664 | erot = 13.1123151530289 | epot = -135.015770553593 | etot = -109.516771131698 +864000 ekin = 12.8632139181769 | erot = 13.7451008182927 | epot = -134.614814546035 | etot = -108.006499809565 +865000 ekin = 12.9638528536504 | erot = 13.6732291585873 | epot = -134.295821517661 | etot = -107.658739505423 +866000 ekin = 12.5285835028733 | erot = 14.008283117103 | epot = -133.888276396547 | etot = -107.351409776571 +867000 ekin = 12.8000471911401 | erot = 14.4698446946666 | epot = -133.467248927542 | etot = -106.197357041736 +868000 ekin = 13.1554690969182 | erot = 13.964610280343 | epot = -133.175453685062 | etot = -106.0553743078 +869000 ekin = 13.7120033028546 | erot = 11.8020589066468 | epot = -132.989469614359 | etot = -107.475407404858 +870000 ekin = 13.9391425121738 | erot = 13.0192309663512 | epot = -133.0787492608 | etot = -106.120375782275 +871000 ekin = 13.3534556427411 | erot = 13.3944244233334 | epot = -133.277418395417 | etot = -106.529538329343 +872000 ekin = 13.7050089765843 | erot = 11.495485697045 | epot = -133.445985589622 | etot = -108.245490915993 +873000 ekin = 13.8738540716938 | erot = 12.2832282136725 | epot = -133.643235472027 | etot = -107.486153186661 +874000 ekin = 13.8212081970824 | erot = 12.1151874051868 | epot = -133.808063577332 | etot = -107.871667975063 +875000 ekin = 14.0946798797608 | erot = 11.7035888290353 | epot = -133.895351646674 | etot = -108.097082937878 +876000 ekin = 14.1819210407418 | erot = 10.0686648643882 | epot = -134.058953727432 | etot = -109.808367822302 +877000 ekin = 13.5901545093495 | erot = 10.9480086211963 | epot = -134.241074066514 | etot = -109.702910935968 +878000 ekin = 13.4971281598819 | erot = 11.1672820818965 | epot = -134.290468904476 | etot = -109.626058662697 +879000 ekin = 13.3086598631466 | erot = 12.7622181194315 | epot = -134.337336158552 | etot = -108.266458175974 +880000 ekin = 12.7541898443434 | erot = 13.6844425966541 | epot = -134.456318873947 | etot = -108.017686432949 +881000 ekin = 12.704424051613 | erot = 12.7860717477841 | epot = -134.506208701955 | etot = -109.015712902558 +882000 ekin = 12.38175129326 | erot = 12.5269482810238 | epot = -134.475617168012 | etot = -109.566917593728 +883000 ekin = 12.8005161905499 | erot = 13.7653440439173 | epot = -134.385992892951 | etot = -107.820132658484 +884000 ekin = 12.3652892075703 | erot = 15.5648473454406 | epot = -134.222776727309 | etot = -106.292640174298 +885000 ekin = 12.0619930057671 | erot = 14.1939231875669 | epot = -134.080051417373 | etot = -107.824135224039 +886000 ekin = 12.2054674734484 | erot = 14.8698901321818 | epot = -133.957603716119 | etot = -106.882246110488 +887000 ekin = 12.1829993268256 | erot = 15.6890235183903 | epot = -133.904222766011 | etot = -106.032199920795 +888000 ekin = 11.8698368140704 | erot = 15.4726957926098 | epot = -134.032299812731 | etot = -106.689767206051 +889000 ekin = 11.8558062660389 | erot = 16.6333316988663 | epot = -134.313150343233 | etot = -105.824012378328 +890000 ekin = 11.7074193256418 | erot = 16.4561079507288 | epot = -134.686433124892 | etot = -106.522905848521 +891000 ekin = 11.8227765090214 | erot = 18.718819634335 | epot = -135.196066326519 | etot = -104.654470183162 +892000 ekin = 11.8650323220337 | erot = 19.9226451035174 | epot = -135.556241115282 | etot = -103.76856368973 +893000 ekin = 12.0470317758748 | erot = 19.3855445494598 | epot = -135.891211989264 | etot = -104.458635663929 +894000 ekin = 12.1250598934591 | erot = 19.2499377433869 | epot = -136.174199472749 | etot = -104.799201835903 +895000 ekin = 11.9703268745587 | erot = 18.9604233891347 | epot = -136.240824123016 | etot = -105.310073859322 +896000 ekin = 10.8580427095038 | erot = 16.9854081129452 | epot = -136.159057957534 | etot = -108.315607135085 +897000 ekin = 10.7026227472956 | erot = 17.4906089849623 | epot = -135.932613786588 | etot = -107.73938205433 +898000 ekin = 10.7568818714307 | erot = 19.3984017753267 | epot = -135.457667467377 | etot = -105.30238382062 +899000 ekin = 11.1540453865913 | erot = 20.6151680986397 | epot = -135.047602655699 | etot = -103.278389170468 +900000 ekin = 11.2175608638145 | erot = 19.8715641919662 | epot = -134.736413488125 | etot = -103.647288432344 +901000 ekin = 11.5101373877627 | erot = 17.8933441490503 | epot = -134.479708180581 | etot = -105.076226643768 +902000 ekin = 11.4087293028101 | erot = 20.4577282287692 | epot = -134.293838000833 | etot = -102.427380469254 +903000 ekin = 11.4178722691804 | erot = 17.4756725453983 | epot = -134.016292968863 | etot = -105.122748154284 +904000 ekin = 11.4124991341652 | erot = 16.9249725788514 | epot = -133.687544123328 | etot = -105.350072410311 +905000 ekin = 11.9954511177595 | erot = 14.3970744281279 | epot = -133.425037879226 | etot = -107.032512333339 +906000 ekin = 12.0771681940923 | erot = 14.9878917468925 | epot = -133.185172444762 | etot = -106.120112503778 +907000 ekin = 12.764164755251 | erot = 16.127921504246 | epot = -132.903026797284 | etot = -104.010940537786 +908000 ekin = 13.2416154546869 | erot = 14.0281141132319 | epot = -132.582508485649 | etot = -105.31277891773 +909000 ekin = 12.771252526275 | erot = 13.0977024687493 | epot = -132.229917788064 | etot = -106.36096279304 +910000 ekin = 12.9561361597062 | erot = 13.2736243804977 | epot = -131.821724501839 | etot = -105.591963961635 +911000 ekin = 12.9068816048144 | erot = 13.6485321023552 | epot = -131.407608343572 | etot = -104.852194636402 +912000 ekin = 13.2772456269506 | erot = 14.5242824475044 | epot = -130.977971232473 | etot = -103.176443158018 +913000 ekin = 13.1306998666374 | erot = 14.7149120267765 | epot = -130.52100490856 | etot = -102.675393015147 +914000 ekin = 12.8093566473286 | erot = 13.8806688643145 | epot = -130.224086240756 | etot = -103.534060729113 +915000 ekin = 12.8745710469366 | erot = 12.6676371277359 | epot = -130.008628800888 | etot = -104.466420626215 +916000 ekin = 13.223678815262 | erot = 13.4318130589697 | epot = -129.849039579721 | etot = -103.19354770549 +917000 ekin = 13.3230372229 | erot = 14.0310965196101 | epot = -129.790699621134 | etot = -102.436565878624 +918000 ekin = 12.4265792123797 | erot = 15.6148707504268 | epot = -129.8169124534 | etot = -101.775462490593 +919000 ekin = 12.220974434008 | erot = 14.1518762580801 | epot = -130.092421038386 | etot = -103.719570346298 +920000 ekin = 11.8569854116187 | erot = 12.9944440715349 | epot = -130.372816939904 | etot = -105.52138745675 +921000 ekin = 11.9745758153479 | erot = 13.7045518397409 | epot = -130.579378399795 | etot = -104.900250744706 +922000 ekin = 11.468261093001 | erot = 13.2111290377418 | epot = -130.67355905795 | etot = -105.994168927208 +923000 ekin = 11.2696141785986 | erot = 14.8033836218883 | epot = -130.604779557645 | etot = -104.531781757158 +924000 ekin = 10.9244534653336 | erot = 13.7528204728959 | epot = -130.350543738113 | etot = -105.673269799883 +925000 ekin = 10.748471352004 | erot = 14.9078929219465 | epot = -130.176002568529 | etot = -104.519638294578 +926000 ekin = 11.3564418867195 | erot = 13.6652442920639 | epot = -130.027164773435 | etot = -105.005478594652 +927000 ekin = 10.4765814318482 | erot = 13.503963295669 | epot = -130.028984607566 | etot = -106.048439880048 +928000 ekin = 10.3151612142982 | erot = 13.4727210163475 | epot = -130.188689943777 | etot = -106.400807713131 +929000 ekin = 10.151015523495 | erot = 13.3951209233371 | epot = -130.553489617275 | etot = -107.007353170443 +930000 ekin = 10.6440405527458 | erot = 13.9301361945634 | epot = -131.189687645539 | etot = -106.61551089823 +931000 ekin = 10.595775497238 | erot = 14.6636196854686 | epot = -132.016296679709 | etot = -106.756901497003 +932000 ekin = 10.5626271885369 | erot = 15.4572471481413 | epot = -133.026095879091 | etot = -107.006221542412 +933000 ekin = 10.6490766959895 | erot = 15.3038627591627 | epot = -134.057954665411 | etot = -108.105015210259 +934000 ekin = 11.1937467149855 | erot = 14.5937452805419 | epot = -134.893443999866 | etot = -109.105952004339 +935000 ekin = 11.3488940339692 | erot = 15.4807492324312 | epot = -135.595176425098 | etot = -108.765533158698 +936000 ekin = 11.3744288823135 | erot = 17.1112970346653 | epot = -135.937168990954 | etot = -107.451443073975 +937000 ekin = 11.1657976751234 | erot = 15.7606154645341 | epot = -135.860030492702 | etot = -108.933617353045 +938000 ekin = 11.1829378761665 | erot = 14.4189121235504 | epot = -135.351180399316 | etot = -109.749330399599 +939000 ekin = 10.5851827305985 | erot = 14.3272900546407 | epot = -134.523380642394 | etot = -109.610907857155 +940000 ekin = 10.4903114388466 | erot = 13.3425812668397 | epot = -133.366179589938 | etot = -109.533286884252 +941000 ekin = 9.52063942115619 | erot = 13.5352915653376 | epot = -132.123237965418 | etot = -109.067306978924 +942000 ekin = 8.74706267981836 | erot = 12.4110030144493 | epot = -130.908618290138 | etot = -109.75055259587 +943000 ekin = 8.9549636255604 | erot = 12.473092229632 | epot = -130.058250494687 | etot = -108.630194639494 +944000 ekin = 8.98821699338599 | erot = 12.3873422546726 | epot = -129.470595306546 | etot = -108.095036058487 +945000 ekin = 9.09403438906677 | erot = 13.3614165234565 | epot = -129.289328427114 | etot = -106.833877514591 +946000 ekin = 9.95513668013973 | erot = 13.1181423396425 | epot = -129.364277357447 | etot = -106.290998337665 +947000 ekin = 10.4725815693779 | erot = 14.4861547677326 | epot = -129.471170334547 | etot = -104.512433997437 +948000 ekin = 10.5412885878304 | erot = 13.3820116775197 | epot = -129.651745198669 | etot = -105.728444933319 +949000 ekin = 11.3390682449021 | erot = 12.8346039395199 | epot = -129.853068461769 | etot = -105.679396277347 +950000 ekin = 11.8794959542905 | erot = 13.7224705305763 | epot = -130.324131082403 | etot = -104.722164597536 +951000 ekin = 12.5217035454997 | erot = 13.7824684702848 | epot = -130.875487062828 | etot = -104.571315047044 +952000 ekin = 12.9654307635086 | erot = 16.0387315207576 | epot = -131.40058602524 | etot = -102.396423740973 +953000 ekin = 13.6692114039146 | erot = 16.0850126958549 | epot = -132.148229978679 | etot = -102.39400587891 +954000 ekin = 14.8931307274368 | erot = 15.0103797716773 | epot = -132.83987069331 | etot = -102.936360194196 +955000 ekin = 15.9734871407686 | erot = 17.0379601351532 | epot = -133.552722143682 | etot = -100.541274867761 +956000 ekin = 17.025406676142 | erot = 17.0899757623241 | epot = -134.234131690523 | etot = -100.118749252057 +957000 ekin = 17.540142645343 | erot = 19.3177114307724 | epot = -134.708519326177 | etot = -97.8506652500616 +958000 ekin = 18.4016736399259 | erot = 18.4240376247552 | epot = -134.751779209151 | etot = -97.9260679444695 +959000 ekin = 18.5940884762891 | erot = 18.347307346037 | epot = -134.358100904725 | etot = -97.4167050823986 +960000 ekin = 17.3247294602177 | erot = 17.9629603679272 | epot = -133.460927708724 | etot = -98.1732378805788 +961000 ekin = 17.2306824725633 | erot = 16.7825045081642 | epot = -132.047541059604 | etot = -98.034354078877 +962000 ekin = 16.2087363183156 | erot = 16.0768499749745 | epot = -130.288840410701 | etot = -98.0032541174114 +963000 ekin = 15.5499262105869 | erot = 14.3007373099541 | epot = -128.435374572404 | etot = -98.5847110518625 +964000 ekin = 14.3795154917121 | erot = 12.9245269567082 | epot = -126.598763146099 | etot = -99.2947206976787 +965000 ekin = 13.9616806865964 | erot = 12.1486231334406 | epot = -124.963453525024 | etot = -98.8531497049867 +966000 ekin = 13.0155517382896 | erot = 12.0708514834773 | epot = -123.798553047858 | etot = -98.7121498260912 +967000 ekin = 12.3914707709181 | erot = 12.6226506849405 | epot = -122.905482106119 | etot = -97.8913606502604 +968000 ekin = 11.8072823696662 | erot = 13.4385266736669 | epot = -122.270775658815 | etot = -97.0249666154823 +969000 ekin = 11.9064670191824 | erot = 12.8382084862548 | epot = -122.129056637682 | etot = -97.384381132245 +970000 ekin = 11.9766530746505 | erot = 13.8039016134453 | epot = -122.193888973048 | etot = -96.4133342849519 +971000 ekin = 12.159620075604 | erot = 15.341662000356 | epot = -122.480873285093 | etot = -94.979591209133 +972000 ekin = 12.5956668716873 | erot = 15.9071846222339 | epot = -122.764232934679 | etot = -94.2613814407573 +973000 ekin = 12.7616925472694 | erot = 16.6414713137862 | epot = -122.899748930094 | etot = -93.4965850690388 +974000 ekin = 12.1483639370037 | erot = 17.4786162173978 | epot = -122.866366650609 | etot = -93.2393864962079 +975000 ekin = 11.4260688976502 | erot = 15.2790586824017 | epot = -122.596269183682 | etot = -95.8911416036296 +976000 ekin = 10.9216516769999 | erot = 15.7519482858511 | epot = -122.319486518036 | etot = -95.6458865551851 +977000 ekin = 10.5216621983397 | erot = 16.0123618137797 | epot = -121.88416826783 | etot = -95.3501442557107 +978000 ekin = 10.3472075940097 | erot = 13.5450182182488 | epot = -121.556550278314 | etot = -97.6643244660555 +979000 ekin = 10.803310231626 | erot = 12.1528830044995 | epot = -121.334850754201 | etot = -98.3786575180758 +980000 ekin = 10.6895825619785 | erot = 10.2559339362194 | epot = -121.109151001193 | etot = -100.163634502995 +981000 ekin = 10.9968022195623 | erot = 9.53919152162597 | epot = -121.208373587714 | etot = -100.672379846526 +982000 ekin = 11.5373240954519 | erot = 10.4706043721691 | epot = -121.620091061045 | etot = -99.6121625934238 +983000 ekin = 11.9172748436564 | erot = 11.8485953609637 | epot = -122.126407301373 | etot = -98.3605370967528 +984000 ekin = 13.0889146402121 | erot = 12.4878324404259 | epot = -122.927779363662 | etot = -97.3510322830236 +985000 ekin = 13.7889356146106 | erot = 13.380892004438 | epot = -123.875604227913 | etot = -96.7057766088645 +986000 ekin = 14.6369741755906 | erot = 12.4272204904535 | epot = -124.920620462043 | etot = -97.856425795999 +987000 ekin = 15.2725809361966 | erot = 13.5313107393271 | epot = -125.964544413027 | etot = -97.1606527375033 +988000 ekin = 15.9394864570637 | erot = 13.7633278728772 | epot = -127.059285682591 | etot = -97.3564713526504 +989000 ekin = 16.7034442412101 | erot = 14.8636845615711 | epot = -128.067821490903 | etot = -96.5006926881219 +990000 ekin = 17.3598679987177 | erot = 16.0856163930444 | epot = -128.903898946066 | etot = -95.4584145543041 +991000 ekin = 18.3664301585912 | erot = 18.399967003844 | epot = -129.448926673439 | etot = -92.6825295110034 +992000 ekin = 18.6308602186873 | erot = 18.749563061417 | epot = -129.691537637601 | etot = -92.3111143574964 +993000 ekin = 18.6355049261452 | erot = 18.5256774093057 | epot = -129.643793449999 | etot = -92.4826111145484 +994000 ekin = 18.5321198188331 | erot = 20.2443491138306 | epot = -129.571189129639 | etot = -90.7947201969756 +995000 ekin = 18.3418410607544 | erot = 21.5710227479243 | epot = -129.467040986364 | etot = -89.5541771776855 +996000 ekin = 18.4398021901266 | erot = 19.2378942069908 | epot = -129.422390629411 | etot = -91.7446942322936 +997000 ekin = 18.0450043136384 | erot = 19.2580344833964 | epot = -129.394444796923 | etot = -92.0914059998885 +998000 ekin = 18.2062986210865 | erot = 19.8852445419398 | epot = -129.196206296319 | etot = -91.1046631332925 +999000 ekin = 18.7341404690777 | erot = 19.3234540065288 | epot = -128.842851529638 | etot = -90.7852570540318 +1000000 ekin = 18.6583620145008 | erot = 16.6848586754118 | epot = -128.346967556883 | etot = -93.0037468669704 + 1000000 417.29959 -129.94144 1.5944718 -109.68861 0.062656806 39304000 +Loop time of 22.0444 on 1 procs for 1000000 steps with 16 atoms + +Performance: 66.864 ns/day, 0.359 hours/ns, 45363.046 timesteps/s, 725.809 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.105 | 17.105 | 17.105 | 0.0 | 77.59 +Bond | 0.67238 | 0.67238 | 0.67238 | 0.0 | 3.05 +Neigh | 0.016373 | 0.016373 | 0.016373 | 0.0 | 0.07 +Comm | 0.29298 | 0.29298 | 0.29298 | 0.0 | 1.33 +Output | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.57 +Modify | 3.5001 | 3.5001 | 3.5001 | 0.0 | 15.88 +Other | | 0.3318 | | | 1.51 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 6.5625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:22 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..206baf6975 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 @@ -0,0 +1,1105 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 +Per MPI rank memory allocation (min/avg/max) = 7.232 | 7.264 | 7.344 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -132.72638 1.5886993 -115.01736 0.034438461 39304000 +1000 ekin = 16.0915734242602 | erot = 18.1131907799999 | epot = -129.960758701937 | etot = -95.7559944976768 +2000 ekin = 16.3445512762835 | erot = 14.8147206882645 | epot = -128.691660333568 | etot = -97.5323883690197 +3000 ekin = 16.1759985834646 | erot = 13.3386627579329 | epot = -127.637971683901 | etot = -98.1233103425036 +4000 ekin = 15.6545057241999 | erot = 13.1236462676588 | epot = -126.77586522849 | etot = -97.9977132366311 +5000 ekin = 15.1758404392585 | erot = 13.0857411237448 | epot = -126.165703238772 | etot = -97.9041216757689 +6000 ekin = 15.1413640531156 | erot = 13.3861657435171 | epot = -125.809598527628 | etot = -97.282068730995 +7000 ekin = 15.1774504947436 | erot = 12.9637778426295 | epot = -125.76113527326 | etot = -97.619906935887 +8000 ekin = 14.5595245432668 | erot = 11.3238063810154 | epot = -125.967991017334 | etot = -100.084660093052 +9000 ekin = 14.8927108369538 | erot = 11.4216264838282 | epot = -126.397480899428 | etot = -100.083143578646 +10000 ekin = 15.5221737145433 | erot = 13.8269758172558 | epot = -126.818238777881 | etot = -97.4690892460816 +11000 ekin = 15.0053200181519 | erot = 15.5093678794875 | epot = -127.17066902637 | etot = -96.655981128731 +12000 ekin = 15.0557850237049 | erot = 14.2278865862305 | epot = -127.611853301489 | etot = -98.3281816915534 +13000 ekin = 15.5007975534887 | erot = 14.1582062863706 | epot = -128.190402950814 | etot = -98.5313991109551 +14000 ekin = 15.9123478432744 | erot = 13.2884863097123 | epot = -128.77065424977 | etot = -99.569820096783 +15000 ekin = 16.1874456366003 | erot = 13.1984958116548 | epot = -129.368116004472 | etot = -99.9821745562173 +16000 ekin = 16.987752968205 | erot = 14.5429430611517 | epot = -129.945650295152 | etot = -98.4149542657954 +17000 ekin = 17.5894073729048 | erot = 14.2448280375259 | epot = -130.400289816865 | etot = -98.5660544064342 +18000 ekin = 17.0413568209226 | erot = 14.1346624808112 | epot = -130.57596518431 | etot = -99.3999458825761 +19000 ekin = 16.5319443382977 | erot = 13.947657144873 | epot = -130.450874378105 | etot = -99.9712728949343 +20000 ekin = 15.4026055300823 | erot = 15.2171572465952 | epot = -130.066075567863 | etot = -99.4463127911858 +21000 ekin = 14.9726687525356 | erot = 14.9897963360516 | epot = -129.561873475372 | etot = -99.599408386785 +22000 ekin = 14.8466725545297 | erot = 15.0786863271903 | epot = -128.948825210294 | etot = -99.0234663285742 +23000 ekin = 14.2532915697464 | erot = 13.1592595555267 | epot = -128.266976221893 | etot = -100.85442509662 +24000 ekin = 14.0658797888538 | erot = 11.3521316996468 | epot = -127.585110784609 | etot = -102.167099296108 +25000 ekin = 13.6024746157443 | erot = 11.742533824335 | epot = -127.070880960057 | etot = -101.725872519978 +26000 ekin = 13.0978066432598 | erot = 13.5826324483342 | epot = -126.769055195787 | etot = -100.088616104193 +27000 ekin = 11.9699125238479 | erot = 13.1150613622135 | epot = -126.7844815598 | etot = -101.699507673739 +28000 ekin = 10.976958959255 | erot = 13.6899050629201 | epot = -126.937013027768 | etot = -102.270149005593 +29000 ekin = 11.0368750062285 | erot = 12.709718724462 | epot = -127.369395793738 | etot = -103.622802063048 +30000 ekin = 10.8238378103432 | erot = 14.1297110441393 | epot = -127.987976670544 | etot = -103.034427816061 +31000 ekin = 11.1817723397155 | erot = 13.7202852392807 | epot = -128.851290355668 | etot = -103.949232776672 +32000 ekin = 11.9975217177556 | erot = 14.2657511631903 | epot = -129.880371605081 | etot = -103.617098724135 +33000 ekin = 12.5203490340081 | erot = 15.8304065565672 | epot = -131.014428299273 | etot = -102.663672708697 +34000 ekin = 12.0696862490131 | erot = 16.9564094479006 | epot = -132.324011685246 | etot = -103.297915988333 +35000 ekin = 11.7726407778174 | erot = 17.990672971408 | epot = -133.663597856935 | etot = -103.900284107709 +36000 ekin = 11.9959593870982 | erot = 17.3956522997854 | epot = -134.862973450605 | etot = -105.471361763722 +37000 ekin = 12.3526748777694 | erot = 18.2934291366227 | epot = -135.947502079273 | etot = -105.301398064881 +38000 ekin = 12.2423038130269 | erot = 18.1018836744392 | epot = -136.801871054289 | etot = -106.457683566823 +39000 ekin = 12.3301933819594 | erot = 18.4512027729023 | epot = -137.321697704824 | etot = -106.540301549962 +40000 ekin = 11.9214026505523 | erot = 18.155853425263 | epot = -137.484973787963 | etot = -107.407717712147 +41000 ekin = 12.2283801694364 | erot = 16.5594427515912 | epot = -137.235774487483 | etot = -108.447951566455 +42000 ekin = 12.2314632281809 | erot = 17.0024712401299 | epot = -136.723923546115 | etot = -107.489989077804 +43000 ekin = 11.5473242505992 | erot = 18.1570126474715 | epot = -136.048887123393 | etot = -106.344550225323 +44000 ekin = 11.0056443389832 | erot = 17.5202845883571 | epot = -135.346714231662 | etot = -106.820785304322 +45000 ekin = 10.3089452018478 | erot = 15.5453434092819 | epot = -134.738395816973 | etot = -108.884107205843 +46000 ekin = 9.48705433272769 | erot = 15.6671792391693 | epot = -134.176879085244 | etot = -109.022645513347 +47000 ekin = 9.18503548542159 | erot = 15.8180331675045 | epot = -133.624329948875 | etot = -108.621261295949 +48000 ekin = 9.10761376026737 | erot = 15.2682372491717 | epot = -133.032908706349 | etot = -108.65705769691 +49000 ekin = 8.65668957250512 | erot = 13.0944047989688 | epot = -132.550858027152 | etot = -110.799763655678 +50000 ekin = 8.1737259790025 | erot = 14.1949347253049 | epot = -132.2185709826 | etot = -109.849910278292 +51000 ekin = 8.21916407653718 | erot = 15.2388404404011 | epot = -131.883447609852 | etot = -108.425443092913 +52000 ekin = 8.1845083787042 | erot = 15.788134210059 | epot = -131.669258926228 | etot = -107.696616337465 +53000 ekin = 8.65161111403999 | erot = 17.068486763557 | epot = -131.618869332305 | etot = -105.898771454708 +54000 ekin = 8.90576877224079 | erot = 18.0582236265828 | epot = -131.689941436948 | etot = -104.725949038125 +55000 ekin = 9.24202585479757 | erot = 14.9731119730928 | epot = -131.819084800161 | etot = -107.603946972271 +56000 ekin = 8.88882310600324 | erot = 15.1891758585241 | epot = -131.975081416319 | etot = -107.897082451792 +57000 ekin = 8.94491042496245 | erot = 14.4108327591405 | epot = -132.246801477382 | etot = -108.891058293279 +58000 ekin = 9.57648602676765 | erot = 13.3529125589093 | epot = -132.56882440802 | etot = -109.639425822343 +59000 ekin = 10.3109680181628 | erot = 13.8677646293818 | epot = -132.891622299369 | etot = -108.712889651825 +60000 ekin = 10.0897668833558 | erot = 14.3091845020349 | epot = -133.20939158103 | etot = -108.810440195639 +61000 ekin = 10.290789659164 | erot = 12.5797002428319 | epot = -133.446868280818 | etot = -110.576378378822 +62000 ekin = 10.7068064774009 | erot = 13.2073275266195 | epot = -133.677681123353 | etot = -109.763547119333 +63000 ekin = 10.5676870641081 | erot = 13.735975736358 | epot = -133.826597743211 | etot = -109.522934942745 +64000 ekin = 11.0603266771933 | erot = 13.7863043276276 | epot = -133.950208397973 | etot = -109.103577393152 +65000 ekin = 10.6704349910448 | erot = 11.6124881615164 | epot = -133.950498994477 | etot = -111.667575841916 +66000 ekin = 10.5670030718972 | erot = 10.8876772742217 | epot = -133.847500084089 | etot = -112.39281973797 +67000 ekin = 10.7868181650423 | erot = 11.5085527656524 | epot = -133.790955553073 | etot = -111.495584622378 +68000 ekin = 11.3210825282139 | erot = 12.0516390700809 | epot = -133.788999651569 | etot = -110.416278053274 +69000 ekin = 11.4223846034049 | erot = 11.9043057631203 | epot = -133.879195860376 | etot = -110.552505493851 +70000 ekin = 11.7601725001356 | erot = 11.8946373824682 | epot = -133.974361358016 | etot = -110.319551475413 +71000 ekin = 11.9369565657213 | erot = 12.1587051890993 | epot = -134.06649094326 | etot = -109.970829188439 +72000 ekin = 12.2201356783385 | erot = 13.4203096414169 | epot = -134.148152400829 | etot = -108.507707081074 +73000 ekin = 11.7316097869837 | erot = 15.2661105057596 | epot = -134.197324788334 | etot = -107.199604495591 +74000 ekin = 11.5690454821182 | erot = 13.4185622894577 | epot = -134.084325017159 | etot = -109.096717245583 +75000 ekin = 11.3541437997286 | erot = 12.5773883852486 | epot = -133.907173454644 | etot = -109.975641269667 +76000 ekin = 11.740167238967 | erot = 12.0171543614756 | epot = -133.707208332066 | etot = -109.949886731623 +77000 ekin = 11.5941480714565 | erot = 11.3641007358234 | epot = -133.461741313057 | etot = -110.503492505777 +78000 ekin = 11.7433960085455 | erot = 11.5091759189829 | epot = -133.211758849829 | etot = -109.959186922301 +79000 ekin = 11.6812633246783 | erot = 11.1354353644819 | epot = -132.913438827558 | etot = -110.096740138397 +80000 ekin = 12.4071653100863 | erot = 9.00188979502124 | epot = -132.719598371346 | etot = -111.310543266239 +81000 ekin = 12.6725361317755 | erot = 10.0624404211498 | epot = -132.652952964947 | etot = -109.917976412022 +82000 ekin = 12.5350998837219 | erot = 10.0263772168773 | epot = -132.790356964392 | etot = -110.228879863793 +83000 ekin = 12.7855032943191 | erot = 10.8502686831836 | epot = -132.979108225794 | etot = -109.343336248291 +84000 ekin = 12.7147866504013 | erot = 12.0987110978396 | epot = -133.207699067029 | etot = -108.394201318788 +85000 ekin = 12.4318211562989 | erot = 13.8366282022955 | epot = -133.445467029335 | etot = -107.177017670741 +86000 ekin = 12.9409373725302 | erot = 11.7015118858333 | epot = -133.683038178489 | etot = -109.040588920126 +87000 ekin = 13.354234292103 | erot = 13.3370432943118 | epot = -133.969966837143 | etot = -107.278689250728 +88000 ekin = 13.5612268384264 | erot = 12.836777717707 | epot = -134.226306622826 | etot = -107.828302066693 +89000 ekin = 13.6432048747635 | erot = 12.6826068084665 | epot = -134.529852057328 | etot = -108.204040374098 +90000 ekin = 13.7316673862683 | erot = 13.6890146705956 | epot = -134.865860116451 | etot = -107.445178059587 +91000 ekin = 13.793156118478 | erot = 12.3833233041062 | epot = -135.075133149533 | etot = -108.898653726949 +92000 ekin = 14.149859068654 | erot = 13.335295026605 | epot = -135.149724950008 | etot = -107.664570854749 +93000 ekin = 13.4980981353872 | erot = 15.839915962006 | epot = -135.091526446813 | etot = -105.75351234942 +94000 ekin = 13.5365193696502 | erot = 16.1422521803842 | epot = -134.821112082621 | etot = -105.142340532587 +95000 ekin = 12.8768504224914 | erot = 16.5006661696424 | epot = -134.411357406747 | etot = -105.033840814613 +96000 ekin = 12.7317120655562 | erot = 17.9157627764991 | epot = -133.813467873532 | etot = -103.165993031477 +97000 ekin = 12.3620275480032 | erot = 15.8088677905014 | epot = -133.036335674756 | etot = -104.865440336251 +98000 ekin = 12.6047637501621 | erot = 15.6670590119394 | epot = -132.381652529338 | etot = -104.109829767237 +99000 ekin = 12.772362081575 | erot = 15.8664620748852 | epot = -131.817074700568 | etot = -103.178250544108 +100000 ekin = 12.9540440847007 | erot = 12.4848150466462 | epot = -131.419169306588 | etot = -105.980310175241 +101000 ekin = 12.8094026921687 | erot = 14.2352897206951 | epot = -131.233253678842 | etot = -104.188561265978 +102000 ekin = 12.9075167891449 | erot = 15.7903246648522 | epot = -131.287129201557 | etot = -102.58928774756 +103000 ekin = 12.8268218514855 | erot = 15.2926771721625 | epot = -131.552091540385 | etot = -103.432592516737 +104000 ekin = 12.860831753567 | erot = 15.6609633521036 | epot = -132.011631626406 | etot = -103.489836520735 +105000 ekin = 12.6856584399003 | erot = 15.8393109865105 | epot = -132.442611390941 | etot = -103.91764196453 +106000 ekin = 12.7490296627693 | erot = 16.4923225385789 | epot = -132.819026273508 | etot = -103.57767407216 +107000 ekin = 13.1257231720193 | erot = 15.9047147356431 | epot = -132.9779702812 | etot = -103.947532373538 +108000 ekin = 12.9781624509355 | erot = 16.7386244266203 | epot = -133.008694729617 | etot = -103.291907852061 +109000 ekin = 13.1080842306847 | erot = 17.3246912941556 | epot = -132.846381558103 | etot = -102.413606033263 +110000 ekin = 12.9475997478039 | erot = 16.7850636978276 | epot = -132.497755741303 | etot = -102.765092295671 +111000 ekin = 12.8408247556273 | erot = 14.6321690150569 | epot = -131.894060346807 | etot = -104.421066576123 +112000 ekin = 12.7390861304882 | erot = 15.1117102902424 | epot = -130.984815863023 | etot = -103.134019442292 +113000 ekin = 12.8023139379481 | erot = 14.2324468707309 | epot = -129.882034899179 | etot = -102.8472740905 +114000 ekin = 12.6751738711337 | erot = 13.4254865804269 | epot = -128.756084659542 | etot = -102.655424207982 +115000 ekin = 12.557402062209 | erot = 13.8313460573849 | epot = -127.640176987516 | etot = -101.251428867922 +116000 ekin = 12.2716056143536 | erot = 13.9615225919651 | epot = -126.709200713432 | etot = -100.476072507113 +117000 ekin = 12.2847487950703 | erot = 13.6658123026522 | epot = -125.940464748038 | etot = -99.9899036503155 +118000 ekin = 12.347565234157 | erot = 13.4953928075455 | epot = -125.314722779843 | etot = -99.4717647381409 +119000 ekin = 12.3072829088613 | erot = 11.56019171662 | epot = -125.058806664351 | etot = -101.19133203887 +120000 ekin = 12.6296065527395 | erot = 11.0377809484387 | epot = -125.099637270972 | etot = -101.432249769794 +121000 ekin = 12.9145904443762 | erot = 13.9293169064353 | epot = -125.374907702351 | etot = -98.5310003515397 +122000 ekin = 13.5256452707358 | erot = 14.3717971253563 | epot = -125.827679973218 | etot = -97.9302375771264 +123000 ekin = 13.198802866049 | erot = 13.8107684289809 | epot = -126.275164852546 | etot = -99.2655935575157 +124000 ekin = 13.4518200076391 | erot = 15.4211124799704 | epot = -126.829001981501 | etot = -97.9560694938919 +125000 ekin = 13.6280016089997 | erot = 14.8298658476017 | epot = -127.205034447317 | etot = -98.7471669907156 +126000 ekin = 14.0397253286273 | erot = 16.0000098172294 | epot = -127.428770535868 | etot = -97.3890353900114 +127000 ekin = 13.8129336121093 | erot = 15.8531342695909 | epot = -127.500620517311 | etot = -97.8345526356106 +128000 ekin = 14.5061529689428 | erot = 14.8309580426828 | epot = -127.382851147517 | etot = -98.0457401358917 +129000 ekin = 14.2869042038546 | erot = 12.5620727215151 | epot = -127.305998717116 | etot = -100.457021791747 +130000 ekin = 14.4107502489808 | erot = 10.7964820337384 | epot = -127.311709857223 | etot = -102.104477574504 +131000 ekin = 14.3444673612414 | erot = 10.5888492005681 | epot = -127.326961511477 | etot = -102.393644949667 +132000 ekin = 14.3594541413417 | erot = 10.320464075859 | epot = -127.305521202206 | etot = -102.625602985006 +133000 ekin = 14.1546729294946 | erot = 11.0859672393095 | epot = -127.303615695499 | etot = -102.062975526695 +134000 ekin = 14.0570010332958 | erot = 12.3312282654639 | epot = -127.315060459314 | etot = -100.926831160555 +135000 ekin = 13.8473879798681 | erot = 13.0027980951685 | epot = -127.252918803603 | etot = -100.402732728566 +136000 ekin = 13.4783448344795 | erot = 12.3181728167375 | epot = -127.18263098152 | etot = -101.386113330303 +137000 ekin = 13.3123106942823 | erot = 13.5051604453636 | epot = -127.08518294385 | etot = -100.267711804204 +138000 ekin = 13.4309678557282 | erot = 13.1985799236462 | epot = -127.143176389732 | etot = -100.513628610357 +139000 ekin = 14.0341574099361 | erot = 12.592173678287 | epot = -127.630455692374 | etot = -101.004124604151 +140000 ekin = 13.8065761622945 | erot = 13.5119869120374 | epot = -128.179355103039 | etot = -100.860792028707 +141000 ekin = 13.9214361852354 | erot = 13.3848320157243 | epot = -128.251831418661 | etot = -100.945563217702 +142000 ekin = 13.934909380203 | erot = 11.8831702139305 | epot = -128.331562017751 | etot = -102.513482423617 +143000 ekin = 14.0700905519444 | erot = 10.619272505908 | epot = -128.561461044053 | etot = -103.872097986201 +144000 ekin = 14.3846568066528 | erot = 11.0308870704306 | epot = -128.895057471406 | etot = -103.479513594323 +145000 ekin = 14.9295000268487 | erot = 11.80072002172 | epot = -129.156865883934 | etot = -102.426645835365 +146000 ekin = 15.0588681489582 | erot = 11.6178166529404 | epot = -129.47454946755 | etot = -102.797864665651 +147000 ekin = 15.2106427102622 | erot = 11.0376270042099 | epot = -129.927765438226 | etot = -103.679495723754 +148000 ekin = 15.0876610117964 | erot = 11.9374908285857 | epot = -130.557482212129 | etot = -103.532330371747 +149000 ekin = 14.7490538017439 | erot = 11.9315940063832 | epot = -131.322108511717 | etot = -104.641460703589 +150000 ekin = 15.2657424668262 | erot = 12.1726110910327 | epot = -131.985788180337 | etot = -104.547434622478 +151000 ekin = 14.5781518851264 | erot = 13.9496009411186 | epot = -132.673335698855 | etot = -104.14558287261 +152000 ekin = 14.5777113379811 | erot = 13.4755555746181 | epot = -133.162587051672 | etot = -105.109320139073 +153000 ekin = 14.6773814043059 | erot = 12.9849504561485 | epot = -133.330572771012 | etot = -105.668240910557 +154000 ekin = 14.8598979227303 | erot = 13.0480139509153 | epot = -133.356298154222 | etot = -105.448386280576 +155000 ekin = 14.5658462808371 | erot = 12.7291316324933 | epot = -133.159457277165 | etot = -105.864479363835 +156000 ekin = 14.6072311785003 | erot = 13.4815572745023 | epot = -132.755625124995 | etot = -104.666836671993 +157000 ekin = 14.7186895782839 | erot = 11.514964433911 | epot = -132.443538170593 | etot = -106.209884158398 +158000 ekin = 14.756915811197 | erot = 11.2678012861988 | epot = -132.19840267674 | etot = -106.173685579344 +159000 ekin = 14.5674148933329 | erot = 10.8738418737426 | epot = -131.950323387759 | etot = -106.509066620683 +160000 ekin = 14.0467728438122 | erot = 11.063386097205 | epot = -131.797209529149 | etot = -106.687050588132 +161000 ekin = 14.5555554295251 | erot = 12.8052370294303 | epot = -131.76970435803 | etot = -104.408911899074 +162000 ekin = 14.6977677167711 | erot = 12.2364421421908 | epot = -131.778479435647 | etot = -104.844269576685 +163000 ekin = 14.1196642871595 | erot = 12.9329860305353 | epot = -131.948814514085 | etot = -104.89616419639 +164000 ekin = 13.7898491622463 | erot = 13.0457286661398 | epot = -132.281155651746 | etot = -105.44557782336 +165000 ekin = 14.146767384781 | erot = 15.4611523406016 | epot = -132.760779804613 | etot = -103.15286007923 +166000 ekin = 14.6508841513351 | erot = 17.3890180629077 | epot = -133.236728473221 | etot = -101.196826258978 +167000 ekin = 15.0721587960347 | erot = 17.6227659908065 | epot = -133.680095808284 | etot = -100.985171021443 +168000 ekin = 14.1994828512195 | erot = 15.9037522618147 | epot = -134.055194827403 | etot = -103.951959714369 +169000 ekin = 14.1602341444753 | erot = 18.0296755447982 | epot = -134.449473646656 | etot = -102.259563957382 +170000 ekin = 14.0694306307775 | erot = 19.4725625534463 | epot = -134.692004642621 | etot = -101.150011458397 +171000 ekin = 13.7361512674535 | erot = 18.7505480644722 | epot = -134.786694998901 | etot = -102.299995666975 +172000 ekin = 13.5627257932729 | erot = 18.093237266307 | epot = -134.689962511105 | etot = -103.033999451525 +173000 ekin = 13.6193404079345 | erot = 18.3116904639331 | epot = -134.630527397265 | etot = -102.699496525397 +174000 ekin = 13.8652291607269 | erot = 17.9414686212446 | epot = -134.704751380789 | etot = -102.898053598817 +175000 ekin = 13.6178278396075 | erot = 16.01475083407 | epot = -134.841815041644 | etot = -105.209236367966 +176000 ekin = 14.2818264517968 | erot = 15.7467129433123 | epot = -135.135186152403 | etot = -105.106646757294 +177000 ekin = 13.9605374749723 | erot = 16.9682019434855 | epot = -135.553348493467 | etot = -104.624609075009 +178000 ekin = 14.1719985856751 | erot = 17.9568318814641 | epot = -136.147751073445 | etot = -104.018920606306 +179000 ekin = 14.5848015120145 | erot = 17.0815739296152 | epot = -136.819563786046 | etot = -105.153188344416 +180000 ekin = 14.5317430049169 | erot = 16.515035644651 | epot = -137.453724809158 | etot = -106.40694615959 +181000 ekin = 14.7963541253609 | erot = 15.6683381743307 | epot = -138.009004975563 | etot = -107.544312675871 +182000 ekin = 14.8779441014054 | erot = 14.4395053549216 | epot = -138.44189613322 | etot = -109.124446676893 +183000 ekin = 15.7558270527731 | erot = 12.9184044380285 | epot = -138.693559981229 | etot = -110.019328490427 +184000 ekin = 15.5143742044925 | erot = 13.3181825150061 | epot = -138.800057405125 | etot = -109.967500685627 +185000 ekin = 15.3652686778713 | erot = 14.6676409373754 | epot = -138.908865602223 | etot = -108.875955986977 +186000 ekin = 15.0348400978665 | erot = 15.3231102748848 | epot = -138.945875626631 | etot = -108.58792525388 +187000 ekin = 14.9176766057609 | erot = 16.6599898753524 | epot = -138.88156084498 | etot = -107.303894363866 +188000 ekin = 14.6921621349464 | erot = 18.1602885309884 | epot = -138.60499813301 | etot = -105.752547467075 +189000 ekin = 13.7408076240997 | erot = 16.4479475752207 | epot = -138.155816715908 | etot = -107.967061516588 +190000 ekin = 13.6152992340025 | erot = 17.7725230118411 | epot = -137.628867284981 | etot = -106.241045039138 +191000 ekin = 13.4728687325774 | erot = 18.0823791600731 | epot = -137.091957918931 | etot = -105.53671002628 +192000 ekin = 12.3530399718251 | erot = 19.8393244691615 | epot = -136.481023981569 | etot = -104.288659540582 +193000 ekin = 11.5299273102656 | erot = 19.1824282103537 | epot = -135.946553250796 | etot = -105.234197730177 +194000 ekin = 11.1649895000932 | erot = 18.9423306262241 | epot = -135.561409713864 | etot = -105.454089587546 +195000 ekin = 10.2365038832962 | erot = 16.2974974326929 | epot = -135.016356459364 | etot = -108.482355143375 +196000 ekin = 9.9052405548998 | erot = 15.4114866769535 | epot = -134.379903501341 | etot = -109.063176269488 +197000 ekin = 10.5101662173868 | erot = 13.2519428202659 | epot = -133.773926980255 | etot = -110.011817942602 +198000 ekin = 10.0701100246755 | erot = 12.1224401786724 | epot = -133.192517881119 | etot = -110.999967677771 +199000 ekin = 10.0888815862907 | erot = 14.6060699047979 | epot = -132.831052684003 | etot = -108.136101192915 +200000 ekin = 10.2713328348432 | erot = 14.1677382732657 | epot = -132.499452328271 | etot = -108.060381220162 +201000 ekin = 9.67279836297051 | erot = 17.4741053490013 | epot = -131.99405625743 | etot = -104.847152545458 +202000 ekin = 9.42113475905542 | erot = 15.2416466004391 | epot = -131.442522675496 | etot = -106.779741316001 +203000 ekin = 9.0781733153247 | erot = 15.1373499225716 | epot = -130.854993475045 | etot = -106.639470237149 +204000 ekin = 8.64036139073472 | erot = 17.435031602458 | epot = -130.304718885752 | etot = -104.22932589256 +205000 ekin = 8.66192717162963 | erot = 17.8705703808059 | epot = -129.744393097525 | etot = -103.211895545089 +206000 ekin = 8.18798685710702 | erot = 16.9494530844962 | epot = -129.347297685166 | etot = -104.209857743563 +207000 ekin = 7.88269489811464 | erot = 18.0934252936306 | epot = -128.990899660502 | etot = -103.014779468757 +208000 ekin = 8.12847467633978 | erot = 18.4474275963927 | epot = -128.638908979831 | etot = -102.063006707099 +209000 ekin = 8.26627077414831 | erot = 17.1117207999031 | epot = -128.23848022138 | etot = -102.860488647329 +210000 ekin = 8.57369266047589 | erot = 17.032945225006 | epot = -127.514761594822 | etot = -101.908123709341 +211000 ekin = 8.18082139293309 | erot = 15.8142422862498 | epot = -126.729751967164 | etot = -102.734688287982 +212000 ekin = 9.07705835356712 | erot = 15.9995543237684 | epot = -125.964981789987 | etot = -100.888369112651 +213000 ekin = 9.76583660780628 | erot = 15.8151382659827 | epot = -125.199540834626 | etot = -99.6185659608372 +214000 ekin = 9.73283924990857 | erot = 16.6768685665889 | epot = -124.440549725109 | etot = -98.0308419086116 +215000 ekin = 10.1664065327728 | erot = 16.0847590616496 | epot = -123.79380778278 | etot = -97.5426421883573 +216000 ekin = 10.3574466909358 | erot = 14.6556450781529 | epot = -123.28062097795 | etot = -98.2675292088615 +217000 ekin = 9.99430963257152 | erot = 14.6958322737206 | epot = -123.189352423249 | etot = -98.499210516957 +218000 ekin = 10.1271230685036 | erot = 16.0494811167673 | epot = -123.437228010009 | etot = -97.2606238247383 +219000 ekin = 10.4093264435591 | erot = 17.1225695976585 | epot = -123.698309155169 | etot = -96.1664131139511 +220000 ekin = 10.5602197780445 | erot = 16.2275384087012 | epot = -124.065089165668 | etot = -97.277330978922 +221000 ekin = 10.9045703829906 | erot = 18.0174254671399 | epot = -124.727084208592 | etot = -95.8050883584616 +222000 ekin = 11.040495548172 | erot = 17.5416727186541 | epot = -125.550268118699 | etot = -96.9680998518726 +223000 ekin = 11.1981785017269 | erot = 18.164520187603 | epot = -126.473672051786 | etot = -97.1109733624564 +224000 ekin = 12.3865134633279 | erot = 17.2503270676206 | epot = -127.415472901141 | etot = -97.7786323701921 +225000 ekin = 13.4632742183497 | erot = 16.909295138679 | epot = -128.40622689616 | etot = -98.0336575391309 +226000 ekin = 14.1793039795669 | erot = 16.7746173675137 | epot = -129.250401073249 | etot = -98.2964797261683 +227000 ekin = 14.8975736064985 | erot = 17.3200491535059 | epot = -129.944415508111 | etot = -97.7267927481065 +228000 ekin = 15.2580858632895 | erot = 17.2813783440679 | epot = -130.50979767698 | etot = -97.970333469623 +229000 ekin = 15.2815972995915 | erot = 18.1327345586269 | epot = -130.858522010649 | etot = -97.4441901524304 +230000 ekin = 14.9973822396235 | erot = 17.8215863917617 | epot = -130.974519927144 | etot = -98.1555512957592 +231000 ekin = 15.4944447453545 | erot = 16.2505631688955 | epot = -130.85331196464 | etot = -99.1083040503902 +232000 ekin = 15.5013714729644 | erot = 16.2360267966493 | epot = -130.500978065803 | etot = -98.7635797961897 +233000 ekin = 15.6475288254976 | erot = 15.1355009388718 | epot = -130.001130700983 | etot = -99.2181009366136 +234000 ekin = 14.9928070596118 | erot = 14.4561491773725 | epot = -129.212554811537 | etot = -99.7635985745524 +235000 ekin = 14.1500040050198 | erot = 13.5773795570139 | epot = -128.226927217841 | etot = -100.499543655807 +236000 ekin = 14.4337875956183 | erot = 10.7128375101057 | epot = -127.271678633039 | etot = -102.125053527315 +237000 ekin = 14.5718229916728 | erot = 9.51868813665584 | epot = -126.478805285378 | etot = -102.38829415705 +238000 ekin = 14.5641840406761 | erot = 10.4514244387947 | epot = -125.959186005466 | etot = -100.943577525995 +239000 ekin = 14.7945250169988 | erot = 11.969263456021 | epot = -125.65407099266 | etot = -98.89028251964 +240000 ekin = 14.0676596483411 | erot = 13.0566366120945 | epot = -125.489156131504 | etot = -98.364859871068 +241000 ekin = 14.7580193710404 | erot = 15.6473002667172 | epot = -125.66357027176 | etot = -95.2582506340023 +242000 ekin = 15.0062171423708 | erot = 15.5223047402974 | epot = -126.083825388996 | etot = -95.5553035063272 +243000 ekin = 14.7207315030811 | erot = 18.4914286449845 | epot = -126.572433200165 | etot = -93.3602730520994 +244000 ekin = 15.0653849672011 | erot = 19.6152150630557 | epot = -127.121940701804 | etot = -92.4413406715474 +245000 ekin = 14.5826576895288 | erot = 20.3516097643047 | epot = -127.553594792066 | etot = -92.6193273382324 +246000 ekin = 13.9733910446231 | erot = 19.6995579979128 | epot = -127.855154542609 | etot = -94.182205500073 +247000 ekin = 13.736300165071 | erot = 20.1509121154037 | epot = -127.994211800693 | etot = -94.106999520218 +248000 ekin = 13.4538859747754 | erot = 18.603950634457 | epot = -127.933960738259 | etot = -95.8761241290265 +249000 ekin = 13.297290371713 | erot = 16.5376067949551 | epot = -127.726266783486 | etot = -97.8913696168181 +250000 ekin = 13.0769443442147 | erot = 15.5723980218652 | epot = -127.384478077717 | etot = -98.7351357116367 +251000 ekin = 12.3569665649421 | erot = 14.4296804417377 | epot = -127.05572435213 | etot = -100.26907734545 +252000 ekin = 12.2031777119723 | erot = 12.4241877259964 | epot = -126.724280026054 | etot = -102.096914588085 +253000 ekin = 12.3738435396613 | erot = 14.5862876200654 | epot = -126.430208509831 | etot = -99.4700773501048 +254000 ekin = 12.701123410553 | erot = 11.9848764326328 | epot = -126.255809655633 | etot = -101.569809812447 +255000 ekin = 12.3382365581446 | erot = 12.7694066951398 | epot = -126.233303332426 | etot = -101.125660079142 +256000 ekin = 12.5719056004921 | erot = 11.5455936083012 | epot = -126.375065873605 | etot = -102.257566664812 +257000 ekin = 12.8416394174466 | erot = 10.7766996711506 | epot = -126.680049307901 | etot = -103.061710219303 +258000 ekin = 12.9127876656524 | erot = 10.6100975371551 | epot = -127.056048348568 | etot = -103.533163145761 +259000 ekin = 13.0763581338929 | erot = 12.1546697170536 | epot = -127.528741703229 | etot = -102.297713852282 +260000 ekin = 12.9774755067595 | erot = 11.7128970638702 | epot = -127.854225807735 | etot = -103.163853237105 +261000 ekin = 12.6289865133086 | erot = 11.916003948093 | epot = -128.074160501116 | etot = -103.529170039715 +262000 ekin = 12.7023707694459 | erot = 11.5117802208444 | epot = -128.203484535596 | etot = -103.989333545305 +263000 ekin = 12.6698225025792 | erot = 11.6383988496484 | epot = -128.150951306963 | etot = -103.842729954735 +264000 ekin = 12.7498512344178 | erot = 11.747728649697 | epot = -128.001417548791 | etot = -103.503837664677 +265000 ekin = 12.7016227310984 | erot = 12.8720320892253 | epot = -127.952383302815 | etot = -102.378728482492 +266000 ekin = 12.8942439084782 | erot = 12.8567176427997 | epot = -128.012852928163 | etot = -102.261891376885 +267000 ekin = 13.0340848907472 | erot = 11.6602421677083 | epot = -128.191216268543 | etot = -103.496889210087 +268000 ekin = 13.74589289983 | erot = 11.7671487795819 | epot = -128.563005843981 | etot = -103.049964164569 +269000 ekin = 13.9144500485916 | erot = 12.0904513989345 | epot = -128.873355694132 | etot = -102.868454246606 +270000 ekin = 13.5038302515385 | erot = 13.2027756375057 | epot = -129.228046693482 | etot = -102.521440804438 +271000 ekin = 13.1726853474607 | erot = 14.5028204858769 | epot = -129.509496883975 | etot = -101.833991050637 +272000 ekin = 13.1912017675959 | erot = 13.5128916820094 | epot = -129.700425481901 | etot = -102.996332032296 +273000 ekin = 12.9622515947264 | erot = 12.8466394726389 | epot = -129.921650080588 | etot = -104.112759013222 +274000 ekin = 12.5726481833756 | erot = 13.144678909737 | epot = -130.003176276943 | etot = -104.28584918383 +275000 ekin = 12.2148607636527 | erot = 13.2928615382628 | epot = -129.750232770451 | etot = -104.242510468535 +276000 ekin = 11.5576072728742 | erot = 11.9452733541113 | epot = -129.307440448112 | etot = -105.804559821127 +277000 ekin = 11.0565703290287 | erot = 11.469754008817 | epot = -128.75449578412 | etot = -106.228171446274 +278000 ekin = 10.7140705151042 | erot = 12.8871671766821 | epot = -128.25525823396 | etot = -104.654020542174 +279000 ekin = 10.2324972238429 | erot = 12.7118920306067 | epot = -127.872408298753 | etot = -104.928019044303 +280000 ekin = 9.79931602143696 | erot = 13.8984293718546 | epot = -127.807598666717 | etot = -104.109853273425 +281000 ekin = 9.96767949511765 | erot = 14.9654599630386 | epot = -127.757791381375 | etot = -102.824651923219 +282000 ekin = 9.89651453389989 | erot = 13.5038073340885 | epot = -127.982178238681 | etot = -104.581856370693 +283000 ekin = 9.35876750231768 | erot = 15.0311658542219 | epot = -128.425494240096 | etot = -104.035560883557 +284000 ekin = 8.57796244132644 | erot = 17.1817140478391 | epot = -129.113884013508 | etot = -103.354207524343 +285000 ekin = 9.05859694880589 | erot = 17.9339958923453 | epot = -130.133829218508 | etot = -103.141236377357 +286000 ekin = 9.17556209977891 | erot = 18.2995006002098 | epot = -131.242009857551 | etot = -103.766947157562 +287000 ekin = 9.39155514425713 | erot = 17.9196244698037 | epot = -132.27033351819 | etot = -104.959153904129 +288000 ekin = 9.76851862303189 | erot = 17.6913296641995 | epot = -133.197079996702 | etot = -105.737231709471 +289000 ekin = 10.1309528932397 | erot = 14.7061979034103 | epot = -133.872197861025 | etot = -109.035047064375 +290000 ekin = 10.9195489558526 | erot = 15.1690523778334 | epot = -134.442096043655 | etot = -108.353494709969 +291000 ekin = 11.3604751581556 | erot = 13.153742270531 | epot = -134.942066208005 | etot = -110.427848779318 +292000 ekin = 12.1184001542666 | erot = 12.7399143491585 | epot = -135.347997739513 | etot = -110.489683236088 +293000 ekin = 12.5651917109573 | erot = 13.5564554248973 | epot = -135.657332732208 | etot = -109.535685596353 +294000 ekin = 13.2393207416801 | erot = 11.835377731584 | epot = -135.972747963976 | etot = -110.898049490712 +295000 ekin = 14.0110196704011 | erot = 11.3649738472938 | epot = -136.372700304619 | etot = -110.996706786924 +296000 ekin = 14.7267764120059 | erot = 13.5793475441506 | epot = -136.743277666314 | etot = -108.437153710158 +297000 ekin = 15.2715627348123 | erot = 11.5626347691872 | epot = -137.087873604616 | etot = -110.253676100617 +298000 ekin = 16.0387776845994 | erot = 12.8157712333341 | epot = -137.568618159699 | etot = -108.714069241765 +299000 ekin = 16.587224686565 | erot = 13.5924474386199 | epot = -138.038387602089 | etot = -107.858715476904 +300000 ekin = 16.9700828590548 | erot = 13.2635259234366 | epot = -138.350224271807 | etot = -108.116615489315 +301000 ekin = 17.5403695703678 | erot = 12.344461606446 | epot = -138.564780141525 | etot = -108.679948964711 +302000 ekin = 17.999368780733 | erot = 10.9002774435477 | epot = -138.669984344615 | etot = -109.770338120335 +303000 ekin = 18.5119335743994 | erot = 11.3459589833676 | epot = -138.702590892745 | etot = -108.844698334978 +304000 ekin = 18.9041713193929 | erot = 9.35010741615854 | epot = -138.69532616302 | etot = -110.441047427468 +305000 ekin = 19.4425597436692 | erot = 9.42197838138271 | epot = -138.633141612569 | etot = -109.768603487517 +306000 ekin = 19.6036016605872 | erot = 10.6931976987772 | epot = -138.477912570479 | etot = -108.181113211115 +307000 ekin = 19.3417236015309 | erot = 13.2387828544056 | epot = -138.253199109005 | etot = -105.672692653069 +308000 ekin = 18.6999426944204 | erot = 11.973083632259 | epot = -137.851569596535 | etot = -107.178543269856 +309000 ekin = 18.7265657872805 | erot = 13.0303472217923 | epot = -137.317309351105 | etot = -105.560396342032 +310000 ekin = 17.8195957255941 | erot = 14.0238269204621 | epot = -136.848405156991 | etot = -105.004982510935 +311000 ekin = 17.1255719645332 | erot = 15.2230056343622 | epot = -136.455665695132 | etot = -104.107088096236 +312000 ekin = 17.5406156481837 | erot = 16.4951001106738 | epot = -136.079726861853 | etot = -102.044011102996 +313000 ekin = 17.1670923816363 | erot = 15.0877984771809 | epot = -135.822923328133 | etot = -103.568032469316 +314000 ekin = 16.6423728735091 | erot = 15.2891889046024 | epot = -135.810853367455 | etot = -103.879291589344 +315000 ekin = 16.7627241814776 | erot = 14.6381862323553 | epot = -135.936566495695 | etot = -104.535656081862 +316000 ekin = 16.7205036269676 | erot = 15.3512491017753 | epot = -136.088132270724 | etot = -104.016379541981 +317000 ekin = 17.366695391312 | erot = 15.0403764000411 | epot = -136.090944178317 | etot = -103.683872386964 +318000 ekin = 17.3898541429783 | erot = 14.4562587649093 | epot = -136.029567624113 | etot = -104.183454716225 +319000 ekin = 17.6468368920276 | erot = 13.5657924751129 | epot = -135.837201238631 | etot = -104.62457187149 +320000 ekin = 17.853845424944 | erot = 11.4555633526327 | epot = -135.634795052626 | etot = -106.325386275049 +321000 ekin = 18.4774011194484 | erot = 9.47340321644106 | epot = -135.396484896295 | etot = -107.445680560405 +322000 ekin = 18.5638208747372 | erot = 10.5540356873042 | epot = -135.178405880719 | etot = -106.060549318678 +323000 ekin = 18.3144849132937 | erot = 9.18750574356535 | epot = -135.011277898535 | etot = -107.509287241676 +324000 ekin = 18.2814120547138 | erot = 8.43295922987849 | epot = -134.870516827034 | etot = -108.156145542441 +325000 ekin = 17.6828287811198 | erot = 9.25503886901379 | epot = -134.72004058206 | etot = -107.782172931927 +326000 ekin = 17.5682068543231 | erot = 8.80877184189272 | epot = -134.518753123174 | etot = -108.141774426958 +327000 ekin = 17.563579091233 | erot = 9.26405936905546 | epot = -134.407298439375 | etot = -107.579659979087 +328000 ekin = 17.6947130932733 | erot = 10.1923998064966 | epot = -134.311937694853 | etot = -106.424824795083 +329000 ekin = 17.1881472843045 | erot = 9.42382068529237 | epot = -134.061202456107 | etot = -107.44923448651 +330000 ekin = 16.7033164328865 | erot = 10.5958861015874 | epot = -133.644326190092 | etot = -106.345123655618 +331000 ekin = 16.5614873472988 | erot = 11.0963106255071 | epot = -133.114955864068 | etot = -105.457157891263 +332000 ekin = 15.344800831015 | erot = 10.5204968548347 | epot = -132.655714437217 | etot = -106.790416751368 +333000 ekin = 14.8824601261092 | erot = 11.0665055647672 | epot = -132.381703135978 | etot = -106.432737445102 +334000 ekin = 14.3520097856488 | erot = 11.2693925718679 | epot = -132.234967905192 | etot = -106.613565547675 +335000 ekin = 13.3400126008158 | erot = 11.5365782005848 | epot = -132.005833272039 | etot = -107.129242470638 +336000 ekin = 13.4251377988672 | erot = 12.7016844832713 | epot = -131.693539084324 | etot = -105.566716802185 +337000 ekin = 13.0974476255357 | erot = 10.5699064068532 | epot = -131.267127574954 | etot = -107.599773542565 +338000 ekin = 13.6450169603266 | erot = 11.3468402093231 | epot = -130.910112680268 | etot = -105.918255510618 +339000 ekin = 13.6181925950493 | erot = 12.1076210040202 | epot = -130.557539825855 | etot = -104.831726226786 +340000 ekin = 13.7060735716503 | erot = 12.8412065521541 | epot = -130.462716763992 | etot = -103.915436640188 +341000 ekin = 13.7778063734593 | erot = 13.1174330704424 | epot = -130.531074545887 | etot = -103.635835101985 +342000 ekin = 13.954513538403 | erot = 13.7402525553091 | epot = -130.774043628587 | etot = -103.079277534875 +343000 ekin = 13.6604942473275 | erot = 15.5089663905455 | epot = -131.055721366082 | etot = -101.886260728209 +344000 ekin = 14.2665127121401 | erot = 12.2031321771093 | epot = -131.282570170384 | etot = -104.812925281134 +345000 ekin = 14.982149542259 | erot = 14.1635371069014 | epot = -131.519726557152 | etot = -102.374039907991 +346000 ekin = 14.998876481554 | erot = 13.4617445281837 | epot = -131.723744104871 | etot = -103.263123095133 +347000 ekin = 15.541259245477 | erot = 13.601421487498 | epot = -131.923412477975 | etot = -102.780731745 +348000 ekin = 16.7329536809704 | erot = 15.090740991205 | epot = -132.143772859728 | etot = -100.320078187552 +349000 ekin = 17.3861913016786 | erot = 15.1922827054211 | epot = -132.306356374554 | etot = -99.7278823674542 +350000 ekin = 16.8574823749626 | erot = 18.3600447459492 | epot = -132.445783817605 | etot = -97.2282566966928 +351000 ekin = 16.6164885604699 | erot = 17.7507419907115 | epot = -132.477967998207 | etot = -98.1107374470257 +352000 ekin = 16.3906985693055 | erot = 16.3395128451898 | epot = -132.469143894269 | etot = -99.7389324797738 +353000 ekin = 16.4418561748943 | erot = 15.3428425414812 | epot = -132.543386699625 | etot = -100.758687983249 +354000 ekin = 16.6947592950631 | erot = 15.1610311708645 | epot = -132.725354977831 | etot = -100.869564511904 +355000 ekin = 16.7054244183613 | erot = 15.2739548015032 | epot = -132.888828993417 | etot = -100.909449773552 +356000 ekin = 15.8418260139205 | erot = 15.6343326906158 | epot = -133.092904724418 | etot = -101.616746019881 +357000 ekin = 15.8177678978165 | erot = 15.2776312771737 | epot = -133.349964737571 | etot = -102.254565562581 +358000 ekin = 16.247272467314 | erot = 17.5237438978863 | epot = -133.533290253873 | etot = -99.7622738886724 +359000 ekin = 15.9369501984957 | erot = 16.4723204711401 | epot = -133.373483972013 | etot = -100.964213302377 +360000 ekin = 15.6524039179353 | erot = 16.0917756991532 | epot = -133.088827410712 | etot = -101.344647793623 +361000 ekin = 16.1255813737833 | erot = 14.6043819685595 | epot = -132.682676037011 | etot = -101.952712694669 +362000 ekin = 16.2084060425783 | erot = 15.3061306055287 | epot = -132.004572522378 | etot = -100.490035874271 +363000 ekin = 16.5841147977374 | erot = 13.2870116635265 | epot = -131.206997511749 | etot = -101.335871050485 +364000 ekin = 16.2264175141248 | erot = 13.4839607171259 | epot = -130.301334854897 | etot = -100.590956623646 +365000 ekin = 16.3338338884753 | erot = 11.8882794464809 | epot = -129.439123661589 | etot = -101.217010326633 +366000 ekin = 17.1178313527511 | erot = 10.6429828523485 | epot = -128.636953230029 | etot = -100.876139024929 +367000 ekin = 17.3978780298834 | erot = 10.6214323462969 | epot = -127.896731204461 | etot = -99.8774208282811 +368000 ekin = 18.3422043204519 | erot = 9.4920165520943 | epot = -127.35450483558 | etot = -99.5202839630333 +369000 ekin = 18.4267461523155 | erot = 7.58439614439429 | epot = -126.945478039691 | etot = -100.934335742981 +370000 ekin = 18.2591228784488 | erot = 7.91611442179113 | epot = -126.712837988326 | etot = -100.537600688086 +371000 ekin = 18.2272055256963 | erot = 8.48549388283735 | epot = -126.57487508976 | etot = -99.862175681226 +372000 ekin = 18.0229029350717 | erot = 8.16872677639403 | epot = -126.568133032703 | etot = -100.376503321237 +373000 ekin = 18.0182875091869 | erot = 8.52949424427823 | epot = -126.633731606883 | etot = -100.085949853418 +374000 ekin = 17.5191535636621 | erot = 8.7866303781134 | epot = -126.751870079523 | etot = -100.446086137747 +375000 ekin = 17.5729190729748 | erot = 11.0368009575165 | epot = -127.082054262238 | etot = -98.4723342317464 +376000 ekin = 18.0972024010139 | erot = 12.0869149457635 | epot = -127.446482398761 | etot = -97.2623650519836 +377000 ekin = 17.6238550669767 | erot = 13.7823413485362 | epot = -127.957012085504 | etot = -96.5508156699915 +378000 ekin = 17.1545260492794 | erot = 13.8789438569943 | epot = -128.483574679142 | etot = -97.4501047728679 +379000 ekin = 17.3943043447361 | erot = 15.6128954133663 | epot = -128.994286417227 | etot = -95.9870866591242 +380000 ekin = 16.9345655337106 | erot = 18.1586393022775 | epot = -129.430697636469 | etot = -94.3374928004806 +381000 ekin = 17.8592077966176 | erot = 16.952172224398 | epot = -130.21546363601 | etot = -95.404083614994 +382000 ekin = 17.6738126866299 | erot = 17.8907570066601 | epot = -130.472318203666 | etot = -94.907748510376 +383000 ekin = 17.3598919179248 | erot = 16.8602796085688 | epot = -130.370641785571 | etot = -96.1504702590775 +384000 ekin = 18.2785876510998 | erot = 16.1041146883972 | epot = -130.284480210515 | etot = -95.9017778710178 +385000 ekin = 18.0115952307709 | erot = 16.1845211065083 | epot = -130.175062220429 | etot = -95.9789458831495 +386000 ekin = 18.2027845423779 | erot = 13.5505429677105 | epot = -130.071894452599 | etot = -98.3185669425111 +387000 ekin = 19.0293092080126 | erot = 12.3123326888389 | epot = -130.135076599882 | etot = -98.7934347030301 +388000 ekin = 18.6600110494417 | erot = 12.2331355301054 | epot = -130.332797961397 | etot = -99.4396513818503 +389000 ekin = 18.818884817512 | erot = 12.7152045936026 | epot = -130.592939995127 | etot = -99.0588505840127 +390000 ekin = 18.6974666589397 | erot = 10.8179966323085 | epot = -130.78222296628 | etot = -101.266759675032 +391000 ekin = 18.3414303481244 | erot = 12.2662395181876 | epot = -131.036431663152 | etot = -100.42876179684 +392000 ekin = 18.5329248278577 | erot = 12.6118921508214 | epot = -131.466923523897 | etot = -100.322106545218 +393000 ekin = 18.5931926394875 | erot = 12.8938189916972 | epot = -132.085060887916 | etot = -100.598049256732 +394000 ekin = 18.2689521082511 | erot = 15.0363349114738 | epot = -132.658203470269 | etot = -99.3529164505442 +395000 ekin = 18.6758840400074 | erot = 16.5774071524663 | epot = -133.167812128949 | etot = -97.9145209364753 +396000 ekin = 18.4208033998166 | erot = 16.041020157979 | epot = -133.420028914843 | etot = -98.9582053570477 +397000 ekin = 18.4283974295758 | erot = 17.6803004336543 | epot = -133.424412246365 | etot = -97.3157143831351 +398000 ekin = 18.4760707507248 | erot = 16.8354806241528 | epot = -133.369641128673 | etot = -98.0580897537952 +399000 ekin = 18.0667158930869 | erot = 15.5802846351424 | epot = -133.22438235147 | etot = -99.5773818232405 +400000 ekin = 17.3629932701991 | erot = 14.8051530851039 | epot = -133.239266370825 | etot = -101.071120015522 +401000 ekin = 17.2940999376157 | erot = 16.6455729704891 | epot = -133.275703752707 | etot = -99.3360308446024 +402000 ekin = 17.3373502544325 | erot = 17.3495249767143 | epot = -133.263650452982 | etot = -98.5767752218353 +403000 ekin = 17.0362458779982 | erot = 16.4801854838531 | epot = -133.157361678239 | etot = -99.6409303163881 +404000 ekin = 17.5013218057167 | erot = 17.2356941364713 | epot = -132.956729120098 | etot = -98.2197131779096 +405000 ekin = 17.0802098794189 | erot = 16.960939476204 | epot = -132.73062826728 | etot = -98.6894789116567 +406000 ekin = 17.1407753969823 | erot = 16.5675801382684 | epot = -132.546431302203 | etot = -98.8380757669523 +407000 ekin = 17.5700320840176 | erot = 16.7173366740167 | epot = -132.354385760767 | etot = -98.0670170027328 +408000 ekin = 17.9123282076661 | erot = 15.7372438792219 | epot = -132.093303820899 | etot = -98.4437317340109 +409000 ekin = 18.044290976688 | erot = 16.407264301022 | epot = -131.981012061687 | etot = -97.5294567839774 +410000 ekin = 17.4352926916021 | erot = 16.3490998455989 | epot = -131.999734401999 | etot = -98.2153418647982 +411000 ekin = 17.0403229577767 | erot = 17.0106034249502 | epot = -131.927984341917 | etot = -97.8770579591898 +412000 ekin = 16.3738553108077 | erot = 15.0380907323597 | epot = -131.815285103374 | etot = -100.403339060206 +413000 ekin = 15.6919116030853 | erot = 17.2865003579153 | epot = -131.733742658542 | etot = -98.7553306975415 +414000 ekin = 15.6596268128862 | erot = 18.3746086998306 | epot = -131.584803652767 | etot = -97.5505681400504 +415000 ekin = 14.8929074608614 | erot = 17.7221778643748 | epot = -131.540961193749 | etot = -98.9258758685133 +416000 ekin = 14.4887531949694 | erot = 16.0376591524414 | epot = -131.440311706363 | etot = -100.913899358952 +417000 ekin = 14.1092266063953 | erot = 15.9394824142608 | epot = -131.425898951561 | etot = -101.377189930905 +418000 ekin = 13.5048216543633 | erot = 16.2965565979027 | epot = -131.446662451558 | etot = -101.645284199292 +419000 ekin = 13.3086351919324 | erot = 15.4549783534211 | epot = -131.453449134288 | etot = -102.689835588934 +420000 ekin = 13.0039130784646 | erot = 15.3952024087555 | epot = -131.719273036113 | etot = -103.320157548893 +421000 ekin = 12.9877601419768 | erot = 15.1190337961972 | epot = -132.049830775422 | etot = -103.943036837248 +422000 ekin = 12.554469558493 | erot = 16.7536314378964 | epot = -132.424089805828 | etot = -103.115988809439 +423000 ekin = 12.3222010360323 | erot = 14.8918300268163 | epot = -132.786217773111 | etot = -105.572186710262 +424000 ekin = 12.5012656891908 | erot = 14.7126562690067 | epot = -132.854779708475 | etot = -105.640857750277 +425000 ekin = 12.4166002750664 | erot = 16.1748358263138 | epot = -132.827420051655 | etot = -104.235983950275 +426000 ekin = 12.1981797043573 | erot = 15.3722763039744 | epot = -132.839512680494 | etot = -105.269056672162 +427000 ekin = 12.2165197755212 | erot = 15.2845443324948 | epot = -132.75768742892 | etot = -105.256623320904 +428000 ekin = 13.1144440915078 | erot = 15.6749776075794 | epot = -132.542738612485 | etot = -103.753316913397 +429000 ekin = 13.036052320167 | erot = 15.7209148357586 | epot = -132.22260768664 | etot = -103.465640530715 +430000 ekin = 13.6804158115964 | erot = 14.2380884060342 | epot = -131.771024384698 | etot = -103.852520167068 +431000 ekin = 13.9916031179658 | erot = 14.4553961722166 | epot = -131.156620565525 | etot = -102.709621275343 +432000 ekin = 13.8407074506787 | erot = 14.0482504895216 | epot = -130.497219933366 | etot = -102.608261993166 +433000 ekin = 13.9379330807462 | erot = 14.8523876478218 | epot = -129.700123346572 | etot = -100.909802618004 +434000 ekin = 14.1249100563244 | erot = 14.6514940517254 | epot = -128.827486006554 | etot = -100.051081898504 +435000 ekin = 14.0577137236944 | erot = 14.8667331330112 | epot = -128.014172796523 | etot = -99.0897259398178 +436000 ekin = 14.5305553563525 | erot = 14.077832522527 | epot = -127.226475749873 | etot = -98.6180878709938 +437000 ekin = 15.1830124290822 | erot = 14.1336118031537 | epot = -126.373743476486 | etot = -97.0571192442501 +438000 ekin = 16.1148966247471 | erot = 13.7238250343371 | epot = -125.603706556133 | etot = -95.7649848970485 +439000 ekin = 15.385679382347 | erot = 13.0371901783453 | epot = -125.011554691989 | etot = -96.5886851312965 +440000 ekin = 14.8956016821331 | erot = 13.2387714435016 | epot = -124.533132544974 | etot = -96.3987594193397 +441000 ekin = 15.1065254767362 | erot = 11.8972960070098 | epot = -124.250944728352 | etot = -97.2471232446062 +442000 ekin = 15.3644507419134 | erot = 10.7065439746187 | epot = -124.229899271249 | etot = -98.1589045547165 +443000 ekin = 15.3891963376255 | erot = 10.1101763676241 | epot = -124.493875210453 | etot = -98.9945025052031 +444000 ekin = 16.0632437745756 | erot = 10.4333528402067 | epot = -124.833925383649 | etot = -98.3373287688666 +445000 ekin = 17.2273822876834 | erot = 8.91547796476049 | epot = -125.383423644888 | etot = -99.2405633924442 +446000 ekin = 17.1389184638908 | erot = 9.12523748934503 | epot = -126.015232743036 | etot = -99.7510767898003 +447000 ekin = 17.377575602989 | erot = 8.67259461502235 | epot = -126.729888890992 | etot = -100.67971867298 +448000 ekin = 17.2411873858276 | erot = 10.5843952673172 | epot = -127.469866797344 | etot = -99.6442841441993 +449000 ekin = 16.5447004709401 | erot = 12.6570239249849 | epot = -127.967892349291 | etot = -98.7661679533661 +450000 ekin = 16.6696115448345 | erot = 13.660677404722 | epot = -128.35986377413 | etot = -98.0295748245735 +451000 ekin = 16.5552547561237 | erot = 16.503578149668 | epot = -128.634970955751 | etot = -95.5761380499589 +452000 ekin = 16.2155010684469 | erot = 17.0500352874338 | epot = -128.726789743404 | etot = -95.4612533875228 +453000 ekin = 16.2255379767424 | erot = 16.185189206655 | epot = -128.722337839339 | etot = -96.3116106559417 +454000 ekin = 16.5243165270907 | erot = 16.6985926110523 | epot = -128.556875352001 | etot = -95.3339662138579 +455000 ekin = 16.9760722657111 | erot = 17.8495892261178 | epot = -128.399530068863 | etot = -93.5738685770343 +456000 ekin = 16.9744890299368 | erot = 17.0726018893998 | epot = -128.193610158915 | etot = -94.1465192395783 +457000 ekin = 16.1512954354001 | erot = 16.737623335392 | epot = -127.967910997967 | etot = -95.0789922271744 +458000 ekin = 15.8580429496479 | erot = 16.4857785048016 | epot = -127.751523953145 | etot = -95.407702498695 +459000 ekin = 15.5887403100112 | erot = 15.4749874483398 | epot = -127.617668067827 | etot = -96.5539403094756 +460000 ekin = 15.0949705154881 | erot = 13.2973001244165 | epot = -127.598680189169 | etot = -99.2064095492648 +461000 ekin = 15.0290066467678 | erot = 14.29519361259 | epot = -127.707013966238 | etot = -98.3828137068801 +462000 ekin = 15.8077450100979 | erot = 13.6257527682163 | epot = -127.884476940387 | etot = -98.4509791620729 +463000 ekin = 16.062196194493 | erot = 14.3797480578408 | epot = -127.829474639376 | etot = -97.387530387042 +464000 ekin = 16.1624606718217 | erot = 13.3998051887236 | epot = -127.51699406138 | etot = -97.9547282008342 +465000 ekin = 15.6381101655691 | erot = 12.5725935623154 | epot = -127.066598022852 | etot = -98.8558942949679 +466000 ekin = 15.2407794586003 | erot = 13.3100076426715 | epot = -126.622194820008 | etot = -98.0714077187358 +467000 ekin = 15.0664135855113 | erot = 13.6942009748088 | epot = -126.28954890608 | etot = -97.5289343457599 +468000 ekin = 14.5001274424649 | erot = 15.1357469131307 | epot = -126.07424293658 | etot = -96.4383685809844 +469000 ekin = 13.8148903552505 | erot = 14.223999189392 | epot = -125.858567589752 | etot = -97.8196780451091 +470000 ekin = 12.6907212988909 | erot = 13.6918076668432 | epot = -125.767431927259 | etot = -99.3849029615245 +471000 ekin = 12.4289290086777 | erot = 15.0863192981982 | epot = -125.804921167394 | etot = -98.2896728605182 +472000 ekin = 12.1365487961463 | erot = 15.8579152946744 | epot = -125.988649611677 | etot = -97.9941855208562 +473000 ekin = 13.0961380363004 | erot = 16.1001497266475 | epot = -126.771177224312 | etot = -97.5748894613642 +474000 ekin = 13.3403983346927 | erot = 15.895679725814 | epot = -127.294879744049 | etot = -98.0588016835421 +475000 ekin = 13.3958404060839 | erot = 15.5810145881428 | epot = -127.668448007433 | etot = -98.691593013206 +476000 ekin = 12.8342624195179 | erot = 14.012167697525 | epot = -127.891612353104 | etot = -101.045182236061 +477000 ekin = 13.4994760162231 | erot = 14.5514425266847 | epot = -127.705505124345 | etot = -99.6545865814376 +478000 ekin = 13.0008910137509 | erot = 14.4625603245608 | epot = -127.285952890868 | etot = -99.8225015525561 +479000 ekin = 12.925623431067 | erot = 12.8402234582223 | epot = -126.723146755559 | etot = -100.957299866269 +480000 ekin = 12.6915178381984 | erot = 11.8974174666012 | epot = -126.064725410566 | etot = -101.475790105766 +481000 ekin = 11.9916396192061 | erot = 12.2214430216206 | epot = -125.413028349128 | etot = -101.199945708301 +482000 ekin = 11.3629431274558 | erot = 11.391757186839 | epot = -124.8621930605 | etot = -102.107492746205 +483000 ekin = 11.5689648109245 | erot = 10.144520666394 | epot = -124.438832864686 | etot = -102.725347387368 +484000 ekin = 11.4499537844141 | erot = 11.7371690424975 | epot = -124.381939468864 | etot = -101.194816641953 +485000 ekin = 12.0189710017623 | erot = 11.7434065697059 | epot = -124.614298842439 | etot = -100.851921270971 +486000 ekin = 11.8991797933449 | erot = 13.5151264595704 | epot = -125.077358922215 | etot = -99.6630526693001 +487000 ekin = 12.4219195894054 | erot = 15.6605158990156 | epot = -125.929338188086 | etot = -97.8469026996647 +488000 ekin = 12.8520167671218 | erot = 16.2319523237351 | epot = -126.955871195299 | etot = -97.8719021044424 +489000 ekin = 13.7133618431336 | erot = 18.3140519919298 | epot = -128.237887359736 | etot = -96.2104735246727 +490000 ekin = 14.2146690739332 | erot = 18.9961890015251 | epot = -129.588400932625 | etot = -96.3775428571665 +491000 ekin = 14.808905169883 | erot = 21.5224586397688 | epot = -131.015732216573 | etot = -94.6843684069208 +492000 ekin = 14.750712438806 | erot = 22.5923047841892 | epot = -132.246725890571 | etot = -94.9037086675762 +493000 ekin = 15.1077946421563 | erot = 22.6929093665649 | epot = -133.247303637476 | etot = -95.4465996287548 +494000 ekin = 15.1920275386136 | erot = 23.5057837098355 | epot = -133.917128945417 | etot = -95.2193176969681 +495000 ekin = 15.0480842601332 | erot = 21.4431285606056 | epot = -134.196913391918 | etot = -97.7057005711795 +496000 ekin = 14.801133841351 | erot = 22.137297148718 | epot = -134.202005678487 | etot = -97.2635746884177 +497000 ekin = 14.5566297317389 | erot = 22.9603809009053 | epot = -133.933825890348 | etot = -96.4168152577042 +498000 ekin = 14.6619206915101 | erot = 22.9348589273131 | epot = -133.417393773742 | etot = -95.8206141549183 +499000 ekin = 14.6543962596984 | erot = 18.7924434716854 | epot = -132.757790561971 | etot = -99.3109508305874 +500000 ekin = 14.7948775335471 | erot = 16.8704146240129 | epot = -131.958349808731 | etot = -100.293057651171 +501000 ekin = 14.8212816049331 | erot = 17.2091603638901 | epot = -131.118007497895 | etot = -99.0875655290715 +502000 ekin = 14.2885953758062 | erot = 15.85905487186 | epot = -130.39871612516 | etot = -100.251065877494 +503000 ekin = 14.0762344761913 | erot = 14.1483016387479 | epot = -129.744615024457 | etot = -101.520078909518 +504000 ekin = 14.176212959032 | erot = 14.2350898986543 | epot = -129.207198739059 | etot = -100.795895881373 +505000 ekin = 13.6888052577052 | erot = 14.2289443328037 | epot = -128.696137557374 | etot = -100.778387966865 +506000 ekin = 13.4857007103928 | erot = 11.6555737897757 | epot = -128.364531164014 | etot = -103.223256663846 +507000 ekin = 13.0537719068172 | erot = 10.7795083902701 | epot = -128.193789387401 | etot = -104.360509090314 +508000 ekin = 13.1162062822673 | erot = 11.4121783699166 | epot = -128.279833854618 | etot = -103.751449202435 +509000 ekin = 13.1836336688781 | erot = 11.5863056276099 | epot = -128.45911395506 | etot = -103.689174658572 +510000 ekin = 13.0280622782 | erot = 11.8450610227354 | epot = -128.740981895406 | etot = -103.86785859447 +511000 ekin = 12.3628109385324 | erot = 12.7404715566925 | epot = -128.944512647296 | etot = -103.841230152071 +512000 ekin = 12.3887761509538 | erot = 13.4980201010906 | epot = -128.966759710659 | etot = -103.079963458614 +513000 ekin = 12.6203594119359 | erot = 14.9620317911436 | epot = -128.917294459074 | etot = -101.334903255995 +514000 ekin = 12.416213783629 | erot = 12.5299068441166 | epot = -128.735514185956 | etot = -103.789393558211 +515000 ekin = 12.0294921527753 | erot = 13.3421264250705 | epot = -128.446078796814 | etot = -103.074460218968 +516000 ekin = 11.8441128618075 | erot = 12.277781080756 | epot = -128.103440698687 | etot = -103.981546756123 +517000 ekin = 12.3586706122186 | erot = 12.3670188016377 | epot = -128.082833904249 | etot = -103.357144490393 +518000 ekin = 12.9365280265603 | erot = 11.8762998706373 | epot = -128.22698743522 | etot = -103.414159538022 +519000 ekin = 13.6117924708073 | erot = 13.3273571491215 | epot = -128.635724945509 | etot = -101.69657532558 +520000 ekin = 14.1284257546955 | erot = 14.8580807891771 | epot = -129.210763866088 | etot = -100.224257322215 +521000 ekin = 14.2594823424047 | erot = 15.9120363152587 | epot = -129.920545116455 | etot = -99.7490264587917 +522000 ekin = 14.6923115374459 | erot = 15.7230660161783 | epot = -130.676867164244 | etot = -100.26148961062 +523000 ekin = 15.8340959189976 | erot = 15.7547714850755 | epot = -131.59187880646 | etot = -100.003011402387 +524000 ekin = 15.9462671339903 | erot = 16.1578758631154 | epot = -132.52371992845 | etot = -100.419576931344 +525000 ekin = 15.813201014982 | erot = 14.802508044054 | epot = -133.377920150286 | etot = -102.76221109125 +526000 ekin = 15.9259293672298 | erot = 16.1371214076855 | epot = -134.291592712454 | etot = -102.228541937539 +527000 ekin = 15.9819142520504 | erot = 15.5862790563603 | epot = -135.192735086636 | etot = -103.624541778225 +528000 ekin = 16.1691928695597 | erot = 17.1936054197086 | epot = -136.054848670118 | etot = -102.69205038085 +529000 ekin = 15.8817769138475 | erot = 19.3393060367764 | epot = -136.763310777796 | etot = -101.542227827172 +530000 ekin = 15.5515554360964 | erot = 19.8324657382225 | epot = -137.157056151491 | etot = -101.773034977172 +531000 ekin = 14.9303544336884 | erot = 19.0533857282465 | epot = -137.248602719131 | etot = -103.264862557196 +532000 ekin = 14.6915272773098 | erot = 19.0390414117406 | epot = -136.996143110598 | etot = -103.265574421548 +533000 ekin = 13.9218469991517 | erot = 18.7667814804586 | epot = -136.361439999745 | etot = -103.672811520135 +534000 ekin = 13.4103769437142 | erot = 18.8946707342246 | epot = -135.40463976648 | etot = -103.099592088541 +535000 ekin = 12.6789216861393 | erot = 17.8184136269511 | epot = -134.182890960124 | etot = -103.685555647033 +536000 ekin = 12.590240564203 | erot = 17.6185115266883 | epot = -132.857306433374 | etot = -102.648554342482 +537000 ekin = 12.7801413064203 | erot = 18.0490344965301 | epot = -131.608606294163 | etot = -100.779430491213 +538000 ekin = 12.0877979797428 | erot = 14.9801227270707 | epot = -130.49452729631 | etot = -103.426606589496 +539000 ekin = 12.3249668177085 | erot = 13.0781131963431 | epot = -129.732435692574 | etot = -104.329355678523 +540000 ekin = 12.7893035389578 | erot = 9.75097061835908 | epot = -129.346688800889 | etot = -106.806414643573 +541000 ekin = 12.7487638514656 | erot = 9.97259012466338 | epot = -129.383324148842 | etot = -106.661970172713 +542000 ekin = 13.652289820802 | erot = 10.738186646458 | epot = -129.724457369635 | etot = -105.333980902375 +543000 ekin = 14.4952710603151 | erot = 10.2165874947633 | epot = -130.086121346986 | etot = -105.374262791908 +544000 ekin = 15.416882573394 | erot = 11.4128423966562 | epot = -130.51978905639 | etot = -103.69006408634 +545000 ekin = 16.1991969290116 | erot = 11.8259443121054 | epot = -130.995098171202 | etot = -102.969956930085 +546000 ekin = 16.7458919606058 | erot = 12.4861916085953 | epot = -131.293817426567 | etot = -102.061733857366 +547000 ekin = 17.1167854935215 | erot = 9.90508540311228 | epot = -131.450445770389 | etot = -104.428574873755 +548000 ekin = 17.5980170044881 | erot = 8.59899762550693 | epot = -131.534284690752 | etot = -105.337270060757 +549000 ekin = 18.05716372922 | erot = 9.03817412574295 | epot = -131.461799421632 | etot = -104.36646156667 +550000 ekin = 18.0110025502984 | erot = 8.75474126584266 | epot = -131.197169935683 | etot = -104.431426119542 +551000 ekin = 18.0766639239252 | erot = 8.53967490713076 | epot = -130.876590963895 | etot = -104.260252132839 +552000 ekin = 17.8245432639909 | erot = 8.21111901724959 | epot = -130.613873841209 | etot = -104.578211559969 +553000 ekin = 17.5785562404818 | erot = 8.1637249709468 | epot = -130.411446104862 | etot = -104.669164893433 +554000 ekin = 18.1123880413587 | erot = 9.24690423334698 | epot = -130.275148444209 | etot = -102.915856169503 +555000 ekin = 17.9212552367127 | erot = 9.62912969525877 | epot = -130.169859263365 | etot = -102.619474331394 +556000 ekin = 17.3952054982104 | erot = 10.6263113078829 | epot = -130.010818613481 | etot = -101.989301807388 +557000 ekin = 16.9877102103003 | erot = 9.66426744471381 | epot = -129.86176781953 | etot = -103.209790164516 +558000 ekin = 16.4865425164111 | erot = 10.8347141196074 | epot = -129.73204173083 | etot = -102.410785094812 +559000 ekin = 14.6833363987515 | erot = 13.8364712312426 | epot = -128.194049488042 | etot = -99.674241858048 +560000 ekin = 13.8032704865151 | erot = 16.3621868060878 | epot = -128.630373745615 | etot = -98.4649164530117 +561000 ekin = 15.490294368332 | erot = 14.8483889650737 | epot = -131.674752388104 | etot = -101.336069054698 +562000 ekin = 16.4428741862032 | erot = 17.5475675993354 | epot = -132.990492692958 | etot = -99.0000509074191 +563000 ekin = 17.1003382235047 | erot = 19.640250194249 | epot = -133.976850490626 | etot = -97.2362620728722 +564000 ekin = 16.8297751290314 | erot = 19.1525128665222 | epot = -134.481565057905 | etot = -98.4992770623515 +565000 ekin = 16.3252092422451 | erot = 19.1618918613524 | epot = -134.565272154893 | etot = -99.0781710512954 +566000 ekin = 17.2895019331068 | erot = 16.8462091007505 | epot = -134.327406255376 | etot = -100.191695221518 +567000 ekin = 17.0323906492612 | erot = 16.2918825563585 | epot = -133.70766075318 | etot = -100.383387547561 +568000 ekin = 16.3790772060084 | erot = 15.574422277605 | epot = -132.83958628787 | etot = -100.886086804257 +569000 ekin = 16.2273810520686 | erot = 14.7240543653566 | epot = -131.797679013765 | etot = -100.84624359634 +570000 ekin = 15.9900641522897 | erot = 13.4261011321613 | epot = -130.646318396574 | etot = -101.230153112123 +571000 ekin = 15.7066604174784 | erot = 13.0234217520948 | epot = -129.518264815906 | etot = -100.788182646333 +572000 ekin = 16.0092989285471 | erot = 12.1575559277608 | epot = -128.379111697494 | etot = -100.212256841186 +573000 ekin = 15.9708631343734 | erot = 11.1187133232187 | epot = -127.396033205366 | etot = -100.306456747774 +574000 ekin = 16.4336742572048 | erot = 11.0463709626913 | epot = -126.578179119945 | etot = -99.0981339000487 +575000 ekin = 16.6705776713588 | erot = 10.7073066200581 | epot = -125.724205448364 | etot = -98.3463211569468 +576000 ekin = 16.643261097378 | erot = 12.4216729485139 | epot = -125.152387316774 | etot = -96.0874532708816 +577000 ekin = 15.6029696585245 | erot = 12.0210027469721 | epot = -124.637013618676 | etot = -97.013041213179 +578000 ekin = 15.1217504082973 | erot = 11.4595910442715 | epot = -124.233033278189 | etot = -97.6516918256206 +579000 ekin = 15.0465935734355 | erot = 12.7262115365452 | epot = -123.793441452729 | etot = -96.020636342748 +580000 ekin = 15.0940489280731 | erot = 13.6051774356274 | epot = -123.331749104319 | etot = -94.6325227406182 +581000 ekin = 14.7781331191962 | erot = 13.1159956075504 | epot = -122.898867614539 | etot = -95.0047388877927 +582000 ekin = 15.6100957687545 | erot = 11.534434713536 | epot = -122.427694372763 | etot = -95.283163890472 +583000 ekin = 15.7489992202402 | erot = 11.4364124472658 | epot = -121.985823755297 | etot = -94.8004120877914 +584000 ekin = 15.8254878380624 | erot = 10.2058040644955 | epot = -121.640978549533 | etot = -95.6096866469753 +585000 ekin = 15.8487737856408 | erot = 8.71747367911913 | epot = -121.394720232222 | etot = -96.8284727674621 +586000 ekin = 15.9308434965333 | erot = 6.8128965677088 | epot = -121.46318607434 | etot = -98.7194460100977 +587000 ekin = 15.8799609085446 | erot = 7.01145208775909 | epot = -121.773232683032 | etot = -98.8818196867284 +588000 ekin = 16.4457907771307 | erot = 9.32918579174535 | epot = -122.366046753847 | etot = -96.5910701849708 +589000 ekin = 16.8324168458399 | erot = 9.1361453433059 | epot = -123.120906016409 | etot = -97.1523438272635 +590000 ekin = 17.7155015065396 | erot = 10.8010239309507 | epot = -123.950279101779 | etot = -95.4337536642889 +591000 ekin = 18.582172637572 | erot = 12.1434913540551 | epot = -124.74317051467 | etot = -94.0175065230431 +592000 ekin = 19.7287269455987 | erot = 11.640248069895 | epot = -125.49053884396 | etot = -94.1215638284665 +593000 ekin = 20.2421360449823 | erot = 11.4691273703594 | epot = -125.936877192475 | etot = -94.2256137771328 +594000 ekin = 20.8258968307947 | erot = 11.5067585781664 | epot = -126.003184271851 | etot = -93.6705288628895 +595000 ekin = 20.9016737450791 | erot = 11.1374359774499 | epot = -125.680251813537 | etot = -93.6411420910081 +596000 ekin = 20.5312730467165 | erot = 12.1007665172713 | epot = -125.005964164709 | etot = -92.3739246007213 +597000 ekin = 21.2832040757798 | erot = 11.0271699946615 | epot = -124.018711426703 | etot = -91.7083373562622 +598000 ekin = 21.6040849696085 | erot = 10.0992687087962 | epot = -122.785973741727 | etot = -91.0826200633223 +599000 ekin = 21.1832754570889 | erot = 9.77634716460214 | epot = -121.476563224164 | etot = -90.5169406024733 +600000 ekin = 20.1228831509292 | erot = 9.54773898830651 | epot = -120.17647917022 | etot = -90.5058570309846 +601000 ekin = 19.1118572595483 | erot = 8.11320736376245 | epot = -119.010980700425 | etot = -91.785916077114 +602000 ekin = 18.665680178544 | erot = 7.4830535665545 | epot = -118.045890820527 | etot = -91.8971570754285 +603000 ekin = 18.081995606827 | erot = 7.92648414432153 | epot = -117.479261710445 | etot = -91.4707819592969 +604000 ekin = 17.4910237608208 | erot = 8.46224773004699 | epot = -117.280073334434 | etot = -91.3268018435657 +605000 ekin = 16.4456067890573 | erot = 9.20099509670733 | epot = -117.313042448408 | etot = -91.6664405626436 +606000 ekin = 16.1733601636595 | erot = 11.093246978186 | epot = -117.38446139491 | etot = -90.1178542530648 +607000 ekin = 15.1981680377195 | erot = 13.1805232503445 | epot = -117.510376798243 | etot = -89.1316855101794 +608000 ekin = 14.0081061131211 | erot = 13.7561125379848 | epot = -117.649547699418 | etot = -89.8853290483125 +609000 ekin = 13.818830938552 | erot = 14.2766924193893 | epot = -117.637467628634 | etot = -89.5419442706926 +610000 ekin = 13.1121335077745 | erot = 16.045118377416 | epot = -117.371219818667 | etot = -88.2139679334762 +611000 ekin = 12.0976672808248 | erot = 15.1858927078526 | epot = -116.858556378552 | etot = -89.5749963898744 +612000 ekin = 11.9220029638036 | erot = 13.3855104580498 | epot = -116.373946806847 | etot = -91.066433384994 +613000 ekin = 11.3666160758114 | erot = 13.2728981904756 | epot = -115.771250337883 | etot = -91.1317360715958 +614000 ekin = 11.2524143895935 | erot = 11.9009495049358 | epot = -115.241963454889 | etot = -92.0885995603595 +615000 ekin = 11.1884819806374 | erot = 13.6569860280969 | epot = -114.774782544834 | etot = -89.9293145360998 +616000 ekin = 10.6499975272197 | erot = 15.2013862540199 | epot = -114.309207967121 | etot = -88.4578241858816 +617000 ekin = 10.4138402335121 | erot = 15.0033070762677 | epot = -113.953877170139 | etot = -88.5367298603587 +618000 ekin = 10.3874764562149 | erot = 16.4172186143102 | epot = -113.710134407831 | etot = -86.905439337306 +619000 ekin = 9.99028636695849 | erot = 14.7274727636021 | epot = -113.508001683668 | etot = -88.7902425531073 +620000 ekin = 10.3041883721209 | erot = 13.8526750931187 | epot = -113.308536373256 | etot = -89.1516729080167 +621000 ekin = 10.1555806788994 | erot = 13.963035038534 | epot = -113.272222139053 | etot = -89.1536064216194 +622000 ekin = 10.86693916419 | erot = 14.0813122989611 | epot = -113.376374288736 | etot = -88.4281228255848 +623000 ekin = 11.3859700250509 | erot = 14.8524083294346 | epot = -113.589012852683 | etot = -87.3506344981977 +624000 ekin = 11.6048296639596 | erot = 13.5297803701118 | epot = -113.839931482373 | etot = -88.7053214483019 +625000 ekin = 12.1696847808373 | erot = 13.4945782229098 | epot = -114.125840311987 | etot = -88.4615773082402 +626000 ekin = 13.3063758914076 | erot = 11.0407694649289 | epot = -114.542707544126 | etot = -90.195562187789 +627000 ekin = 14.0513781678418 | erot = 12.9296572169748 | epot = -115.235963654475 | etot = -88.2549282696589 +628000 ekin = 14.7386326295209 | erot = 14.2733655885988 | epot = -116.140527364528 | etot = -87.1285291464083 +629000 ekin = 16.0597037656505 | erot = 14.8674132821056 | epot = -117.325470573689 | etot = -86.3983535259332 +630000 ekin = 17.2708284639223 | erot = 16.7113994079231 | epot = -118.67269157756 | etot = -84.6904637057142 +631000 ekin = 19.0760838890113 | erot = 17.1201987673922 | epot = -120.170898337672 | etot = -83.9746156812687 +632000 ekin = 19.549583469596 | erot = 16.7553102323763 | epot = -121.774107568747 | etot = -85.4692138667745 +633000 ekin = 19.7557365237614 | erot = 19.5052241200048 | epot = -123.382136946336 | etot = -84.1211763025696 +634000 ekin = 20.3758046951383 | erot = 20.4839422619294 | epot = -124.793264832696 | etot = -83.9335178756281 +635000 ekin = 20.5084225289458 | erot = 20.7141390055288 | epot = -126.044346489046 | etot = -84.8217849545716 +636000 ekin = 21.1081835997456 | erot = 21.7042260881149 | epot = -127.030253954489 | etot = -84.2178442666289 +637000 ekin = 21.7890525197018 | erot = 22.3611764197008 | epot = -127.462306332383 | etot = -83.3120773929799 +638000 ekin = 22.8566093419233 | erot = 23.1784344200364 | epot = -127.315216811043 | etot = -81.2801730490835 +639000 ekin = 22.3429920008256 | erot = 22.0459046291129 | epot = -126.706799479394 | etot = -82.3179028494555 +640000 ekin = 22.6953942607299 | erot = 20.8983710819614 | epot = -125.829760713803 | etot = -82.2359953711113 +641000 ekin = 22.8439968772693 | erot = 21.0740721959676 | epot = -124.721138440745 | etot = -80.8030693675081 +642000 ekin = 22.1533451706583 | erot = 21.1494022467433 | epot = -123.447161286469 | etot = -80.144413869067 +643000 ekin = 21.5294868902541 | erot = 20.1256715660592 | epot = -122.008233998322 | etot = -80.3530755420084 +644000 ekin = 20.2303184656479 | erot = 19.3407148019869 | epot = -120.681831167764 | etot = -81.1107979001294 +645000 ekin = 19.4828971696373 | erot = 19.0195806413955 | epot = -119.467917319826 | etot = -80.9654395087931 +646000 ekin = 19.0662621367578 | erot = 18.9888559285631 | epot = -118.272684937573 | etot = -80.2175668722518 +647000 ekin = 18.6861208388155 | erot = 16.4218027074871 | epot = -117.232865439236 | etot = -82.1249418929329 +648000 ekin = 18.418772080989 | erot = 16.1392001141573 | epot = -116.443271389682 | etot = -81.8852991945353 +649000 ekin = 16.9720643990158 | erot = 15.679285405117 | epot = -115.834634277679 | etot = -83.1832844735462 +650000 ekin = 16.637818718134 | erot = 17.4493822417518 | epot = -115.341820195353 | etot = -81.254619235467 +651000 ekin = 16.7043030093967 | erot = 16.7313546097741 | epot = -115.376079299152 | etot = -81.9404216799809 +652000 ekin = 16.4646476925032 | erot = 17.3683673741032 | epot = -115.48194607439 | etot = -81.6489310077834 +653000 ekin = 15.8000469685932 | erot = 17.0265265526311 | epot = -115.746812156879 | etot = -82.9202386356544 +654000 ekin = 15.7743381483674 | erot = 19.3876348309309 | epot = -116.186419410868 | etot = -81.0244464315693 +655000 ekin = 15.6655810278436 | erot = 19.2583049313345 | epot = -116.555885603646 | etot = -81.6319996444684 +656000 ekin = 15.0368233093534 | erot = 20.8003287973529 | epot = -116.82925763844 | etot = -80.9921055317338 +657000 ekin = 15.1977678605749 | erot = 22.5087472235756 | epot = -116.936596984334 | etot = -79.2300819001832 +658000 ekin = 15.0298677342316 | erot = 21.6714000896342 | epot = -116.869137587512 | etot = -80.1678697636462 +659000 ekin = 14.8443959405137 | erot = 20.4195205180262 | epot = -116.673989819183 | etot = -81.410073360643 +660000 ekin = 14.5570644255729 | erot = 19.4853396657641 | epot = -116.400519641973 | etot = -82.3581155506359 +661000 ekin = 14.2956622818766 | erot = 18.7621543659755 | epot = -116.213425951533 | etot = -83.1556093036806 +662000 ekin = 14.4919431565361 | erot = 20.1886485654266 | epot = -115.918921077967 | etot = -81.2383293560043 +663000 ekin = 14.8058643406684 | erot = 20.6580010049446 | epot = -115.546581931323 | etot = -80.0827165857098 +664000 ekin = 14.7871760339976 | erot = 22.1135393371422 | epot = -115.398518278306 | etot = -78.497802907166 +665000 ekin = 15.8458781174239 | erot = 20.1244374174276 | epot = -115.392650343006 | etot = -79.4223348081541 +666000 ekin = 16.0080119400059 | erot = 18.1659687841157 | epot = -115.303268542373 | etot = -81.1292878182515 +667000 ekin = 15.5486521051748 | erot = 18.0884297532321 | epot = -115.256306296413 | etot = -81.6192244380064 +668000 ekin = 15.0598613033583 | erot = 15.4712674184192 | epot = -115.093834281093 | etot = -84.5627055593156 +669000 ekin = 15.3526157137167 | erot = 16.0088825474127 | epot = -115.00952385519 | etot = -83.6480255940608 +670000 ekin = 15.4977592110664 | erot = 14.8092487819138 | epot = -114.862532491762 | etot = -84.5555244987819 +671000 ekin = 15.4000237698432 | erot = 15.1143684799316 | epot = -114.652041425745 | etot = -84.1376491759703 +672000 ekin = 15.9713138534395 | erot = 14.5307653528988 | epot = -114.375144978471 | etot = -83.8730657721329 +673000 ekin = 16.3571505623909 | erot = 14.7153383635329 | epot = -113.918004164911 | etot = -82.8455152389876 +674000 ekin = 16.4861407399183 | erot = 13.3557709857525 | epot = -113.506238187029 | etot = -83.6643264613584 +675000 ekin = 16.4743983981331 | erot = 13.8105719239148 | epot = -113.022350157152 | etot = -82.737379835104 +676000 ekin = 17.3383460372365 | erot = 12.757377551601 | epot = -112.515050263435 | etot = -82.4193266745974 +677000 ekin = 16.9898565100054 | erot = 12.1680687389642 | epot = -112.128350557786 | etot = -82.9704253088166 +678000 ekin = 16.8525966578395 | erot = 13.7263413713123 | epot = -111.889145456694 | etot = -81.3102074275422 +679000 ekin = 16.9505937066578 | erot = 14.8954677234306 | epot = -111.616506596362 | etot = -79.7704451662738 +680000 ekin = 16.6414596570693 | erot = 14.6477182707077 | epot = -111.397557777114 | etot = -80.1083798493368 +681000 ekin = 16.2530255794803 | erot = 13.7865807840322 | epot = -111.318742772779 | etot = -81.2791364092661 +682000 ekin = 16.3185190504211 | erot = 14.6921548981951 | epot = -111.351569076462 | etot = -80.3408951278459 +683000 ekin = 16.2911111923816 | erot = 15.4238571396284 | epot = -111.548791079125 | etot = -79.8338227471145 +684000 ekin = 16.3651768582959 | erot = 14.9055126637841 | epot = -111.716864234947 | etot = -80.4461747128669 +685000 ekin = 15.9554620519382 | erot = 15.0240157618528 | epot = -111.878241765913 | etot = -80.8987639521215 +686000 ekin = 16.4059641913669 | erot = 15.3352984316397 | epot = -111.971770781358 | etot = -80.2305081583519 +687000 ekin = 16.7571821779775 | erot = 16.6079020554036 | epot = -112.02692872915 | etot = -78.6618444957691 +688000 ekin = 16.6415130117968 | erot = 15.8521345488749 | epot = -112.172800950489 | etot = -79.6791533898177 +689000 ekin = 16.7359898215401 | erot = 14.8035884446369 | epot = -112.53523866823 | etot = -80.9956604020534 +690000 ekin = 16.8520545819418 | erot = 14.9597259359453 | epot = -113.117923875801 | etot = -81.3061433579143 +691000 ekin = 17.1386154555738 | erot = 15.3420381306263 | epot = -113.815057780648 | etot = -81.3344041944475 +692000 ekin = 17.3543364338973 | erot = 17.3837703304784 | epot = -114.578602205326 | etot = -79.8404954409507 +693000 ekin = 18.236928358818 | erot = 17.1339159798889 | epot = -115.378509414152 | etot = -80.0076650754447 +694000 ekin = 17.1861910484986 | erot = 18.1297188911614 | epot = -116.139393340963 | etot = -80.8234834013025 +695000 ekin = 17.1237054673681 | erot = 18.1517844517828 | epot = -116.808974183386 | etot = -81.5334842642353 +696000 ekin = 17.4738329836767 | erot = 18.9867781591255 | epot = -117.420473407581 | etot = -80.9598622647786 +697000 ekin = 17.1553618265826 | erot = 19.5068840346769 | epot = -117.886125153115 | etot = -81.223879291855 +698000 ekin = 16.7865903997279 | erot = 19.0601681299166 | epot = -118.19902016553 | etot = -82.3522616358854 +699000 ekin = 16.2934280530717 | erot = 19.0599342090789 | epot = -118.052863064983 | etot = -82.6995008028323 +700000 ekin = 15.4184996147696 | erot = 15.9110837414063 | epot = -117.595973373478 | etot = -86.2663900173019 +701000 ekin = 15.5318785396331 | erot = 14.2265443299337 | epot = -117.037441525618 | etot = -87.2790186560516 +702000 ekin = 15.7357667092624 | erot = 15.1652334280863 | epot = -116.473846536182 | etot = -85.5728463988331 +703000 ekin = 15.2723305471281 | erot = 15.3880906719037 | epot = -115.787949915447 | etot = -85.1275286964155 +704000 ekin = 14.9831548145634 | erot = 16.7463413685097 | epot = -115.05972941091 | etot = -83.330233227837 +705000 ekin = 14.5159504582253 | erot = 16.6398789411266 | epot = -114.297577433871 | etot = -83.1417480345187 +706000 ekin = 14.5872231438258 | erot = 17.5787870360321 | epot = -113.518744454188 | etot = -81.35273427433 +707000 ekin = 14.9278866425061 | erot = 16.6557553871101 | epot = -112.751461632238 | etot = -81.1678196026222 +708000 ekin = 14.4328586823026 | erot = 15.5195587722882 | epot = -111.994936287192 | etot = -82.042518832601 +709000 ekin = 13.8576942695953 | erot = 14.1136534418066 | epot = -111.410050264174 | etot = -83.4387025527717 +710000 ekin = 13.5706587266072 | erot = 13.7463574518263 | epot = -111.040631911948 | etot = -83.7236157335143 +711000 ekin = 13.1978890368118 | erot = 13.1768388142301 | epot = -110.941500879792 | etot = -84.5667730287496 +712000 ekin = 13.3102169421158 | erot = 13.1640922590864 | epot = -110.967842198588 | etot = -84.4935329973858 +713000 ekin = 13.6132122765889 | erot = 12.3364585742912 | epot = -110.879608176168 | etot = -84.9299373252874 +714000 ekin = 14.7428498532989 | erot = 12.0295592979849 | epot = -111.015008669574 | etot = -84.2425995182899 +715000 ekin = 15.3901173158569 | erot = 12.7484723792576 | epot = -111.491503816928 | etot = -83.3529141218137 +716000 ekin = 15.3539152995683 | erot = 15.1814525656434 | epot = -112.277977254205 | etot = -81.7426093889929 +717000 ekin = 15.9160011253634 | erot = 15.8038627550558 | epot = -113.174131044634 | etot = -81.454267164215 +718000 ekin = 16.3504419499244 | erot = 15.4025864539449 | epot = -114.156959448308 | etot = -82.4039310444385 +719000 ekin = 16.549602317868 | erot = 14.5807668603065 | epot = -114.891534334078 | etot = -83.7611651559037 +720000 ekin = 16.699182133157 | erot = 13.8081822822405 | epot = -115.438802283192 | etot = -84.9314378677944 +721000 ekin = 17.1673185529944 | erot = 12.9193605231338 | epot = -115.861508293824 | etot = -85.7748292176956 +722000 ekin = 17.4322438179512 | erot = 12.6776690207364 | epot = -116.375570814202 | etot = -86.2656579755143 +723000 ekin = 18.5581458626413 | erot = 14.2424135829758 | epot = -116.917532631926 | etot = -84.1169731863093 +724000 ekin = 18.9428272620659 | erot = 15.165421285469 | epot = -117.57414912553 | etot = -83.465900577995 +725000 ekin = 19.441432399728 | erot = 15.7836923804543 | epot = -118.074905294794 | etot = -82.8497805146113 +726000 ekin = 20.2132558330506 | erot = 14.7911998387733 | epot = -118.490382568412 | etot = -83.4859268965885 +727000 ekin = 20.9690773603413 | erot = 11.3121249395298 | epot = -118.880706212445 | etot = -86.5995039125738 +728000 ekin = 21.4971860333606 | erot = 10.174445400751 | epot = -119.160483525573 | etot = -87.4888520914613 +729000 ekin = 21.8812710806639 | erot = 10.6840378391884 | epot = -119.399746884653 | etot = -86.8344379648003 +730000 ekin = 21.4809035479769 | erot = 10.7417210007781 | epot = -119.442086082618 | etot = -87.2194615338635 +731000 ekin = 20.4761865270565 | erot = 10.8248255192935 | epot = -119.278005568648 | etot = -87.9769935222981 +732000 ekin = 20.3680589172194 | erot = 10.678516662158 | epot = -119.003139163919 | etot = -87.9565635845412 +733000 ekin = 19.4298841117498 | erot = 11.8407837845394 | epot = -118.616695680095 | etot = -87.346027783806 +734000 ekin = 19.5819429337487 | erot = 12.4147186446835 | epot = -118.117352533724 | etot = -86.1206909552921 +735000 ekin = 19.0632000575252 | erot = 11.5927293968676 | epot = -117.616849772036 | etot = -86.9609203176429 +736000 ekin = 18.297506560165 | erot = 12.7308502117521 | epot = -117.091431606781 | etot = -86.0630748348637 +737000 ekin = 18.0538832577921 | erot = 10.7657920073953 | epot = -116.578648690768 | etot = -87.7589734255808 +738000 ekin = 17.421418619176 | erot = 12.5509163664985 | epot = -116.136132354182 | etot = -86.1637973685077 +739000 ekin = 17.0897370867241 | erot = 13.2088390637356 | epot = -115.640502304353 | etot = -85.3419261538932 +740000 ekin = 16.310117342326 | erot = 13.6200255516858 | epot = -115.050866589654 | etot = -85.1207236956421 +741000 ekin = 15.6365317806195 | erot = 14.019129912876 | epot = -114.449993391252 | etot = -84.7943316977568 +742000 ekin = 14.9732300630273 | erot = 15.7356270066579 | epot = -113.890619494628 | etot = -83.181762424943 +743000 ekin = 14.4083614596627 | erot = 16.5554398771082 | epot = -113.280494362843 | etot = -82.3166930260719 +744000 ekin = 13.03898614748 | erot = 15.4061319404246 | epot = -112.634742954922 | etot = -84.1896248670175 +745000 ekin = 13.1381721908975 | erot = 14.6690692508061 | epot = -112.009444415089 | etot = -84.2022029733852 +746000 ekin = 13.0326251674368 | erot = 13.5725220329178 | epot = -111.333092273034 | etot = -84.7279450726797 +747000 ekin = 12.8821095039388 | erot = 12.0155935329808 | epot = -110.787633139541 | etot = -85.8899301026215 +748000 ekin = 12.9584427751653 | erot = 11.5383896235378 | epot = -110.394048001213 | etot = -85.8972156025098 +749000 ekin = 12.3400213550355 | erot = 10.5815921772998 | epot = -110.143265497353 | etot = -87.221651965018 +750000 ekin = 11.5393734324413 | erot = 10.9845533382395 | epot = -109.959563791501 | etot = -87.4356370208202 +751000 ekin = 10.9222252305684 | erot = 11.6128989794224 | epot = -109.949578832544 | etot = -87.4144546225531 +752000 ekin = 10.8238329042319 | erot = 10.0479136602577 | epot = -110.149993490078 | etot = -89.278246925588 +753000 ekin = 11.4962089358426 | erot = 9.58927029980097 | epot = -110.492110868259 | etot = -89.4066316326155 +754000 ekin = 11.6378196030486 | erot = 9.80908458276957 | epot = -110.821288821443 | etot = -89.3743846356246 +755000 ekin = 12.38505496023 | erot = 8.99090744479519 | epot = -111.249098590009 | etot = -89.8731361849842 +756000 ekin = 12.7731677402928 | erot = 9.77341945625968 | epot = -111.842275371625 | etot = -89.2956881750728 +757000 ekin = 12.8115161379076 | erot = 12.7795055261822 | epot = -112.510161341528 | etot = -86.9191396774381 +758000 ekin = 13.5020359203668 | erot = 14.4715401370259 | epot = -113.210435142659 | etot = -85.2368590852658 +759000 ekin = 13.2381945175707 | erot = 16.983701060954 | epot = -113.881228857596 | etot = -83.6593332790709 +760000 ekin = 13.3246669671446 | erot = 14.6963642691986 | epot = -114.560324803731 | etot = -86.5392935673879 +761000 ekin = 14.0784624928702 | erot = 14.2932107965424 | epot = -115.370367666941 | etot = -86.9986943775289 +762000 ekin = 14.7915513624397 | erot = 13.904714415853 | epot = -116.143777057633 | etot = -87.4475112793401 +763000 ekin = 15.2123522918624 | erot = 15.2465001915023 | epot = -116.81256893766 | etot = -86.3537164542953 +764000 ekin = 14.8052789359422 | erot = 16.1650390125407 | epot = -117.411346708376 | etot = -86.4410287598929 +765000 ekin = 15.5310091315323 | erot = 15.2812812493463 | epot = -117.982434585728 | etot = -87.1701442048491 +766000 ekin = 15.994350647252 | erot = 14.2761412052699 | epot = -118.562864469692 | etot = -88.2923726171706 +767000 ekin = 16.2653623244275 | erot = 13.7064523675545 | epot = -119.093242354204 | etot = -89.121427662222 +768000 ekin = 16.3947126291507 | erot = 14.7588954053121 | epot = -119.6036559285 | etot = -88.450047894037 +769000 ekin = 15.629652360566 | erot = 12.0886911958527 | epot = -119.97790024693 | etot = -92.2595566905108 +770000 ekin = 15.7806956095376 | erot = 12.2052577997901 | epot = -120.284346707973 | etot = -92.2983932986457 +771000 ekin = 16.6370376614557 | erot = 13.2528225497813 | epot = -120.446347401408 | etot = -90.5564871901711 +772000 ekin = 16.9996640417653 | erot = 12.0570296338132 | epot = -120.44856845661 | etot = -91.3918747810311 +773000 ekin = 16.9898540586523 | erot = 10.6185471059335 | epot = -120.369839005892 | etot = -92.7614378413063 +774000 ekin = 16.8919394319844 | erot = 9.77617810301849 | epot = -120.229185976585 | etot = -93.561068441582 +775000 ekin = 16.5524346521886 | erot = 10.4045168893084 | epot = -120.094649134474 | etot = -93.137697592977 +776000 ekin = 16.2101595715457 | erot = 11.2240534564775 | epot = -120.110452870025 | etot = -92.676239842002 +777000 ekin = 16.7785554550484 | erot = 10.1287514469566 | epot = -120.151810661078 | etot = -93.2445037590733 +778000 ekin = 17.1166911974141 | erot = 9.50157485152149 | epot = -120.313848313001 | etot = -93.6955822640657 +779000 ekin = 17.6889693237664 | erot = 9.32976665587914 | epot = -120.610167321774 | etot = -93.5914313421284 +780000 ekin = 17.9806088731003 | erot = 9.33508062594656 | epot = -120.940873026538 | etot = -93.6251835274909 +781000 ekin = 18.5993438310554 | erot = 10.627473857285 | epot = -121.148642480253 | etot = -91.9218247919125 +782000 ekin = 19.2641311336065 | erot = 11.1079291456411 | epot = -121.32487065963 | etot = -90.9528103803828 +783000 ekin = 20.2812434331 | erot = 8.23327550658308 | epot = -121.316369254064 | etot = -92.8018503143813 +784000 ekin = 20.9752118637556 | erot = 8.15469782183701 | epot = -121.272107440927 | etot = -92.1421977553348 +785000 ekin = 21.8924066799283 | erot = 7.70304666368148 | epot = -121.238520205958 | etot = -91.6430668623479 +786000 ekin = 21.7796096028903 | erot = 8.04220753044906 | epot = -121.159628332142 | etot = -91.3378111988023 +787000 ekin = 22.1195259314042 | erot = 6.8282785893581 | epot = -120.922313278572 | etot = -91.9745087578098 +788000 ekin = 21.3828517102018 | erot = 6.99007001840233 | epot = -120.69597980518 | etot = -92.3230580765763 +789000 ekin = 21.936131278614 | erot = 5.79811923390562 | epot = -120.340814667307 | etot = -92.6065641547875 +790000 ekin = 21.8385813428668 | erot = 4.72762778556262 | epot = -120.048164377261 | etot = -93.481955248832 +791000 ekin = 21.8319066908171 | erot = 5.39355344376339 | epot = -119.853156156477 | etot = -92.6276960218966 +792000 ekin = 21.0658428104221 | erot = 5.79436809250518 | epot = -119.743288386152 | etot = -92.8830774832244 +793000 ekin = 19.8199186658772 | erot = 5.82943748935814 | epot = -119.596178428627 | etot = -93.9468222733916 +794000 ekin = 19.7672847441192 | erot = 5.59633501272583 | epot = -119.475585853262 | etot = -94.111966096417 +795000 ekin = 18.6499050116789 | erot = 8.31430007281567 | epot = -119.285414166791 | etot = -92.3212090822962 +796000 ekin = 17.9363655678375 | erot = 9.507008126683 | epot = -119.093130917218 | etot = -91.6497572226971 +797000 ekin = 17.6195070538523 | erot = 11.5281197691252 | epot = -118.913703089804 | etot = -89.7660762668261 +798000 ekin = 16.7416832038213 | erot = 10.8230200177241 | epot = -118.592676023165 | etot = -91.0279728016191 +799000 ekin = 15.9683628681919 | erot = 10.5008188359403 | epot = -118.118213389297 | etot = -91.6490316851645 +800000 ekin = 15.8328009163475 | erot = 10.6678350162836 | epot = -117.620684456068 | etot = -91.1200485234368 +801000 ekin = 15.8815393666215 | erot = 11.8801796924214 | epot = -117.150405220342 | etot = -89.3886861612996 +802000 ekin = 15.2912046436652 | erot = 12.3681708297557 | epot = -116.682465911253 | etot = -89.0230904378323 +803000 ekin = 15.0644332574077 | erot = 13.4381207505363 | epot = -116.228148754426 | etot = -87.7255947464824 +804000 ekin = 14.8698392773217 | erot = 12.3545854788909 | epot = -115.807242252982 | etot = -88.582817496769 +805000 ekin = 14.2149826847359 | erot = 11.5366482534163 | epot = -115.507222545212 | etot = -89.7555916070598 +806000 ekin = 14.1074639425469 | erot = 11.0928417857839 | epot = -115.376020508432 | etot = -90.1757147801011 +807000 ekin = 14.113570534875 | erot = 10.7403809857074 | epot = -115.500754282591 | etot = -90.6468027620081 +808000 ekin = 14.8515656803556 | erot = 9.93484379441975 | epot = -115.742973376619 | etot = -90.9565639018439 +809000 ekin = 15.5106263974934 | erot = 9.46177919939148 | epot = -116.039589606039 | etot = -91.067184009154 +810000 ekin = 15.3650711677996 | erot = 10.9192101328555 | epot = -116.36001113323 | etot = -90.0757298325749 +811000 ekin = 15.6996079985536 | erot = 11.3353249327696 | epot = -116.659308700673 | etot = -89.6243757693493 +812000 ekin = 15.5955589758704 | erot = 9.77769038449703 | epot = -116.933632012428 | etot = -91.5603826520602 +813000 ekin = 15.7905106860366 | erot = 10.0769482126314 | epot = -117.121213114681 | etot = -91.2537542160133 +814000 ekin = 15.836943371153 | erot = 10.4725840830616 | epot = -117.242992703304 | etot = -90.9334652490891 +815000 ekin = 15.7798728273714 | erot = 10.270859520781 | epot = -117.464478160431 | etot = -91.4137458122788 +816000 ekin = 15.5108139706635 | erot = 9.81402764178317 | epot = -117.700565923965 | etot = -92.375724311518 +817000 ekin = 14.9505026726033 | erot = 12.6345228166784 | epot = -117.993099747899 | etot = -90.4080742586175 +818000 ekin = 15.1200903840887 | erot = 12.1447825805719 | epot = -118.351925084352 | etot = -91.0870521196916 +819000 ekin = 14.4311436258796 | erot = 12.6781303279808 | epot = -118.826174003248 | etot = -91.7169000493874 +820000 ekin = 13.5072356830853 | erot = 12.3586951787113 | epot = -119.259399926334 | etot = -93.3934690645378 +821000 ekin = 13.4519855490784 | erot = 13.635560178739 | epot = -119.686972219316 | etot = -92.5994264914982 +822000 ekin = 13.2612756217885 | erot = 12.828076715774 | epot = -120.107052971282 | etot = -94.0177006337199 +823000 ekin = 13.6566874959119 | erot = 12.8519595303742 | epot = -120.692147426794 | etot = -94.183500400508 +824000 ekin = 13.6549705792837 | erot = 13.7641831570978 | epot = -121.262313617144 | etot = -93.8431598807624 +825000 ekin = 13.9319007132007 | erot = 14.8682888426075 | epot = -121.845959741125 | etot = -93.045770185317 +826000 ekin = 14.2062841472185 | erot = 14.0474169899914 | epot = -122.317101839548 | etot = -94.0634007023385 +827000 ekin = 14.6726774871556 | erot = 14.3687000686378 | epot = -122.63996326646 | etot = -93.5985857106662 +828000 ekin = 14.954904414193 | erot = 12.1762478618103 | epot = -122.850502321156 | etot = -95.7193500451532 +829000 ekin = 15.8405253719071 | erot = 12.0065735120163 | epot = -123.014458934709 | etot = -95.167360050786 +830000 ekin = 16.3737927574426 | erot = 11.8470255390997 | epot = -123.203517144017 | etot = -94.982698847475 +831000 ekin = 17.0141828340646 | erot = 11.2463282353398 | epot = -123.352294850051 | etot = -95.0917837806466 +832000 ekin = 17.3349692010058 | erot = 10.0974853526763 | epot = -123.490699679036 | etot = -96.0582451253537 +833000 ekin = 17.6111288592833 | erot = 9.39186517389969 | epot = -123.666551367413 | etot = -96.6635573342296 +834000 ekin = 17.8993253229693 | erot = 9.24560386945977 | epot = -123.969738347961 | etot = -96.824809155532 +835000 ekin = 18.3602247479247 | erot = 9.79891209034335 | epot = -124.198813308332 | etot = -96.0396764700638 +836000 ekin = 18.964054173631 | erot = 11.4834158200508 | epot = -124.485950275745 | etot = -94.0384802820636 +837000 ekin = 19.161629252954 | erot = 10.2394617340205 | epot = -124.746605863583 | etot = -95.3455148766088 +838000 ekin = 19.1740945620472 | erot = 9.13223901034505 | epot = -125.035058601471 | etot = -96.7287250290788 +839000 ekin = 19.7505157589066 | erot = 9.63496380125181 | epot = -125.284451947216 | etot = -95.8989723870572 +840000 ekin = 20.1471792177468 | erot = 9.10187944827153 | epot = -125.534736495681 | etot = -96.2856778296631 +841000 ekin = 19.6027548002793 | erot = 8.52546960166535 | epot = -125.680127019133 | etot = -97.5519026171889 +842000 ekin = 19.4863854237829 | erot = 9.54974707904911 | epot = -125.695704153012 | etot = -96.6595716501799 +843000 ekin = 19.155026075008 | erot = 10.3127317669629 | epot = -125.588742330561 | etot = -96.12098448859 +844000 ekin = 18.7487380479702 | erot = 9.96785575488987 | epot = -125.34545235114 | etot = -96.6288585482803 +845000 ekin = 18.2331914387742 | erot = 9.53282016412031 | epot = -125.057985349926 | etot = -97.2919737470317 +846000 ekin = 18.5216298811579 | erot = 10.6765011499907 | epot = -124.75053142677 | etot = -95.5524003956219 +847000 ekin = 17.6129752038445 | erot = 11.1954358895151 | epot = -124.458389475805 | etot = -95.649978382445 +848000 ekin = 17.8418961529153 | erot = 13.3467675634966 | epot = -124.107460776295 | etot = -92.9187970598832 +849000 ekin = 17.0906867018798 | erot = 14.9412863530835 | epot = -123.797756965365 | etot = -91.7657839104019 +850000 ekin = 16.5565760771884 | erot = 16.3168424817122 | epot = -123.572248019221 | etot = -90.69882946032 +851000 ekin = 16.3630368263058 | erot = 17.241519847228 | epot = -123.335025531801 | etot = -89.7304688582673 +852000 ekin = 15.9752556062866 | erot = 17.7177869526889 | epot = -123.116884707468 | etot = -89.4238421484925 +853000 ekin = 15.8668361896513 | erot = 18.0092422853688 | epot = -122.872128188376 | etot = -88.9960497133555 +854000 ekin = 15.8229688728036 | erot = 18.0711771193 | epot = -122.5253434954 | etot = -88.6311975032962 +855000 ekin = 15.9585783329093 | erot = 18.7102931799029 | epot = -122.021344738748 | etot = -87.3524732259361 +856000 ekin = 15.6873864921224 | erot = 18.1729033343094 | epot = -121.461170358966 | etot = -87.6008805325342 +857000 ekin = 15.4166200885964 | erot = 18.1249802377734 | epot = -120.732895294045 | etot = -87.1912949676752 +858000 ekin = 15.920319634723 | erot = 17.2576511362215 | epot = -119.978117030039 | etot = -86.8001462590944 +859000 ekin = 15.8396762585139 | erot = 18.5696751038999 | epot = -119.31190868098 | etot = -84.9025573185659 +860000 ekin = 15.5827603182971 | erot = 18.7231746346669 | epot = -118.677135587555 | etot = -84.3712006345911 +861000 ekin = 15.1722766838704 | erot = 18.3361843793459 | epot = -118.024779075157 | etot = -84.5163180119404 +862000 ekin = 15.0094595057786 | erot = 18.888095695251 | epot = -117.561240138321 | etot = -83.6636849372913 +863000 ekin = 16.3992141495581 | erot = 19.0270095430012 | epot = -117.158995958539 | etot = -81.7327722659794 +864000 ekin = 17.0456638476167 | erot = 16.7973031691559 | epot = -116.781733582951 | etot = -82.9387665661782 +865000 ekin = 17.6056841777089 | erot = 14.0078111610621 | epot = -116.43066511917 | etot = -84.8171697803986 +866000 ekin = 17.9448372652699 | erot = 14.0693010157328 | epot = -116.126112398458 | etot = -84.1119741174554 +867000 ekin = 18.2732015455461 | erot = 13.244034526719 | epot = -115.888005802281 | etot = -84.3707697300162 +868000 ekin = 18.2849597704299 | erot = 12.9928912198279 | epot = -115.682028470573 | etot = -84.4041774803151 +869000 ekin = 17.7524383551921 | erot = 12.0043148955387 | epot = -115.581878837995 | etot = -85.8251255872641 +870000 ekin = 18.12155333597 | erot = 11.1888007724603 | epot = -115.508894436749 | etot = -86.1985403283188 +871000 ekin = 18.7002477332545 | erot = 11.3537342736374 | epot = -115.469320490239 | etot = -85.4153384833468 +872000 ekin = 18.3281851410687 | erot = 11.3049334382773 | epot = -115.522508538055 | etot = -85.8893899587089 +873000 ekin = 18.9326956575937 | erot = 11.6721180224957 | epot = -115.602256457199 | etot = -84.9974427771099 +874000 ekin = 18.8522970516783 | erot = 11.911050725311 | epot = -115.846744057966 | etot = -85.0833962809767 +875000 ekin = 18.4229796561767 | erot = 11.8729396239959 | epot = -116.074179417696 | etot = -85.7782601375235 +876000 ekin = 18.7082371539651 | erot = 12.516865025384 | epot = -116.343864328932 | etot = -85.1187621495826 +877000 ekin = 18.3022205400887 | erot = 13.6432909766226 | epot = -116.743995963962 | etot = -84.7984844472511 +878000 ekin = 18.6015825941817 | erot = 13.8971846266847 | epot = -117.366355702891 | etot = -84.867588482025 +879000 ekin = 17.9525634287373 | erot = 12.9414239809514 | epot = -118.014864660128 | etot = -87.120877250439 +880000 ekin = 18.3766039136358 | erot = 14.5500115107006 | epot = -118.764298269044 | etot = -85.8376828447072 +881000 ekin = 17.262513355404 | erot = 14.9536600733876 | epot = -119.565385720242 | etot = -87.3492122914507 +882000 ekin = 16.7762235931364 | erot = 14.5097084376052 | epot = -120.289225623202 | etot = -89.0032935924604 +883000 ekin = 15.8395576604101 | erot = 15.8361420619882 | epot = -120.824117258563 | etot = -89.148417536165 +884000 ekin = 15.5937774075175 | erot = 13.8227021338877 | epot = -121.099783610957 | etot = -91.6833040695522 +885000 ekin = 14.9813853737919 | erot = 13.3756451967454 | epot = -121.078780185378 | etot = -92.7217496148406 +886000 ekin = 14.5031068301856 | erot = 13.5060136353071 | epot = -120.843158893017 | etot = -92.8340384275241 +887000 ekin = 14.6650536360114 | erot = 13.7553660443201 | epot = -120.357347236274 | etot = -91.9369275559425 +888000 ekin = 14.1759873663133 | erot = 14.4716353583819 | epot = -119.759474461657 | etot = -91.1118517369617 +889000 ekin = 14.1111904475878 | erot = 12.7620258712917 | epot = -119.106732143149 | etot = -92.2335158242697 +890000 ekin = 13.5338966496054 | erot = 14.264867338732 | epot = -118.366576823951 | etot = -90.567812835614 +891000 ekin = 12.589910875445 | erot = 16.09351402541 | epot = -117.697261254063 | etot = -89.0138363532079 +892000 ekin = 12.367696657161 | erot = 14.8343112464362 | epot = -117.114979792313 | etot = -89.9129718887153 +893000 ekin = 11.8888199540295 | erot = 15.5619355677984 | epot = -116.569736465347 | etot = -89.1189809435189 +894000 ekin = 12.0695922005297 | erot = 14.1768659854505 | epot = -116.193015287478 | etot = -89.9465571014977 +895000 ekin = 12.0137012689767 | erot = 14.7176843341314 | epot = -116.049279411988 | etot = -89.3178938088798 +896000 ekin = 12.0457177984029 | erot = 15.0690385660324 | epot = -116.226063999879 | etot = -89.1113076354438 +897000 ekin = 11.9649944708071 | erot = 16.7585652239991 | epot = -116.547901475597 | etot = -87.8243417807911 +898000 ekin = 12.4125505791435 | erot = 16.0288167842045 | epot = -116.877747709982 | etot = -88.4363803466339 +899000 ekin = 12.7913647101517 | erot = 16.2599665436297 | epot = -117.22389856283 | etot = -88.1725673090489 +900000 ekin = 12.7213203733162 | erot = 15.9346879561939 | epot = -117.525910997654 | etot = -88.8699026681444 +901000 ekin = 13.3925140460675 | erot = 13.0898105027757 | epot = -117.79105806064 | etot = -91.3087335117963 +902000 ekin = 13.5974591701383 | erot = 12.6629036844613 | epot = -118.166495804444 | etot = -91.9061329498441 +903000 ekin = 13.8239248106963 | erot = 12.9097445050843 | epot = -118.503808290443 | etot = -91.7701389746622 +904000 ekin = 13.9003237222555 | erot = 12.7187951249901 | epot = -118.954435028969 | etot = -92.3353161817234 +905000 ekin = 13.8484759023217 | erot = 14.4414990804685 | epot = -119.555904078968 | etot = -91.2659290961777 +906000 ekin = 14.0709567230086 | erot = 17.1395182144883 | epot = -120.256597236867 | etot = -89.0461222993702 +907000 ekin = 13.0525497710419 | erot = 17.0435686835159 | epot = -120.833284821664 | etot = -90.7371663671067 +908000 ekin = 13.5011032375864 | erot = 17.4068087159159 | epot = -121.378539430815 | etot = -90.4706274773124 +909000 ekin = 13.0477752122483 | erot = 17.3551032189452 | epot = -121.944468320843 | etot = -91.5415898896497 +910000 ekin = 13.0734564213323 | erot = 17.7240098890034 | epot = -122.455605036845 | etot = -91.6581387265093 +911000 ekin = 12.9549554196173 | erot = 18.5309639253154 | epot = -122.885520670757 | etot = -91.3996013258247 +912000 ekin = 12.9071827432122 | erot = 19.3038132220738 | epot = -123.295755441277 | etot = -91.0847594759915 +913000 ekin = 12.873639651769 | erot = 17.6447968514768 | epot = -123.591389017518 | etot = -93.0729525142721 +914000 ekin = 13.2090327600462 | erot = 18.6146303397366 | epot = -123.77613155181 | etot = -91.9524684520271 +915000 ekin = 13.7372183863305 | erot = 16.6833035864293 | epot = -123.924888819256 | etot = -93.5043668464961 +916000 ekin = 13.3061011890743 | erot = 15.5577380665692 | epot = -124.029742172947 | etot = -95.1659029173032 +917000 ekin = 12.890908113948 | erot = 15.6377285599624 | epot = -124.171723385822 | etot = -95.6430867119113 +918000 ekin = 13.2538313269488 | erot = 15.4177757921272 | epot = -124.357165714437 | etot = -95.6855585953608 +919000 ekin = 14.0444948242936 | erot = 15.0452292964814 | epot = -124.576101947629 | etot = -95.4863778268544 +920000 ekin = 14.0410127504381 | erot = 13.9634869300633 | epot = -124.738136118335 | etot = -96.7336364378338 +921000 ekin = 14.1551987065811 | erot = 12.3941306059594 | epot = -125.088498782391 | etot = -98.5391694698508 +922000 ekin = 14.2276920732135 | erot = 15.0327547601353 | epot = -125.526288759493 | etot = -96.2658419261437 +923000 ekin = 14.3552438210034 | erot = 14.1363941405235 | epot = -126.12829028672 | etot = -97.6366523251935 +924000 ekin = 14.5041705296654 | erot = 15.9619253409903 | epot = -126.843033999763 | etot = -96.3769381291074 +925000 ekin = 14.5400944209119 | erot = 17.4997296566513 | epot = -127.507177319307 | etot = -95.4673532417434 +926000 ekin = 14.6046327805672 | erot = 17.1373142992145 | epot = -128.134692034914 | etot = -96.392744955132 +927000 ekin = 14.6215715719242 | erot = 16.8724972360635 | epot = -128.740987589665 | etot = -97.2469187816775 +928000 ekin = 14.6396595729414 | erot = 17.1396439909469 | epot = -129.209041498762 | etot = -97.4297379348733 +929000 ekin = 13.808814016571 | erot = 18.5482425791424 | epot = -129.59969540295 | etot = -97.2426388072368 +930000 ekin = 13.3703713100728 | erot = 18.6606507891562 | epot = -129.760150362545 | etot = -97.7291282633159 +931000 ekin = 13.1805297982085 | erot = 19.545741585529 | epot = -129.743156282366 | etot = -97.0168848986289 +932000 ekin = 13.2649592845646 | erot = 17.8574402167804 | epot = -129.645087354661 | etot = -98.5226878533157 +933000 ekin = 12.9607863802779 | erot = 16.307893445402 | epot = -129.63857938217 | etot = -100.36989955649 +934000 ekin = 12.4022727576482 | erot = 17.8774718578769 | epot = -129.637637094327 | etot = -99.3578924788016 +935000 ekin = 12.2995741285428 | erot = 14.8343045174739 | epot = -129.628654926379 | etot = -102.494776280362 +936000 ekin = 12.3522202641654 | erot = 13.1781575590471 | epot = -129.751598147133 | etot = -104.221220323921 +937000 ekin = 12.8178813976735 | erot = 13.3255184079132 | epot = -130.052677130556 | etot = -103.90927732497 +938000 ekin = 13.6621340607039 | erot = 15.3154449818888 | epot = -130.403259068065 | etot = -101.425680025473 +939000 ekin = 14.2055416406367 | erot = 15.7669887777399 | epot = -130.71799989098 | etot = -100.745469472603 +940000 ekin = 14.6172332568569 | erot = 15.1413456776972 | epot = -130.980505941845 | etot = -101.221927007291 +941000 ekin = 14.7993386129929 | erot = 12.9776335555139 | epot = -131.272247687568 | etot = -103.495275519061 +942000 ekin = 15.5335296614623 | erot = 14.077753507083 | epot = -131.64827113102 | etot = -102.036987962475 +943000 ekin = 15.8153674520153 | erot = 13.8900929959998 | epot = -132.104615249043 | etot = -102.399154801027 +944000 ekin = 15.995840679904 | erot = 13.2503963107949 | epot = -132.383467447975 | etot = -103.137230457276 +945000 ekin = 16.9506733718874 | erot = 13.0128057924875 | epot = -132.814341083772 | etot = -102.850861919398 +946000 ekin = 17.2683330453948 | erot = 12.2206111801736 | epot = -133.190147697266 | etot = -103.701203471697 +947000 ekin = 18.2654627390238 | erot = 12.607864411813 | epot = -133.437356622139 | etot = -102.564029471302 +948000 ekin = 18.9247564734275 | erot = 10.7958947548298 | epot = -133.491427845306 | etot = -103.770776617049 +949000 ekin = 19.0156199461051 | erot = 10.4720682695147 | epot = -133.362034264067 | etot = -103.874346048447 +950000 ekin = 18.6246087033182 | erot = 13.6364514367478 | epot = -133.04549769442 | etot = -100.784437554354 +951000 ekin = 18.6927083514433 | erot = 13.6661715172821 | epot = -132.47325327942 | etot = -100.114373410695 +952000 ekin = 18.3844441390729 | erot = 13.8860557825372 | epot = -131.51579451266 | etot = -99.2452945910494 +953000 ekin = 17.8871996339964 | erot = 15.3325866197267 | epot = -130.276129986655 | etot = -97.0563437329319 +954000 ekin = 16.8413865084877 | erot = 14.9334765987234 | epot = -128.903833142085 | etot = -97.1289700348742 +955000 ekin = 15.7491647284399 | erot = 13.5522552230972 | epot = -127.637147734617 | etot = -98.3357277830796 +956000 ekin = 15.0316123603932 | erot = 13.0118712405706 | epot = -126.594426180261 | etot = -98.5509425792974 +957000 ekin = 13.9511166207686 | erot = 12.8079283002139 | epot = -125.829517110607 | etot = -99.0704721896241 +958000 ekin = 13.3400958629755 | erot = 12.8632040396806 | epot = -125.202163021613 | etot = -98.9988631189573 +959000 ekin = 12.3250795668259 | erot = 12.4564269151362 | epot = -124.933673005766 | etot = -100.152166523804 +960000 ekin = 11.692935434419 | erot = 13.0608145327809 | epot = -124.894940531961 | etot = -100.141190564761 +961000 ekin = 11.1176175414437 | erot = 14.4883300738387 | epot = -124.970867463286 | etot = -99.3649198480031 +962000 ekin = 10.411109427009 | erot = 16.3322519853867 | epot = -125.234118963607 | etot = -98.4907575512117 +963000 ekin = 9.3402588646206 | erot = 16.0988706764342 | epot = -125.397678792901 | etot = -99.9585492518461 +964000 ekin = 9.16866022508975 | erot = 17.2216753836534 | epot = -125.348930629784 | etot = -98.9585950210411 +965000 ekin = 8.68918272510296 | erot = 17.3709063020777 | epot = -125.23288520793 | etot = -99.1727961807491 +966000 ekin = 8.81826896074676 | erot = 14.5745151863203 | epot = -125.032911211113 | etot = -101.640127064046 +967000 ekin = 8.9569030293131 | erot = 14.2045669524529 | epot = -124.84250103047 | etot = -101.681031048704 +968000 ekin = 9.54853320838666 | erot = 13.2723352951195 | epot = -124.74515666583 | etot = -101.924288162324 +969000 ekin = 9.4502437687464 | erot = 14.3945740263151 | epot = -124.682399280719 | etot = -100.837581485658 +970000 ekin = 9.21873366215398 | erot = 13.9996220324049 | epot = -124.744791785532 | etot = -101.526436090974 +971000 ekin = 9.99365012208013 | erot = 12.832841266649 | epot = -125.082193628276 | etot = -102.255702239547 +972000 ekin = 10.8531518844497 | erot = 10.1692890940719 | epot = -125.661646459223 | etot = -104.639205480702 +973000 ekin = 12.2157559658085 | erot = 10.8538801407932 | epot = -126.544527982808 | etot = -103.474891876206 +974000 ekin = 12.8260432549802 | erot = 10.3799360087168 | epot = -127.611569187676 | etot = -104.405589923979 +975000 ekin = 13.6580394236602 | erot = 11.9432331482014 | epot = -128.916385945886 | etot = -103.315113374025 +976000 ekin = 14.9533034244138 | erot = 13.0781940579022 | epot = -130.386531138976 | etot = -102.35503365666 +977000 ekin = 16.1302157200235 | erot = 11.728247443694 | epot = -131.809854533652 | etot = -103.951391369934 +978000 ekin = 17.4131006781175 | erot = 12.2883320926868 | epot = -133.127724933689 | etot = -103.426292162884 +979000 ekin = 18.3408340925242 | erot = 12.638307739685 | epot = -134.299556644019 | etot = -103.32041481181 +980000 ekin = 18.486099268637 | erot = 11.4553544827387 | epot = -135.258651277385 | etot = -105.31719752601 +981000 ekin = 18.3977271567707 | erot = 10.6940239109833 | epot = -135.863204035817 | etot = -106.771452968063 +982000 ekin = 18.264195125121 | erot = 11.8519030299459 | epot = -136.325677964425 | etot = -106.209579809358 +983000 ekin = 18.2336771349386 | erot = 11.5789339214239 | epot = -136.608013715885 | etot = -106.795402659523 +984000 ekin = 18.0795330780538 | erot = 10.8886569682827 | epot = -136.787086300594 | etot = -107.818896254257 +985000 ekin = 18.3215007661408 | erot = 11.1826156263063 | epot = -136.893675411741 | etot = -107.389559019294 +986000 ekin = 18.9278184735634 | erot = 10.2084663205533 | epot = -136.842552426241 | etot = -107.706267632124 +987000 ekin = 19.2070490323178 | erot = 10.3450839761618 | epot = -136.728820076786 | etot = -107.176687068307 +988000 ekin = 19.3393384968811 | erot = 13.1094542662134 | epot = -136.487574308696 | etot = -104.038781545602 +989000 ekin = 18.8692607694595 | erot = 10.804304167891 | epot = -136.128710512953 | etot = -106.455145575602 +990000 ekin = 19.1296994352489 | erot = 11.0871442087597 | epot = -135.566590211579 | etot = -105.349746567571 +991000 ekin = 19.2058799885993 | erot = 10.5863233864291 | epot = -134.828724859505 | etot = -105.036521484476 +992000 ekin = 18.6626052074925 | erot = 9.94438664060896 | epot = -134.114003323149 | etot = -105.507011475048 +993000 ekin = 18.2986732324755 | erot = 12.5751167790973 | epot = -133.457845849078 | etot = -102.584055837505 +994000 ekin = 18.9118804426949 | erot = 16.3587861176306 | epot = -132.884788625388 | etot = -97.6141220650621 +995000 ekin = 18.8780869759588 | erot = 14.201731801613 | epot = -132.323032403657 | etot = -99.243213626085 +996000 ekin = 19.0405880064438 | erot = 12.7388574752212 | epot = -131.843357344105 | etot = -100.06391186244 +997000 ekin = 18.2614854697624 | erot = 12.4531767028895 | epot = -131.423862770818 | etot = -100.709200598166 +998000 ekin = 17.4819080210013 | erot = 11.3300069724737 | epot = -130.959892229695 | etot = -102.14797723622 +999000 ekin = 17.0511128282761 | erot = 11.8922913066054 | epot = -130.533301683943 | etot = -101.589897549061 +1000000 ekin = 16.4176868113516 | erot = 10.505891115617 | epot = -130.086633390017 | etot = -103.163055463049 + 1000000 367.18625 -134.96443 4.8777959 -113.66895 -0.029625089 39304000 +Loop time of 17.8373 on 4 procs for 1000000 steps with 16 atoms + +Performance: 82.635 ns/day, 0.290 hours/ns, 56062.259 timesteps/s, 896.996 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.4709 | 7.3456 | 10.788 | 75.7 | 41.18 +Bond | 0.25222 | 0.29369 | 0.34982 | 7.2 | 1.65 +Neigh | 0.009763 | 0.0099055 | 0.010039 | 0.1 | 0.06 +Comm | 3.6693 | 7.3401 | 9.3552 | 81.3 | 41.15 +Output | 0.074481 | 0.079893 | 0.09183 | 2.5 | 0.45 +Modify | 1.0375 | 1.2928 | 1.4979 | 18.1 | 7.25 +Other | | 1.475 | | | 8.27 + +Nlocal: 4 ave 6 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 12 ave 14 max 10 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 26.25 ave 67 max 8 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 6.5625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:17 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 new file mode 100644 index 0000000000..0caf44b6d9 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 @@ -0,0 +1,71 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * oxdna.real +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv oxdna.real +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 oxdna.real +pair_coeff * * oxdna/hbond seqav oxdna.real +pair_coeff 1 4 oxdna/hbond seqav oxdna.real +pair_coeff 2 3 oxdna/hbond seqav oxdna.real +pair_coeff * * oxdna/xstk oxdna.real +pair_coeff * * oxdna/coaxstk oxdna.real + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..7a84803893 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8452930576477 | etot = -54.4566354061166 +Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414328 2.5690347 -71.23842 -0.031164648 39304000 +1000 ekin = 6.43820748574479 | erot = 17.3362209220524 | epot = -78.2310638156466 | etot = -54.4566354078494 +2000 ekin = 6.25962687713456 | erot = 17.7614973153003 | epot = -78.4777596014537 | etot = -54.4566354090188 +3000 ekin = 6.07700448778501 | erot = 18.0349390575316 | epot = -78.5685789546716 | etot = -54.456635409355 +4000 ekin = 5.8974424369014 | erot = 18.1444655563221 | epot = -78.4985434019985 | etot = -54.456635408775 +5000 ekin = 5.72921495795424 | erot = 18.0898135345449 | epot = -78.2756638999 | etot = -54.4566354074009 +6000 ekin = 5.58102962967708 | erot = 17.881890737865 | epot = -77.9195557730913 | etot = -54.4566354055493 +7000 ekin = 5.46083564262923 | erot = 17.5394365844241 | epot = -77.4569076305333 | etot = -54.45663540348 +8000 ekin = 5.37466374419903 | erot = 17.0860544650629 | epot = -76.9173536106644 | etot = -54.4566354014025 +9000 ekin = 5.32595754281569 | erot = 16.5482852541262 | epot = -76.3308781963659 | etot = -54.456635399424 +10000 ekin = 5.31554676342217 | erot = 15.954413846903 | epot = -75.7265960077926 | etot = -54.4566353974674 +11000 ekin = 5.34211698054867 | erot = 15.3332614944559 | epot = -75.132013870846 | etot = -54.4566353958413 +12000 ekin = 5.4028703847121 | erot = 14.711083423083 | epot = -74.5705892022628 | etot = -54.4566353944677 +13000 ekin = 5.49411526233304 | erot = 14.1110915850693 | epot = -74.0618422408422 | etot = -54.4566353934398 +14000 ekin = 5.61166305682735 | erot = 13.5517399019593 | epot = -73.6200383516251 | etot = -54.4566353928384 +15000 ekin = 5.75104953856985 | erot = 13.0453199784599 | epot = -73.2530049096301 | etot = -54.4566353926003 +16000 ekin = 5.90767197595959 | erot = 12.5986167018215 | epot = -72.9629240705716 | etot = -54.4566353927906 +17000 ekin = 6.07693584949005 | erot = 12.2121424091128 | epot = -72.7457136520755 | etot = -54.4566353934727 +18000 ekin = 6.25447802454937 | erot = 11.8809715590397 | epot = -72.5920849774634 | etot = -54.4566353938743 +19000 ekin = 6.43644156574384 | erot = 11.5970868983705 | epot = -72.4901638588709 | etot = -54.4566353947565 +20000 ekin = 6.61975078718414 | erot = 11.3493268347887 | epot = -72.425713017461 | etot = -54.4566353954882 +21000 ekin = 6.80231654537078 | erot = 11.1279852357805 | epot = -72.386937177108 | etot = -54.4566353959567 +22000 ekin = 6.9831066603949 | erot = 10.9264899080746 | epot = -72.3662319645787 | etot = -54.4566353961091 +23000 ekin = 7.16204136914421 | erot = 10.7423471683524 | epot = -72.3610239334525 | etot = -54.4566353959559 +24000 ekin = 7.33971202276034 | erot = 10.5772893708791 | epot = -72.3736367892022 | etot = -54.4566353955627 +25000 ekin = 7.51694389098066 | erot = 10.4366021288186 | epot = -72.4101814148955 | etot = -54.4566353950963 +26000 ekin = 7.69428547961004 | erot = 10.3277743414164 | epot = -72.4786952155962 | etot = -54.4566353945698 +27000 ekin = 7.87150355456813 | erot = 10.2597385959261 | epot = -72.5878775446635 | etot = -54.4566353941693 +28000 ekin = 8.04704621231786 | erot = 10.2410408314318 | epot = -72.7447224377789 | etot = -54.4566353940292 +29000 ekin = 8.21759311371839 | erot = 10.2782069424415 | epot = -72.9524354504287 | etot = -54.4566353942689 +30000 ekin = 8.37773815926491 | erot = 10.3742402092555 | epot = -73.2086137634984 | etot = -54.456635394978 +31000 ekin = 8.5199063606362 | erot = 10.5273635253434 | epot = -73.5039052821707 | etot = -54.4566353961911 +32000 ekin = 8.63465075757977 | erot = 10.7302372452279 | epot = -73.8215234006618 | etot = -54.4566353978541 +33000 ekin = 8.71148242170727 | erot = 10.9699568578568 | epot = -74.1380746793619 | etot = -54.4566353997978 +34000 ekin = 8.74030401673698 | erot = 11.2291118958906 | epot = -74.4260513143637 | etot = -54.4566354017361 +35000 ekin = 8.71331738120299 | erot = 11.4879439611373 | epot = -74.6578967456838 | etot = -54.4566354033435 +36000 ekin = 8.62700768065711 | erot = 11.7272655611848 | epot = -74.8109086460864 | etot = -54.4566354042445 +37000 ekin = 8.48360459165237 | erot = 11.9311379268697 | epot = -74.8713779230666 | etot = -54.4566354045445 +38000 ekin = 8.29146113848086 | erot = 12.0877506878432 | epot = -74.8358472300852 | etot = -54.4566354037611 +39000 ekin = 8.06413250091548 | erot = 12.1939343847315 | epot = -74.7147022878414 | etot = -54.4566354021944 +40000 ekin = 7.81835387769382 | erot = 12.2536662217391 | epot = -74.5286554998782 | etot = -54.4566354004452 +41000 ekin = 7.57154460494701 | erot = 12.2737017000962 | epot = -74.3018817037925 | etot = -54.4566353987493 +42000 ekin = 7.33953370634719 | erot = 12.2616149193725 | epot = -74.0577840229955 | etot = -54.4566353972758 +43000 ekin = 7.13480148719636 | erot = 12.225151124624 | epot = -73.8165880080345 | etot = -54.4566353962141 +44000 ekin = 6.96550034046731 | erot = 12.1705709864264 | epot = -73.5927067224915 | etot = -54.4566353955978 +45000 ekin = 6.83524619732669 | erot = 12.1023709627624 | epot = -73.3942525554551 | etot = -54.456635395366 +46000 ekin = 6.74354326448599 | erot = 12.0237258448777 | epot = -73.2239045047616 | etot = -54.456635395398 +47000 ekin = 6.68665553239008 | erot = 11.9373578617833 | epot = -73.0806487897222 | etot = -54.4566353955488 +48000 ekin = 6.6587160612366 | erot = 11.846339390239 | epot = -72.9616908473448 | etot = -54.4566353958692 +49000 ekin = 6.65288529208964 | erot = 11.7537905708822 | epot = -72.8633112588598 | etot = -54.456635395888 +50000 ekin = 6.66236602673449 | erot = 11.665645731731 | epot = -72.7846471541946 | etot = -54.4566353957291 +51000 ekin = 6.68111338468324 | erot = 11.5899588724776 | epot = -72.7277076525689 | etot = -54.4566353954081 +52000 ekin = 6.70418283073615 | erot = 11.5360342718571 | epot = -72.6968524975893 | etot = -54.456635394996 +53000 ekin = 6.72772596002091 | erot = 11.5133896479182 | epot = -72.6977510025407 | etot = -54.4566353946016 +54000 ekin = 6.74871529529379 | erot = 11.5307308739651 | epot = -72.7360815636092 | etot = -54.4566353943504 +55000 ekin = 6.76452000506484 | erot = 11.5943437358561 | epot = -72.8154991352817 | etot = -54.4566353943608 +56000 ekin = 6.77244089755462 | erot = 11.7063368897022 | epot = -72.9354131819766 | etot = -54.4566353947198 +57000 ekin = 6.76933125218943 | erot = 11.8641785052103 | epot = -73.0901451528759 | etot = -54.4566353954762 +58000 ekin = 6.75138787630661 | erot = 12.0602581117046 | epot = -73.2682813846362 | etot = -54.456635396625 +59000 ekin = 6.71417211137041 | erot = 12.2820346405452 | epot = -73.4528421500119 | etot = -54.4566353980963 +60000 ekin = 6.65291138937908 | erot = 12.5128606065824 | epot = -73.6224073957182 | etot = -54.4566353997567 +61000 ekin = 6.56310936735918 | erot = 12.7334757971162 | epot = -73.7532205658841 | etot = -54.4566354014088 +62000 ekin = 6.4414673896219 | erot = 12.9241153784064 | epot = -73.8222181708359 | etot = -54.4566354028076 +63000 ekin = 6.28706349170015 | erot = 13.0670025811129 | epot = -73.810701476737 | etot = -54.456635403924 +64000 ekin = 6.10266894647869 | erot = 13.1477550766291 | epot = -73.7070594271612 | etot = -54.4566354040534 +65000 ekin = 5.89591961177536 | erot = 13.159243189225 | epot = -73.5117982043027 | etot = -54.4566354033024 +66000 ekin = 5.67987986272269 | erot = 13.1031941166757 | epot = -73.2397093810288 | etot = -54.4566354016304 +67000 ekin = 5.47247153600003 | erot = 12.989279234259 | epot = -72.9183861696828 | etot = -54.4566353994238 +68000 ekin = 5.29472138366934 | erot = 12.8325717552519 | epot = -72.5839285358223 | etot = -54.4566353969011 +69000 ekin = 5.16838664772545 | erot = 12.6515520795185 | epot = -72.2765741217863 | etot = -54.4566353945424 +70000 ekin = 5.11229587755514 | erot = 12.4645483617671 | epot = -72.0334796321543 | etot = -54.456635392832 +71000 ekin = 5.13861822273185 | erot = 12.2861550396877 | epot = -71.8814086546626 | etot = -54.456635392243 +72000 ekin = 5.2491977626994 | erot = 12.1240996085004 | epot = -71.8299327640264 | etot = -54.4566353928266 +73000 ekin = 5.43492595011745 | erot = 11.9780482590895 | epot = -71.8696096036143 | etot = -54.4566353944073 +74000 ekin = 5.67784516722635 | erot = 11.8411405072589 | epot = -71.9756210710801 | etot = -54.4566353965948 +75000 ekin = 5.95413179780696 | erot = 11.7025554045187 | epot = -72.1133226012198 | etot = -54.4566353988942 +76000 ekin = 6.23821902238384 | erot = 11.550835238765 | epot = -72.2456896619949 | etot = -54.456635400846 +77000 ekin = 6.50672473640332 | erot = 11.3769509006249 | epot = -72.3403110391631 | etot = -54.4566354021349 +78000 ekin = 6.74134494190867 | erot = 11.1763190057829 | epot = -72.3742993503321 | etot = -54.4566354026406 +79000 ekin = 6.93029998725147 | erot = 10.9493831098248 | epot = -72.3363184995039 | etot = -54.4566354024276 +80000 ekin = 7.06837455802669 | erot = 10.7008607206279 | epot = -72.2258706803373 | etot = -54.4566354016827 +81000 ekin = 7.15592612862585 | erot = 10.4381578436614 | epot = -72.05071937292 | etot = -54.4566354006327 +82000 ekin = 7.19737523755897 | erot = 10.1696204752438 | epot = -71.8236311122793 | etot = -54.4566353994766 +83000 ekin = 7.19964138072357 | erot = 9.90319185133895 | epot = -71.559468630406 | etot = -54.4566353983435 +84000 ekin = 7.17082378076055 | erot = 9.64576283606949 | epot = -71.2732220141216 | etot = -54.4566353972916 +85000 ekin = 7.11924100547637 | erot = 9.40319183444012 | epot = -70.9790682362424 | etot = -54.4566353963259 +86000 ekin = 7.05280646949636 | erot = 9.18075710620515 | epot = -70.6901989711303 | etot = -54.4566353954288 +87000 ekin = 6.97865213852011 | erot = 8.98373783121374 | epot = -70.4190253643139 | etot = -54.45663539458 +88000 ekin = 6.9029074524998 | erot = 8.8178750532503 | epot = -70.1774178995232 | etot = -54.4566353937731 +89000 ekin = 6.83056643684682 | erot = 8.68957621789659 | epot = -69.9767780477612 | etot = -54.4566353930177 +90000 ekin = 6.76540803039367 | erot = 8.6058366061046 | epot = -69.8278800288353 | etot = -54.456635392337 +91000 ekin = 6.70995822419681 | erot = 8.57392290473256 | epot = -69.7405165206917 | etot = -54.4566353917624 +92000 ekin = 6.66549387606452 | erot = 8.60089293174941 | epot = -69.7230221991425 | etot = -54.4566353913285 +93000 ekin = 6.63209392240901 | erot = 8.69302362042091 | epot = -69.7817529338986 | etot = -54.4566353910687 +94000 ekin = 6.6087387957867 | erot = 8.85520324232614 | epot = -69.9205774291257 | etot = -54.4566353910128 +95000 ekin = 6.5934554231299 | erot = 9.08998001249973 | epot = -70.1400708268608 | etot = -54.4566353912311 +96000 ekin = 6.58349816402809 | erot = 9.39670336712944 | epot = -70.4368369228354 | etot = -54.4566353916779 +97000 ekin = 6.57557086190993 | erot = 9.7723203542983 | epot = -70.8045266085995 | etot = -54.4566353923912 +98000 ekin = 6.56607746070853 | erot = 10.2103280886839 | epot = -71.233040942761 | etot = -54.4566353933686 +99000 ekin = 6.55139785883141 | erot = 10.700518875157 | epot = -71.7085521285789 | etot = -54.4566353945905 +100000 ekin = 6.52819744721324 | erot = 11.2290265012434 | epot = -72.2138593444663 | etot = -54.4566353960097 +101000 ekin = 6.49377694354442 | erot = 11.778744418072 | epot = -72.7291567591596 | etot = -54.4566353975432 +102000 ekin = 6.44645975182924 | erot = 12.3302092947474 | epot = -73.2333044456467 | etot = -54.4566353990701 +103000 ekin = 6.38599188040475 | erot = 12.8629861678417 | epot = -73.7056134486881 | etot = -54.4566354004416 +104000 ekin = 6.31389917689188 | erot = 13.3574827218747 | epot = -74.1280173002654 | etot = -54.4566354014988 +105000 ekin = 6.23372050746404 | erot = 13.7969365030789 | epot = -74.4872924127827 | etot = -54.4566354022397 +106000 ekin = 6.15161195850931 | erot = 14.1683082609505 | epot = -74.7765556218299 | etot = -54.45663540237 +107000 ekin = 6.07599644252674 | erot = 14.4651582362835 | epot = -74.9977900809679 | etot = -54.4566354021577 +108000 ekin = 6.01224980359744 | erot = 14.6879762973639 | epot = -75.1568615023395 | etot = -54.4566354013782 +109000 ekin = 5.96718055298343 | erot = 14.8435302087046 | epot = -75.2673461618523 | etot = -54.4566354001642 +110000 ekin = 5.94906585806739 | erot = 14.9433946245219 | epot = -75.3490958813021 | etot = -54.4566353987129 +111000 ekin = 5.96692254396596 | erot = 15.0017732632798 | epot = -75.4253312044835 | etot = -54.4566353972378 +112000 ekin = 6.02963894580686 | erot = 15.0332002745137 | epot = -75.5194746162464 | etot = -54.4566353959258 +113000 ekin = 6.14472749189881 | erot = 15.0506190089295 | epot = -75.6519818961823 | etot = -54.456635395354 +114000 ekin = 6.31294119125893 | erot = 15.0641400294536 | epot = -75.8337166157274 | etot = -54.4566353950148 +115000 ekin = 6.53170723497726 | erot = 15.0810976270015 | epot = -76.0694402570575 | etot = -54.4566353950787 +116000 ekin = 6.79565473868378 | erot = 15.1058873747025 | epot = -76.3581775089288 | etot = -54.4566353955425 +117000 ekin = 7.09589353296915 | erot = 15.1399747310401 | epot = -76.6925036604113 | etot = -54.4566353964021 +118000 ekin = 7.42010913176814 | erot = 15.1818878453243 | epot = -77.0586323747378 | etot = -54.4566353976454 +119000 ekin = 7.75291308545885 | erot = 15.2271156041089 | epot = -77.436664088802 | etot = -54.4566353992342 +120000 ekin = 8.07655694001114 | erot = 15.2680755527864 | epot = -77.8012678938754 | etot = -54.4566354010778 +121000 ekin = 8.37209283452514 | erot = 15.2944252034468 | epot = -78.1231534409902 | etot = -54.4566354030182 +122000 ekin = 8.62097203571359 | erot = 15.2939565964172 | epot = -78.3715640369608 | etot = -54.45663540483 +123000 ekin = 8.80691805373849 | erot = 15.2541302313802 | epot = -78.5176836913811 | etot = -54.4566354062624 +124000 ekin = 8.91774775140848 | erot = 15.1640393169121 | epot = -78.5384224754137 | etot = -54.4566354070931 +125000 ekin = 8.94673865107599 | erot = 15.0163758445777 | epot = -78.4197499028408 | etot = -54.4566354071871 +126000 ekin = 8.89353504113546 | erot = 14.8103810343862 | epot = -78.1605514820978 | etot = -54.4566354065761 +127000 ekin = 8.76295715660914 | erot = 14.5505246086874 | epot = -77.7701171706756 | etot = -54.4566354053791 +128000 ekin = 8.56412338279211 | erot = 14.2447148868085 | epot = -77.2654736732317 | etot = -54.456635403631 +129000 ekin = 8.30999977775241 | erot = 13.9056008475438 | epot = -76.6722360268308 | etot = -54.4566354015347 +130000 ekin = 8.01598983357869 | erot = 13.5489784634635 | epot = -76.0216036963406 | etot = -54.4566353992984 +131000 ekin = 7.69860752663267 | erot = 13.191973628217 | epot = -75.3472165519593 | etot = -54.4566353971097 +132000 ekin = 7.37433696937952 | erot = 12.8512990204963 | epot = -74.682271384997 | etot = -54.4566353951211 +133000 ekin = 7.05872362614925 | erot = 12.5417941515422 | epot = -74.0571531711344 | etot = -54.4566353934429 +134000 ekin = 6.76570888198983 | erot = 12.2753542959273 | epot = -73.4976985700582 | etot = -54.4566353921411 +135000 ekin = 6.50719363731297 | erot = 12.0602549647526 | epot = -73.0240839933233 | etot = -54.4566353912577 +136000 ekin = 6.29279008475018 | erot = 11.9007669358432 | epot = -72.6501924113932 | etot = -54.4566353907998 +137000 ekin = 6.1297097827656 | erot = 11.797057630299 | epot = -72.3834028038282 | etot = -54.4566353907636 +138000 ekin = 6.02274351233274 | erot = 11.7455123962494 | epot = -72.2248912997163 | etot = -54.4566353911342 +139000 ekin = 5.97430404723505 | erot = 11.7390412107215 | epot = -72.1699806498505 | etot = -54.456635391894 +140000 ekin = 5.98449840319398 | erot = 11.7661921151461 | epot = -72.2073259113408 | etot = -54.4566353930008 +141000 ekin = 6.05122402382853 | erot = 11.8123445028326 | epot = -72.3202039210611 | etot = -54.4566353944 +142000 ekin = 6.17031735772835 | erot = 11.860441511122 | epot = -72.4873942648628 | etot = -54.4566353960124 +143000 ekin = 6.33577810129533 | erot = 11.8919671618459 | epot = -72.6843806606519 | etot = -54.4566353975106 +144000 ekin = 6.5400911832184 | erot = 11.8891339130634 | epot = -72.8858604955073 | etot = -54.4566353992254 +145000 ekin = 6.7746586664194 | erot = 11.8352952468181 | epot = -73.0665893139994 | etot = -54.4566354007619 +146000 ekin = 7.03032727827686 | erot = 11.7160091899344 | epot = -73.2029718703323 | etot = -54.456635402121 +147000 ekin = 7.29660189209642 | erot = 11.5221059419086 | epot = -73.2753432368926 | etot = -54.4566354028876 +148000 ekin = 7.56407690493304 | erot = 11.2503448019254 | epot = -73.2710571099655 | etot = -54.4566354031071 +149000 ekin = 7.82544292003207 | erot = 10.9039979828621 | epot = -73.1860763056619 | etot = -54.4566354027677 +150000 ekin = 8.07517324147418 | erot = 10.4929858681079 | epot = -73.0247945114893 | etot = -54.4566354019072 +151000 ekin = 8.30975251519227 | erot = 10.0330103746793 | epot = -72.7993982905126 | etot = -54.4566354006411 +152000 ekin = 8.52766332329262 | erot = 9.54393934171969 | epot = -72.5282380641322 | etot = -54.4566353991199 +153000 ekin = 8.72913641124913 | erot = 9.04783809538959 | epot = -72.2336099041494 | etot = -54.4566353975106 +154000 ekin = 8.91570927168975 | erot = 8.56693447900063 | epot = -71.9392791466627 | etot = -54.4566353959723 +155000 ekin = 9.08966068414512 | erot = 8.12178607637931 | epot = -71.6680821551646 | etot = -54.4566353946402 +156000 ekin = 9.25339893961253 | erot = 7.72982624258095 | epot = -71.4398605758094 | etot = -54.4566353936159 +157000 ekin = 9.40888952795375 | erot = 7.40436483126651 | epot = -71.2698897521795 | etot = -54.4566353929592 +158000 ekin = 9.5571792388578 | erot = 7.15403664791566 | epot = -71.1678512794925 | etot = -54.456635392719 +159000 ekin = 9.69792111012153 | erot = 6.98265633604475 | epot = -71.1372128390505 | etot = -54.4566353928842 +160000 ekin = 9.82919776336752 | erot = 6.88943769583961 | epot = -71.1752708526347 | etot = -54.4566353934276 +161000 ekin = 9.94745815557448 | erot = 6.8695239744895 | epot = -71.2736175243542 | etot = -54.4566353942902 +162000 ekin = 10.0476105552154 | erot = 6.9148102338052 | epot = -71.4190561844078 | etot = -54.4566353953872 +163000 ekin = 10.1232836123728 | erot = 7.01503930069488 | epot = -71.5949583096737 | etot = -54.4566353966061 +164000 ekin = 10.1672576282715 | erot = 7.15913239145111 | epot = -71.7830254175365 | etot = -54.4566353978139 +165000 ekin = 10.1720616886924 | erot = 7.33667115267699 | epot = -71.9653682402348 | etot = -54.4566353988654 +166000 ekin = 10.130718189882 | erot = 7.53939136045688 | epot = -72.1267449499592 | etot = -54.4566353996203 +167000 ekin = 10.0375906740833 | erot = 7.76248640952837 | epot = -72.2567124835719 | etot = -54.4566353999602 +168000 ekin = 9.88925393885932 | erot = 8.00550722627944 | epot = -72.3513965649499 | etot = -54.4566353998111 +169000 ekin = 9.68526445659958 | erot = 8.27264999921095 | epot = -72.4145498549766 | etot = -54.4566353991661 +170000 ekin = 9.42867794111905 | erot = 8.57229328100177 | epot = -72.4576066202142 | etot = -54.4566353980934 +171000 ekin = 9.12616910816985 | erot = 8.91577619747958 | epot = -72.4985807023847 | etot = -54.4566353967353 +172000 ekin = 8.78767440912354 | erot = 9.31557620898523 | epot = -72.5598860133921 | etot = -54.4566353952833 +173000 ekin = 8.4308902629603 | erot = 9.78404466318918 | epot = -72.6715703175844 | etot = -54.4566353914349 +174000 ekin = 8.08808636305844 | erot = 10.330351924278 | epot = -72.8750736787358 | etot = -54.4566353913993 +175000 ekin = 7.76683289792752 | erot = 10.9528766887196 | epot = -73.1763449782723 | etot = -54.4566353916252 +176000 ekin = 7.47165533673879 | erot = 11.6455953906608 | epot = -73.5738861195206 | etot = -54.456635392121 +177000 ekin = 7.20644207982112 | erot = 12.3989755240462 | epot = -74.0620529967131 | etot = -54.4566353928457 +178000 ekin = 6.974264785072 | erot = 13.2002588275757 | epot = -74.6311590065932 | etot = -54.4566353939455 +179000 ekin = 6.77739061781459 | erot = 14.034248956954 | epot = -75.2682749696791 | etot = -54.4566353949105 +180000 ekin = 6.61743414637729 | erot = 14.8862774181217 | epot = -75.9603469603612 | etot = -54.4566353958622 +181000 ekin = 6.49561144162321 | erot = 15.7407037445572 | epot = -76.6929505832098 | etot = -54.4566353970295 +182000 ekin = 6.41305807095974 | erot = 16.5823414720904 | epot = -77.4520349408826 | etot = -54.4566353978324 +183000 ekin = 6.37104675400492 | erot = 17.3988622631936 | epot = -78.2265444157012 | etot = -54.4566353985027 +184000 ekin = 6.37106698283056 | erot = 18.1794275278873 | epot = -79.0071299097852 | etot = -54.4566353990674 +185000 ekin = 6.41462378113363 | erot = 18.9143606927346 | epot = -79.7856198734752 | etot = -54.456635399607 +186000 ekin = 6.50261133383222 | erot = 19.594459796067 | epot = -80.5537065301622 | etot = -54.456635400263 +187000 ekin = 6.63422049770368 | erot = 20.2099561332676 | epot = -81.3008120321885 | etot = -54.4566354012172 +188000 ekin = 6.80553106495261 | erot = 20.7492823612707 | epot = -82.0114488288671 | etot = -54.4566354026438 +189000 ekin = 7.00817768191868 | erot = 21.1980708186845 | epot = -82.6628839052196 | etot = -54.4566354046164 +190000 ekin = 7.22864796075227 | erot = 21.5390297894768 | epot = -83.2243131572579 | etot = -54.4566354070288 +191000 ekin = 7.44767622618309 | erot = 21.7493732842278 | epot = -83.6536849211036 | etot = -54.4566354106927 +192000 ekin = 7.64121438364656 | erot = 21.8048177890285 | epot = -83.9026675850786 | etot = -54.4566354124035 +193000 ekin = 7.78824892260135 | erot = 21.6992058928577 | epot = -83.9440902285495 | etot = -54.4566354130904 +194000 ekin = 7.87254337485893 | erot = 21.4376021938463 | epot = -83.7667809811825 | etot = -54.4566354124772 +195000 ekin = 7.88497345911822 | erot = 21.0375935324407 | epot = -83.3792024018217 | etot = -54.4566354102629 +196000 ekin = 7.82453658225029 | erot = 20.5298119321328 | epot = -82.8109839217733 | etot = -54.4566354073902 +197000 ekin = 7.69767210841892 | erot = 19.9508117348117 | epot = -82.1051192473244 | etot = -54.4566354040938 +198000 ekin = 7.51634139122171 | erot = 19.3371432855414 | epot = -81.3101200775114 | etot = -54.4566354007483 +199000 ekin = 7.29564803023476 | erot = 18.7233240020312 | epot = -80.4756074302768 | etot = -54.4566353980108 +200000 ekin = 7.05166010690528 | erot = 18.1350524779765 | epot = -79.6433479808066 | etot = -54.4566353959248 +201000 ekin = 6.79981173468669 | erot = 17.5880304600562 | epot = -78.8444775892921 | etot = -54.4566353945492 +202000 ekin = 6.55389933641572 | erot = 17.0888778993458 | epot = -78.0994126296097 | etot = -54.4566353938482 +203000 ekin = 6.32553919621666 | erot = 16.6360378263834 | epot = -77.4182124163434 | etot = -54.4566353937433 +204000 ekin = 6.12389632660999 | erot = 16.221171795851 | epot = -76.8017035165982 | etot = -54.4566353941373 +205000 ekin = 5.95555200640865 | erot = 15.8307416505747 | epot = -76.2429290519105 | etot = -54.4566353949271 +206000 ekin = 5.82446904491665 | erot = 15.4476864597757 | epot = -75.7287909006854 | etot = -54.456635395993 +207000 ekin = 5.73208912867472 | erot = 15.0532400346064 | epot = -75.2419645604691 | etot = -54.4566353971881 +208000 ekin = 5.67762302906586 | erot = 14.6289641823334 | epot = -74.7632226097333 | etot = -54.4566353983341 +209000 ekin = 5.65855387682243 | erot = 14.1589879691225 | epot = -74.2741772451824 | etot = -54.4566353992374 +210000 ekin = 5.67127672991725 | erot = 13.6322671582814 | epot = -73.7601792879283 | etot = -54.4566353997296 +211000 ekin = 5.71170069345446 | erot = 13.0444908839479 | epot = -73.2128269771113 | etot = -54.456635399709 +212000 ekin = 5.77562712092918 | erot = 12.3991887587334 | epot = -72.6314512788358 | etot = -54.4566353991733 +213000 ekin = 5.85883014811268 | erot = 11.7077170437804 | epot = -72.0231825901061 | etot = -54.456635398213 +214000 ekin = 5.95693715945621 | erot = 10.9880856586527 | epot = -71.4016582150861 | etot = -54.4566353969771 +215000 ekin = 6.06530009270273 | erot = 10.2628764798217 | epot = -70.7848119681606 | etot = -54.4566353956361 +216000 ekin = 6.17899119913878 | erot = 9.55666412395529 | epot = -70.1922907174477 | etot = -54.4566353943536 +217000 ekin = 6.29291855291586 | erot = 8.89336715125219 | epot = -69.64292109744 | etot = -54.4566353932719 +218000 ekin = 6.40196857726006 | erot = 8.29389599676029 | epot = -69.1524999665188 | etot = -54.4566353924985 +219000 ekin = 6.50110173408261 | erot = 7.77437623954087 | epot = -68.7321133657201 | etot = -54.4566353920966 +220000 ekin = 6.58540342133091 | erot = 7.34511996775883 | epot = -68.3871587811671 | etot = -54.4566353920774 +221000 ekin = 6.65014690325897 | erot = 7.01039395844385 | epot = -68.1171762541011 | etot = -54.4566353923982 +222000 ekin = 6.69092576193417 | erot = 6.76891043700557 | epot = -67.9164715919184 | etot = -54.4566353929786 +223000 ekin = 6.70387621884996 | erot = 6.61487073126029 | epot = -67.77538234382 | etot = -54.4566353937098 +224000 ekin = 6.6859658221945 | erot = 6.53933741261809 | epot = -67.6819386292908 | etot = -54.4566353944782 +225000 ekin = 6.63529509868518 | erot = 6.53169516027476 | epot = -67.6236256540922 | etot = -54.4566353951323 +226000 ekin = 6.55134622983674 | erot = 6.58124861354781 | epot = -67.5892302390912 | etot = -54.4566353957066 +227000 ekin = 6.43512582373462 | erot = 6.6778633909886 | epot = -67.5696246108205 | etot = -54.4566353960973 +228000 ekin = 6.28919825971956 | erot = 6.81242105498751 | epot = -67.5582547110045 | etot = -54.4566353962974 +229000 ekin = 6.11758034386912 | erot = 6.97737322344776 | epot = -67.5515889636427 | etot = -54.4566353963259 +230000 ekin = 5.92553219663261 | erot = 7.1666772772129 | epot = -67.5488448700593 | etot = -54.4566353962138 +231000 ekin = 5.71928874368776 | erot = 7.37558258297039 | epot = -67.5515067226485 | etot = -54.4566353959904 +232000 ekin = 5.50576904745089 | erot = 7.60029005185252 | epot = -67.5626944950135 | etot = -54.4566353957101 +233000 ekin = 5.29228522016845 | erot = 7.83763848257108 | epot = -67.5865590981304 | etot = -54.4566353953909 +234000 ekin = 5.08626778915082 | erot = 8.0849723575554 | epot = -67.627875541769 | etot = -54.4566353950628 +235000 ekin = 4.89496149390685 | erot = 8.33993380345756 | epot = -67.6915306921237 | etot = -54.4566353947593 +236000 ekin = 4.725107662887 | erot = 8.60023942152078 | epot = -67.7819824789196 | etot = -54.4566353945118 +237000 ekin = 4.58266891059204 | erot = 8.863520450285 | epot = -67.9028247552286 | etot = -54.4566353943516 +238000 ekin = 4.47254352856373 | erot = 9.12714914792354 | epot = -68.0563280707913 | etot = -54.456635394304 +239000 ekin = 4.39832589608058 | erot = 9.38815494537381 | epot = -68.2431162358326 | etot = -54.4566353943782 +240000 ekin = 4.36214482372772 | erot = 9.64329675760556 | epot = -68.4620769758964 | etot = -54.4566353945632 +241000 ekin = 4.36460414736016 | erot = 9.88932905774899 | epot = -68.7105685999353 | etot = -54.4566353948261 +242000 ekin = 4.40483557566032 | erot = 10.123401279054 | epot = -68.9848722498437 | etot = -54.4566353951294 +243000 ekin = 4.48065587113318 | erot = 10.3436288280301 | epot = -69.2809200945657 | etot = -54.4566353954024 +244000 ekin = 4.58880538052794 | erot = 10.5497091929702 | epot = -69.5951499691048 | etot = -54.4566353956067 +245000 ekin = 4.72523059106075 | erot = 10.7433050692471 | epot = -69.925171056014 | etot = -54.4566353957062 +246000 ekin = 4.88536596035895 | erot = 10.9281953102942 | epot = -70.2701966663515 | etot = -54.4566353956983 +247000 ekin = 5.06437032892622 | erot = 11.1100753168529 | epot = -70.6310810413878 | etot = -54.4566353956087 +248000 ekin = 5.2572803931489 | erot = 11.2959779038021 | epot = -71.0098936924448 | etot = -54.4566353954938 +249000 ekin = 5.4590578306858 | erot = 11.4933498885016 | epot = -71.4090431146237 | etot = -54.4566353954363 +250000 ekin = 5.6645272689396 | erot = 11.7088807610481 | epot = -71.8300434255194 | etot = -54.4566353955318 +251000 ekin = 5.86822964772049 | erot = 11.9472357725875 | epot = -72.2721008161787 | etot = -54.4566353958707 +252000 ekin = 6.06424926084265 | erot = 12.2098996244356 | epot = -72.7307842817964 | etot = -54.4566353965181 +253000 ekin = 6.24611969949079 | erot = 12.4943889560454 | epot = -73.1971440530269 | etot = -54.4566353974907 +254000 ekin = 6.4068657770421 | erot = 12.7940520504516 | epot = -73.6575532262015 | etot = -54.4566353987078 +255000 ekin = 6.53934545678292 | erot = 13.0988013252432 | epot = -74.0947821820346 | etot = -54.4566354000085 +256000 ekin = 6.63702718994521 | erot = 13.3967890648194 | epot = -74.4904516559583 | etot = -54.4566354011937 +257000 ekin = 6.69481406277413 | erot = 13.676395236133 | epot = -74.8278447009719 | etot = -54.4566354020648 +258000 ekin = 6.70987363015967 | erot = 13.9283274305685 | epot = -75.0948364631916 | etot = -54.4566354024634 +259000 ekin = 6.68224111902895 | erot = 14.1473011903233 | epot = -75.2861777117026 | etot = -54.4566354023504 +260000 ekin = 6.6149121085381 | erot = 14.3326259136799 | epot = -75.4041734240351 | etot = -54.4566354018171 +261000 ekin = 6.51341628163524 | erot = 14.4874368525599 | epot = -75.4574885351826 | etot = -54.4566354009875 +262000 ekin = 6.38501100285347 | erot = 14.6175606151456 | epot = -75.459207018044 | etot = -54.4566354000449 +263000 ekin = 6.23771961613877 | erot = 14.7299444235434 | epot = -75.4242994388567 | etot = -54.4566353991745 +264000 ekin = 6.07941608333398 | erot = 14.8311371615597 | epot = -75.3671886433855 | etot = -54.4566353984918 +265000 ekin = 5.91710326790405 | erot = 14.926199726942 | epot = -75.2999383929275 | etot = -54.4566353980815 +266000 ekin = 5.75646622878407 | erot = 15.017979690906 | epot = -75.231081317672 | etot = -54.4566353979818 +267000 ekin = 5.60176709254115 | erot = 15.106656765002 | epot = -75.1650592557273 | etot = -54.4566353981841 +268000 ekin = 5.45614222906146 | erot = 15.189616158016 | epot = -75.1023937856933 | etot = -54.4566353986158 +269000 ekin = 5.32233940193201 | erot = 15.2616013239986 | epot = -75.0405761254131 | etot = -54.4566353994824 +270000 ekin = 5.20386526321306 | erot = 15.313412678491 | epot = -74.9739133416087 | etot = -54.4566353999047 +271000 ekin = 5.10636511575734 | erot = 15.3371670926589 | epot = -74.9001676083476 | etot = -54.4566353999314 +272000 ekin = 5.03883267753818 | erot = 15.3275595144062 | epot = -74.8230275914628 | etot = -54.4566353995184 +273000 ekin = 5.01408540358722 | erot = 15.2821242951832 | epot = -74.7528450973462 | etot = -54.4566353985758 +274000 ekin = 5.04781979148557 | erot = 15.2024861316973 | epot = -74.7069413204901 | etot = -54.4566353973072 +275000 ekin = 5.15587366097677 | erot = 15.0944379866221 | epot = -74.70694704358 | etot = -54.4566353959811 +276000 ekin = 5.35005421474681 | erot = 14.9659067954328 | epot = -74.7725964054904 | etot = -54.4566353953107 +277000 ekin = 5.63375697520957 | erot = 14.823836281555 | epot = -74.9142286522973 | etot = -54.4566353955328 +278000 ekin = 5.99906841359137 | erot = 14.6726954109903 | epot = -75.1283992213119 | etot = -54.4566353967302 +279000 ekin = 6.42677541448493 | erot = 14.5136733620313 | epot = -75.3970841751191 | etot = -54.4566353986028 +280000 ekin = 6.88949881397351 | erot = 14.3457690850598 | epot = -75.6919032996898 | etot = -54.4566354006565 +281000 ekin = 7.35667779023817 | erot = 14.1678579049843 | epot = -75.9811710982574 | etot = -54.4566354030349 +282000 ekin = 7.79883836993533 | erot = 13.9783154933866 | epot = -76.2337892675062 | etot = -54.4566354041843 +283000 ekin = 8.19321965983707 | erot = 13.7803017892201 | epot = -76.4301568535012 | etot = -54.456635404444 +284000 ekin = 8.52580258151993 | erot = 13.5821927274771 | epot = -76.5646307128671 | etot = -54.4566354038701 +285000 ekin = 8.79108509960225 | erot = 13.3960919484842 | epot = -76.6438124507659 | etot = -54.4566354026794 +286000 ekin = 8.99063008546271 | erot = 13.2361528285313 | epot = -76.6834183151731 | etot = -54.4566354011791 +287000 ekin = 9.13077921529744 | erot = 13.1164348721714 | epot = -76.7038494871523 | etot = -54.4566353996835 +288000 ekin = 9.22018153921085 | erot = 13.0487287839798 | epot = -76.7255457216523 | etot = -54.4566353984616 +289000 ekin = 9.26763004982218 | erot = 13.0407273170634 | epot = -76.7649927645828 | etot = -54.4566353976972 +290000 ekin = 9.28050533355007 | erot = 13.094833692554 | epot = -76.8319744235714 | etot = -54.4566353974674 +291000 ekin = 9.26393617617635 | erot = 13.2077741770249 | epot = -76.9283457509549 | etot = -54.4566353977536 +292000 ekin = 9.22062696895226 | erot = 13.3710137562639 | epot = -77.0482761236745 | etot = -54.4566353984584 +293000 ekin = 9.15118773751663 | erot = 13.5717951426594 | epot = -77.1796182796241 | etot = -54.4566353994481 +294000 ekin = 9.05474970264756 | erot = 13.7942987417177 | epot = -77.3056838449919 | etot = -54.4566354006267 +295000 ekin = 8.92966682643982 | erot = 14.0208093015831 | epot = -77.4071115298357 | etot = -54.4566354018128 +296000 ekin = 8.7741774127974 | erot = 14.233571023826 | epot = -77.4643838395654 | etot = -54.4566354029419 +297000 ekin = 8.58698226598697 | erot = 14.4154370340303 | epot = -77.4590547039531 | etot = -54.4566354039359 +298000 ekin = 8.36775865344638 | erot = 14.5506208496152 | epot = -77.3750149077777 | etot = -54.456635404716 +299000 ekin = 8.11762616774706 | erot = 14.6254987182126 | epot = -77.1997602911624 | etot = -54.4566354052028 +300000 ekin = 7.83954023620354 | erot = 14.6294629242916 | epot = -76.9256385658176 | etot = -54.4566354053225 +301000 ekin = 7.53854212204199 | erot = 14.5557510868048 | epot = -76.5509286138768 | etot = -54.45663540503 +302000 ekin = 7.22177736042479 | erot = 14.4020878566552 | epot = -76.0805006213996 | etot = -54.4566354043196 +303000 ekin = 6.89822321248548 | erot = 14.1709638782383 | epot = -75.5258224939627 | etot = -54.4566354032389 +304000 ekin = 6.57813083858624 | erot = 13.869444626723 | epot = -74.9042108671878 | etot = -54.4566354018786 +305000 ekin = 6.27226349854785 | erot = 13.5085175341593 | epot = -74.2374164330628 | etot = -54.4566354003557 +306000 ekin = 5.99106804508633 | erot = 13.1021011111619 | epot = -73.5498045550381 | etot = -54.4566353987898 +307000 ekin = 5.74393176217476 | erot = 12.6659083209143 | epot = -72.8664754803728 | etot = -54.4566353972837 +308000 ekin = 5.53864569893524 | erot = 12.2163535665821 | epot = -72.2116346614262 | etot = -54.4566353959089 +309000 ekin = 5.38113513069927 | erot = 11.7694200620306 | epot = -71.6071905875238 | etot = -54.4566353947939 +310000 ekin = 5.27545873877789 | erot = 11.3397497111436 | epot = -71.0718438437192 | etot = -54.4566353937978 +311000 ekin = 5.22395041073499 | erot = 10.9408344797135 | epot = -70.6214202834639 | etot = -54.4566353930154 +312000 ekin = 5.22743903848066 | erot = 10.5841016939956 | epot = -70.2681761249448 | etot = -54.4566353924685 +313000 ekin = 5.28546710256986 | erot = 10.2783241765307 | epot = -70.0204266712923 | etot = -54.4566353921918 +314000 ekin = 5.39643142780609 | erot = 10.0290048888872 | epot = -69.8820717089236 | etot = -54.4566353922303 +315000 ekin = 5.55762409515259 | erot = 9.83776650484665 | epot = -69.8520259926243 | etot = -54.4566353926251 +316000 ekin = 5.76519532362118 | erot = 9.70186120840598 | epot = -69.9236919254295 | etot = -54.4566353934023 +317000 ekin = 6.01409543293347 | erot = 9.61396213871344 | epot = -70.0846929662005 | etot = -54.4566353945536 +318000 ekin = 6.29807297065393 | erot = 9.562417609845 | epot = -70.3171259765173 | etot = -54.4566353960184 +319000 ekin = 6.60980622314066 | erot = 9.53213013021435 | epot = -70.5985717510309 | etot = -54.4566353976759 +320000 ekin = 6.94122281960071 | erot = 9.50614507367243 | epot = -70.9040032926193 | etot = -54.4566353993461 +321000 ekin = 7.28401648903376 | erot = 9.46788297195031 | epot = -71.208534861796 | etot = -54.4566354008119 +322000 ekin = 7.63030660902787 | erot = 9.40373715745484 | epot = -71.4906791683421 | etot = -54.4566354018594 +323000 ekin = 7.97332122461268 | erot = 9.30554772849007 | epot = -71.7355043554331 | etot = -54.4566354023304 +324000 ekin = 8.30794457963839 | erot = 9.17235846962826 | epot = -71.936938451434 | etot = -54.4566354021673 +325000 ekin = 8.63098140949704 | erot = 9.0109566441418 | epot = -72.0985734550708 | etot = -54.456635401432 +326000 ekin = 8.94105719146754 | erot = 8.83498929956515 | epot = -72.232681891326 | etot = -54.4566354002933 +327000 ekin = 9.2381710054864 | erot = 8.66283136635324 | epot = -72.3576377708286 | etot = -54.4566353989889 +328000 ekin = 9.52300348811516 | erot = 8.5146834839797 | epot = -72.4943223698687 | etot = -54.4566353977739 +329000 ekin = 9.79612481313629 | erot = 8.40948710595072 | epot = -72.6622473159659 | etot = -54.4566353968789 +330000 ekin = 10.0572432527195 | erot = 8.362163518333 | epot = -72.876042167532 | etot = -54.4566353964795 +331000 ekin = 10.3046041371655 | erot = 8.38150606119571 | epot = -73.1427455950476 | etot = -54.4566353966864 +332000 ekin = 10.5346182384524 | erot = 8.46889046679764 | epot = -73.4601441027809 | etot = -54.4566353975309 +333000 ekin = 10.7417838215593 | erot = 8.61787963653054 | epot = -73.8162988570504 | etot = -54.4566353989605 +334000 ekin = 10.9189661695317 | erot = 8.81478419867269 | epot = -74.1903857690307 | etot = -54.4566354008263 +335000 ekin = 11.0580923139754 | erot = 9.0402445035637 | epot = -74.5549722204231 | etot = -54.456635402884 +336000 ekin = 11.1512758054914 | erot = 9.27184425622304 | epot = -74.8797554665151 | etot = -54.4566354048006 +337000 ekin = 11.192283410668 | erot = 9.48758788095734 | epot = -75.1365066978345 | etot = -54.4566354062091 +338000 ekin = 11.1781049966217 | erot = 9.66977867524164 | epot = -75.3045190786432 | etot = -54.4566354067799 +339000 ekin = 11.110253074136 | erot = 9.80853289682954 | epot = -75.3754213772802 | etot = -54.4566354063147 +340000 ekin = 10.9953916139861 | erot = 9.90404205087864 | epot = -75.3560690696778 | etot = -54.4566354048131 +341000 ekin = 10.8450335653197 | erot = 9.96690251907776 | epot = -75.2685714868785 | etot = -54.456635402481 +342000 ekin = 10.6743190321388 | erot = 10.0163513349014 | epot = -75.1473057667194 | etot = -54.4566353996792 +343000 ekin = 10.5001667181513 | erot = 10.0768603504225 | epot = -75.0336624654006 | etot = -54.4566353968268 +344000 ekin = 10.3392423699624 | erot = 10.1739542078182 | epot = -74.9698319720972 | etot = -54.4566353943167 +345000 ekin = 10.2061520845065 | erot = 10.3301605013023 | epot = -74.9929479782598 | etot = -54.4566353924511 +346000 ekin = 10.112097481429 | erot = 10.5617272299193 | epot = -75.1304601027765 | etot = -54.4566353914282 +347000 ekin = 10.0640336630298 | erot = 10.8763584969767 | epot = -75.3970275513628 | etot = -54.4566353913564 +348000 ekin = 10.0642411405127 | erot = 11.2719278614799 | epot = -75.7928043942644 | etot = -54.4566353922718 +349000 ekin = 10.1101933212636 | erot = 11.7360295300956 | epot = -76.3028582455116 | etot = -54.4566353941525 +350000 ekin = 10.1946552474004 | erot = 12.2463088365559 | epot = -76.8975994808581 | etot = -54.4566353969019 +351000 ekin = 10.306045543854 | erot = 12.7716910290039 | epot = -77.5343719731872 | etot = -54.4566354003293 +352000 ekin = 10.4291816280409 | erot = 13.2747779707954 | epot = -78.1605950029443 | etot = -54.456635404108 +353000 ekin = 10.5465535663497 | erot = 13.7156648337578 | epot = -78.718853807879 | etot = -54.4566354077714 +354000 ekin = 10.6401856668561 | erot = 14.0571283974516 | epot = -79.1539494750733 | etot = -54.4566354107656 +355000 ekin = 10.6939351373282 | erot = 14.2705585631452 | epot = -79.421129113035 | etot = -54.4566354125615 +356000 ekin = 10.6958108467941 | erot = 14.3413604466876 | epot = -79.4938067062911 | etot = -54.4566354128094 +357000 ekin = 10.639721828255 | erot = 14.2722433045623 | epot = -79.3686005442783 | etot = -54.456635411461 +358000 ekin = 10.5263737986249 | erot = 14.0832351439808 | epot = -79.0662443502861 | etot = -54.4566354076805 +359000 ekin = 10.3671285162277 | erot = 13.8092183812893 | epot = -78.6329823019411 | etot = -54.4566354044241 +360000 ekin = 10.17316577932 | erot = 13.4915210097222 | epot = -78.1213221900177 | etot = -54.4566354009755 +361000 ekin = 9.95567993138924 | erot = 13.1714056563713 | epot = -77.5837209856608 | etot = -54.4566353979003 +362000 ekin = 9.72639985071429 | erot = 12.8842804433114 | epot = -77.067315689619 | etot = -54.4566353955933 +363000 ekin = 9.49607796369749 | erot = 12.6551764253519 | epot = -76.6078897832975 | etot = -54.456635394248 +364000 ekin = 9.27360822633292 | erot = 12.4965538445838 | epot = -76.2267974647912 | etot = -54.4566353938744 +365000 ekin = 9.0656878434669 | erot = 12.4083291366445 | epot = -75.9306523744536 | etot = -54.4566353943422 +366000 ekin = 8.87683460603669 | erot = 12.3796974185334 | epot = -75.7131674199994 | etot = -54.4566353954294 +367000 ekin = 8.7096167114834 | erot = 12.3921806495176 | epot = -75.5584327578787 | etot = -54.4566353968777 +368000 ekin = 8.56493490850766 | erot = 12.4232160321889 | epot = -75.4447863391428 | etot = -54.4566353984462 +369000 ekin = 8.44226817634377 | erot = 12.4495921416358 | epot = -75.348495717927 | etot = -54.4566353999474 +370000 ekin = 8.33986053924033 | erot = 12.450192287463 | epot = -75.2466882279602 | etot = -54.4566354012569 +371000 ekin = 8.25489807014457 | erot = 12.4078154254081 | epot = -75.119348897848 | etot = -54.4566354022953 +372000 ekin = 8.1837680247658 | erot = 12.310190867959 | epot = -74.9505942957263 | etot = -54.4566354030015 +373000 ekin = 8.1224708952436 | erot = 12.1505028141942 | epot = -74.7296091127515 | etot = -54.4566354033137 +374000 ekin = 8.06687702985106 | erot = 11.927429705507 | epot = -74.4509421386789 | etot = -54.4566354033209 +375000 ekin = 8.0136053899695 | erot = 11.645430301628 | epot = -74.1156710942693 | etot = -54.4566354026719 +376000 ekin = 7.96102274026665 | erot = 11.3151262124852 | epot = -73.7327843543635 | etot = -54.4566354016116 +377000 ekin = 7.90863816659117 | erot = 10.9518631003599 | epot = -73.3171366672237 | etot = -54.4566354002726 +378000 ekin = 7.85683990183276 | erot = 10.5740091031991 | epot = -72.8874844038712 | etot = -54.4566353988393 +379000 ekin = 7.80642061178599 | erot = 10.2007165018144 | epot = -72.4637725111139 | etot = -54.4566353975135 +380000 ekin = 7.75811152743384 | erot = 9.8496139866053 | epot = -72.0643609104786 | etot = -54.4566353964394 +381000 ekin = 7.71654925828114 | erot = 9.53814492422012 | epot = -71.7113295774989 | etot = -54.4566353949976 +382000 ekin = 7.68451239863347 | erot = 9.27843266615603 | epot = -71.4195804598395 | etot = -54.45663539505 +383000 ekin = 7.65796830190889 | erot = 9.07311806362129 | epot = -71.1877217606714 | etot = -54.4566353951412 +384000 ekin = 7.63469818489458 | erot = 8.92246566923042 | epot = -71.0137992492274 | etot = -54.4566353951024 +385000 ekin = 7.61503891044967 | erot = 8.82614106516799 | epot = -70.8978153704589 | etot = -54.4566353948413 +386000 ekin = 7.60197533238529 | erot = 8.78441775442624 | epot = -70.8430284811966 | etot = -54.4566353943851 +387000 ekin = 7.60049226510599 | erot = 8.79836488560014 | epot = -70.8554925445896 | etot = -54.4566353938834 +388000 ekin = 7.61629032899055 | erot = 8.8689023697532 | epot = -70.9418280923105 | etot = -54.4566353935667 +389000 ekin = 7.65416483434698 | erot = 8.9950195746858 | epot = -71.1058198027103 | etot = -54.4566353936776 +390000 ekin = 7.71643785888504 | erot = 9.17173992639597 | epot = -71.3448131796954 | etot = -54.4566353944143 +391000 ekin = 7.80181238366649 | erot = 9.38839302764267 | epot = -71.6468408071618 | etot = -54.4566353958526 +392000 ekin = 7.90489923332247 | erot = 9.62796379831632 | epot = -71.9894984295676 | etot = -54.4566353979288 +393000 ekin = 8.01655002691858 | erot = 9.86772713454984 | epot = -72.3409125619011 | etot = -54.4566354004327 +394000 ekin = 8.12497584792011 | erot = 10.0812703662914 | epot = -72.662881617248 | etot = -54.4566354030366 +395000 ekin = 8.2174716208145 | erot = 10.2416533823477 | epot = -72.9157604085161 | etot = -54.4566354053539 +396000 ekin = 8.2824383224774 | erot = 10.3253672880818 | epot = -73.0644410175194 | etot = -54.4566354069602 +397000 ekin = 8.31132698802442 | erot = 10.3159962168273 | epot = -73.0839586125428 | etot = -54.456635407691 +398000 ekin = 8.30014555011519 | erot = 10.206120512026 | epot = -72.9629014694186 | etot = -54.4566354072774 +399000 ekin = 8.2502366708628 | erot = 9.99952429134871 | epot = -72.7063963681449 | etot = -54.4566354059334 +400000 ekin = 8.1681866367312 | erot = 9.70984792287219 | epot = -72.3346699633647 | etot = -54.4566354037613 +401000 ekin = 8.06443767762594 | erot = 9.35851558615808 | epot = -71.8795886650977 | etot = -54.4566354013137 +402000 ekin = 7.95182608081662 | erot = 8.97220739200882 | epot = -71.3806688712322 | etot = -54.4566353984067 +403000 ekin = 7.84544588741641 | erot = 8.57990607062258 | epot = -70.8819873536886 | etot = -54.4566353956496 +404000 ekin = 7.75991092033335 | erot = 8.20916918182752 | epot = -70.4257154955327 | etot = -54.4566353933718 +405000 ekin = 7.70721158904269 | erot = 7.88394698602643 | epot = -70.047793966617 | etot = -54.4566353915479 +406000 ekin = 7.69666260474901 | erot = 7.62282033660503 | epot = -69.7761183316813 | etot = -54.4566353903273 +407000 ekin = 7.7350040209002 | erot = 7.43821712170258 | epot = -69.6298565323385 | etot = -54.4566353897357 +408000 ekin = 7.82558122097257 | erot = 7.33626935411989 | epot = -69.6184859648542 | etot = -54.4566353897618 +409000 ekin = 7.96830915348111 | erot = 7.31687210469156 | epot = -69.7418166485681 | etot = -54.4566353903955 +410000 ekin = 8.15969424373301 | erot = 7.37386951086162 | epot = -69.9901991462101 | etot = -54.4566353916155 +411000 ekin = 8.39287612484659 | erot = 7.49540270153548 | epot = -70.3449142197616 | etot = -54.4566353933795 +412000 ekin = 8.65774455619527 | erot = 7.66457893931484 | epot = -70.7789588911044 | etot = -54.4566353955943 +413000 ekin = 8.94129116530325 | erot = 7.86068273350687 | epot = -71.258609296898 | etot = -54.4566353980879 +414000 ekin = 9.22842184777222 | erot = 8.06113294632612 | epot = -71.7461901946816 | etot = -54.4566354005832 +415000 ekin = 9.50339868561016 | erot = 8.24420492650161 | epot = -72.2042390148415 | etot = -54.4566354027298 +416000 ekin = 9.75183806738326 | erot = 8.39218393331151 | epot = -72.6006574048789 | etot = -54.4566354041842 +417000 ekin = 9.9628320827581 | erot = 8.49422554923714 | epot = -72.9136930367169 | etot = -54.4566354047217 +418000 ekin = 10.1305167323595 | erot = 8.54790138251185 | epot = -73.1350535191826 | etot = -54.4566354043112 +419000 ekin = 10.2545191073023 | erot = 8.55932055564976 | epot = -73.270475066081 | etot = -54.4566354031289 +420000 ekin = 10.3391601305845 | erot = 8.54147699792933 | epot = -73.3372725299946 | etot = -54.4566354014807 +421000 ekin = 10.3917847643115 | erot = 8.51147867525398 | epot = -73.3598988392543 | etot = -54.4566353996888 +422000 ekin = 10.4208099208918 | erot = 8.4877596621653 | epot = -73.3652049810802 | etot = -54.4566353980231 +423000 ekin = 10.4339704342082 | erot = 8.48766818012622 | epot = -73.3782740110689 | etot = -54.4566353967345 +424000 ekin = 10.4369827822117 | erot = 8.52566990469129 | epot = -73.4192880827333 | etot = -54.4566353958303 +425000 ekin = 10.4323601115191 | erot = 8.61251346626977 | epot = -73.5015091924224 | etot = -54.4566356146335 +426000 ekin = 10.1026717198751 | erot = 8.31096137628217 | epot = -72.8702682878912 | etot = -54.4566351917339 +427000 ekin = 10.5734553943682 | erot = 8.79632347543578 | epot = -73.8264144771792 | etot = -54.4566356073752 +428000 ekin = 10.6072422295385 | erot = 9.02803563913991 | epot = -74.0919131525333 | etot = -54.4566352838549 +429000 ekin = 10.5962603681844 | erot = 9.29488255867862 | epot = -74.3477782125074 | etot = -54.4566352856444 +430000 ekin = 10.5389594927131 | erot = 9.58934591829317 | epot = -74.5849406986421 | etot = -54.4566352876359 +431000 ekin = 10.4245953942776 | erot = 9.89238704681948 | epot = -74.7736177306457 | etot = -54.4566352895486 +432000 ekin = 10.245696886456 | erot = 10.1829761184383 | epot = -74.8853082959497 | etot = -54.4566352910554 +433000 ekin = 10.0003056146292 | erot = 10.4407089711134 | epot = -74.8976498775905 | etot = -54.456635291848 +434000 ekin = 9.69371342948773 | erot = 10.6486269472888 | epot = -74.7989756684881 | etot = -54.4566352917115 +435000 ekin = 9.33916315685611 | erot = 10.7956251646109 | epot = -74.5914236120697 | etot = -54.4566352906027 +436000 ekin = 8.95712875742735 | erot = 10.8778397412534 | epot = -74.2916037873504 | etot = -54.4566352886697 +437000 ekin = 8.57313769393175 | erot = 10.8986617406356 | epot = -73.9284347207896 | etot = -54.4566352862222 +438000 ekin = 8.21453260376657 | erot = 10.8674634356771 | epot = -73.5386313230875 | etot = -54.4566352836438 +439000 ekin = 7.90690315351327 | erot = 10.7975428309107 | epot = -73.1610812657124 | etot = -54.4566352812884 +440000 ekin = 7.6709950562787 | erot = 10.7039809990724 | epot = -72.8316113347451 | etot = -54.4566352793941 +441000 ekin = 7.52069557968595 | erot = 10.6019760377327 | epot = -72.5793068954817 | etot = -54.4566352780631 +442000 ekin = 7.46231680922547 | erot = 10.5058607974097 | epot = -72.4248128839192 | etot = -54.4566352772841 +443000 ekin = 7.49502555660675 | erot = 10.4286364553075 | epot = -72.3802972888998 | etot = -54.4566352769855 +444000 ekin = 7.61203666089189 | erot = 10.3816439307591 | epot = -72.4503158687455 | etot = -54.4566352770945 +445000 ekin = 7.80213707906526 | erot = 10.3740191034624 | epot = -72.6327914600963 | etot = -54.4566352775686 +446000 ekin = 8.05120889605329 | erot = 10.411793260142 | epot = -72.9196374345791 | etot = -54.4566352783837 +447000 ekin = 8.34362619155195 | erot = 10.4967971423188 | epot = -73.2970586134515 | etot = -54.4566352795808 +448000 ekin = 8.66322518430969 | erot = 10.6255592268213 | epot = -73.745419692246 | etot = -54.4566352811151 +449000 ekin = 8.99429132589985 | erot = 10.788857275459 | epot = -74.2397838842748 | etot = -54.456635282916 +450000 ekin = 9.32243048437278 | erot = 10.9721164674744 | epot = -74.7511822366959 | etot = -54.4566352848487 +451000 ekin = 9.63533692189911 | erot = 11.156756002054 | epot = -75.2487282106873 | etot = -54.4566352867343 +452000 ekin = 9.92346130381757 | erot = 11.3223196777254 | epot = -75.7024162699076 | etot = -54.4566352883646 +453000 ekin = 10.1805259141491 | erot = 11.4490169495349 | epot = -76.08617815326 | etot = -54.456635289576 +454000 ekin = 10.4037354722937 | erot = 11.5200589234786 | epot = -76.3804296860442 | etot = -54.4566352902719 +455000 ekin = 10.5935831355321 | erot = 11.5233067080518 | epot = -76.573525134034 | etot = -54.4566352904502 +456000 ekin = 10.7532212609292 | erot = 11.4519763299573 | epot = -76.661832881081 | etot = -54.4566352901944 +457000 ekin = 10.8874570866201 | erot = 11.304441066212 | epot = -76.6485334424715 | etot = -54.4566352896394 +458000 ekin = 11.0015355382719 | erot = 11.0834241212114 | epot = -76.541594948426 | etot = -54.4566352889428 +459000 ekin = 11.0999318012795 | erot = 10.7949138906133 | epot = -76.3514809801242 | etot = -54.4566352882314 +460000 ekin = 11.185377739659 | erot = 10.4471286620219 | epot = -76.0891416892845 | etot = -54.4566352876037 +461000 ekin = 11.258231340308 | erot = 10.0496701056143 | epot = -75.7645367330242 | etot = -54.4566352871019 +462000 ekin = 11.3163274976769 | erot = 9.61299797023347 | epot = -75.385960754631 | etot = -54.4566352867206 +463000 ekin = 11.3552632497945 | erot = 9.14812026271252 | epot = -74.9600187989452 | etot = -54.4566352864381 +464000 ekin = 11.3690273085563 | erot = 8.66637468807761 | epot = -74.4920372828284 | etot = -54.4566352861945 +465000 ekin = 11.3509265610548 | erot = 8.17938417024519 | epot = -73.9869460172089 | etot = -54.4566352859089 +466000 ekin = 11.2946971057441 | erot = 7.69907577472872 | epot = -73.4504081660039 | etot = -54.4566352855311 +467000 ekin = 11.1955035374656 | erot = 7.23752069346309 | epot = -72.8896595159555 | etot = -54.4566352850269 +468000 ekin = 11.050822539511 | erot = 6.80654240242827 | epot = -72.3140002263333 | etot = -54.4566352843941 +469000 ekin = 10.86114406671 | erot = 6.41707429380281 | epot = -71.7348536441655 | etot = -54.4566352836527 +470000 ekin = 10.6304433621366 | erot = 6.07835039051584 | epot = -71.1654290354893 | etot = -54.4566352828368 +471000 ekin = 10.3664443931402 | erot = 5.79710085709561 | epot = -70.6201805322111 | etot = -54.4566352819752 +472000 ekin = 10.0806478860474 | erot = 5.57696288908532 | epot = -70.1142460562275 | etot = -54.4566352810949 +473000 ekin = 9.78800246195651 | erot = 5.41826188422999 | epot = -69.6628996264136 | etot = -54.4566352802271 +474000 ekin = 9.50601286877946 | erot = 5.31820281474071 | epot = -69.2808509629562 | etot = -54.456635279436 +475000 ekin = 9.25312250159259 | erot = 5.27140899122385 | epot = -68.981166771632 | etot = -54.4566352788155 +476000 ekin = 9.04645385403574 | erot = 5.27070679329708 | epot = -68.7737959257985 | etot = -54.4566352784657 +477000 ekin = 8.89934302897966 | erot = 5.30806431670584 | epot = -68.664042624141 | etot = -54.4566352784555 +478000 ekin = 8.81931824251968 | erot = 5.37557918610962 | epot = -68.6515327074266 | etot = -54.4566352787973 +479000 ekin = 8.80699076959439 | erot = 5.46633303732314 | epot = -68.7299590863708 | etot = -54.4566352794532 +480000 ekin = 8.85601818726949 | erot = 5.57490002076701 | epot = -68.8875534883974 | etot = -54.4566352803609 +481000 ekin = 8.95429342118332 | erot = 5.69751011508116 | epot = -69.1084388177255 | etot = -54.456635281461 +482000 ekin = 9.08517946645072 | erot = 5.83167729002761 | epot = -69.3734920391816 | etot = -54.4566352827033 +483000 ekin = 9.22909607276365 | erot = 5.97557873339551 | epot = -69.6613100901915 | etot = -54.4566352840323 +484000 ekin = 9.36521899372269 | erot = 6.12745864218488 | epot = -69.9493129212799 | etot = -54.4566352853723 +485000 ekin = 9.47322485683509 | erot = 6.28523994694603 | epot = -70.215100090408 | etot = -54.4566352866269 +486000 ekin = 9.53500494319618 | erot = 6.44644593217249 | epot = -70.4380861630537 | etot = -54.456635287685 +487000 ekin = 9.53619997079524 | erot = 6.60840812030772 | epot = -70.60124337955 | etot = -54.456635288447 +488000 ekin = 9.46736165753982 | erot = 6.76862588122827 | epot = -70.6926228276161 | etot = -54.456635288848 +489000 ekin = 9.32457274797106 | erot = 6.92507571371354 | epot = -70.7062837505591 | etot = -54.4566352888745 +490000 ekin = 9.10946474824588 | erot = 7.07632195430853 | epot = -70.6424219911205 | etot = -54.4566352885661 +491000 ekin = 8.82888029926538 | erot = 7.22128416903702 | epot = -70.5067997559143 | etot = -54.4566352876119 +492000 ekin = 8.49626753098065 | erot = 7.35784727800537 | epot = -70.310750096053 | etot = -54.456635287067 +493000 ekin = 8.1248527430003 | erot = 7.48341898212076 | epot = -70.0649070115298 | etot = -54.4566352864087 +494000 ekin = 7.72891988561606 | erot = 7.594896974988 | epot = -69.7804521462887 | etot = -54.4566352856847 +495000 ekin = 7.32464765069171 | erot = 7.68832902470749 | epot = -69.4696119585252 | etot = -54.456635283126 +496000 ekin = 6.87909737983938 | erot = 7.73460610289615 | epot = -69.0703390393874 | etot = -54.4566355566519 +497000 ekin = 6.10749796783306 | erot = 7.42289860775864 | epot = -67.9870318122161 | etot = -54.4566352366244 +498000 ekin = 6.8223384553338 | erot = 7.45240806496291 | epot = -68.7313820537625 | etot = -54.4566355334658 +499000 ekin = 6.94585811355033 | erot = 7.49819185265535 | epot = -68.9006852433609 | etot = -54.4566352771552 +500000 ekin = 6.96877722036869 | erot = 7.49002786304807 | epot = -68.9154403630746 | etot = -54.4566352796579 +501000 ekin = 7.01880112773725 | erot = 7.44438420076744 | epot = -68.9198206071064 | etot = -54.4566352786017 +502000 ekin = 7.10331622209194 | erot = 7.3681739431656 | epot = -68.9281254425242 | etot = -54.4566352772666 +503000 ekin = 7.22893470364811 | erot = 7.27368415101028 | epot = -68.9592541304816 | etot = -54.4566352758232 +504000 ekin = 7.40053482834623 | erot = 7.17754137262058 | epot = -69.0347114753891 | etot = -54.4566352744222 +505000 ekin = 7.620702806129 | erot = 7.09829571792874 | epot = -69.1756337972824 | etot = -54.4566352732246 +506000 ekin = 7.8891584943945 | erot = 7.05445199996171 | epot = -69.4002457667284 | etot = -54.4566352723722 +507000 ekin = 8.20246554171515 | erot = 7.06247440845856 | epot = -69.7215752221428 | etot = -54.4566352719691 +508000 ekin = 8.55413799383062 | erot = 7.13504955838413 | epot = -70.1458228242684 | etot = -54.4566352720537 +509000 ekin = 8.93516686126007 | erot = 7.27981823673083 | epot = -70.6716203706044 | etot = -54.4566352726135 +510000 ekin = 9.33485927282882 | erot = 7.49868525981083 | epot = -71.2901798062273 | etot = -54.4566352735876 +511000 ekin = 9.74175973587721 | erot = 7.78771907258941 | epot = -71.9861140833685 | etot = -54.4566352749019 +512000 ekin = 10.1443557396928 | erot = 8.13756756500318 | epot = -72.7385585811883 | etot = -54.4566352764922 +513000 ekin = 10.5313126056699 | erot = 8.53426169204685 | epot = -73.5222095760326 | etot = -54.4566352783158 +514000 ekin = 10.8911780109873 | erot = 8.96028799858001 | epot = -74.3081012899077 | etot = -54.4566352803403 +515000 ekin = 11.2118156252179 | erot = 9.39590120044802 | epot = -75.0643521081583 | etot = -54.4566352824925 +516000 ekin = 11.4801179010227 | erot = 9.82075584956387 | epot = -75.7575090351961 | etot = -54.4566352846096 +517000 ekin = 11.6825443563144 | erot = 10.2159440472245 | epot = -76.3551236899727 | etot = -54.4566352864338 +518000 ekin = 11.8066489253373 | erot = 10.5663121117384 | epot = -76.8295963247492 | etot = -54.4566352876736 +519000 ekin = 11.8431629051622 | erot = 10.8625994980096 | epot = -77.1623976912762 | etot = -54.4566352881044 +520000 ekin = 11.7878575690797 | erot = 11.1027449902058 | epot = -77.3472378469657 | etot = -54.4566352876802 +521000 ekin = 11.6423174236629 | erot = 11.29193106552 | epot = -77.3908837756855 | etot = -54.4566352865025 +522000 ekin = 11.4136719884741 | erot = 11.4412637557161 | epot = -77.3115710289993 | etot = -54.4566352848091 +523000 ekin = 11.1134246219281 | erot = 11.5654340582746 | epot = -77.1354939631016 | etot = -54.456635282899 +524000 ekin = 10.7557913149077 | erot = 11.6798454532603 | epot = -76.8922720492505 | etot = -54.4566352810825 +525000 ekin = 10.3559612263718 | erot = 11.7976117586443 | epot = -76.6102082646594 | etot = -54.4566352796433 +526000 ekin = 9.92854976444486 | erot = 11.9267667903689 | epot = -76.3119518336127 | etot = -54.4566352787989 +527000 ekin = 9.48645866346676 | erot = 12.0680840250121 | epot = -76.0111779671406 | etot = -54.4566352786618 +528000 ekin = 9.04033350014003 | erot = 12.2139583839317 | epot = -75.7109271632676 | etot = -54.4566352791959 +529000 ekin = 8.59873443632333 | erot = 12.3488338467362 | epot = -75.4042035632559 | etot = -54.4566352801964 +530000 ekin = 8.16898173779832 | erot = 12.4514660033289 | epot = -75.0770830224439 | etot = -54.4566352813166 +531000 ekin = 7.75842341266217 | erot = 12.4988592010136 | epot = -74.7139178958228 | etot = -54.4566352821471 +532000 ekin = 7.37569471991213 | erot = 12.4711371154282 | epot = -74.3034671176647 | etot = -54.4566352823243 +533000 ekin = 7.03150209878443 | erot = 12.3561420075346 | epot = -73.8442793879667 | etot = -54.4566352816476 +534000 ekin = 6.73861037988931 | erot = 12.1525081131711 | epot = -73.3477537731904 | etot = -54.45663528013 +535000 ekin = 6.51098179615119 | erot = 11.8704212665668 | epot = -72.8380383407013 | etot = -54.4566352779833 +536000 ekin = 6.36227279688875 | erot = 11.5300349542147 | epot = -72.3489430266505 | etot = -54.456635275547 +537000 ekin = 6.30402397008893 | erot = 11.1595690920527 | epot = -71.9202283348878 | etot = -54.4566352727462 +538000 ekin = 6.34384912539326 | erot = 10.7903690893075 | epot = -71.5908534856437 | etot = -54.456635270943 +539000 ekin = 6.48387052849282 | erot = 10.449318947169 | epot = -71.3898247455974 | etot = -54.4566352699356 +540000 ekin = 6.71957140286 | erot = 10.1578313306127 | epot = -71.3340380034084 | etot = -54.4566352699357 +541000 ekin = 7.03922441471471 | erot = 9.92917206920205 | epot = -71.425031754947 | etot = -54.4566352710303 +542000 ekin = 7.42406000054681 | erot = 9.7668871120603 | epot = -71.6475823857676 | etot = -54.4566352731605 +543000 ekin = 7.8493023531804 | erot = 9.66461535275778 | epot = -71.9705529820422 | etot = -54.4566352761041 +544000 ekin = 8.28608775689842 | erot = 9.60744188180074 | epot = -72.3501649181947 | etot = -54.4566352794955 +545000 ekin = 8.70408689278687 | erot = 9.57468499690642 | epot = -72.7354071725678 | etot = -54.4566352828746 +546000 ekin = 9.07450055253648 | erot = 9.54373584492586 | epot = -73.07487168323 | etot = -54.4566352857677 +547000 ekin = 9.37295630422306 | erot = 9.49419334511057 | epot = -73.3237849371211 | etot = -54.4566352877874 +548000 ekin = 9.58182570226534 | erot = 9.41137262818507 | epot = -73.4498336191623 | etot = -54.4566352887119 +549000 ekin = 9.69160120899948 | erot = 9.288405596616 | epot = -73.4366420941315 | etot = -54.4566352885161 +550000 ekin = 9.70118406830511 | erot = 9.12701779123922 | epot = -73.2848371467454 | etot = -54.4566352872011 +551000 ekin = 9.61716955377869 | erot = 8.93605057969941 | epot = -73.0098554188361 | etot = -54.456635285358 +552000 ekin = 9.45239020385166 | erot = 8.72803660183396 | epot = -72.6370620888035 | etot = -54.4566352831179 +553000 ekin = 9.2240812648701 | erot = 8.51766004434715 | epot = -72.1983765899684 | etot = -54.4566352807511 +554000 ekin = 8.95200493899196 | erot = 8.31967116939608 | epot = -71.7283113868479 | etot = -54.4566352784598 +555000 ekin = 8.65679189107807 | erot = 8.14750332104929 | epot = -71.2609304884951 | etot = -54.4566352763678 +556000 ekin = 8.35857893219484 | erot = 8.01260395508868 | epot = -70.8278181618281 | etot = -54.4566352745446 +557000 ekin = 8.07596711126812 | erot = 7.92430276672875 | epot = -70.4569051510142 | etot = -54.4566352730173 +558000 ekin = 7.82526545931107 | erot = 7.88998546795382 | epot = -70.1718861990647 | etot = -54.4566352717999 +559000 ekin = 7.61992228153161 | erot = 7.91527958484657 | epot = -69.9918371372954 | etot = -54.4566352709172 +560000 ekin = 7.47007181068654 | erot = 8.00405379786488 | epot = -69.9307608789601 | etot = -54.4566352704086 +561000 ekin = 7.38215855425466 | erot = 8.15814566484878 | epot = -69.9969394894308 | etot = -54.4566352703273 +562000 ekin = 7.35865871746505 | erot = 8.37688060997226 | epot = -70.192174598151 | etot = -54.4566352707137 +563000 ekin = 7.39798626084945 | erot = 8.65660065502576 | epot = -70.5112221874459 | etot = -54.4566352715707 +564000 ekin = 7.49472571183601 | erot = 8.99052373941851 | epot = -70.9418847240798 | etot = -54.4566352728253 +565000 ekin = 7.64032956783369 | erot = 9.36943411102764 | epot = -71.4663989531132 | etot = -54.4566352742518 +566000 ekin = 7.82430710587938 | erot = 9.78260719502216 | epot = -72.0635495767252 | etot = -54.4566352758236 +567000 ekin = 8.03571605971452 | erot = 10.2184542007834 | epot = -72.7108055377923 | etot = -54.4566352772944 +568000 ekin = 8.26456312039748 | erot = 10.665997223562 | epot = -73.3871956225684 | etot = -54.4566352786089 +569000 ekin = 8.50272301774751 | erot = 11.1149437632744 | epot = -74.0743020608117 | etot = -54.4566352797898 +570000 ekin = 8.74355516144858 | erot = 11.554502920604 | epot = -74.7546933635585 | etot = -54.456635281506 +571000 ekin = 8.98090334155492 | erot = 11.9725583583672 | epot = -75.4100969832648 | etot = -54.4566352833427 +572000 ekin = 9.2082873836897 | erot = 12.356036477509 | epot = -76.0209591455829 | etot = -54.4566352843841 +573000 ekin = 9.42081793455992 | erot = 12.6951950119417 | epot = -76.5726482312271 | etot = -54.4566352847255 +574000 ekin = 9.61839098683161 | erot = 12.987675719223 | epot = -77.0627019900489 | etot = -54.4566352839943 +575000 ekin = 9.8053207114464 | erot = 13.2416249343119 | epot = -77.5035809281287 | etot = -54.4566352823704 +576000 ekin = 9.99002522865977 | erot = 13.4728181322991 | epot = -77.9194786412667 | etot = -54.4566352803078 +577000 ekin = 10.1832012886898 | erot = 13.6997981601504 | epot = -78.3396347273587 | etot = -54.4566352785186 +578000 ekin = 10.3950145220004 | erot = 13.9374358143628 | epot = -78.7890856136916 | etot = -54.4566352773284 +579000 ekin = 10.6321657048067 | erot = 14.1940413546622 | epot = -79.2828423366299 | etot = -54.456635277161 +580000 ekin = 10.8955063623585 | erot = 14.4691297491996 | epot = -79.8212713896975 | etot = -54.4566352781394 +581000 ekin = 11.1784960138876 | erot = 14.7531280290353 | epot = -80.3882593231847 | etot = -54.4566352802618 +582000 ekin = 11.466649890903 | erot = 15.0284667683102 | epot = -80.9517519424562 | etot = -54.456635283243 +583000 ekin = 11.7382109395759 | erot = 15.2729975156372 | epot = -81.46784374194 | etot = -54.4566352867269 +584000 ekin = 11.9663900039709 | erot = 15.4635948123567 | epot = -81.8866201064609 | etot = -54.4566352901333 +585000 ekin = 12.1233421755881 | erot = 15.5804670946604 | epot = -82.160444563015 | etot = -54.4566352927665 +586000 ekin = 12.1853975661735 | erot = 15.6117625736168 | epot = -82.2537954337851 | etot = -54.4566352939948 +587000 ekin = 12.1382713601941 | erot = 15.5570038313302 | epot = -82.1519104850123 | etot = -54.456635293488 +588000 ekin = 11.9805642896439 | erot = 15.4278527969017 | epot = -81.8650523779254 | etot = -54.4566352913799 +589000 ekin = 11.7242102225958 | erot = 15.2454372701353 | epot = -81.4262827809805 | etot = -54.4566352882494 +590000 ekin = 11.3915725976128 | erot = 15.0348737081542 | epot = -80.8830815906766 | etot = -54.4566352849096 +591000 ekin = 11.0102189263756 | erot = 14.8189389013234 | epot = -80.2857931097779 | etot = -54.4566352820789 +592000 ekin = 10.607391880722 | erot = 14.6132844347576 | epot = -79.6773115955935 | etot = -54.456635280114 +593000 ekin = 10.2062007299119 | erot = 14.4247656797278 | epot = -79.0876016885973 | etot = -54.4566352789576 +594000 ekin = 9.8244107941942 | erot = 14.2527059307027 | epot = -78.5337520032326 | etot = -54.4566352783357 +595000 ekin = 9.4751657623942 | erot = 14.0913483028674 | epot = -78.0231493432885 | etot = -54.4566352780269 +596000 ekin = 9.16820839960829 | erot = 13.9315742319822 | epot = -77.556417909575 | etot = -54.4566352779845 +597000 ekin = 8.91058714548235 | erot = 13.7613090155275 | epot = -77.1285314392662 | etot = -54.4566352782563 +598000 ekin = 8.7067575239535 | erot = 13.565617791176 | epot = -76.7290105939553 | etot = -54.4566352788258 +599000 ekin = 8.55850888714088 | erot = 13.3279192983947 | epot = -76.3430634650727 | etot = -54.4566352795371 +600000 ekin = 8.46506040530667 | erot = 13.0357131362851 | epot = -75.9574088200021 | etot = -54.4566352784104 +601000 ekin = 8.42304118578906 | erot = 12.6867916099869 | epot = -75.566468075072 | etot = -54.4566352792961 +602000 ekin = 8.42687753936552 | erot = 12.2731929910378 | epot = -75.1567058099478 | etot = -54.4566352795445 +603000 ekin = 8.4695384899465 | erot = 11.797098713486 | epot = -74.7232724826155 | etot = -54.456635279183 +604000 ekin = 8.54275438847601 | erot = 11.2715335231716 | epot = -74.2709231900193 | etot = -54.4566352783717 +605000 ekin = 8.63734562583982 | erot = 10.7175531247483 | epot = -73.8115340279045 | etot = -54.4566352773163 +606000 ekin = 8.7438013028547 | erot = 10.1605162228263 | epot = -73.3609528018798 | etot = -54.4566352761988 +607000 ekin = 8.85309694757045 | erot = 9.62647077148101 | epot = -72.9362029941963 | etot = -54.4566352751448 +608000 ekin = 8.95762756595134 | erot = 9.13922005193509 | epot = -72.5534828920879 | etot = -54.4566352742015 +609000 ekin = 9.05200869449805 | erot = 8.71853436573584 | epot = -72.2271783337178 | etot = -54.4566352734839 +610000 ekin = 9.13354825725741 | erot = 8.37878256427127 | epot = -71.9689660943683 | etot = -54.4566352728396 +611000 ekin = 9.20214054253594 | erot = 8.1292053216989 | epot = -71.7879811366928 | etot = -54.4566352724579 +612000 ekin = 9.25952066990905 | erot = 7.97330837182916 | epot = -71.6894643141582 | etot = -54.45663527242 +613000 ekin = 9.30803502782429 | erot = 7.90865833531061 | epot = -71.6733286359623 | etot = -54.4566352728274 +614000 ekin = 9.34916711094965 | erot = 7.92697148192955 | epot = -71.732773866643 | etot = -54.4566352737638 +615000 ekin = 9.38224690750502 | erot = 8.01444322716698 | epot = -71.8533254097658 | etot = -54.4566352750938 +616000 ekin = 9.40371294252271 | erot = 8.15314542837713 | epot = -72.0134936479267 | etot = -54.4566352770269 +617000 ekin = 9.40764668982314 | erot = 8.32057787067663 | epot = -72.1848598396912 | etot = -54.4566352791914 +618000 ekin = 9.38714075160868 | erot = 8.49215030180821 | epot = -72.3359263346812 | etot = -54.4566352812643 +619000 ekin = 9.33636921849528 | erot = 8.64420325442949 | epot = -72.437207755803 | etot = -54.4566352828783 +620000 ekin = 9.25285403025117 | erot = 8.75716147301268 | epot = -72.4666507869722 | etot = -54.4566352837083 +621000 ekin = 9.13928884697163 | erot = 8.81846717425121 | epot = -72.4143913047736 | etot = -54.4566352835508 +622000 ekin = 9.00442091794227 | erot = 8.82459164771617 | epot = -72.2856478480408 | etot = -54.4566352823824 +623000 ekin = 8.86274189508419 | erot = 8.78159561803589 | epot = -72.1009727932407 | etot = -54.4566352801206 +624000 ekin = 8.73276401800715 | erot = 8.70595407666082 | epot = -71.8953533724822 | etot = -54.4566352778143 +625000 ekin = 8.63399867890784 | erot = 8.618212469755 | epot = -71.7088464239378 | etot = -54.4566352752749 +626000 ekin = 8.58565910354917 | erot = 8.53996947435426 | epot = -71.5822638507735 | etot = -54.4566352728701 +627000 ekin = 8.60437912917914 | erot = 8.49303514267052 | epot = -71.5540495427944 | etot = -54.4566352709448 +628000 ekin = 8.70176554878871 | erot = 8.49648522566346 | epot = -71.6548860443256 | etot = -54.4566352698734 +629000 ekin = 8.88261620993874 | erot = 8.5635071725507 | epot = -71.9027586522013 | etot = -54.4566352697118 +630000 ekin = 9.14296246573492 | erot = 8.70076359816389 | epot = -72.3003613345725 | etot = -54.4566352706737 +631000 ekin = 9.46887704354127 | erot = 8.90689930706844 | epot = -72.8324116238796 | etot = -54.4566352732699 +632000 ekin = 9.83363185826934 | erot = 9.17168072088574 | epot = -73.4619478556477 | etot = -54.4566352764926 +633000 ekin = 10.2053124154562 | erot = 9.47717112296441 | epot = -74.1391188185588 | etot = -54.4566352801382 +634000 ekin = 10.5495376010831 | erot = 9.80182933657188 | epot = -74.8080022212184 | etot = -54.4566352835635 +635000 ekin = 10.8340816739443 | erot = 10.1250818406842 | epot = -75.4157988007395 | etot = -54.456635286111 +636000 ekin = 11.0341363466738 | erot = 10.4317241828331 | epot = -75.9224958167892 | etot = -54.4566352872823 +637000 ekin = 11.1362536303687 | erot = 10.7150791019426 | epot = -76.3079680193872 | etot = -54.4566352870759 +638000 ekin = 11.1393407345868 | erot = 10.9767172064 | epot = -76.5726932267163 | etot = -54.4566352857295 +639000 ekin = 11.0528857655549 | erot = 11.224562529706 | epot = -76.7340835789804 | etot = -54.4566352837195 +640000 ekin = 10.893283375067 | erot = 11.4701066828315 | epot = -76.8200253394105 | etot = -54.456635281512 +641000 ekin = 10.6798604052081 | erot = 11.7256640733954 | epot = -76.862159758033 | etot = -54.4566352794294 +642000 ekin = 10.4319158115154 | erot = 12.0024358075463 | epot = -76.8909868967299 | etot = -54.4566352776682 +643000 ekin = 10.166953187212 | erot = 12.3092359597876 | epot = -76.9328244231824 | etot = -54.4566352761827 +644000 ekin = 9.90018316847719 | erot = 12.6520525446443 | epot = -77.0088709883795 | etot = -54.4566352752581 +645000 ekin = 9.64412813643454 | erot = 13.0323474006439 | epot = -77.1331108120166 | etot = -54.4566352749382 +646000 ekin = 9.40844464391873 | erot = 13.4458998080393 | epot = -77.3109797269726 | etot = -54.4566352750145 +647000 ekin = 9.1999884291585 | erot = 13.8831906422816 | epot = -77.5398143472699 | etot = -54.4566352758298 +648000 ekin = 9.02196759880059 | erot = 14.327906247855 | epot = -77.8065091239739 | etot = -54.4566352773183 +649000 ekin = 8.87356627779062 | erot = 14.7574673823316 | epot = -78.0876689395909 | etot = -54.4566352794687 +650000 ekin = 8.74956009132211 | erot = 15.1439160026326 | epot = -78.3501113761364 | etot = -54.4566352821817 +651000 ekin = 8.64036637406831 | erot = 15.4556053528726 | epot = -78.552607012193 | etot = -54.456635285252 +652000 ekin = 8.53277201870684 | erot = 15.6598310256854 | epot = -78.6492383327263 | etot = -54.456635288334 +653000 ekin = 8.41160402390922 | erot = 15.7264979165626 | epot = -78.5947372314111 | etot = -54.4566352909393 +654000 ekin = 8.26240952718729 | erot = 15.6326986256784 | epot = -78.3517434454054 | etot = -54.4566352925398 +655000 ekin = 8.07475580658865 | erot = 15.3674488766353 | epot = -77.8988399757855 | etot = -54.4566352925616 +656000 ekin = 7.8558568329232 | erot = 14.9355978465144 | epot = -77.2480902330833 | etot = -54.4566355536457 +657000 ekin = 6.26754941237541 | erot = 14.5622178162966 | epot = -75.2864023129602 | etot = -54.4566350842882 +658000 ekin = 6.04146739777421 | erot = 14.8336076395965 | epot = -75.3317103840911 | etot = -54.4566353467204 +659000 ekin = 6.38604373424062 | erot = 14.3792060567779 | epot = -75.2218852652085 | etot = -54.4566354741899 +660000 ekin = 6.5180692366814 | erot = 13.6089213615818 | epot = -74.5836260719848 | etot = -54.4566354737216 +661000 ekin = 6.66094978027865 | erot = 12.8243584228285 | epot = -73.9419436733274 | etot = -54.4566354702202 +662000 ekin = 6.81847461883994 | erot = 12.0687190077668 | epot = -73.3438290942705 | etot = -54.4566354676637 +663000 ekin = 6.99157703856223 | erot = 11.3763942501093 | epot = -72.824606754809 | etot = -54.4566354661374 +664000 ekin = 7.17716154109503 | erot = 10.7708280861964 | epot = -72.4046250929334 | etot = -54.4566354656419 +665000 ekin = 7.36751346457915 | erot = 10.2651942829233 | epot = -72.0893432136831 | etot = -54.4566354661807 +666000 ekin = 7.55097379427906 | erot = 9.86605911513187 | epot = -71.8736683769829 | etot = -54.456635467572 +667000 ekin = 7.71560064024578 | erot = 9.56451333310551 | epot = -71.7367494426919 | etot = -54.4566354693406 +668000 ekin = 7.84958438765827 | erot = 9.3436894719049 | epot = -71.6499093309659 | etot = -54.4566354714027 +669000 ekin = 7.94295016385616 | erot = 9.1818139048154 | epot = -71.5813995419857 | etot = -54.4566354733142 +670000 ekin = 7.9891684211374 | erot = 9.05573401739516 | epot = -71.5015379133415 | etot = -54.4566354748089 +671000 ekin = 7.98640376800962 | erot = 8.94389368817567 | epot = -71.3869329318708 | etot = -54.4566354756855 +672000 ekin = 7.9381494549713 | erot = 8.8287029853038 | epot = -71.2234879161209 | etot = -54.4566354758458 +673000 ekin = 7.85378610279984 | erot = 8.6986877436715 | epot = -71.0091093212467 | etot = -54.4566354747754 +674000 ekin = 7.74799942744435 | erot = 8.54952007570365 | epot = -70.754154976773 | etot = -54.456635473625 +675000 ekin = 7.63655278417633 | erot = 8.38180900834835 | epot = -70.4749972646932 | etot = -54.4566354721686 +676000 ekin = 7.53535852001204 | erot = 8.20065006866992 | epot = -70.1926440593593 | etot = -54.4566354706773 +677000 ekin = 7.45814475127725 | erot = 8.01383837145264 | epot = -69.9286185924865 | etot = -54.4566354697567 +678000 ekin = 7.41094295256099 | erot = 7.82760230140382 | epot = -69.6951807229993 | etot = -54.4566354690345 +679000 ekin = 7.39592235492869 | erot = 7.64827405779127 | epot = -69.5008318814407 | etot = -54.4566354687208 +680000 ekin = 7.41177806097664 | erot = 7.48365592355626 | epot = -69.3520694527969 | etot = -54.456635468264 +681000 ekin = 7.45331527396897 | erot = 7.34392547755961 | epot = -69.2538762205284 | etot = -54.4566354689998 +682000 ekin = 7.50955937697697 | erot = 7.23029783103104 | epot = -69.1964926779914 | etot = -54.4566354699834 +683000 ekin = 7.56739476561478 | erot = 7.14126315260236 | epot = -69.1652933892642 | etot = -54.456635471047 +684000 ekin = 7.61376409144466 | erot = 7.07385958563683 | epot = -69.1442591490619 | etot = -54.4566354719804 +685000 ekin = 7.63746698432958 | erot = 7.02460383232006 | epot = -69.1187062894153 | etot = -54.4566354727656 +686000 ekin = 7.63051953632514 | erot = 6.98951954535261 | epot = -69.0766745549324 | etot = -54.4566354732546 +687000 ekin = 7.58886140551023 | erot = 6.96428884092867 | epot = -69.0097857199475 | etot = -54.4566354735086 +688000 ekin = 7.5123778443976 | erot = 6.94436871140367 | epot = -68.9133820291076 | etot = -54.4566354733063 +689000 ekin = 7.40504576868385 | erot = 6.92768230556345 | epot = -68.7893635471276 | etot = -54.4566354728803 +690000 ekin = 7.27382130827893 | erot = 6.91296338857061 | epot = -68.6434201691486 | etot = -54.4566354722991 +691000 ekin = 7.12767077385367 | erot = 6.89947861386804 | epot = -68.483784859351 | etot = -54.4566354716293 +692000 ekin = 6.9766239669048 | erot = 6.88703034397747 | epot = -68.3202897818118 | etot = -54.4566354709295 +693000 ekin = 6.83191834520977 | erot = 6.87661243826572 | epot = -68.1651662534466 | etot = -54.4566354699711 +694000 ekin = 6.70652274538362 | erot = 6.87114213828651 | epot = -68.0343003531286 | etot = -54.4566354694585 +695000 ekin = 6.60809645496262 | erot = 6.87168002796421 | epot = -67.9364119519809 | etot = -54.4566354690541 +696000 ekin = 6.54192055188176 | erot = 6.87954258793329 | epot = -67.8780986086068 | etot = -54.4566354687917 +697000 ekin = 6.51083965228446 | erot = 6.89633668058504 | epot = -67.8638118015929 | etot = -54.4566354687234 +698000 ekin = 6.51499125638723 | erot = 6.92351826954681 | epot = -67.8951449951714 | etot = -54.4566354692374 +699000 ekin = 6.550556818564 | erot = 6.96165096856857 | epot = -67.9688432565951 | etot = -54.4566354694625 +700000 ekin = 6.61234823812044 | erot = 7.01150759224098 | epot = -68.0804913002851 | etot = -54.4566354699236 +701000 ekin = 6.69387980257822 | erot = 7.07317762179458 | epot = -68.2236928948352 | etot = -54.4566354704624 +702000 ekin = 6.78728068982377 | erot = 7.14568383977926 | epot = -68.3896000006983 | etot = -54.4566354710953 +703000 ekin = 6.88400379171242 | erot = 7.22737250162029 | epot = -68.5680117651016 | etot = -54.4566354717689 +704000 ekin = 6.97556832835716 | erot = 7.31572261063949 | epot = -68.747926411421 | etot = -54.4566354724243 +705000 ekin = 7.05425772042527 | erot = 7.40762548355635 | epot = -68.9185186769786 | etot = -54.4566354729969 +706000 ekin = 7.11369388310506 | erot = 7.49985325016107 | epot = -69.070182606692 | etot = -54.4566354734259 +707000 ekin = 7.14922746289103 | erot = 7.58965466907766 | epot = -69.1955176056336 | etot = -54.4566354736649 +708000 ekin = 7.15811920574744 | erot = 7.6753716118775 | epot = -69.2901262913103 | etot = -54.4566354736853 +709000 ekin = 7.13952646258542 | erot = 7.75695073870722 | epot = -69.3531126747745 | etot = -54.4566354734819 +710000 ekin = 7.09433523087588 | erot = 7.83623493467486 | epot = -69.3872056386251 | etot = -54.4566354730744 +711000 ekin = 7.02488197437687 | erot = 7.91695244606739 | epot = -69.3984698929541 | etot = -54.4566354725099 +712000 ekin = 6.93460038929036 | erot = 8.00437692967606 | epot = -69.3956127908169 | etot = -54.4566354718505 +713000 ekin = 6.82762548688049 | erot = 8.10469988089882 | epot = -69.3889608389739 | etot = -54.4566354711946 +714000 ekin = 6.70839192371242 | erot = 8.22401944315054 | epot = -69.3890468374827 | etot = -54.4566354706198 +715000 ekin = 6.58127350482036 | erot = 8.36737765962647 | epot = -69.4052866346558 | etot = -54.456635470209 +716000 ekin = 6.45031596780151 | erot = 8.53776210680492 | epot = -69.4447135446327 | etot = -54.4566354700262 +717000 ekin = 6.31910573966021 | erot = 8.73523312779016 | epot = -69.510974337557 | etot = -54.4566354701066 +718000 ekin = 6.19080028786937 | erot = 8.95633319730107 | epot = -69.603768955619 | etot = -54.4566354704485 +719000 ekin = 6.06832299313285 | erot = 9.19390878348299 | epot = -69.7188672476246 | etot = -54.4566354710087 +720000 ekin = 5.95470075028698 | erot = 9.43744070375475 | epot = -69.8487769257427 | etot = -54.4566354717009 +721000 ekin = 5.85349202512459 | erot = 9.67392180064466 | epot = -69.9840492981764 | etot = -54.4566354724072 +722000 ekin = 5.76921811618467 | erot = 9.88920295785366 | epot = -70.1150565470426 | etot = -54.4566354730043 +723000 ekin = 5.70767535089409 | erot = 10.0695468208251 | epot = -70.2338576450814 | etot = -54.4566354733622 +724000 ekin = 5.67599154890781 | erot = 10.203542552663 | epot = -70.3361695749737 | etot = -54.4566354734029 +725000 ekin = 5.68230712443453 | erot = 10.2835870142371 | epot = -70.4225296117833 | etot = -54.4566354731117 +726000 ekin = 5.73502013958263 | erot = 10.3068600066279 | epot = -70.4985156187578 | etot = -54.4566354725473 +727000 ekin = 5.84163680642924 | erot = 10.2756197556135 | epot = -70.573892033868 | etot = -54.4566354718252 +728000 ekin = 6.00741477143184 | erot = 10.1968335781189 | epot = -70.6608838206318 | etot = -54.456635471081 +729000 ekin = 6.23399006285525 | erot = 10.0813630553523 | epot = -70.771988588682 | etot = -54.4566354704744 +730000 ekin = 6.51828052765144 | erot = 9.9426735456021 | epot = -70.9175895433943 | etot = -54.4566354701407 +731000 ekin = 6.85187412405264 | erot = 9.79530805490023 | epot = -71.103817649134 | etot = -54.4566354701812 +732000 ekin = 7.22103408683562 | erot = 9.65327415425518 | epot = -71.3309437117429 | etot = -54.4566354706521 +733000 ekin = 7.60730193027085 | erot = 9.52880121518164 | epot = -71.5927386169427 | etot = -54.4566354714902 +734000 ekin = 7.98880332434209 | erot = 9.43074706131371 | epot = -71.876185858433 | etot = -54.4566354727772 +735000 ekin = 8.34212509373748 | erot = 9.3633098334892 | epot = -72.1620704015425 | etot = -54.4566354743158 +736000 ekin = 8.64442251577016 | erot = 9.32619971932519 | epot = -72.4272577110297 | etot = -54.4566354759344 +737000 ekin = 8.87574972639943 | erot = 9.31509601120067 | epot = -72.6474812150134 | etot = -54.4566354774133 +738000 ekin = 9.02130630169665 | erot = 9.32284410470334 | epot = -72.8007858849193 | etot = -54.4566354785193 +739000 ekin = 9.07331880500993 | erot = 9.34118914837109 | epot = -72.8711434324294 | etot = -54.4566354790484 +740000 ekin = 9.03225763738395 | erot = 9.36274956106376 | epot = -72.8516426773077 | etot = -54.45663547886 +741000 ekin = 8.90713122012936 | erot = 9.3828557688273 | epot = -72.7466224668723 | etot = -54.4566354779156 +742000 ekin = 8.71472462486779 | erot = 9.40075675433865 | epot = -72.5721168556002 | etot = -54.4566354763937 +743000 ekin = 8.47795966699027 | erot = 9.41969955783087 | epot = -72.3542946989564 | etot = -54.4566354741353 +744000 ekin = 8.22400086784026 | erot = 9.44765885710949 | epot = -72.1282951968482 | etot = -54.4566354718985 +745000 ekin = 7.97989641728764 | erot = 9.49406284314719 | epot = -71.9305947302801 | etot = -54.4566354698453 +746000 ekin = 7.76957023230139 | erot = 9.56762699730982 | epot = -71.7938326979343 | etot = -54.4566354683231 +747000 ekin = 7.6113281427264 | erot = 9.67405775028686 | epot = -71.7420213607417 | etot = -54.4566354677284 +748000 ekin = 7.51608906095942 | erot = 9.81227809036011 | epot = -71.7850026195773 | etot = -54.4566354682578 +749000 ekin = 7.48509635035055 | erot = 9.97286752416827 | epot = -71.914599344452 | etot = -54.4566354699332 +750000 ekin = 7.51020628173353 | erot = 10.1380775195895 | epot = -72.1049192737933 | etot = -54.4566354724703 +751000 ekin = 7.57538607462524 | erot = 10.2842078237016 | epot = -72.3162293737607 | etot = -54.4566354754339 +752000 ekin = 7.65985767866269 | erot = 10.3856021559485 | epot = -72.5020953128504 | etot = -54.4566354782391 +753000 ekin = 7.74189887066433 | erot = 10.419001280809 | epot = -72.6175356321296 | etot = -54.4566354806562 +754000 ekin = 7.80244855953598 | erot = 10.3680715765413 | epot = -72.6271556176715 | etot = -54.4566354815942 +755000 ekin = 7.83000162073562 | erot = 10.2279599097075 | epot = -72.5145970116681 | etot = -54.456635481225 +756000 ekin = 7.82097337519573 | erot = 10.0059197104317 | epot = -72.2835285652745 | etot = -54.456635479647 +757000 ekin = 7.77934134712486 | erot = 9.72019517222596 | epot = -71.9561719965242 | etot = -54.4566354771734 +758000 ekin = 7.71519090760764 | erot = 9.3969298917774 | epot = -71.568756273586 | etot = -54.4566354742009 +759000 ekin = 7.64279612364638 | erot = 9.06591672497264 | epot = -71.1653483198422 | etot = -54.4566354712232 +760000 ekin = 7.57755088532868 | erot = 8.75627990045633 | epot = -70.790466254402 | etot = -54.456635468617 +761000 ekin = 7.53416140040996 | erot = 8.49239651707641 | epot = -70.4831933841425 | etot = -54.4566354666561 +762000 ekin = 7.52513654525459 | erot = 8.29092896401282 | epot = -70.2727009748851 | etot = -54.4566354656177 +763000 ekin = 7.55953487192201 | erot = 8.15857993674247 | epot = -70.1747502740267 | etot = -54.4566354653622 +764000 ekin = 7.64294215281726 | erot = 8.0928450780051 | epot = -70.1924226970456 | etot = -54.4566354662233 +765000 ekin = 7.77642284081022 | erot = 8.08170347276273 | epot = -70.3147617810413 | etot = -54.4566354674683 +766000 ekin = 7.95834261066027 | erot = 8.10711564973332 | epot = -70.5220937294794 | etot = -54.4566354690858 +767000 ekin = 8.18472660667583 | erot = 8.14791972848129 | epot = -70.7892818060094 | etot = -54.4566354708523 +768000 ekin = 8.44981765186404 | erot = 8.18277444593156 | epot = -71.0892275702743 | etot = -54.4566354724787 +769000 ekin = 8.74694394959826 | erot = 8.19341027607498 | epot = -71.3969896993911 | etot = -54.4566354737179 +770000 ekin = 9.0674029995204 | erot = 8.16689258700995 | epot = -71.6909310619803 | etot = -54.4566354754499 +771000 ekin = 9.40024405596226 | erot = 8.09727042676162 | epot = -71.9541499582763 | etot = -54.4566354755524 +772000 ekin = 9.73924667677548 | erot = 7.98875570208412 | epot = -72.1846378539895 | etot = -54.4566354751299 +773000 ekin = 10.0787428377665 | erot = 7.85333550370643 | epot = -72.3887138158604 | etot = -54.4566354743875 +774000 ekin = 10.4126881201536 | erot = 7.70839587028075 | epot = -72.5777194640181 | etot = -54.4566354735838 +775000 ekin = 10.7338614307519 | erot = 7.5736395282272 | epot = -72.7641364319404 | etot = -54.4566354729614 +776000 ekin = 11.0333888250078 | erot = 7.46794248962755 | epot = -72.9579667873123 | etot = -54.456635472677 +777000 ekin = 11.3009163259555 | erot = 7.40678795795349 | epot = -73.1643397566749 | etot = -54.4566354727659 +778000 ekin = 11.5255306315622 | erot = 7.40073666279855 | epot = -73.3829027675071 | etot = -54.4566354731464 +779000 ekin = 11.6972525421253 | erot = 7.45497855950837 | epot = -73.6088665753155 | etot = -54.4566354736818 +780000 ekin = 11.8087202601131 | erot = 7.56970994291763 | epot = -73.8350656772418 | etot = -54.456635474211 +781000 ekin = 11.8566181530725 | erot = 7.74100457478778 | epot = -74.0542582024836 | etot = -54.4566354746234 +782000 ekin = 11.8424717374736 | erot = 7.96169824308615 | epot = -74.260805455433 | etot = -54.4566354748733 +783000 ekin = 11.772696068821 | erot = 8.22211610462947 | epot = -74.4514476484202 | etot = -54.4566354749697 +784000 ekin = 11.6588151949699 | erot = 8.51079893968734 | epot = -74.6262496093 | etot = -54.4566354746428 +785000 ekin = 11.5160383797475 | erot = 8.81490190988977 | epot = -74.7875757641991 | etot = -54.4566354745618 +786000 ekin = 11.360467176424 | erot = 9.12050352622298 | epot = -74.9376061770542 | etot = -54.4566354744072 +787000 ekin = 11.2093970331549 | erot = 9.4137436342822 | epot = -75.0797761416126 | etot = -54.4566354741755 +788000 ekin = 11.0803298420605 | erot = 9.68171559587104 | epot = -75.2186809118141 | etot = -54.4566354738826 +789000 ekin = 10.9900153478649 | erot = 9.91340849394794 | epot = -75.3600593153399 | etot = -54.456635473527 +790000 ekin = 10.9532761013338 | erot = 10.1003645461715 | epot = -75.5102761207273 | etot = -54.456635473222 +791000 ekin = 10.9812861942189 | erot = 10.2367032936654 | epot = -75.6746249610122 | etot = -54.4566354731278 +792000 ekin = 11.0795985346102 | erot = 10.3187114954301 | epot = -75.8549455034587 | etot = -54.4566354734184 +793000 ekin = 11.2461815584149 | erot = 10.344147052189 | epot = -76.0469640849238 | etot = -54.4566354743199 +794000 ekin = 11.470010961038 | erot = 10.3116670234561 | epot = -76.2383134600531 | etot = -54.4566354755591 +795000 ekin = 11.7325834354423 | erot = 10.2211808754552 | epot = -76.4103997879038 | etot = -54.4566354770063 +796000 ekin = 12.0100258299387 | erot = 10.0748477066209 | epot = -76.5415090148157 | etot = -54.456635478256 +797000 ekin = 12.277125034995 | erot = 9.87872464390326 | epot = -76.6124851578108 | etot = -54.4566354789125 +798000 ekin = 12.5117241722609 | erot = 9.64405687336503 | epot = -76.6124165243918 | etot = -54.4566354787658 +799000 ekin = 12.6978884572209 | erot = 9.38719424495255 | epot = -76.541718180055 | etot = -54.4566354778816 +800000 ekin = 12.8269839018831 | erot = 9.12779516060063 | epot = -76.4114145390235 | etot = -54.4566354765398 +801000 ekin = 12.8968371081357 | erot = 8.8858893984407 | epot = -76.2393619816671 | etot = -54.4566354750907 +802000 ekin = 12.9098422516114 | erot = 8.67886362140375 | epot = -76.0453413468402 | etot = -54.456635473825 +803000 ekin = 12.8709437099691 | erot = 8.51925810394788 | epot = -75.8468372868319 | etot = -54.4566354729149 +804000 ekin = 12.7860755415072 | erot = 8.41392281570264 | epot = -75.6566338295845 | etot = -54.4566354723747 +805000 ekin = 12.6610782480009 | erot = 8.36419460873407 | epot = -75.4819083289808 | etot = -54.4566354722458 +806000 ekin = 12.5011884973247 | erot = 8.3656329949461 | epot = -75.3234569648034 | etot = -54.4566354725326 +807000 ekin = 12.3111195444882 | erot = 8.40891169869997 | epot = -75.1766667162117 | etot = -54.4566354730235 +808000 ekin = 12.0951213686719 | erot = 8.48285306309104 | epot = -75.034609905525 | etot = -54.456635473762 +809000 ekin = 11.8570912953369 | erot = 8.57364419054096 | epot = -74.8873709604546 | etot = -54.4566354745767 +810000 ekin = 11.6008292339629 | erot = 8.66613366755959 | epot = -74.7235983769046 | etot = -54.4566354753821 +811000 ekin = 11.3302304258252 | erot = 8.74588715342986 | epot = -74.5327530553485 | etot = -54.4566354760934 +812000 ekin = 11.049430435476 | erot = 8.80043497509599 | epot = -74.3065008871933 | etot = -54.4566354766213 +813000 ekin = 10.7661929387732 | erot = 8.820921438455 | epot = -74.0437498529207 | etot = -54.4566354756925 +814000 ekin = 10.4922967616431 | erot = 8.803923684692 | epot = -73.7528559227931 | etot = -54.456635476458 +815000 ekin = 10.1508207490653 | erot = 8.72967512610392 | epot = -73.3371313415199 | etot = -54.4566354663507 +816000 ekin = 10.0080919366075 | erot = 8.6082286816217 | epot = -73.0729560943243 | etot = -54.4566354760951 +817000 ekin = 9.9417663188555 | erot = 8.48405485447215 | epot = -72.882456631768 | etot = -54.4566354584404 +818000 ekin = 9.81594850431016 | erot = 8.35559405938805 | epot = -72.6281780195682 | etot = -54.45663545587 +819000 ekin = 9.71985113501945 | erot = 8.23701168827821 | epot = -72.4134982795899 | etot = -54.4566354562922 +820000 ekin = 9.65376512615121 | erot = 8.1501567306149 | epot = -72.260557310816 | etot = -54.4566354540499 +821000 ekin = 9.62982370507439 | erot = 8.11448531446734 | epot = -72.2009444717374 | etot = -54.4566354521956 +822000 ekin = 9.66077700455577 | erot = 8.14425821637578 | epot = -72.2616706721298 | etot = -54.4566354511983 +823000 ekin = 9.75392749287522 | erot = 8.24624180251047 | epot = -72.4568047467245 | etot = -54.4566354513388 +824000 ekin = 9.90828878172935 | erot = 8.4186513843487 | epot = -72.7835756187113 | etot = -54.4566354526332 +825000 ekin = 10.1139944762006 | erot = 8.65151311650705 | epot = -73.2221430475685 | etot = -54.4566354548608 +826000 ekin = 10.3538759474279 | erot = 8.92820306635602 | epot = -73.738714471444 | etot = -54.4566354576601 +827000 ekin = 10.606338982672 | erot = 9.22772390085596 | epot = -74.2906983441747 | etot = -54.4566354606467 +828000 ekin = 10.8484921435726 | erot = 9.52726891665539 | epot = -74.8323965237032 | etot = -54.4566354634752 +829000 ekin = 11.0588299502289 | erot = 9.80476940803695 | epot = -75.3202348241266 | etot = -54.4566354658608 +830000 ekin = 11.2192526328106 | erot = 10.0413124779635 | epot = -75.7172005783464 | etot = -54.4566354675724 +831000 ekin = 11.3164768757008 | erot = 10.2234037408202 | epot = -75.996516084949 | etot = -54.4566354684279 +832000 ekin = 11.3429029406713 | erot = 10.3449490493039 | epot = -76.1444874582939 | etot = -54.4566354683187 +833000 ekin = 11.2968956967983 | erot = 10.4085990339246 | epot = -76.1621301979783 | etot = -54.4566354672554 +834000 ekin = 11.1823662954395 | erot = 10.4259018262243 | epot = -76.0649035871392 | etot = -54.4566354654754 +835000 ekin = 11.0075932322104 | erot = 10.415064292159 | epot = -75.8792929875455 | etot = -54.4566354631761 +836000 ekin = 10.7833921149831 | erot = 10.3989545533741 | epot = -75.6389821291817 | etot = -54.4566354608245 +837000 ekin = 10.5209501551182 | erot = 10.4011161497682 | epot = -75.3787017637168 | etot = -54.4566354588304 +838000 ekin = 10.2298721897682 | erot = 10.4412405801822 | epot = -75.1277482274376 | etot = -54.4566354574871 +839000 ekin = 9.9169698633829 | erot = 10.5315530525306 | epot = -74.9051583728937 | etot = -54.4566354569802 +840000 ekin = 9.58610156141702 | erot = 10.6755294545289 | epot = -74.7182664730354 | etot = -54.4566354570895 +841000 ekin = 9.23901842927408 | erot = 10.868774358744 | epot = -74.5644282456714 | etot = -54.4566354576533 +842000 ekin = 8.87685056107778 | erot = 11.1001329244142 | epot = -74.4336189440919 | etot = -54.4566354585999 +843000 ekin = 8.50173060234696 | erot = 11.3524188663457 | epot = -74.3107849279275 | etot = -54.4566354592348 +844000 ekin = 8.11795575231061 | erot = 11.6095427521259 | epot = -74.1841339640053 | etot = -54.4566354595688 +845000 ekin = 7.73236361560105 | erot = 11.8578438185536 | epot = -74.0468428936599 | etot = -54.4566354595052 +846000 ekin = 7.35399612874066 | erot = 12.0875238819158 | epot = -73.8981554696971 | etot = -54.4566354590406 +847000 ekin = 6.99323530265824 | erot = 12.2936929401837 | epot = -73.7435637010834 | etot = -54.4566354582415 +848000 ekin = 6.66076569760595 | erot = 12.476513505272 | epot = -73.5939146600918 | etot = -54.4566354572138 +849000 ekin = 6.36668003284545 | erot = 12.6405664289168 | epot = -73.4638819178322 | etot = -54.45663545607 +850000 ekin = 6.11988143343135 | erot = 12.7936422801385 | epot = -73.3701591685048 | etot = -54.4566354549349 +851000 ekin = 5.9277602422565 | erot = 12.9452003506214 | epot = -73.3295960467989 | etot = -54.4566354539209 +852000 ekin = 5.79602796366905 | erot = 13.1047455614325 | epot = -73.3574089782281 | etot = -54.4566354531266 +853000 ekin = 5.72859704152406 | erot = 13.2803568755571 | epot = -73.4655893697262 | etot = -54.4566354526451 +854000 ekin = 5.72746205359738 | erot = 13.4775571123792 | epot = -73.6616546184891 | etot = -54.4566354525126 +855000 ekin = 5.79260154210359 | erot = 13.6986462729226 | epot = -73.9478832677686 | etot = -54.4566354527424 +856000 ekin = 5.92195007057475 | erot = 13.9425386772173 | epot = -74.3211242010997 | etot = -54.4566354533076 +857000 ekin = 6.11148060846784 | erot = 14.2050613164122 | epot = -74.7731773790288 | etot = -54.4566354541488 +858000 ekin = 6.35540247729863 | erot = 14.4795962341537 | epot = -75.2916341666453 | etot = -54.456635455193 +859000 ekin = 6.6464375003053 | erot = 14.7578922330101 | epot = -75.8609651896848 | etot = -54.4566354563695 +860000 ekin = 6.97610349830149 | erot = 15.0308449598478 | epot = -76.4635839157752 | etot = -54.4566354576259 +861000 ekin = 7.3349249363496 | erot = 15.2890679300596 | epot = -77.0806283253549 | etot = -54.4566354589457 +862000 ekin = 7.71251467470176 | erot = 15.5231591806792 | epot = -77.6923093157189 | etot = -54.4566354603379 +863000 ekin = 8.09752575484634 | erot = 15.7236923479157 | epot = -78.2778535645897 | etot = -54.4566354618277 +864000 ekin = 8.47754136486205 | erot = 15.8810831527475 | epot = -78.8152599810381 | etot = -54.4566354634286 +865000 ekin = 8.83903083982985 | erot = 15.9855505169334 | epot = -79.2812168218813 | etot = -54.456635465118 +866000 ekin = 9.16752990645287 | erot = 16.0273731150022 | epot = -79.6515384882752 | etot = -54.4566354668201 +867000 ekin = 9.44819483540946 | erot = 15.997539865398 | epot = -79.9023701692061 | etot = -54.4566354683986 +868000 ekin = 9.66683066873641 | erot = 15.8887400708614 | epot = -80.0122062092691 | etot = -54.4566354696714 +869000 ekin = 9.81140211470355 | erot = 15.6964846394016 | epot = -79.9645222245439 | etot = -54.4566354704387 +870000 ekin = 9.87390363906791 | erot = 15.4200471696184 | epot = -79.7505862792118 | etot = -54.4566354705255 +871000 ekin = 9.8523095259315 | erot = 15.0629113172219 | epot = -79.3718563129752 | etot = -54.4566354698218 +872000 ekin = 9.752187308027 | erot = 14.6325332986052 | epot = -78.841356074952 | etot = -54.4566354683198 +873000 ekin = 9.58749579142185 | erot = 14.1394452329319 | epot = -78.1835764904824 | etot = -54.4566354661287 +874000 ekin = 9.38014472395005 | erot = 13.5959424947095 | epot = -77.4327226821286 | etot = -54.4566354634691 +875000 ekin = 9.15807680471866 | erot = 13.014707802176 | epot = -76.6294200675408 | etot = -54.4566354606461 +876000 ekin = 8.95192933213213 | erot = 12.4076841945948 | epot = -75.816248984735 | etot = -54.4566354580081 +877000 ekin = 8.79071144345444 | erot = 11.7853760071662 | epot = -75.0327229065074 | etot = -54.4566354558868 +878000 ekin = 8.69731943591344 | erot = 11.1566317214223 | epot = -74.3105866118547 | etot = -54.456635454519 +879000 ekin = 8.68495451684523 | erot = 10.5288962872203 | epot = -73.6704862580452 | etot = -54.4566354539797 +880000 ekin = 8.75541640190843 | erot = 9.90888240825742 | epot = -73.1209342643213 | etot = -54.4566354541554 +881000 ekin = 8.8997445293349 | erot = 9.30353954409839 | epot = -72.6599195282146 | etot = -54.4566354547813 +882000 ekin = 9.10092859929824 | erot = 8.72108289024305 | epot = -72.2786469450737 | etot = -54.4566354555324 +883000 ekin = 9.33776725236621 | erot = 8.17174677407215 | epot = -71.9661494825623 | etot = -54.456635456124 +884000 ekin = 9.58873539183595 | erot = 7.66794414586939 | epot = -71.7133149940986 | etot = -54.4566354563932 +885000 ekin = 9.83498174992465 | erot = 7.22368667480856 | epot = -71.5153038810381 | etot = -54.4566354563048 +886000 ekin = 10.0620936934736 | erot = 6.85337791012132 | epot = -71.3721070595231 | etot = -54.4566354559282 +887000 ekin = 10.2607225025527 | erot = 6.57029245231516 | epot = -71.2876504102503 | etot = -54.4566354553824 +888000 ekin = 10.4263755446124 | erot = 6.38509300456668 | epot = -71.2681040039826 | etot = -54.4566354548035 +889000 ekin = 10.5586710814385 | erot = 6.30462943885317 | epot = -71.319935974615 | etot = -54.4566354543233 +890000 ekin = 10.6602540894462 | erot = 6.3311170754918 | epot = -71.4480066190011 | etot = -54.4566354540632 +891000 ekin = 10.7355099946819 | erot = 6.46170576302369 | epot = -71.6538512118289 | etot = -54.4566354541233 +892000 ekin = 10.7892241406154 | erot = 6.68844891426448 | epot = -71.9343085094461 | etot = -54.4566354545662 +893000 ekin = 10.8253819948177 | erot = 6.99871565289404 | epot = -72.280733103109 | etot = -54.4566354553972 +894000 ekin = 10.8463299662712 | erot = 7.37610035056202 | epot = -72.6790657733836 | etot = -54.4566354565504 +895000 ekin = 10.852475486525 | erot = 7.80183940289732 | epot = -73.1109503473091 | etot = -54.4566354578867 +896000 ekin = 10.8425858689659 | erot = 8.25664380954496 | epot = -73.5558651377289 | etot = -54.456635459218 +897000 ekin = 10.8145780999263 | erot = 8.72272211941494 | epot = -73.9939356796854 | etot = -54.4566354603442 +898000 ekin = 10.7665424605736 | erot = 9.18564804398081 | epot = -74.4088259656637 | etot = -54.4566354611092 +899000 ekin = 10.6976805034733 | erot = 9.63567769333504 | epot = -74.7899936582461 | etot = -54.4566354614378 +900000 ekin = 10.6088887087272 | erot = 10.0681851806236 | epot = -75.1337093507081 | etot = -54.4566354613573 +901000 ekin = 10.502853007353 | erot = 10.4830654351765 | epot = -75.4425539035197 | etot = -54.4566354609902 +902000 ekin = 10.3836771774535 | erot = 10.8832063665621 | epot = -75.7235190045351 | etot = -54.4566354605195 +903000 ekin = 10.2561979891383 | erot = 11.2723815658634 | epot = -75.9852150151384 | etot = -54.4566354601367 +904000 ekin = 10.1252127005282 | erot = 11.6530755864755 | epot = -76.2349237469979 | etot = -54.4566354599942 +905000 ekin = 9.99485047044705 | erot = 12.0247708238103 | epot = -76.4762567544226 | etot = -54.4566354601653 +906000 ekin = 9.86826182519167 | erot = 12.3830923597808 | epot = -76.7079896456003 | etot = -54.4566354606279 +907000 ekin = 9.74769326327752 | erot = 12.7199654418464 | epot = -76.9242941664046 | etot = -54.4566354612807 +908000 ekin = 9.63488321935044 | erot = 13.024659583975 | epot = -77.1161782653058 | etot = -54.4566354619803 +909000 ekin = 9.53160068472383 | erot = 13.2853599353513 | epot = -77.2735960826646 | etot = -54.4566354625895 +910000 ekin = 9.44009501998067 | erot = 13.4908067507586 | epot = -77.3875372337547 | etot = -54.4566354630154 +911000 ekin = 9.36326455556512 | erot = 13.6316252373525 | epot = -77.4515252561402 | etot = -54.4566354632226 +912000 ekin = 9.30446941107284 | erot = 13.7011923330111 | epot = -77.4622972073039 | etot = -54.45663546322 +913000 ekin = 9.26705259278318 | erot = 13.6961250397271 | epot = -77.419813095547 | etot = -54.4566354630367 +914000 ekin = 9.25372341949208 | erot = 13.6165806074811 | epot = -77.3269394896719 | etot = -54.4566354626987 +915000 ekin = 9.26596340708621 | erot = 13.4664769842073 | epot = -77.1890758535215 | etot = -54.4566354622281 +916000 ekin = 9.30355576102913 | erot = 13.2535559655594 | epot = -77.0137471882459 | etot = -54.4566354616573 +917000 ekin = 9.36426903858459 | erot = 12.9890809272589 | epot = -76.809985426892 | etot = -54.4566354610485 +918000 ekin = 9.44369101175022 | erot = 12.6869990269965 | epot = -76.587325499227 | etot = -54.4566354604803 +919000 ekin = 9.53522052882113 | erot = 12.3625891360067 | epot = -76.3544451248775 | etot = -54.4566354600497 +920000 ekin = 9.63025415658243 | erot = 12.0308380430302 | epot = -76.1177276594349 | etot = -54.4566354598223 +921000 ekin = 9.71861106511874 | erot = 11.7049052779173 | epot = -75.8801518028705 | etot = -54.4566354598345 +922000 ekin = 9.78920770644036 | erot = 11.3950002816103 | epot = -75.6408434481097 | etot = -54.4566354600591 +923000 ekin = 9.83093885317139 | erot = 11.1078500466024 | epot = -75.3954243602039 | etot = -54.4566354604301 +924000 ekin = 9.83367208378622 | erot = 10.8467682564577 | epot = -75.1370758010956 | etot = -54.4566354608517 +925000 ekin = 9.78923699199639 | erot = 10.6122146417245 | epot = -74.8580870949345 | etot = -54.4566354612136 +926000 ekin = 9.69228799630493 | erot = 10.4026778523962 | epot = -74.5516013101181 | etot = -54.456635461417 +927000 ekin = 9.54094420680802 | erot = 10.2157130838007 | epot = -74.2132927519865 | etot = -54.4566354613778 +928000 ekin = 9.3371459859503 | erot = 10.0489976142885 | epot = -73.8427790612753 | etot = -54.4566354610365 +929000 ekin = 9.08668869599518 | erot = 9.90129105968912 | epot = -73.4446152160518 | etot = -54.4566354603675 +930000 ekin = 8.79893949160058 | erot = 9.77317491044661 | epot = -73.0287498614319 | etot = -54.4566354593847 +931000 ekin = 8.48625276384768 | erot = 9.66741161204924 | epot = -72.6102998340512 | etot = -54.4566354581543 +932000 ekin = 8.16311074513819 | erot = 9.58874585509042 | epot = -72.2084920570281 | etot = -54.4566354567995 +933000 ekin = 7.84503269780539 | erot = 9.54303556689035 | epot = -71.8447037201951 | etot = -54.4566354554993 +934000 ekin = 7.54732721404963 | erot = 9.53576382282306 | epot = -71.5397264913334 | etot = -54.4566354544607 +935000 ekin = 7.28379852832834 | erot = 9.57018935591102 | epot = -71.3106233381242 | etot = -54.4566354538848 +936000 ekin = 7.06554340229853 | erot = 9.64555160732505 | epot = -71.167730463548 | etot = -54.4566354539244 +937000 ekin = 6.89998137838447 | erot = 9.75579580002511 | epot = -71.112412633057 | etot = -54.4566354546474 +938000 ekin = 6.79024863688773 | erot = 9.88921936738739 | epot = -71.1361034602903 | etot = -54.4566354560152 +939000 ekin = 6.73505698751703 | erot = 10.0294464266678 | epot = -71.2211388720031 | etot = -54.4566354578183 +940000 ekin = 6.72907691272921 | erot = 10.1573224430157 | epot = -71.3430348156531 | etot = -54.4566354599082 +941000 ekin = 6.7638392322072 | erot = 10.2535241006084 | epot = -71.473998794711 | etot = -54.4566354618954 +942000 ekin = 6.82912409655559 | erot = 10.3022923171274 | epot = -71.5880518771063 | etot = -54.4566354634233 +943000 ekin = 6.91476596974007 | erot = 10.2946315405203 | epot = -71.6660329744438 | etot = -54.4566354641834 +944000 ekin = 7.01269053560795 | erot = 10.2304790515295 | epot = -71.6998050511278 | etot = -54.4566354639903 +945000 ekin = 7.11873167357596 | erot = 10.1191217606592 | epot = -71.6944888971226 | etot = -54.4566354628875 +946000 ekin = 7.23341535201951 | erot = 9.97742521428816 | epot = -71.6674760275169 | etot = -54.4566354612092 +947000 ekin = 7.36083754475568 | erot = 9.82603454656194 | epot = -71.6435075508528 | etot = -54.4566354595352 +948000 ekin = 7.50549771867048 | erot = 9.68450715332286 | epot = -71.646640330475 | etot = -54.4566354584817 +949000 ekin = 7.66836590288662 | erot = 9.56693750756918 | epot = -71.6919388688627 | etot = -54.4566354584069 +950000 ekin = 7.8444636655597 | erot = 9.47955332201817 | epot = -71.7806524468177 | etot = -54.4566354592398 +951000 ekin = 8.02362258957402 | erot = 9.42089965829233 | epot = -71.9011577084041 | etot = -54.4566354605377 +952000 ekin = 8.19401979343905 | erot = 9.38404388099782 | epot = -72.0346991362141 | etot = -54.4566354617773 +953000 ekin = 8.34627037919898 | erot = 9.35945524415897 | epot = -72.1623610859837 | etot = -54.4566354626257 +954000 ekin = 8.47579105972131 | erot = 9.3373146667663 | epot = -72.2697411895169 | etot = -54.4566354630293 +955000 ekin = 8.58263553139959 | erot = 9.308823031816 | epot = -72.3480940263229 | etot = -54.4566354631073 +956000 ekin = 8.66958271584179 | erot = 9.26689225473929 | epot = -72.393110433665 | etot = -54.4566354630839 +957000 ekin = 8.73983792556415 | erot = 9.20645883858331 | epot = -72.402932227037 | etot = -54.4566354628896 +958000 ekin = 8.79532848877231 | erot = 9.12577516410996 | epot = -72.3777391154678 | etot = -54.4566354625855 +959000 ekin = 8.83590266111342 | erot = 9.02777800336421 | epot = -72.3203161266023 | etot = -54.4566354621246 +960000 ekin = 8.85930075562178 | erot = 8.92058787880297 | epot = -72.2365240958907 | etot = -54.456635461466 +961000 ekin = 8.86161651519074 | erot = 8.8176620297481 | epot = -72.1359140055372 | etot = -54.4566354605984 +962000 ekin = 8.83799666717614 | erot = 8.73718807970271 | epot = -72.0318202064324 | etot = -54.4566354595536 +963000 ekin = 8.7834038645067 | erot = 8.70071313770526 | epot = -71.9407524606206 | etot = -54.4566354584087 +964000 ekin = 8.6933315650967 | erot = 8.73109905622396 | epot = -71.8810660786001 | etot = -54.4566354572794 +965000 ekin = 8.56440365903402 | erot = 8.84996493880067 | epot = -71.8710040541396 | etot = -54.4566354563049 +966000 ekin = 8.39482523796214 | erot = 9.07485296714587 | epot = -71.9263136607553 | etot = -54.4566354556473 +967000 ekin = 8.18467818887415 | erot = 9.41644113229026 | epot = -72.0577547766049 | etot = -54.4566354554405 +968000 ekin = 7.93626974430701 | erot = 9.8761337464021 | epot = -72.2690389465259 | etot = -54.4566354558168 +969000 ekin = 7.65431026894464 | erot = 10.4442911838587 | epot = -72.5552369095504 | etot = -54.4566354567471 +970000 ekin = 7.34450165167553 | erot = 11.1010614724236 | epot = -72.9021985821619 | etot = -54.4566354580628 +971000 ekin = 7.01497831136109 | erot = 11.8180138555475 | epot = -73.2896276264753 | etot = -54.4566354595667 +972000 ekin = 6.67661988307432 | erot = 12.561002201264 | epot = -73.6942575453412 | etot = -54.4566354610029 +973000 ekin = 6.34325563533771 | erot = 13.2935365140162 | epot = -74.093427611541 | etot = -54.4566354621871 +974000 ekin = 6.03126679101612 | erot = 13.9800756161257 | epot = -74.467977870057 | etot = -54.4566354629151 +975000 ekin = 5.75832704440613 | erot = 14.5910245181588 | epot = -74.8059870256856 | etot = -54.4566354631207 +976000 ekin = 5.54248690291485 | erot = 15.1042545810727 | epot = -75.103376946877 | etot = -54.4566354628895 +977000 ekin = 5.4003503184872 | erot = 15.5056612502236 | epot = -75.3626470311159 | etot = -54.4566354624051 +978000 ekin = 5.34501003153766 | erot = 15.7884985247711 | epot = -75.5901440181963 | etot = -54.4566354618875 +979000 ekin = 5.38417633217786 | erot = 15.9518932070818 | epot = -75.7927050007967 | etot = -54.456635461537 +980000 ekin = 5.51889158471155 | erot = 15.999058478668 | epot = -75.9745855248649 | etot = -54.4566354614853 +981000 ekin = 5.74308889432032 | erot = 15.9356762595534 | epot = -76.1354006156442 | etot = -54.4566354617704 +982000 ekin = 6.04407260764492 | erot = 15.7687916692872 | epot = -76.2694997392642 | etot = -54.456635462332 +983000 ekin = 6.4038298993232 | erot = 15.5063975907864 | epot = -76.3668629531362 | etot = -54.4566354630267 +984000 ekin = 6.80095841871057 | erot = 15.1576983609449 | epot = -76.4152922433134 | etot = -54.456635463658 +985000 ekin = 7.21291844142515 | erot = 14.7338425283028 | epot = -76.4033964337531 | etot = -54.4566354640251 +986000 ekin = 7.61828265636069 | erot = 14.2487453064303 | epot = -76.3236634267622 | etot = -54.4566354639712 +987000 ekin = 7.99866441020991 | erot = 13.7195510825214 | epot = -76.17485095616 | etot = -54.4566354634287 +988000 ekin = 8.34006634563207 | erot = 13.1663738041721 | epot = -75.9630756122385 | etot = -54.4566354624343 +989000 ekin = 8.63350862200756 | erot = 12.6111857672338 | epot = -75.7013298503602 | etot = -54.4566354611189 +990000 ekin = 8.87494555503115 | erot = 12.0760163566083 | epot = -75.4075973713094 | etot = -54.45663545967 +991000 ekin = 9.06461955877742 | erot = 11.5808385824354 | epot = -75.1020935994994 | etot = -54.4566354582866 +992000 ekin = 9.20608865934225 | erot = 11.1415830196626 | epot = -74.8043071361417 | etot = -54.4566354571369 +993000 ekin = 9.3051781291951 | erot = 10.7686313368412 | epot = -74.5304449223712 | etot = -54.4566354563349 +994000 ekin = 9.36905574676181 | erot = 10.4659766382208 | epot = -74.2916678409143 | etot = -54.4566354559316 +995000 ekin = 9.4055413677824 | erot = 10.2310751484372 | epot = -74.0932519721414 | etot = -54.4566354559218 +996000 ekin = 9.42266810575618 | erot = 10.055304234773 | epot = -73.934607796785 | etot = -54.4566354562558 +997000 ekin = 9.42843932276535 | erot = 9.92490942423686 | epot = -73.8099842038573 | etot = -54.4566354568551 +998000 ekin = 9.43069348804015 | erot = 9.82234985059454 | epot = -73.7096787962489 | etot = -54.4566354576142 +999000 ekin = 9.43700002885815 | erot = 9.72798019148381 | epot = -73.6216156787693 | etot = -54.4566354584274 +1000000 ekin = 9.45454475437508 | erot = 9.62197027192603 | epot = -73.5331504854538 | etot = -54.4566354591527 + 1000000 352.42265 -75.546285 2.0131342 -64.078606 -0.0098335381 39304000 +Loop time of 9.84056 on 1 procs for 1000000 steps with 10 atoms + +Performance: 149.787 ns/day, 0.160 hours/ns, 101620.202 timesteps/s, 1.016 Matom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.6388 | 7.6388 | 7.6388 | 0.0 | 77.63 +Bond | 0.4116 | 0.4116 | 0.4116 | 0.0 | 4.18 +Neigh | 0.012626 | 0.012626 | 0.012626 | 0.0 | 0.13 +Comm | 0.25713 | 0.25713 | 0.25713 | 0.0 | 2.61 +Output | 0.11932 | 0.11932 | 0.11932 | 0.0 | 1.21 +Modify | 1.1253 | 1.1253 | 1.1253 | 0.0 | 11.44 +Other | | 0.2758 | | | 2.80 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..d9917b5143 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1113 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 25.179212 + ghost atom cutoff = 32.4 + binsize = 12.589606, bins = 28 28 28 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8452930576479 | etot = -54.4566354061168 +Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.414328 2.5690347 -71.23842 -0.031164648 39304000 +1000 ekin = 6.43820748574481 | erot = 17.3362209220524 | epot = -78.2310638156467 | etot = -54.4566354078494 +2000 ekin = 6.25962687713457 | erot = 17.7614973153004 | epot = -78.4777596014537 | etot = -54.4566354090187 +3000 ekin = 6.07700448778499 | erot = 18.0349390575317 | epot = -78.5685789546716 | etot = -54.4566354093549 +4000 ekin = 5.89744243690135 | erot = 18.1444655563223 | epot = -78.4985434019984 | etot = -54.4566354087747 +5000 ekin = 5.72921495795417 | erot = 18.089813534545 | epot = -78.2756638998997 | etot = -54.4566354074005 +6000 ekin = 5.58102962967702 | erot = 17.8818907378652 | epot = -77.9195557730909 | etot = -54.4566354055487 +7000 ekin = 5.46083564262917 | erot = 17.5394365844243 | epot = -77.4569076305326 | etot = -54.4566354034791 +8000 ekin = 5.37466374419897 | erot = 17.0860544650632 | epot = -76.9173536106637 | etot = -54.4566354014016 +9000 ekin = 5.32595754281565 | erot = 16.5482852541265 | epot = -76.3308781963651 | etot = -54.456635399423 +10000 ekin = 5.31554676342212 | erot = 15.9544138469034 | epot = -75.726596007792 | etot = -54.4566353974665 +11000 ekin = 5.34211698054861 | erot = 15.3332614944564 | epot = -75.1320138708453 | etot = -54.4566353958403 +12000 ekin = 5.40287038471206 | erot = 14.7110834230834 | epot = -74.5705892022623 | etot = -54.4566353944669 +13000 ekin = 5.49411526233303 | erot = 14.1110915850697 | epot = -74.061842240842 | etot = -54.4566353934393 +14000 ekin = 5.61166305682739 | erot = 13.5517399019597 | epot = -73.620038351625 | etot = -54.4566353928379 +15000 ekin = 5.75104953856992 | erot = 13.0453199784602 | epot = -73.2530049096301 | etot = -54.4566353926 +16000 ekin = 5.90767197595969 | erot = 12.5986167018217 | epot = -72.9629240705716 | etot = -54.4566353927902 +17000 ekin = 6.07693584949018 | erot = 12.2121424091129 | epot = -72.7457136520755 | etot = -54.4566353934724 +18000 ekin = 6.25447802454953 | erot = 11.8809715590397 | epot = -72.5920849774633 | etot = -54.456635393874 +19000 ekin = 6.43644156574403 | erot = 11.5970868983705 | epot = -72.4901638588708 | etot = -54.4566353947562 +20000 ekin = 6.61975078718435 | erot = 11.3493268347886 | epot = -72.4257130174612 | etot = -54.4566353954882 +21000 ekin = 6.80231654537102 | erot = 11.1279852357804 | epot = -72.3869371771082 | etot = -54.4566353959567 +22000 ekin = 6.98310666039517 | erot = 10.9264899080746 | epot = -72.3662319645786 | etot = -54.4566353961088 +23000 ekin = 7.16204136914452 | erot = 10.7423471683523 | epot = -72.3610239334526 | etot = -54.4566353959558 +24000 ekin = 7.33971202276069 | erot = 10.5772893708791 | epot = -72.3736367892021 | etot = -54.4566353955622 +25000 ekin = 7.51694389098104 | erot = 10.4366021288186 | epot = -72.4101814148953 | etot = -54.4566353950956 +26000 ekin = 7.69428547961043 | erot = 10.3277743414165 | epot = -72.4786952155958 | etot = -54.4566353945689 +27000 ekin = 7.87150355456855 | erot = 10.2597385959262 | epot = -72.5878775446629 | etot = -54.4566353941681 +28000 ekin = 8.04704621231831 | erot = 10.2410408314319 | epot = -72.7447224377784 | etot = -54.4566353940281 +29000 ekin = 8.21759311371884 | erot = 10.2782069424416 | epot = -72.9524354504283 | etot = -54.4566353942678 +30000 ekin = 8.37773815926537 | erot = 10.3742402092557 | epot = -73.2086137634978 | etot = -54.4566353949767 +31000 ekin = 8.51990636063666 | erot = 10.5273635253436 | epot = -73.5039052821701 | etot = -54.4566353961898 +32000 ekin = 8.63465075758022 | erot = 10.7302372452282 | epot = -73.8215234006611 | etot = -54.4566353978527 +33000 ekin = 8.71148242170772 | erot = 10.9699568578571 | epot = -74.138074679361 | etot = -54.4566353997962 +34000 ekin = 8.74030401673744 | erot = 11.2291118958909 | epot = -74.4260513143626 | etot = -54.4566354017342 +35000 ekin = 8.71331738120349 | erot = 11.4879439611377 | epot = -74.6578967456826 | etot = -54.4566354033414 +36000 ekin = 8.6270076806576 | erot = 11.7272655611852 | epot = -74.8109086460857 | etot = -54.4566354042429 +37000 ekin = 8.48360459165283 | erot = 11.9311379268702 | epot = -74.871377923066 | etot = -54.456635404543 +38000 ekin = 8.29146113848127 | erot = 12.0877506878437 | epot = -74.8358472300847 | etot = -54.4566354037597 +39000 ekin = 8.06413250091585 | erot = 12.193934384732 | epot = -74.7147022878405 | etot = -54.4566354021927 +40000 ekin = 7.81835387769415 | erot = 12.2536662217397 | epot = -74.5286554998775 | etot = -54.4566354004436 +41000 ekin = 7.57154460494732 | erot = 12.2737017000968 | epot = -74.3018817037919 | etot = -54.4566353987478 +42000 ekin = 7.33953370634753 | erot = 12.2616149193731 | epot = -74.0577840229946 | etot = -54.4566353972739 +43000 ekin = 7.13480148719676 | erot = 12.2251511246247 | epot = -73.8165880080337 | etot = -54.4566353962123 +44000 ekin = 6.96550034046782 | erot = 12.1705709864272 | epot = -73.5927067224907 | etot = -54.4566353955957 +45000 ekin = 6.83524619732735 | erot = 12.1023709627633 | epot = -73.3942525554547 | etot = -54.456635395364 +46000 ekin = 6.74354326448681 | erot = 12.0237258448786 | epot = -73.2239045047614 | etot = -54.456635395396 +47000 ekin = 6.68665553239108 | erot = 11.9373578617843 | epot = -73.0806487897224 | etot = -54.456635395547 +48000 ekin = 6.65871606123777 | erot = 11.8463393902399 | epot = -72.9616908473445 | etot = -54.4566353958669 +49000 ekin = 6.65288529209096 | erot = 11.753790570883 | epot = -72.8633112588596 | etot = -54.4566353958856 +50000 ekin = 6.66236602673595 | erot = 11.6656457317317 | epot = -72.7846471541945 | etot = -54.4566353957269 +51000 ekin = 6.6811133846848 | erot = 11.5899588724781 | epot = -72.7277076525686 | etot = -54.4566353954056 +52000 ekin = 6.70418283073775 | erot = 11.5360342718575 | epot = -72.6968524975888 | etot = -54.4566353949935 +53000 ekin = 6.72772596002251 | erot = 11.5133896479184 | epot = -72.6977510025402 | etot = -54.4566353945994 +54000 ekin = 6.74871529529539 | erot = 11.530730873965 | epot = -72.7360815636084 | etot = -54.456635394348 +55000 ekin = 6.76452000506643 | erot = 11.5943437358558 | epot = -72.8154991352808 | etot = -54.4566353943586 +56000 ekin = 6.77244089755618 | erot = 11.7063368897017 | epot = -72.9354131819756 | etot = -54.4566353947177 +57000 ekin = 6.76933125219097 | erot = 11.8641785052097 | epot = -73.0901451528751 | etot = -54.4566353954744 +58000 ekin = 6.75138787630819 | erot = 12.0602581117039 | epot = -73.2682813846355 | etot = -54.4566353966234 +59000 ekin = 6.71417211137197 | erot = 12.2820346405445 | epot = -73.4528421500115 | etot = -54.4566353980951 +60000 ekin = 6.65291138938061 | erot = 12.5128606065817 | epot = -73.6224073957175 | etot = -54.4566353997552 +61000 ekin = 6.56310936736069 | erot = 12.7334757971155 | epot = -73.7532205658834 | etot = -54.4566354014071 +62000 ekin = 6.44146738962339 | erot = 12.924115378406 | epot = -73.8222181708354 | etot = -54.456635402806 +63000 ekin = 6.28706349170159 | erot = 13.0670025811126 | epot = -73.8107014767365 | etot = -54.4566354039223 +64000 ekin = 6.10266894648004 | erot = 13.1477550766289 | epot = -73.707059427161 | etot = -54.4566354040521 +65000 ekin = 5.89591961177657 | erot = 13.159243189225 | epot = -73.5117982043025 | etot = -54.4566354033009 +66000 ekin = 5.67987986272372 | erot = 13.1031941166757 | epot = -73.2397093810282 | etot = -54.4566354016288 +67000 ekin = 5.47247153600082 | erot = 12.9892792342589 | epot = -72.9183861696817 | etot = -54.456635399422 +68000 ekin = 5.29472138366983 | erot = 12.8325717552517 | epot = -72.5839285358207 | etot = -54.4566353968992 +69000 ekin = 5.16838664772562 | erot = 12.6515520795182 | epot = -72.2765741217841 | etot = -54.4566353945403 +70000 ekin = 5.11229587755497 | erot = 12.4645483617666 | epot = -72.0334796321513 | etot = -54.4566353928297 +71000 ekin = 5.13861822273141 | erot = 12.286155039687 | epot = -71.8814086546595 | etot = -54.456635392241 +72000 ekin = 5.24919776269878 | erot = 12.1240996084996 | epot = -71.8299327640232 | etot = -54.4566353928249 +73000 ekin = 5.43492595011674 | erot = 11.9780482590885 | epot = -71.8696096036112 | etot = -54.4566353944059 +74000 ekin = 5.67784516722565 | erot = 11.8411405072579 | epot = -71.9756210710773 | etot = -54.4566353965938 +75000 ekin = 5.95413179780636 | erot = 11.7025554045176 | epot = -72.113322601217 | etot = -54.456635398893 +76000 ekin = 6.23821902238342 | erot = 11.550835238764 | epot = -72.2456896619923 | etot = -54.4566354008449 +77000 ekin = 6.50672473640307 | erot = 11.376950900624 | epot = -72.3403110391609 | etot = -54.4566354021339 +78000 ekin = 6.74134494190868 | erot = 11.176319005782 | epot = -72.3742993503304 | etot = -54.4566354026398 +79000 ekin = 6.93029998725172 | erot = 10.9493831098239 | epot = -72.3363184995026 | etot = -54.456635402427 +80000 ekin = 7.06837455802717 | erot = 10.7008607206271 | epot = -72.2258706803366 | etot = -54.4566354016823 +81000 ekin = 7.1559261286265 | erot = 10.4381578436606 | epot = -72.0507193729194 | etot = -54.4566354006323 +82000 ekin = 7.19737523755975 | erot = 10.169620475243 | epot = -71.8236311122788 | etot = -54.4566353994761 +83000 ekin = 7.19964138072444 | erot = 9.90319185133819 | epot = -71.5594686304058 | etot = -54.4566353983432 +84000 ekin = 7.17082378076146 | erot = 9.64576283606872 | epot = -71.2732220141215 | etot = -54.4566353972913 +85000 ekin = 7.11924100547725 | erot = 9.40319183443934 | epot = -70.9790682362418 | etot = -54.4566353963252 +86000 ekin = 7.05280646949722 | erot = 9.18075710620435 | epot = -70.69019897113 | etot = -54.4566353954284 +87000 ekin = 6.97865213852087 | erot = 8.98373783121296 | epot = -70.4190253643134 | etot = -54.4566353945796 +88000 ekin = 6.90290745250038 | erot = 8.81787505324958 | epot = -70.1774178995224 | etot = -54.4566353937725 +89000 ekin = 6.8305664368472 | erot = 8.68957621789595 | epot = -69.9767780477601 | etot = -54.4566353930169 +90000 ekin = 6.76540803039386 | erot = 8.60583660610408 | epot = -69.8278800288341 | etot = -54.4566353923362 +91000 ekin = 6.70995822419679 | erot = 8.57392290473218 | epot = -69.7405165206908 | etot = -54.4566353917618 +92000 ekin = 6.6654938760643 | erot = 8.6008929317492 | epot = -69.7230221991413 | etot = -54.4566353913278 +93000 ekin = 6.6320939224086 | erot = 8.69302362042084 | epot = -69.7817529338974 | etot = -54.456635391068 +94000 ekin = 6.60873879578613 | erot = 8.85520324232627 | epot = -69.9205774291246 | etot = -54.4566353910122 +95000 ekin = 6.59345542312922 | erot = 9.08998001250007 | epot = -70.1400708268598 | etot = -54.4566353912305 +96000 ekin = 6.5834981640273 | erot = 9.39670336713002 | epot = -70.4368369228347 | etot = -54.4566353916773 +97000 ekin = 6.57557086190908 | erot = 9.77232035429913 | epot = -70.804526608599 | etot = -54.4566353923908 +98000 ekin = 6.56607746070764 | erot = 10.2103280886849 | epot = -71.2330409427607 | etot = -54.4566353933681 +99000 ekin = 6.55139785883052 | erot = 10.7005188751583 | epot = -71.7085521285791 | etot = -54.4566353945903 +100000 ekin = 6.5281974472124 | erot = 11.2290265012449 | epot = -72.2138593444665 | etot = -54.4566353960093 +101000 ekin = 6.49377694354365 | erot = 11.7787444180737 | epot = -72.7291567591601 | etot = -54.4566353975427 +102000 ekin = 6.44645975182853 | erot = 12.3302092947493 | epot = -73.2333044456477 | etot = -54.4566353990699 +103000 ekin = 6.38599188040413 | erot = 12.8629861678438 | epot = -73.7056134486895 | etot = -54.4566354004416 +104000 ekin = 6.31389917689136 | erot = 13.3574827218768 | epot = -74.1280173002666 | etot = -54.4566354014985 +105000 ekin = 6.23372050746358 | erot = 13.796936503081 | epot = -74.487292412784 | etot = -54.4566354022394 +106000 ekin = 6.15161195850888 | erot = 14.1683082609525 | epot = -74.7765556218311 | etot = -54.4566354023697 +107000 ekin = 6.07599644252632 | erot = 14.4651582362854 | epot = -74.997790080969 | etot = -54.4566354021573 +108000 ekin = 6.01224980359702 | erot = 14.6879762973655 | epot = -75.1568615023399 | etot = -54.4566354013773 +109000 ekin = 5.96718055298296 | erot = 14.843530208706 | epot = -75.2673461618521 | etot = -54.4566354001632 +110000 ekin = 5.94906585806687 | erot = 14.943394624523 | epot = -75.3490958813013 | etot = -54.4566353987115 +111000 ekin = 5.96692254396536 | erot = 15.0017732632805 | epot = -75.4253312044823 | etot = -54.4566353972364 +112000 ekin = 6.02963894580617 | erot = 15.0332002745141 | epot = -75.5194746162447 | etot = -54.4566353959245 +113000 ekin = 6.14472749189804 | erot = 15.0506190089294 | epot = -75.6519818961805 | etot = -54.456635395353 +114000 ekin = 6.31294119125814 | erot = 15.0641400294533 | epot = -75.8337166157251 | etot = -54.4566353950137 +115000 ekin = 6.53170723497647 | erot = 15.0810976270009 | epot = -76.0694402570546 | etot = -54.4566353950772 +116000 ekin = 6.79565473868305 | erot = 15.1058873747017 | epot = -76.3581775089261 | etot = -54.4566353955414 +117000 ekin = 7.09589353296846 | erot = 15.1399747310391 | epot = -76.6925036604087 | etot = -54.4566353964011 +118000 ekin = 7.42010913176748 | erot = 15.1818878453232 | epot = -77.0586323747352 | etot = -54.4566353976445 +119000 ekin = 7.75291308545818 | erot = 15.2271156041078 | epot = -77.4366640887991 | etot = -54.4566353992331 +120000 ekin = 8.07655694001048 | erot = 15.2680755527854 | epot = -77.8012678938729 | etot = -54.456635401077 +121000 ekin = 8.3720928345245 | erot = 15.2944252034459 | epot = -78.1231534409883 | etot = -54.4566354030179 +122000 ekin = 8.62097203571297 | erot = 15.2939565964165 | epot = -78.3715640369595 | etot = -54.4566354048301 +123000 ekin = 8.80691805373792 | erot = 15.2541302313797 | epot = -78.5176836913799 | etot = -54.4566354062623 +124000 ekin = 8.91774775140796 | erot = 15.1640393169118 | epot = -78.5384224754126 | etot = -54.4566354070929 +125000 ekin = 8.94673865107553 | erot = 15.0163758445778 | epot = -78.4197499028398 | etot = -54.4566354071866 +126000 ekin = 8.89353504113502 | erot = 14.8103810343866 | epot = -78.1605514820973 | etot = -54.4566354065757 +127000 ekin = 8.76295715660881 | erot = 14.5505246086881 | epot = -77.7701171706755 | etot = -54.4566354053786 +128000 ekin = 8.56412338279188 | erot = 14.2447148868095 | epot = -77.2654736732318 | etot = -54.4566354036303 +129000 ekin = 8.30999977775227 | erot = 13.9056008475451 | epot = -76.6722360268316 | etot = -54.4566354015342 +130000 ekin = 8.01598983357864 | erot = 13.5489784634651 | epot = -76.0216036963415 | etot = -54.4566353992978 +131000 ekin = 7.69860752663272 | erot = 13.1919736282187 | epot = -75.3472165519605 | etot = -54.4566353971091 +132000 ekin = 7.37433696937962 | erot = 12.851299020498 | epot = -74.6822713849979 | etot = -54.4566353951203 +133000 ekin = 7.05872362614942 | erot = 12.5417941515438 | epot = -74.0571531711352 | etot = -54.4566353934419 +134000 ekin = 6.76570888199004 | erot = 12.2753542959287 | epot = -73.4976985700589 | etot = -54.4566353921402 +135000 ekin = 6.50719363731323 | erot = 12.0602549647537 | epot = -73.0240839933238 | etot = -54.4566353912568 +136000 ekin = 6.29279008475048 | erot = 11.9007669358439 | epot = -72.6501924113933 | etot = -54.456635390799 +137000 ekin = 6.12970978276592 | erot = 11.7970576302993 | epot = -72.3834028038277 | etot = -54.4566353907625 +138000 ekin = 6.02274351233308 | erot = 11.7455123962492 | epot = -72.2248912997151 | etot = -54.4566353911327 +139000 ekin = 5.97430404723539 | erot = 11.7390412107208 | epot = -72.169980649849 | etot = -54.4566353918928 +140000 ekin = 5.98449840319435 | erot = 11.766192115145 | epot = -72.2073259113389 | etot = -54.4566353929996 +141000 ekin = 6.05122402382894 | erot = 11.8123445028313 | epot = -72.3202039210585 | etot = -54.4566353943982 +142000 ekin = 6.17031735772885 | erot = 11.8604415111205 | epot = -72.4873942648603 | etot = -54.456635396011 +143000 ekin = 6.33577810129594 | erot = 11.8919671618443 | epot = -72.6843806606496 | etot = -54.4566353975093 +144000 ekin = 6.54009118321911 | erot = 11.8891339130619 | epot = -72.8858604955051 | etot = -54.4566353992241 +145000 ekin = 6.77465866642021 | erot = 11.8352952468168 | epot = -73.0665893139978 | etot = -54.4566354007608 +146000 ekin = 7.03032727827779 | erot = 11.7160091899335 | epot = -73.2029718703312 | etot = -54.4566354021199 +147000 ekin = 7.29660189209746 | erot = 11.5221059419082 | epot = -73.2753432368922 | etot = -54.4566354028866 +148000 ekin = 7.56407690493411 | erot = 11.2503448019254 | epot = -73.271057109966 | etot = -54.4566354031065 +149000 ekin = 7.82544292003312 | erot = 10.9039979828626 | epot = -73.1860763056627 | etot = -54.456635402767 +150000 ekin = 8.07517324147515 | erot = 10.4929858681088 | epot = -73.0247945114901 | etot = -54.4566354019061 +151000 ekin = 8.30975251519315 | erot = 10.0330103746804 | epot = -72.7993982905134 | etot = -54.4566354006398 +152000 ekin = 8.52766332329339 | erot = 9.54393934172104 | epot = -72.5282380641334 | etot = -54.456635399119 +153000 ekin = 8.72913641124975 | erot = 9.04783809539102 | epot = -72.2336099041502 | etot = -54.4566353975094 +154000 ekin = 8.91570927169019 | erot = 8.56693447900203 | epot = -71.9392791466633 | etot = -54.4566353959711 +155000 ekin = 9.08966068414541 | erot = 8.1217860763806 | epot = -71.668082155165 | etot = -54.456635394639 +156000 ekin = 9.25339893961263 | erot = 7.72982624258207 | epot = -71.4398605758096 | etot = -54.4566353936149 +157000 ekin = 9.40888952795367 | erot = 7.4043648312674 | epot = -71.2698897521792 | etot = -54.4566353929582 +158000 ekin = 9.55717923885758 | erot = 7.15403664791629 | epot = -71.1678512794919 | etot = -54.456635392718 +159000 ekin = 9.69792111012121 | erot = 6.98265633604506 | epot = -71.1372128390497 | etot = -54.4566353928835 +160000 ekin = 9.82919776336712 | erot = 6.88943769583961 | epot = -71.1752708526339 | etot = -54.4566353934271 +161000 ekin = 9.94745815557405 | erot = 6.86952397448919 | epot = -71.273617524353 | etot = -54.4566353942898 +162000 ekin = 10.0476105552149 | erot = 6.91481023380469 | epot = -71.419056184406 | etot = -54.4566353953863 +163000 ekin = 10.1232836123725 | erot = 7.01503930069418 | epot = -71.5949583096716 | etot = -54.4566353966049 +164000 ekin = 10.1672576282714 | erot = 7.15913239145027 | epot = -71.7830254175348 | etot = -54.4566353978131 +165000 ekin = 10.1720616886925 | erot = 7.33667115267616 | epot = -71.9653682402332 | etot = -54.4566353988645 +166000 ekin = 10.1307181898823 | erot = 7.53939136045619 | epot = -72.1267449499579 | etot = -54.4566353996194 +167000 ekin = 10.037590674084 | erot = 7.76248640952783 | epot = -72.2567124835707 | etot = -54.4566353999589 +168000 ekin = 9.88925393886035 | erot = 8.00550722627906 | epot = -72.3513965649497 | etot = -54.4566353998102 +169000 ekin = 9.68526445660093 | erot = 8.27264999921073 | epot = -72.4145498549769 | etot = -54.4566353991653 +170000 ekin = 9.42867794112066 | erot = 8.57229328100171 | epot = -72.457606620215 | etot = -54.4566353980927 +171000 ekin = 9.1261691081717 | erot = 8.91577619747958 | epot = -72.4985807023853 | etot = -54.456635396734 +172000 ekin = 8.78767440912551 | erot = 9.3155762089852 | epot = -72.5598860133929 | etot = -54.4566353952822 +173000 ekin = 8.43089026296227 | erot = 9.784044663189 | epot = -72.6715703175853 | etot = -54.456635391434 +174000 ekin = 8.08808636306041 | erot = 10.3303519242776 | epot = -72.8750736787362 | etot = -54.4566353913982 +175000 ekin = 7.76683289792949 | erot = 10.9528766887188 | epot = -73.176344978273 | etot = -54.4566353916247 +176000 ekin = 7.47165533674071 | erot = 11.6455953906595 | epot = -73.5738861195204 | etot = -54.4566353921202 +177000 ekin = 7.20644207982307 | erot = 12.3989755240444 | epot = -74.0620529967119 | etot = -54.4566353928445 +178000 ekin = 6.97426478507405 | erot = 13.2002588275732 | epot = -74.6311590065916 | etot = -54.4566353939443 +179000 ekin = 6.77739061781677 | erot = 14.034248956951 | epot = -75.2682749696775 | etot = -54.4566353949098 +180000 ekin = 6.61743414637963 | erot = 14.8862774181183 | epot = -75.9603469603592 | etot = -54.4566353958613 +181000 ekin = 6.49561144162575 | erot = 15.7407037445534 | epot = -76.6929505832078 | etot = -54.4566353970286 +182000 ekin = 6.41305807096253 | erot = 16.5823414720865 | epot = -77.452034940881 | etot = -54.456635397832 +183000 ekin = 6.37104675400798 | erot = 17.3988622631897 | epot = -78.2265444156999 | etot = -54.4566353985022 +184000 ekin = 6.37106698283396 | erot = 18.1794275278836 | epot = -79.0071299097841 | etot = -54.4566353990665 +185000 ekin = 6.41462378113729 | erot = 18.9143606927311 | epot = -79.7856198734746 | etot = -54.4566353996061 +186000 ekin = 6.50261133383612 | erot = 19.5944597960639 | epot = -80.553706530162 | etot = -54.456635400262 +187000 ekin = 6.63422049770768 | erot = 20.2099561332651 | epot = -81.3008120321887 | etot = -54.456635401216 +188000 ekin = 6.80553106495658 | erot = 20.7492823612688 | epot = -82.011448828868 | etot = -54.4566354026426 +189000 ekin = 7.00817768192241 | erot = 21.1980708186833 | epot = -82.6628839052214 | etot = -54.4566354046157 +190000 ekin = 7.22864796075561 | erot = 21.5390297894763 | epot = -83.2243131572599 | etot = -54.456635407028 +191000 ekin = 7.4476762261859 | erot = 21.7493732842279 | epot = -83.6536849211055 | etot = -54.4566354106917 +192000 ekin = 7.64121438364872 | erot = 21.8048177890289 | epot = -83.9026675850806 | etot = -54.456635412403 +193000 ekin = 7.78824892260277 | erot = 21.6992058928584 | epot = -83.9440902285507 | etot = -54.4566354130896 +194000 ekin = 7.87254337485953 | erot = 21.437602193847 | epot = -83.7667809811829 | etot = -54.4566354124764 +195000 ekin = 7.88497345911802 | erot = 21.0375935324412 | epot = -83.3792024018214 | etot = -54.4566354102622 +196000 ekin = 7.82453658224934 | erot = 20.5298119321333 | epot = -82.8109839217721 | etot = -54.4566354073895 +197000 ekin = 7.69767210841737 | erot = 19.950811734812 | epot = -82.1051192473219 | etot = -54.4566354040925 +198000 ekin = 7.51634139121972 | erot = 19.3371432855416 | epot = -81.3101200775087 | etot = -54.4566354007473 +199000 ekin = 7.29564803023246 | erot = 18.7233240020315 | epot = -80.4756074302738 | etot = -54.4566353980098 +200000 ekin = 7.05166010690275 | erot = 18.1350524779769 | epot = -79.6433479808032 | etot = -54.4566353959236 +201000 ekin = 6.79981173468412 | erot = 17.5880304600566 | epot = -78.8444775892884 | etot = -54.4566353945477 +202000 ekin = 6.55389933641319 | erot = 17.0888778993463 | epot = -78.0994126296062 | etot = -54.4566353938467 +203000 ekin = 6.32553919621424 | erot = 16.6360378263841 | epot = -77.4182124163399 | etot = -54.4566353937415 +204000 ekin = 6.12389632660782 | erot = 16.2211717958518 | epot = -76.8017035165952 | etot = -54.4566353941356 +205000 ekin = 5.95555200640684 | erot = 15.8307416505757 | epot = -76.2429290519083 | etot = -54.4566353949257 +206000 ekin = 5.82446904491528 | erot = 15.4476864597769 | epot = -75.728790900684 | etot = -54.4566353959918 +207000 ekin = 5.73208912867381 | erot = 15.0532400346077 | epot = -75.2419645604683 | etot = -54.4566353971868 +208000 ekin = 5.67762302906544 | erot = 14.6289641823349 | epot = -74.7632226097329 | etot = -54.4566353983326 +209000 ekin = 5.65855387682248 | erot = 14.1589879691241 | epot = -74.2741772451826 | etot = -54.456635399236 +210000 ekin = 5.67127672991778 | erot = 13.6322671582832 | epot = -73.760179287929 | etot = -54.456635399728 +211000 ekin = 5.71170069345543 | erot = 13.0444908839498 | epot = -73.2128269771126 | etot = -54.4566353997073 +212000 ekin = 5.77562712093054 | erot = 12.3991887587355 | epot = -72.6314512788375 | etot = -54.4566353991715 +213000 ekin = 5.85883014811436 | erot = 11.7077170437825 | epot = -72.0231825901079 | etot = -54.4566353982111 +214000 ekin = 5.95693715945814 | erot = 10.9880856586548 | epot = -71.4016582150883 | etot = -54.4566353969753 +215000 ekin = 6.06530009270476 | erot = 10.2628764798238 | epot = -70.7848119681625 | etot = -54.456635395634 +216000 ekin = 6.17899119914079 | erot = 9.5566641239572 | epot = -70.1922907174491 | etot = -54.4566353943512 +217000 ekin = 6.29291855291775 | erot = 8.89336715125394 | epot = -69.6429210974408 | etot = -54.4566353932691 +218000 ekin = 6.40196857726172 | erot = 8.2938959967619 | epot = -69.1524999665194 | etot = -54.4566353924958 +219000 ekin = 6.501101734084 | erot = 7.77437623954234 | epot = -68.73211336572 | etot = -54.4566353920937 +220000 ekin = 6.58540342133204 | erot = 7.34511996776021 | epot = -68.3871587811666 | etot = -54.4566353920744 +221000 ekin = 6.65014690325988 | erot = 7.01039395844519 | epot = -68.1171762541006 | etot = -54.4566353923955 +222000 ekin = 6.69092576193491 | erot = 6.76891043700687 | epot = -67.9164715919178 | etot = -54.456635392976 +223000 ekin = 6.70387621885061 | erot = 6.61487073126159 | epot = -67.7753823438195 | etot = -54.4566353937073 +224000 ekin = 6.6859658221951 | erot = 6.53933741261943 | epot = -67.6819386292903 | etot = -54.4566353944758 +225000 ekin = 6.63529509868586 | erot = 6.53169516027613 | epot = -67.6236256540918 | etot = -54.4566353951298 +226000 ekin = 6.55134622983753 | erot = 6.58124861354915 | epot = -67.5892302390907 | etot = -54.456635395704 +227000 ekin = 6.4351258237356 | erot = 6.67786339098986 | epot = -67.5696246108199 | etot = -54.4566353960945 +228000 ekin = 6.2891982597207 | erot = 6.81242105498861 | epot = -67.5582547110039 | etot = -54.4566353962946 +229000 ekin = 6.11758034387043 | erot = 6.9773732234486 | epot = -67.551588963642 | etot = -54.4566353963229 +230000 ekin = 5.92553219663407 | erot = 7.16667727721339 | epot = -67.5488448700583 | etot = -54.4566353962108 +231000 ekin = 5.71928874368935 | erot = 7.37558258297045 | epot = -67.5515067226471 | etot = -54.4566353959873 +232000 ekin = 5.50576904745257 | erot = 7.60029005185209 | epot = -67.5626944950116 | etot = -54.4566353957069 +233000 ekin = 5.29228522017016 | erot = 7.83763848257012 | epot = -67.5865590981282 | etot = -54.456635395388 +234000 ekin = 5.08626778915252 | erot = 8.08497235755395 | epot = -67.6278755417667 | etot = -54.4566353950602 +235000 ekin = 4.89496149390852 | erot = 8.33993380345567 | epot = -67.6915306921206 | etot = -54.4566353947564 +236000 ekin = 4.72510766288859 | erot = 8.60023942151853 | epot = -67.7819824789156 | etot = -54.4566353945085 +237000 ekin = 4.58266891059355 | erot = 8.86352045028253 | epot = -67.9028247552247 | etot = -54.4566353943486 +238000 ekin = 4.4725435285652 | erot = 9.12714914792106 | epot = -68.0563280707871 | etot = -54.4566353943009 +239000 ekin = 4.39832589608195 | erot = 9.38815494537151 | epot = -68.2431162358287 | etot = -54.4566353943752 +240000 ekin = 4.36214482372901 | erot = 9.64329675760364 | epot = -68.4620769758926 | etot = -54.45663539456 +241000 ekin = 4.36460414736138 | erot = 9.88932905774764 | epot = -68.7105685999319 | etot = -54.4566353948228 +242000 ekin = 4.40483557566148 | erot = 10.1234012790534 | epot = -68.9848722498409 | etot = -54.456635395126 +243000 ekin = 4.4806558711343 | erot = 10.3436288280303 | epot = -69.2809200945631 | etot = -54.4566353953985 +244000 ekin = 4.58880538052901 | erot = 10.5497091929712 | epot = -69.5951499691031 | etot = -54.456635395603 +245000 ekin = 4.72523059106174 | erot = 10.7433050692489 | epot = -69.9251710560126 | etot = -54.4566353957019 +246000 ekin = 4.88536596035982 | erot = 10.9281953102969 | epot = -70.2701966663511 | etot = -54.4566353956944 +247000 ekin = 5.06437032892696 | erot = 11.1100753168562 | epot = -70.631081041388 | etot = -54.4566353956048 +248000 ekin = 5.25728039314947 | erot = 11.295977903806 | epot = -71.0098936924454 | etot = -54.45663539549 +249000 ekin = 5.4590578306862 | erot = 11.493349888506 | epot = -71.4090431146249 | etot = -54.4566353954327 +250000 ekin = 5.66452726893982 | erot = 11.7088807610528 | epot = -71.8300434255207 | etot = -54.4566353955281 +251000 ekin = 5.86822964772049 | erot = 11.9472357725923 | epot = -72.2721008161799 | etot = -54.4566353958671 +252000 ekin = 6.06424926084244 | erot = 12.2098996244403 | epot = -72.7307842817972 | etot = -54.4566353965145 +253000 ekin = 6.24611969949034 | erot = 12.4943889560497 | epot = -73.1971440530269 | etot = -54.4566353974869 +254000 ekin = 6.40686577704143 | erot = 12.7940520504554 | epot = -73.6575532262011 | etot = -54.4566353987043 +255000 ekin = 6.53934545678203 | erot = 13.0988013252464 | epot = -74.094782182033 | etot = -54.4566354000046 +256000 ekin = 6.63702718994409 | erot = 13.3967890648217 | epot = -74.4904516559556 | etot = -54.4566354011898 +257000 ekin = 6.69481406277285 | erot = 13.6763952361342 | epot = -74.8278447009679 | etot = -54.4566354020609 +258000 ekin = 6.70987363015829 | erot = 13.9283274305686 | epot = -75.0948364631864 | etot = -54.4566354024595 +259000 ekin = 6.68224111902752 | erot = 14.1473011903223 | epot = -75.2861777116964 | etot = -54.4566354023465 +260000 ekin = 6.6149121085367 | erot = 14.332625913678 | epot = -75.4041734240278 | etot = -54.4566354018132 +261000 ekin = 6.51341628163392 | erot = 14.487436852557 | epot = -75.4574885351744 | etot = -54.4566354009835 +262000 ekin = 6.38501100285228 | erot = 14.6175606151421 | epot = -75.4592070180357 | etot = -54.4566354000413 +263000 ekin = 6.23771961613781 | erot = 14.7299444235393 | epot = -75.4242994388476 | etot = -54.4566353991704 +264000 ekin = 6.07941608333323 | erot = 14.8311371615553 | epot = -75.3671886433762 | etot = -54.4566353984877 +265000 ekin = 5.91710326790354 | erot = 14.9261997269373 | epot = -75.2999383929177 | etot = -54.4566353980769 +266000 ekin = 5.75646622878376 | erot = 15.0179796909013 | epot = -75.2310813176621 | etot = -54.456635397977 +267000 ekin = 5.60176709254105 | erot = 15.1066567649974 | epot = -75.1650592557177 | etot = -54.4566353981793 +268000 ekin = 5.45614222906157 | erot = 15.1896161580118 | epot = -75.1023937856842 | etot = -54.4566353986109 +269000 ekin = 5.32233940193233 | erot = 15.2616013239948 | epot = -75.0405761254044 | etot = -54.4566353994772 +270000 ekin = 5.20386526321353 | erot = 15.3134126784878 | epot = -74.9739133416008 | etot = -54.4566353998994 +271000 ekin = 5.10636511575788 | erot = 15.3371670926565 | epot = -74.9001676083405 | etot = -54.4566353999261 +272000 ekin = 5.0388326775387 | erot = 15.3275595144047 | epot = -74.8230275914564 | etot = -54.456635399513 +273000 ekin = 5.0140854035876 | erot = 15.2821242951824 | epot = -74.7528450973405 | etot = -54.4566353985705 +274000 ekin = 5.04781979148567 | erot = 15.2024861316973 | epot = -74.706941320485 | etot = -54.4566353973021 +275000 ekin = 5.15587366097644 | erot = 15.0944379866226 | epot = -74.7069470435752 | etot = -54.4566353959761 +276000 ekin = 5.35005421474597 | erot = 14.9659067954337 | epot = -74.7725964054856 | etot = -54.4566353953059 +277000 ekin = 5.63375697520818 | erot = 14.8238362815561 | epot = -74.9142286522922 | etot = -54.4566353955279 +278000 ekin = 5.99906841358956 | erot = 14.6726954109915 | epot = -75.1283992213069 | etot = -54.4566353967258 +279000 ekin = 6.42677541448279 | erot = 14.5136733620326 | epot = -75.3970841751134 | etot = -54.456635398598 +280000 ekin = 6.88949881397129 | erot = 14.345769085061 | epot = -75.6919032996845 | etot = -54.4566354006523 +281000 ekin = 7.35667779023604 | erot = 14.1678579049855 | epot = -75.9811710982522 | etot = -54.4566354030307 +282000 ekin = 7.7988383699336 | erot = 13.978315493388 | epot = -76.2337892675015 | etot = -54.4566354041799 +283000 ekin = 8.19321965983599 | erot = 13.7803017892219 | epot = -76.4301568534981 | etot = -54.4566354044402 +284000 ekin = 8.52580258151957 | erot = 13.5821927274793 | epot = -76.5646307128652 | etot = -54.4566354038664 +285000 ekin = 8.79108509960268 | erot = 13.3960919484868 | epot = -76.6438124507651 | etot = -54.4566354026756 +286000 ekin = 8.99063008546389 | erot = 13.2361528285341 | epot = -76.6834183151734 | etot = -54.4566354011754 +287000 ekin = 9.13077921529927 | erot = 13.1164348721742 | epot = -76.7038494871529 | etot = -54.4566353996795 +288000 ekin = 9.22018153921315 | erot = 13.0487287839825 | epot = -76.7255457216534 | etot = -54.4566353984578 +289000 ekin = 9.26763004982475 | erot = 13.0407273170656 | epot = -76.7649927645839 | etot = -54.4566353976935 +290000 ekin = 9.28050533355268 | erot = 13.0948336925554 | epot = -76.831974423572 | etot = -54.4566353974639 +291000 ekin = 9.26393617617883 | erot = 13.2077741770254 | epot = -76.9283457509546 | etot = -54.4566353977503 +292000 ekin = 9.2206269689545 | erot = 13.3710137562633 | epot = -77.0482761236731 | etot = -54.4566353984553 +293000 ekin = 9.15118773751851 | erot = 13.5717951426576 | epot = -77.1796182796211 | etot = -54.456635399445 +294000 ekin = 9.05474970264902 | erot = 13.7942987417148 | epot = -77.3056838449873 | etot = -54.4566354006235 +295000 ekin = 8.9296668264409 | erot = 14.0208093015791 | epot = -77.4071115298294 | etot = -54.4566354018094 +296000 ekin = 8.77417741279813 | erot = 14.2335710238213 | epot = -77.4643838395581 | etot = -54.4566354029387 +297000 ekin = 8.58698226598745 | erot = 14.4154370340251 | epot = -77.4590547039454 | etot = -54.4566354039329 +298000 ekin = 8.36775865344672 | erot = 14.55062084961 | epot = -77.37501490777 | etot = -54.4566354047133 +299000 ekin = 8.11762616774734 | erot = 14.6254987182077 | epot = -77.199760291155 | etot = -54.4566354051999 +300000 ekin = 7.83954023620377 | erot = 14.6294629242875 | epot = -76.9256385658109 | etot = -54.4566354053197 +301000 ekin = 7.53854212204226 | erot = 14.5557510868017 | epot = -76.550928613871 | etot = -54.456635405027 +302000 ekin = 7.22177736042507 | erot = 14.4020878566535 | epot = -76.0805006213951 | etot = -54.4566354043166 +303000 ekin = 6.89822321248575 | erot = 14.1709638782381 | epot = -75.52582249396 | etot = -54.4566354032361 +304000 ekin = 6.5781308385865 | erot = 13.8694446267246 | epot = -74.9042108671869 | etot = -54.4566354018759 +305000 ekin = 6.27226349854811 | erot = 13.5085175341625 | epot = -74.2374164330635 | etot = -54.4566354003529 +306000 ekin = 5.99106804508657 | erot = 13.1021011111668 | epot = -73.5498045550402 | etot = -54.4566353987867 +307000 ekin = 5.74393176217499 | erot = 12.6659083209208 | epot = -72.8664754803767 | etot = -54.4566353972809 +308000 ekin = 5.53864569893549 | erot = 12.2163535665898 | epot = -72.2116346614312 | etot = -54.4566353959058 +309000 ekin = 5.38113513069954 | erot = 11.7694200620394 | epot = -71.6071905875296 | etot = -54.4566353947906 +310000 ekin = 5.27545873877812 | erot = 11.3397497111531 | epot = -71.071843843725 | etot = -54.4566353937938 +311000 ekin = 5.22395041073517 | erot = 10.9408344797234 | epot = -70.62142028347 | etot = -54.4566353930114 +312000 ekin = 5.22743903848079 | erot = 10.5841016940056 | epot = -70.2681761249511 | etot = -54.4566353924647 +313000 ekin = 5.28546710256986 | erot = 10.2783241765405 | epot = -70.0204266712983 | etot = -54.456635392188 +314000 ekin = 5.39643142780591 | erot = 10.0290048888967 | epot = -69.8820717089291 | etot = -54.4566353922265 +315000 ekin = 5.55762409515217 | erot = 9.83776650485558 | epot = -69.8520259926288 | etot = -54.4566353926211 +316000 ekin = 5.7651953236205 | erot = 9.70186120841432 | epot = -69.9236919254333 | etot = -54.4566353933985 +317000 ekin = 6.01409543293256 | erot = 9.61396213872118 | epot = -70.0846929662035 | etot = -54.4566353945497 +318000 ekin = 6.29807297065279 | erot = 9.56241760985219 | epot = -70.3171259765194 | etot = -54.4566353960145 +319000 ekin = 6.60980622313929 | erot = 9.53213013022109 | epot = -70.5985717510326 | etot = -54.4566353976722 +320000 ekin = 6.94122281959915 | erot = 9.50614507367891 | epot = -70.9040032926207 | etot = -54.4566353993426 +321000 ekin = 7.28401648903199 | erot = 9.46788297195665 | epot = -71.2085348617973 | etot = -54.4566354008087 +322000 ekin = 7.63030660902592 | erot = 9.40373715746107 | epot = -71.4906791683431 | etot = -54.4566354018561 +323000 ekin = 7.97332122461047 | erot = 9.30554772849627 | epot = -71.7355043554335 | etot = -54.4566354023268 +324000 ekin = 8.30794457963584 | erot = 9.17235846963436 | epot = -71.936938451434 | etot = -54.4566354021638 +325000 ekin = 8.63098140949411 | erot = 9.01095664414776 | epot = -72.09857345507 | etot = -54.4566354014281 +326000 ekin = 8.94105719146425 | erot = 8.83498929957085 | epot = -72.2326818913245 | etot = -54.4566354002894 +327000 ekin = 9.23817100548276 | erot = 8.66283136635856 | epot = -72.357637770827 | etot = -54.4566353989857 +328000 ekin = 9.52300348811115 | erot = 8.51468348398446 | epot = -72.4943223698665 | etot = -54.4566353977709 +329000 ekin = 9.79612481313189 | erot = 8.40948710595479 | epot = -72.6622473159623 | etot = -54.4566353968756 +330000 ekin = 10.0572432527148 | erot = 8.3621635183362 | epot = -72.876042167527 | etot = -54.456635396476 +331000 ekin = 10.3046041371606 | erot = 8.38150606119792 | epot = -73.1427455950411 | etot = -54.4566353966826 +332000 ekin = 10.5346182384475 | erot = 8.46889046679882 | epot = -73.4601441027738 | etot = -54.4566353975274 +333000 ekin = 10.7417838215547 | erot = 8.6178796365307 | epot = -73.8162988570423 | etot = -54.456635398957 +334000 ekin = 10.9189661695274 | erot = 8.81478419867182 | epot = -74.1903857690225 | etot = -54.4566354008232 +335000 ekin = 11.0580923139719 | erot = 9.04024450356191 | epot = -74.5549722204147 | etot = -54.4566354028809 +336000 ekin = 11.1512758054888 | erot = 9.27184425622038 | epot = -74.8797554665068 | etot = -54.4566354047977 +337000 ekin = 11.1922834106664 | erot = 9.4875878809539 | epot = -75.1365066978262 | etot = -54.4566354062058 +338000 ekin = 11.1781049966213 | erot = 9.66977867523749 | epot = -75.3045190786353 | etot = -54.4566354067765 +339000 ekin = 11.1102530741368 | erot = 9.80853289682485 | epot = -75.3754213772729 | etot = -54.4566354063113 +340000 ekin = 10.9953916139881 | erot = 9.90404205087346 | epot = -75.3560690696715 | etot = -54.4566354048099 +341000 ekin = 10.8450335653229 | erot = 9.96690251907219 | epot = -75.2685714868729 | etot = -54.4566354024778 +342000 ekin = 10.6743190321432 | erot = 10.0163513348956 | epot = -75.1473057667146 | etot = -54.4566353996758 +343000 ekin = 10.5001667181566 | erot = 10.0768603504166 | epot = -75.0336624653962 | etot = -54.456635396823 +344000 ekin = 10.3392423699684 | erot = 10.1739542078124 | epot = -74.9698319720935 | etot = -54.4566353943128 +345000 ekin = 10.2061520845131 | erot = 10.3301605012967 | epot = -74.9929479782567 | etot = -54.4566353924469 +346000 ekin = 10.112097481436 | erot = 10.5617272299143 | epot = -75.1304601027748 | etot = -54.4566353914245 +347000 ekin = 10.0640336630371 | erot = 10.8763584969724 | epot = -75.3970275513622 | etot = -54.4566353913527 +348000 ekin = 10.0642411405202 | erot = 11.2719278614765 | epot = -75.7928043942647 | etot = -54.456635392268 +349000 ekin = 10.1101933212711 | erot = 11.7360295300931 | epot = -76.3028582455133 | etot = -54.4566353941491 +350000 ekin = 10.1946552474078 | erot = 12.2463088365544 | epot = -76.8975994808607 | etot = -54.4566353968986 +351000 ekin = 10.3060455438612 | erot = 12.7716910290036 | epot = -77.5343719731905 | etot = -54.4566354003258 +352000 ekin = 10.4291816280477 | erot = 13.2747779707961 | epot = -78.160595002948 | etot = -54.4566354041043 +353000 ekin = 10.5465535663563 | erot = 13.7156648337593 | epot = -78.718853807883 | etot = -54.4566354077673 +354000 ekin = 10.6401856668622 | erot = 14.0571283974538 | epot = -79.1539494750778 | etot = -54.4566354107618 +355000 ekin = 10.6939351373338 | erot = 14.270558563148 | epot = -79.4211291130393 | etot = -54.4566354125575 +356000 ekin = 10.6958108467991 | erot = 14.341360446691 | epot = -79.4938067062953 | etot = -54.4566354128053 +357000 ekin = 10.6397218282593 | erot = 14.272243304566 | epot = -79.368600544282 | etot = -54.4566354114567 +358000 ekin = 10.5263737986286 | erot = 14.0832351439846 | epot = -79.0662443502896 | etot = -54.4566354076763 +359000 ekin = 10.3671285162307 | erot = 13.8092183812934 | epot = -78.6329823019441 | etot = -54.45663540442 +360000 ekin = 10.1731657793225 | erot = 13.4915210097263 | epot = -78.1213221900204 | etot = -54.4566354009716 +361000 ekin = 9.95567993139114 | erot = 13.1714056563755 | epot = -77.5837209856629 | etot = -54.4566353978963 +362000 ekin = 9.72639985071578 | erot = 12.8842804433156 | epot = -77.0673156896208 | etot = -54.4566353955895 +363000 ekin = 9.49607796369864 | erot = 12.6551764253562 | epot = -76.6078897832988 | etot = -54.456635394244 +364000 ekin = 9.2736082263338 | erot = 12.4965538445883 | epot = -76.2267974647922 | etot = -54.4566353938701 +365000 ekin = 9.06568784346758 | erot = 12.4083291366491 | epot = -75.9306523744547 | etot = -54.456635394338 +366000 ekin = 8.87683460603723 | erot = 12.379697418538 | epot = -75.7131674200002 | etot = -54.456635395425 +367000 ekin = 8.70961671148385 | erot = 12.392180649522 | epot = -75.5584327578792 | etot = -54.4566353968734 +368000 ekin = 8.56493490850803 | erot = 12.4232160321931 | epot = -75.4447863391433 | etot = -54.4566353984421 +369000 ekin = 8.44226817634411 | erot = 12.4495921416395 | epot = -75.3484957179267 | etot = -54.456635399943 +370000 ekin = 8.33986053924071 | erot = 12.4501922874661 | epot = -75.2466882279597 | etot = -54.4566354012529 +371000 ekin = 8.25489807014507 | erot = 12.4078154254107 | epot = -75.1193488978471 | etot = -54.4566354022914 +372000 ekin = 8.18376802476647 | erot = 12.3101908679608 | epot = -74.9505942957248 | etot = -54.4566354029975 +373000 ekin = 8.1224708952445 | erot = 12.1505028141953 | epot = -74.7296091127495 | etot = -54.4566354033097 +374000 ekin = 8.06687702985228 | erot = 11.9274297055073 | epot = -74.450942138676 | etot = -54.4566354033165 +375000 ekin = 8.01360538997109 | erot = 11.6454303016277 | epot = -74.1156710942663 | etot = -54.4566354026676 +376000 ekin = 7.96102274026872 | erot = 11.3151262124845 | epot = -73.7327843543605 | etot = -54.4566354016074 +377000 ekin = 7.90863816659382 | erot = 10.9518631003588 | epot = -73.3171366672208 | etot = -54.4566354002681 +378000 ekin = 7.85683990183601 | erot = 10.5740091031979 | epot = -72.8874844038688 | etot = -54.4566353988349 +379000 ekin = 7.80642061178984 | erot = 10.2007165018131 | epot = -72.463772511112 | etot = -54.4566353975091 +380000 ekin = 7.7581115274382 | erot = 9.84961398660417 | epot = -72.0643609104773 | etot = -54.4566353964349 +381000 ekin = 7.71654925828585 | erot = 9.53814492421914 | epot = -71.7113295774989 | etot = -54.4566353949939 +382000 ekin = 7.68451239863845 | erot = 9.27843266615522 | epot = -71.4195804598393 | etot = -54.4566353950456 +383000 ekin = 7.65796830191401 | erot = 9.07311806362067 | epot = -71.1877217606715 | etot = -54.4566353951369 +384000 ekin = 7.63469818489975 | erot = 8.92246566923003 | epot = -71.0137992492276 | etot = -54.4566353950979 +385000 ekin = 7.6150389104547 | erot = 8.82614106516781 | epot = -70.8978153704587 | etot = -54.4566353948362 +386000 ekin = 7.60197533239001 | erot = 8.78441775442625 | epot = -70.8430284811969 | etot = -54.4566353943807 +387000 ekin = 7.60049226511034 | erot = 8.79836488560037 | epot = -70.8554925445894 | etot = -54.4566353938787 +388000 ekin = 7.6162903289944 | erot = 8.86890236975378 | epot = -70.9418280923102 | etot = -54.456635393562 +389000 ekin = 7.65416483435022 | erot = 8.99501957468683 | epot = -71.1058198027096 | etot = -54.4566353936725 +390000 ekin = 7.71643785888768 | erot = 9.17173992639764 | epot = -71.3448131796951 | etot = -54.4566353944097 +391000 ekin = 7.80181238366844 | erot = 9.38839302764512 | epot = -71.6468408071612 | etot = -54.4566353958476 +392000 ekin = 7.90489923332377 | erot = 9.62796379831973 | epot = -71.9894984295669 | etot = -54.4566353979234 +393000 ekin = 8.01655002691925 | erot = 9.86772713455431 | epot = -72.3409125619008 | etot = -54.4566354004272 +394000 ekin = 8.12497584792015 | erot = 10.0812703662968 | epot = -72.662881617248 | etot = -54.456635403031 +395000 ekin = 8.21747162081394 | erot = 10.241653382354 | epot = -72.9157604085161 | etot = -54.4566354053482 +396000 ekin = 8.28243832247632 | erot = 10.3253672880888 | epot = -73.0644410175198 | etot = -54.4566354069548 +397000 ekin = 8.31132698802282 | erot = 10.3159962168349 | epot = -73.0839586125433 | etot = -54.4566354076855 +398000 ekin = 8.30014555011308 | erot = 10.206120512034 | epot = -72.9629014694189 | etot = -54.4566354072718 +399000 ekin = 8.25023667086019 | erot = 9.99952429135689 | epot = -72.7063963681449 | etot = -54.4566354059278 +400000 ekin = 8.16818663672813 | erot = 9.70984792288031 | epot = -72.3346699633645 | etot = -54.4566354037561 +401000 ekin = 8.06443767762248 | erot = 9.35851558616598 | epot = -71.8795886650967 | etot = -54.4566354013083 +402000 ekin = 7.95182608081287 | erot = 8.9722073920163 | epot = -71.3806688712303 | etot = -54.4566353984011 +403000 ekin = 7.84544588741245 | erot = 8.57990607062952 | epot = -70.8819873536865 | etot = -54.4566353956445 +404000 ekin = 7.75991092032929 | erot = 8.20916918183379 | epot = -70.4257154955299 | etot = -54.4566353933669 +405000 ekin = 7.70721158903879 | erot = 7.88394698603192 | epot = -70.0477939666144 | etot = -54.4566353915437 +406000 ekin = 7.69666260474535 | erot = 7.62282033660977 | epot = -69.7761183316777 | etot = -54.4566353903226 +407000 ekin = 7.73500402089687 | erot = 7.43821712170657 | epot = -69.6298565323343 | etot = -54.4566353897309 +408000 ekin = 7.82558122096966 | erot = 7.33626935412315 | epot = -69.6184859648506 | etot = -54.4566353897578 +409000 ekin = 7.96830915347866 | erot = 7.31687210469422 | epot = -69.7418166485639 | etot = -54.456635390391 +410000 ekin = 8.15969424373099 | erot = 7.3738695108638 | epot = -69.9901991462061 | etot = -54.4566353916113 +411000 ekin = 8.39287612484498 | erot = 7.49540270153733 | epot = -70.3449142197579 | etot = -54.4566353933756 +412000 ekin = 8.65774455619398 | erot = 7.66457893931641 | epot = -70.7789588911007 | etot = -54.4566353955903 +413000 ekin = 8.94129116530218 | erot = 7.86068273350839 | epot = -71.2586092968941 | etot = -54.4566353980836 +414000 ekin = 9.22842184777127 | erot = 8.06113294632768 | epot = -71.7461901946777 | etot = -54.4566354005787 +415000 ekin = 9.50339868560924 | erot = 8.24420492650335 | epot = -72.2042390148381 | etot = -54.4566354027255 +416000 ekin = 9.75183806738226 | erot = 8.39218393331359 | epot = -72.6006574048759 | etot = -54.45663540418 +417000 ekin = 9.96283208275691 | erot = 8.49422554923971 | epot = -72.9136930367139 | etot = -54.4566354047173 +418000 ekin = 10.130516732358 | erot = 8.54790138251502 | epot = -73.1350535191802 | etot = -54.4566354043071 +419000 ekin = 10.2545191073004 | erot = 8.5593205556536 | epot = -73.2704750660785 | etot = -54.4566354031245 +420000 ekin = 10.3391601305823 | erot = 8.5414769979339 | epot = -73.3372725299922 | etot = -54.456635401476 +421000 ekin = 10.391784764309 | erot = 8.51147867525926 | epot = -73.3598988392523 | etot = -54.456635399684 +422000 ekin = 10.4208099208889 | erot = 8.48775966217129 | epot = -73.365204981078 | etot = -54.4566353980178 +423000 ekin = 10.4339704342051 | erot = 8.48766818013271 | epot = -73.3782740110675 | etot = -54.4566353967297 +424000 ekin = 10.4369827822084 | erot = 8.52566990469808 | epot = -73.4192880827323 | etot = -54.4566353958258 +425000 ekin = 10.4323601115178 | erot = 8.61251346627881 | epot = -73.5015091924256 | etot = -54.456635614629 +426000 ekin = 10.1026717198712 | erot = 8.31096137629846 | epot = -72.8702682878989 | etot = -54.4566351917292 +427000 ekin = 10.5734553943522 | erot = 8.79632347543036 | epot = -73.8264144771538 | etot = -54.4566356073712 +428000 ekin = 10.6072422295352 | erot = 9.02803563914449 | epot = -74.0919131525303 | etot = -54.4566352838506 +429000 ekin = 10.5962603681818 | erot = 9.29488255868299 | epot = -74.347778212505 | etot = -54.4566352856402 +430000 ekin = 10.5389594927114 | erot = 9.58934591829726 | epot = -74.5849406986405 | etot = -54.4566352876318 +431000 ekin = 10.424595394277 | erot = 9.89238704682332 | epot = -74.7736177306447 | etot = -54.4566352895443 +432000 ekin = 10.2456968864566 | erot = 10.1829761184419 | epot = -74.8853082959501 | etot = -54.4566352910516 +433000 ekin = 10.0003056146311 | erot = 10.4407089711168 | epot = -74.8976498775916 | etot = -54.4566352918438 +434000 ekin = 9.69371342949066 | erot = 10.648626947292 | epot = -74.7989756684902 | etot = -54.4566352917075 +435000 ekin = 9.33916315685989 | erot = 10.7956251646138 | epot = -74.5914236120725 | etot = -54.4566352905987 +436000 ekin = 8.95712875743166 | erot = 10.8778397412559 | epot = -74.2916037873533 | etot = -54.4566352886657 +437000 ekin = 8.57313769393628 | erot = 10.8986617406378 | epot = -73.9284347207922 | etot = -54.4566352862182 +438000 ekin = 8.21453260377098 | erot = 10.8674634356788 | epot = -73.5386313230889 | etot = -54.4566352836392 +439000 ekin = 7.90690315351739 | erot = 10.7975428309118 | epot = -73.1610812657131 | etot = -54.4566352812839 +440000 ekin = 7.67099505628251 | erot = 10.7039809990729 | epot = -72.8316113347452 | etot = -54.4566352793899 +441000 ekin = 7.52069557968947 | erot = 10.6019760377327 | epot = -72.5793068954808 | etot = -54.4566352780587 +442000 ekin = 7.46231680922884 | erot = 10.5058607974092 | epot = -72.4248128839175 | etot = -54.4566352772794 +443000 ekin = 7.49502555661017 | erot = 10.4286364553068 | epot = -72.3802972888983 | etot = -54.4566352769813 +444000 ekin = 7.61203666089557 | erot = 10.381643930758 | epot = -72.4503158687433 | etot = -54.4566352770898 +445000 ekin = 7.80213707906935 | erot = 10.374019103461 | epot = -72.6327914600942 | etot = -54.4566352775638 +446000 ekin = 8.05120889605804 | erot = 10.4117932601404 | epot = -72.9196374345776 | etot = -54.4566352783792 +447000 ekin = 8.34362619155747 | erot = 10.4967971423168 | epot = -73.2970586134505 | etot = -54.4566352795762 +448000 ekin = 8.66322518431604 | erot = 10.6255592268189 | epot = -73.7454196922454 | etot = -54.4566352811105 +449000 ekin = 8.99429132590707 | erot = 10.7888572754563 | epot = -74.2397838842746 | etot = -54.4566352829112 +450000 ekin = 9.32243048438082 | erot = 10.9721164674713 | epot = -74.7511822366964 | etot = -54.4566352848442 +451000 ekin = 9.63533692190787 | erot = 11.1567560020506 | epot = -75.2487282106882 | etot = -54.4566352867298 +452000 ekin = 9.92346130382689 | erot = 11.3223196777218 | epot = -75.7024162699088 | etot = -54.4566352883602 +453000 ekin = 10.1805259141588 | erot = 11.449016949531 | epot = -76.0861781532617 | etot = -54.4566352895719 +454000 ekin = 10.4037354723037 | erot = 11.5200589234746 | epot = -76.3804296860463 | etot = -54.456635290268 +455000 ekin = 10.5935831355421 | erot = 11.5233067080478 | epot = -76.5735251340364 | etot = -54.4566352904466 +456000 ekin = 10.753221260939 | erot = 11.4519763299534 | epot = -76.6618328810834 | etot = -54.456635290191 +457000 ekin = 10.8874570866295 | erot = 11.3044410662084 | epot = -76.6485334424738 | etot = -54.456635289636 +458000 ekin = 11.0015355382807 | erot = 11.0834241212083 | epot = -76.5415949484287 | etot = -54.4566352889397 +459000 ekin = 11.0999318012878 | erot = 10.7949138906107 | epot = -76.351480980127 | etot = -54.4566352882285 +460000 ekin = 11.1853777396665 | erot = 10.44712866202 | epot = -76.0891416892873 | etot = -54.4566352876008 +461000 ekin = 11.2582313403146 | erot = 10.0496701056132 | epot = -75.7645367330272 | etot = -54.4566352870993 +462000 ekin = 11.3163274976827 | erot = 9.61299797023314 | epot = -75.3859607546339 | etot = -54.4566352867181 +463000 ekin = 11.3552632497994 | erot = 9.14812026271289 | epot = -74.9600187989476 | etot = -54.4566352864354 +464000 ekin = 11.3690273085602 | erot = 8.66637468807853 | epot = -74.492037282831 | etot = -54.4566352861923 +465000 ekin = 11.3509265610579 | erot = 8.17938417024641 | epot = -73.9869460172111 | etot = -54.4566352859068 +466000 ekin = 11.2946971057464 | erot = 7.69907577472996 | epot = -73.450408166005 | etot = -54.4566352855287 +467000 ekin = 11.1955035374672 | erot = 7.23752069346408 | epot = -72.8896595159555 | etot = -54.4566352850242 +468000 ekin = 11.050822539512 | erot = 6.80654240242868 | epot = -72.3140002263315 | etot = -54.4566352843908 +469000 ekin = 10.8611440667107 | erot = 6.41707429380236 | epot = -71.7348536441621 | etot = -54.456635283649 +470000 ekin = 10.6304433621371 | erot = 6.07835039051434 | epot = -71.1654290354842 | etot = -54.4566352828328 +471000 ekin = 10.3664443931406 | erot = 5.79710085709296 | epot = -70.620180532205 | etot = -54.4566352819714 +472000 ekin = 10.080647886048 | erot = 5.57696288908153 | epot = -70.1142460562208 | etot = -54.4566352810913 +473000 ekin = 9.78800246195762 | erot = 5.41826188422521 | epot = -69.6628996264059 | etot = -54.4566352802231 +474000 ekin = 9.50601286878116 | erot = 5.3182028147351 | epot = -69.2808509629482 | etot = -54.456635279432 +475000 ekin = 9.25312250159501 | erot = 5.27140899121769 | epot = -68.9811667716237 | etot = -54.456635278811 +476000 ekin = 9.04645385403901 | erot = 5.27070679329064 | epot = -68.7737959257915 | etot = -54.4566352784618 +477000 ekin = 8.89934302898377 | erot = 5.3080643166994 | epot = -68.664042624135 | etot = -54.4566352784518 +478000 ekin = 8.81931824252445 | erot = 5.37557918610341 | epot = -68.6515327074218 | etot = -54.4566352787939 +479000 ekin = 8.80699076959969 | erot = 5.46633303731731 | epot = -68.7299590863674 | etot = -54.4566352794504 +480000 ekin = 8.85601818727501 | erot = 5.57490002076168 | epot = -68.8875534883949 | etot = -54.4566352803582 +481000 ekin = 8.95429342118878 | erot = 5.69751011507638 | epot = -69.108438817723 | etot = -54.4566352814579 +482000 ekin = 9.08517946645594 | erot = 5.83167729002342 | epot = -69.3734920391789 | etot = -54.4566352826995 +483000 ekin = 9.2290960727685 | erot = 5.97557873339194 | epot = -69.6613100901891 | etot = -54.4566352840286 +484000 ekin = 9.36521899372712 | erot = 6.127458642182 | epot = -69.949312921278 | etot = -54.4566352853688 +485000 ekin = 9.47322485683908 | erot = 6.28523994694383 | epot = -70.215100090406 | etot = -54.4566352866231 +486000 ekin = 9.53500494319974 | erot = 6.44644593217097 | epot = -70.438086163052 | etot = -54.4566352876813 +487000 ekin = 9.53619997079837 | erot = 6.60840812030681 | epot = -70.6012433795484 | etot = -54.4566352884432 +488000 ekin = 9.4673616575425 | erot = 6.76862588122785 | epot = -70.692622827615 | etot = -54.4566352888446 +489000 ekin = 9.32457274797321 | erot = 6.92507571371342 | epot = -70.7062837505581 | etot = -54.4566352888715 +490000 ekin = 9.10946474824739 | erot = 7.07632195430842 | epot = -70.6424219911187 | etot = -54.4566352885629 +491000 ekin = 8.82888029926593 | erot = 7.22128416903665 | epot = -70.5067997559112 | etot = -54.4566352876086 +492000 ekin = 8.49626753097993 | erot = 7.35784727800451 | epot = -70.3107500960481 | etot = -54.4566352870636 +493000 ekin = 8.12485274299824 | erot = 7.48341898211923 | epot = -70.064907011523 | etot = -54.4566352864055 +494000 ekin = 7.72891988561272 | erot = 7.59489697498567 | epot = -69.7804521462802 | etot = -54.4566352856818 +495000 ekin = 7.32464765068735 | erot = 7.68832902470436 | epot = -69.4696119585145 | etot = -54.4566352831228 +496000 ekin = 6.87909737981739 | erot = 7.73460610288381 | epot = -69.0703390393494 | etot = -54.4566355566482 +497000 ekin = 6.10749796784233 | erot = 7.42289860774637 | epot = -67.9870318122098 | etot = -54.4566352366211 +498000 ekin = 6.82233845536795 | erot = 7.45240806496377 | epot = -68.731382053793 | etot = -54.4566355334613 +499000 ekin = 6.9458581135547 | erot = 7.49819185265288 | epot = -68.900685243359 | etot = -54.4566352771515 +500000 ekin = 6.9687772203723 | erot = 7.49002786304578 | epot = -68.9154403630723 | etot = -54.4566352796543 +501000 ekin = 7.01880112774021 | erot = 7.44438420076566 | epot = -68.9198206071042 | etot = -54.4566352785983 +502000 ekin = 7.10331622209455 | erot = 7.36817394316464 | epot = -68.9281254425226 | etot = -54.4566352772634 +503000 ekin = 7.22893470365061 | erot = 7.2736841510104 | epot = -68.959254130481 | etot = -54.45663527582 +504000 ekin = 7.40053482834885 | erot = 7.17754137262199 | epot = -69.0347114753898 | etot = -54.456635274419 +505000 ekin = 7.62070280613197 | erot = 7.09829571793159 | epot = -69.1756337972853 | etot = -54.4566352732217 +506000 ekin = 7.88915849439799 | erot = 7.05445199996608 | epot = -69.4002457667333 | etot = -54.4566352723693 +507000 ekin = 8.20246554171929 | erot = 7.06247440846451 | epot = -69.7215752221496 | etot = -54.4566352719658 +508000 ekin = 8.55413799383551 | erot = 7.13504955839166 | epot = -70.145822824278 | etot = -54.4566352720509 +509000 ekin = 8.93516686126571 | erot = 7.27981823673993 | epot = -70.6716203706166 | etot = -54.4566352726109 +510000 ekin = 9.33485927283508 | erot = 7.49868525982142 | epot = -71.2901798062416 | etot = -54.4566352735851 +511000 ekin = 9.74175973588398 | erot = 7.78771907260134 | epot = -71.9861140833848 | etot = -54.4566352748994 +512000 ekin = 10.1443557396999 | erot = 8.13756756501622 | epot = -72.738558581206 | etot = -54.4566352764899 +513000 ekin = 10.531312605677 | erot = 8.53426169206068 | epot = -73.5222095760515 | etot = -54.4566352783138 +514000 ekin = 10.8911780109942 | erot = 8.96028799859434 | epot = -74.3081012899268 | etot = -54.4566352803383 +515000 ekin = 11.2118156252243 | erot = 9.39590120046256 | epot = -75.0643521081772 | etot = -54.4566352824903 +516000 ekin = 11.4801179010287 | erot = 9.82075584957822 | epot = -75.7575090352141 | etot = -54.4566352846072 +517000 ekin = 11.6825443563199 | erot = 10.2159440472384 | epot = -76.3551236899899 | etot = -54.4566352864315 +518000 ekin = 11.8066489253425 | erot = 10.5663121117515 | epot = -76.8295963247647 | etot = -54.4566352876706 +519000 ekin = 11.8431629051674 | erot = 10.8625994980219 | epot = -77.1623976912905 | etot = -54.4566352881013 +520000 ekin = 11.787857569085 | erot = 11.102744990217 | epot = -77.3472378469788 | etot = -54.4566352876768 +521000 ekin = 11.6423174236686 | erot = 11.2919310655302 | epot = -77.3908837756977 | etot = -54.456635286499 +522000 ekin = 11.4136719884803 | erot = 11.4412637557252 | epot = -77.3115710290112 | etot = -54.4566352848057 +523000 ekin = 11.113424621935 | erot = 11.5654340582824 | epot = -77.1354939631131 | etot = -54.4566352828957 +524000 ekin = 10.7557913149156 | erot = 11.6798454532669 | epot = -76.8922720492617 | etot = -54.4566352810793 +525000 ekin = 10.3559612263806 | erot = 11.7976117586495 | epot = -76.6102082646709 | etot = -54.4566352796408 +526000 ekin = 9.92854976445471 | erot = 11.9267667903727 | epot = -76.3119518336234 | etot = -54.456635278796 +527000 ekin = 9.48645866347763 | erot = 12.0680840250146 | epot = -76.0111779671512 | etot = -54.456635278659 +528000 ekin = 9.04033350015186 | erot = 12.2139583839329 | epot = -75.7109271632781 | etot = -54.4566352791933 +529000 ekin = 8.5987344363361 | erot = 12.3488338467365 | epot = -75.4042035632657 | etot = -54.4566352801931 +530000 ekin = 8.16898173781198 | erot = 12.4514660033284 | epot = -75.0770830224534 | etot = -54.456635281313 +531000 ekin = 7.75842341267674 | erot = 12.4988592010124 | epot = -74.7139178958321 | etot = -54.4566352821429 +532000 ekin = 7.37569471992756 | erot = 12.4711371154268 | epot = -74.3034671176744 | etot = -54.45663528232 +533000 ekin = 7.03150209880071 | erot = 12.3561420075333 | epot = -73.844279387978 | etot = -54.456635281644 +534000 ekin = 6.7386103799064 | erot = 12.1525081131702 | epot = -73.3477537732032 | etot = -54.4566352801267 +535000 ekin = 6.51098179616902 | erot = 11.8704212665667 | epot = -72.8380383407155 | etot = -54.4566352779798 +536000 ekin = 6.36227279690717 | erot = 11.5300349542156 | epot = -72.3489430266664 | etot = -54.4566352755436 +537000 ekin = 6.30402397010781 | erot = 11.1595690920548 | epot = -71.9202283349053 | etot = -54.4566352727426 +538000 ekin = 6.34384912541234 | erot = 10.7903690893108 | epot = -71.5908534856624 | etot = -54.4566352709393 +539000 ekin = 6.48387052851178 | erot = 10.4493189471733 | epot = -71.3898247456171 | etot = -54.456635269932 +540000 ekin = 6.71957140287839 | erot = 10.1578313306175 | epot = -71.3340380034278 | etot = -54.4566352699319 +541000 ekin = 7.03922441473198 | erot = 9.92917206920642 | epot = -71.4250317549648 | etot = -54.4566352710264 +542000 ekin = 7.42406000056234 | erot = 9.76688711206304 | epot = -71.6475823857816 | etot = -54.4566352731563 +543000 ekin = 7.84930235319357 | erot = 9.66461535275746 | epot = -71.9705529820511 | etot = -54.4566352761 +544000 ekin = 8.28608775690868 | erot = 9.60744188179591 | epot = -72.3501649181961 | etot = -54.4566352794915 +545000 ekin = 8.70408689279382 | erot = 9.57468499689601 | epot = -72.7354071725602 | etot = -54.4566352828704 +546000 ekin = 9.07450055253985 | erot = 9.5437358449094 | epot = -73.0748716832126 | etot = -54.4566352857634 +547000 ekin = 9.3729563042228 | erot = 9.49419334508817 | epot = -73.3237849370942 | etot = -54.4566352877832 +548000 ekin = 9.58182570226172 | erot = 9.4113726281576 | epot = -73.4498336191269 | etot = -54.4566352887075 +549000 ekin = 9.69160120899291 | erot = 9.28840559658494 | epot = -73.4366420940901 | etot = -54.4566352885123 +550000 ekin = 9.70118406829612 | erot = 9.12701779120654 | epot = -73.2848371466999 | etot = -54.4566352871972 +551000 ekin = 9.61716955376783 | erot = 8.93605057966714 | epot = -73.0098554187887 | etot = -54.4566352853538 +552000 ekin = 9.45239020383949 | erot = 8.72803660180396 | epot = -72.6370620887567 | etot = -54.4566352831133 +553000 ekin = 9.2240812648571 | erot = 8.51766004432099 | epot = -72.1983765899246 | etot = -54.4566352807465 +554000 ekin = 8.95200493897852 | erot = 8.31967116937484 | epot = -71.7283113868087 | etot = -54.4566352784553 +555000 ekin = 8.65679189106452 | erot = 8.14750332103372 | epot = -71.2609304884617 | etot = -54.4566352763634 +556000 ekin = 8.35857893218147 | erot = 8.01260395507915 | epot = -70.8278181618014 | etot = -54.4566352745408 +557000 ekin = 8.07596711125517 | erot = 7.92430276672531 | epot = -70.4569051509942 | etot = -54.4566352730137 +558000 ekin = 7.82526545929883 | erot = 7.88998546795632 | epot = -70.1718861990513 | etot = -54.4566352717961 +559000 ekin = 7.61992228152034 | erot = 7.9152795848548 | epot = -69.9918371372886 | etot = -54.4566352709135 +560000 ekin = 7.47007181067657 | erot = 8.0040537978786 | epot = -69.9307608789597 | etot = -54.4566352704045 +561000 ekin = 7.38215855424633 | erot = 8.15814566486797 | epot = -69.9969394894381 | etot = -54.4566352703238 +562000 ekin = 7.35865871745874 | erot = 8.376880609997 | epot = -70.1921745981657 | etot = -54.4566352707099 +563000 ekin = 7.39798626084559 | erot = 8.65660065505618 | epot = -70.5112221874692 | etot = -54.4566352715674 +564000 ekin = 7.49472571183499 | erot = 8.99052373945481 | epot = -70.9418847241114 | etot = -54.4566352728216 +565000 ekin = 7.6403295678358 | erot = 9.36943411106999 | epot = -71.4663989531537 | etot = -54.4566352742479 +566000 ekin = 7.82430710588482 | erot = 9.78260719507037 | epot = -72.0635495767755 | etot = -54.4566352758203 +567000 ekin = 8.03571605972324 | erot = 10.2184542008367 | epot = -72.7108055378515 | etot = -54.4566352772916 +568000 ekin = 8.26456312040914 | erot = 10.6659972236189 | epot = -73.3871956226338 | etot = -54.4566352786058 +569000 ekin = 8.50272301776145 | erot = 11.1149437633325 | epot = -74.0743020608808 | etot = -54.4566352797868 +570000 ekin = 8.74355516146364 | erot = 11.5545029206602 | epot = -74.7546933636264 | etot = -54.4566352815025 +571000 ekin = 8.98090334156988 | erot = 11.972558358418 | epot = -75.4100969833271 | etot = -54.4566352833392 +572000 ekin = 9.20828738370295 | erot = 12.3560364775513 | epot = -76.0209591456352 | etot = -54.4566352843809 +573000 ekin = 9.42081793457053 | erot = 12.6951950119738 | epot = -76.5726482312666 | etot = -54.4566352847223 +574000 ekin = 9.61839098683931 | erot = 12.9876757192449 | epot = -77.0627019900754 | etot = -54.4566352839912 +575000 ekin = 9.80532071145167 | erot = 13.2416249343254 | epot = -77.5035809281439 | etot = -54.4566352823668 +576000 ekin = 9.99002522866369 | erot = 13.4728181323069 | epot = -77.9194786412748 | etot = -54.4566352803041 +577000 ekin = 10.1832012886937 | erot = 13.6997981601557 | epot = -78.3396347273641 | etot = -54.4566352785147 +578000 ekin = 10.3950145220056 | erot = 13.9374358143685 | epot = -78.7890856136979 | etot = -54.4566352773239 +579000 ekin = 10.6321657048142 | erot = 14.1940413546702 | epot = -79.2828423366402 | etot = -54.4566352771559 +580000 ekin = 10.8955063623687 | erot = 14.4691297492109 | epot = -79.8212713897138 | etot = -54.4566352781342 +581000 ekin = 11.1784960139007 | erot = 14.7531280290501 | epot = -80.3882593232073 | etot = -54.4566352802565 +582000 ekin = 11.4666498909183 | erot = 15.0284667683282 | epot = -80.9517519424842 | etot = -54.4566352832377 +583000 ekin = 11.7382109395925 | erot = 15.2729975156575 | epot = -81.4678437419717 | etot = -54.4566352867217 +584000 ekin = 11.9663900039874 | erot = 15.463594812378 | epot = -81.8866201064935 | etot = -54.4566352901281 +585000 ekin = 12.1233421756029 | erot = 15.5804670946814 | epot = -82.1604445630453 | etot = -54.456635292761 +586000 ekin = 12.1853975661852 | erot = 15.611762573636 | epot = -82.2537954338106 | etot = -54.4566352939894 +587000 ekin = 12.1382713602016 | erot = 15.557003831346 | epot = -82.1519104850302 | etot = -54.4566352934825 +588000 ekin = 11.9805642896466 | erot = 15.4278527969129 | epot = -81.8650523779339 | etot = -54.4566352913745 +589000 ekin = 11.7242102225938 | erot = 15.2454372701407 | epot = -81.4262827809785 | etot = -54.456635288244 +590000 ekin = 11.3915725976067 | erot = 15.0348737081526 | epot = -80.8830815906634 | etot = -54.456635284904 +591000 ekin = 11.0102189263661 | erot = 14.8189389013138 | epot = -80.2857931097531 | etot = -54.4566352820732 +592000 ekin = 10.6073918807094 | erot = 14.6132844347391 | epot = -79.6773115955566 | etot = -54.4566352801081 +593000 ekin = 10.2062007298967 | erot = 14.4247656797 | epot = -79.0876016885481 | etot = -54.4566352789514 +594000 ekin = 9.82441079417659 | erot = 14.2527059306663 | epot = -78.5337520031729 | etot = -54.45663527833 +595000 ekin = 9.47516576237465 | erot = 14.091348302824 | epot = -78.0231493432196 | etot = -54.456635278021 +596000 ekin = 9.16820839958766 | erot = 13.9315742319346 | epot = -77.5564179095013 | etot = -54.4566352779791 +597000 ekin = 8.91058714546151 | erot = 13.7613090154786 | epot = -77.1285314391907 | etot = -54.4566352782506 +598000 ekin = 8.70675752393341 | erot = 13.5656177911289 | epot = -76.7290105938819 | etot = -54.4566352788196 +599000 ekin = 8.55850888712236 | erot = 13.3279192983518 | epot = -76.3430634650047 | etot = -54.4566352795306 +600000 ekin = 8.46506040529032 | erot = 13.0357131362493 | epot = -75.9574088199436 | etot = -54.456635278404 +601000 ekin = 8.42304118577515 | erot = 12.686791609959 | epot = -75.566468075024 | etot = -54.4566352792899 +602000 ekin = 8.42687753935408 | erot = 12.2731929910171 | epot = -75.1567058099102 | etot = -54.4566352795389 +603000 ekin = 8.46953848993741 | erot = 11.7970987134719 | epot = -74.7232724825868 | etot = -54.4566352791774 +604000 ekin = 8.54275438846908 | erot = 11.2715335231632 | epot = -74.2709231899985 | etot = -54.4566352783662 +605000 ekin = 8.63734562583461 | erot = 10.7175531247449 | epot = -73.8115340278902 | etot = -54.4566352773107 +606000 ekin = 8.74380130285083 | erot = 10.1605162228269 | epot = -73.3609528018709 | etot = -54.4566352761931 +607000 ekin = 8.85309694756741 | erot = 9.62647077148512 | epot = -72.9362029941922 | etot = -54.4566352751397 +608000 ekin = 8.95762756594859 | erot = 9.13922005194219 | epot = -72.5534828920873 | etot = -54.4566352741965 +609000 ekin = 9.05200869449502 | erot = 8.71853436574554 | epot = -72.2271783337194 | etot = -54.4566352734788 +610000 ekin = 9.13354825725354 | erot = 8.37878256428323 | epot = -71.9689660943716 | etot = -54.4566352728348 +611000 ekin = 9.20214054253083 | erot = 8.12920532171282 | epot = -71.7879811366974 | etot = -54.4566352724537 +612000 ekin = 9.25952066990242 | erot = 7.97330837184469 | epot = -71.6894643141628 | etot = -54.4566352724157 +613000 ekin = 9.30803502781619 | erot = 7.90865833532742 | epot = -71.6733286359666 | etot = -54.456635272823 +614000 ekin = 9.3491671109403 | erot = 7.92697148194727 | epot = -71.7327738666472 | etot = -54.4566352737596 +615000 ekin = 9.38224690749493 | erot = 8.01444322718518 | epot = -71.8533254097698 | etot = -54.4566352750897 +616000 ekin = 9.40371294251254 | erot = 8.15314542839535 | epot = -72.0134936479301 | etot = -54.4566352770223 +617000 ekin = 9.40764668981377 | erot = 8.32057787069446 | epot = -72.184859839695 | etot = -54.4566352791868 +618000 ekin = 9.38714075160097 | erot = 8.49215030182523 | epot = -72.3359263346865 | etot = -54.4566352812603 +619000 ekin = 9.33636921849 | erot = 8.64420325444537 | epot = -72.4372077558095 | etot = -54.4566352828742 +620000 ekin = 9.252854030249 | erot = 8.75716147302693 | epot = -72.4666507869801 | etot = -54.4566352837042 +621000 ekin = 9.13928884697304 | erot = 8.81846717426335 | epot = -72.4143913047831 | etot = -54.4566352835467 +622000 ekin = 9.00442091794753 | erot = 8.82459164772566 | epot = -72.2856478480514 | etot = -54.4566352823782 +623000 ekin = 8.86274189509341 | erot = 8.78159561804225 | epot = -72.1009727932514 | etot = -54.4566352801158 +624000 ekin = 8.73276401802021 | erot = 8.70595407666386 | epot = -71.8953533724934 | etot = -54.4566352778093 +625000 ekin = 8.63399867892453 | erot = 8.6182124697542 | epot = -71.708846423948 | etot = -54.4566352752693 +626000 ekin = 8.58565910356922 | erot = 8.53996947434913 | epot = -71.582263850783 | etot = -54.4566352728646 +627000 ekin = 8.60437912920223 | erot = 8.49303514266094 | epot = -71.5540495428028 | etot = -54.4566352709396 +628000 ekin = 8.70176554881456 | erot = 8.49648522564954 | epot = -71.6548860443321 | etot = -54.456635269868 +629000 ekin = 8.88261620996708 | erot = 8.56350717253297 | epot = -71.9027586522068 | etot = -54.4566352697068 +630000 ekin = 9.14296246576545 | erot = 8.70076359814303 | epot = -72.3003613345765 | etot = -54.456635270668 +631000 ekin = 9.4688770435737 | erot = 8.90689930704519 | epot = -72.8324116238827 | etot = -54.4566352732638 +632000 ekin = 9.8336318583032 | erot = 9.17168072086099 | epot = -73.461947855651 | etot = -54.4566352764868 +633000 ekin = 10.205312415491 | erot = 9.47717112293907 | epot = -74.1391188185627 | etot = -54.4566352801326 +634000 ekin = 10.5495376011183 | erot = 9.8018293365467 | epot = -74.808002221223 | etot = -54.4566352835579 +635000 ekin = 10.8340816739795 | erot = 10.1250818406596 | epot = -75.4157988007439 | etot = -54.4566352861047 +636000 ekin = 11.0341363467081 | erot = 10.4317241828093 | epot = -75.9224958167932 | etot = -54.4566352872758 +637000 ekin = 11.1362536304014 | erot = 10.7150791019197 | epot = -76.3079680193905 | etot = -54.4566352870694 +638000 ekin = 11.1393407346171 | erot = 10.9767172063777 | epot = -76.5726932267179 | etot = -54.4566352857231 +639000 ekin = 11.0528857655821 | erot = 11.2245625296839 | epot = -76.7340835789793 | etot = -54.4566352837134 +640000 ekin = 10.8932833750906 | erot = 11.4701066828092 | epot = -76.8200253394056 | etot = -54.4566352815059 +641000 ekin = 10.6798604052278 | erot = 11.7256640733726 | epot = -76.8621597580235 | etot = -54.4566352794231 +642000 ekin = 10.4319158115311 | erot = 12.0024358075229 | epot = -76.8909868967156 | etot = -54.4566352776616 +643000 ekin = 10.1669531872239 | erot = 12.3092359597637 | epot = -76.9328244231637 | etot = -54.4566352761762 +644000 ekin = 9.90018316848564 | erot = 12.6520525446199 | epot = -77.0088709883572 | etot = -54.4566352752517 +645000 ekin = 9.64412813643985 | erot = 13.0323474006194 | epot = -77.1331108119919 | etot = -54.4566352749326 +646000 ekin = 9.40844464392144 | erot = 13.445899808015 | epot = -77.3109797269448 | etot = -54.4566352750084 +647000 ekin = 9.19998842915914 | erot = 13.8831906422576 | epot = -77.5398143472399 | etot = -54.4566352758232 +648000 ekin = 9.02196759879953 | erot = 14.3279062478315 | epot = -77.8065091239426 | etot = -54.4566352773116 +649000 ekin = 8.87356627778827 | erot = 14.7574673823088 | epot = -78.0876689395587 | etot = -54.4566352794617 +650000 ekin = 8.74956009131858 | erot = 15.1439160026106 | epot = -78.3501113761033 | etot = -54.4566352821742 +651000 ekin = 8.64036637406374 | erot = 15.4556053528513 | epot = -78.5526070121591 | etot = -54.456635285244 +652000 ekin = 8.53277201870133 | erot = 15.6598310256647 | epot = -78.6492383326926 | etot = -54.4566352883265 +653000 ekin = 8.41160402390284 | erot = 15.7264979165423 | epot = -78.5947372313765 | etot = -54.4566352909314 +654000 ekin = 8.26240952717994 | erot = 15.6326986256584 | epot = -78.3517434453699 | etot = -54.4566352925316 +655000 ekin = 8.0747558065804 | erot = 15.3674488766155 | epot = -77.8988399757495 | etot = -54.4566352925536 +656000 ekin = 7.85585683290951 | erot = 14.9355978464948 | epot = -77.2480902330419 | etot = -54.4566355536375 +657000 ekin = 6.26754941231325 | erot = 14.5622178162979 | epot = -75.2864023128906 | etot = -54.4566350842794 +658000 ekin = 6.04146739778998 | erot = 14.8336076396148 | epot = -75.3317103841209 | etot = -54.4566353467161 +659000 ekin = 6.38604373423614 | erot = 14.3792060567669 | epot = -75.2218852651894 | etot = -54.4566354741863 +660000 ekin = 6.51806923667787 | erot = 13.6089213615713 | epot = -74.583626071967 | etot = -54.4566354737179 +661000 ekin = 6.66094978027619 | erot = 12.8243584228189 | epot = -73.9419436733112 | etot = -54.4566354702161 +662000 ekin = 6.81847461883888 | erot = 12.0687190077588 | epot = -73.3438290942572 | etot = -54.4566354676595 +663000 ekin = 6.99157703856281 | erot = 11.3763942501033 | epot = -72.8246067547991 | etot = -54.456635466133 +664000 ekin = 7.17716154109741 | erot = 10.7708280861928 | epot = -72.4046250929277 | etot = -54.4566354656374 +665000 ekin = 7.3675134645839 | erot = 10.2651942829219 | epot = -72.0893432136818 | etot = -54.4566354661759 +666000 ekin = 7.55097379428619 | erot = 9.86605911513289 | epot = -71.8736683769863 | etot = -54.4566354675673 +667000 ekin = 7.71560064025504 | erot = 9.56451333310892 | epot = -71.7367494427 | etot = -54.456635469336 +668000 ekin = 7.84958438766926 | erot = 9.34368947191058 | epot = -71.6499093309775 | etot = -54.4566354713976 +669000 ekin = 7.94295016386841 | erot = 9.18181390482315 | epot = -71.5813995420007 | etot = -54.4566354733091 +670000 ekin = 7.98916842115041 | erot = 9.05573401740469 | epot = -71.5015379133589 | etot = -54.4566354748038 +671000 ekin = 7.98640376802285 | erot = 8.9438936881866 | epot = -71.3869329318896 | etot = -54.4566354756801 +672000 ekin = 7.93814945498434 | erot = 8.82870298531564 | epot = -71.2234879161406 | etot = -54.4566354758406 +673000 ekin = 7.8537861028125 | erot = 8.69868774368351 | epot = -71.0091093212669 | etot = -54.4566354747709 +674000 ekin = 7.74799942745653 | erot = 8.54952007571503 | epot = -70.754154976792 | etot = -54.4566354736204 +675000 ekin = 7.63655278418813 | erot = 8.38180900835833 | epot = -70.4749972647102 | etot = -54.4566354721638 +676000 ekin = 7.53535852002373 | erot = 8.20065006867783 | epot = -70.1926440593739 | etot = -54.4566354706724 +677000 ekin = 7.45814475128924 | erot = 8.01383837145781 | epot = -69.9286185924985 | etot = -54.4566354697515 +678000 ekin = 7.41094295257362 | erot = 7.82760230140571 | epot = -69.6951807230087 | etot = -54.4566354690294 +679000 ekin = 7.39592235494237 | erot = 7.64827405778973 | epot = -69.5008318814476 | etot = -54.4566354687155 +680000 ekin = 7.41177806099165 | erot = 7.48365592355136 | epot = -69.3520694528015 | etot = -54.4566354682585 +681000 ekin = 7.45331527398533 | erot = 7.34392547755159 | epot = -69.2538762205311 | etot = -54.4566354689942 +682000 ekin = 7.50955937699447 | erot = 7.23029783102035 | epot = -69.1964926779924 | etot = -54.4566354699776 +683000 ekin = 7.56739476563308 | erot = 7.14126315258949 | epot = -69.1652933892642 | etot = -54.4566354710416 +684000 ekin = 7.61376409146323 | erot = 7.07385958562239 | epot = -69.1442591490601 | etot = -54.4566354719745 +685000 ekin = 7.63746698434793 | erot = 7.02460383230475 | epot = -69.1187062894122 | etot = -54.4566354727596 +686000 ekin = 7.63051953634283 | erot = 6.98951954533694 | epot = -69.0766745549284 | etot = -54.4566354732486 +687000 ekin = 7.5888614055269 | erot = 6.9642888409131 | epot = -69.0097857199425 | etot = -54.4566354735025 +688000 ekin = 7.51237784441295 | erot = 6.94436871138863 | epot = -68.913382029102 | etot = -54.4566354733004 +689000 ekin = 7.40504576869775 | erot = 6.92768230554917 | epot = -68.7893635471216 | etot = -54.4566354728746 +690000 ekin = 7.2738213082913 | erot = 6.91296338855719 | epot = -68.6434201691413 | etot = -54.4566354722928 +691000 ekin = 7.12767077386446 | erot = 6.8994786138555 | epot = -68.4837848593432 | etot = -54.4566354716233 +692000 ekin = 6.97662396691413 | erot = 6.88703034396566 | epot = -68.3202897818029 | etot = -54.4566354709231 +693000 ekin = 6.83191834521804 | erot = 6.8766124382546 | epot = -68.1651662534375 | etot = -54.4566354699649 +694000 ekin = 6.70652274539129 | erot = 6.87114213827601 | epot = -68.0343003531198 | etot = -54.4566354694525 +695000 ekin = 6.6080964549702 | erot = 6.87168002795425 | epot = -67.9364119519728 | etot = -54.4566354690483 +696000 ekin = 6.54192055188977 | erot = 6.87954258792384 | epot = -67.8780986086002 | etot = -54.4566354687865 +697000 ekin = 6.51083965229348 | erot = 6.89633668057611 | epot = -67.8638118015878 | etot = -54.4566354687182 +698000 ekin = 6.51499125639776 | erot = 6.92351826953845 | epot = -67.8951449951683 | etot = -54.4566354692321 +699000 ekin = 6.55055681857638 | erot = 6.96165096856071 | epot = -67.9688432565943 | etot = -54.4566354694572 +700000 ekin = 6.61234823813492 | erot = 7.01150759223358 | epot = -68.0804913002871 | etot = -54.4566354699186 +701000 ekin = 6.69387980259486 | erot = 7.07317762178765 | epot = -68.2236928948399 | etot = -54.4566354704574 +702000 ekin = 6.78728068984252 | erot = 7.14568383977262 | epot = -68.3896000007052 | etot = -54.4566354710901 +703000 ekin = 6.88400379173301 | erot = 7.22737250161383 | epot = -68.5680117651102 | etot = -54.4566354717634 +704000 ekin = 6.9755683283792 | erot = 7.31572261063307 | epot = -68.7479264114309 | etot = -54.4566354724186 +705000 ekin = 7.05425772044827 | erot = 7.40762548354984 | epot = -68.918518676989 | etot = -54.4566354729909 +706000 ekin = 7.11369388312852 | erot = 7.49985325015459 | epot = -69.0701826067035 | etot = -54.4566354734204 +707000 ekin = 7.14922746291453 | erot = 7.58965466907143 | epot = -69.1955176056455 | etot = -54.4566354736595 +708000 ekin = 7.15811920577057 | erot = 7.6753716118719 | epot = -69.2901262913224 | etot = -54.45663547368 +709000 ekin = 7.13952646260787 | erot = 7.75695073870288 | epot = -69.3531126747875 | etot = -54.4566354734768 +710000 ekin = 7.09433523089743 | erot = 7.83623493467237 | epot = -69.3872056386393 | etot = -54.4566354730695 +711000 ekin = 7.02488197439733 | erot = 7.91695244606741 | epot = -69.3984698929695 | etot = -54.4566354725047 +712000 ekin = 6.93460038930963 | erot = 8.00437692967913 | epot = -69.3956127908343 | etot = -54.4566354718455 +713000 ekin = 6.82762548689843 | erot = 8.10469988090539 | epot = -69.3889608389937 | etot = -54.4566354711898 +714000 ekin = 6.70839192372885 | erot = 8.22401944316087 | epot = -69.3890468375048 | etot = -54.4566354706151 +715000 ekin = 6.58127350483518 | erot = 8.36737765964063 | epot = -69.4052866346802 | etot = -54.4566354702044 +716000 ekin = 6.45031596781454 | erot = 8.53776210682282 | epot = -69.4447135446588 | etot = -54.4566354700214 +717000 ekin = 6.31910573967135 | erot = 8.73523312781141 | epot = -69.5109743375848 | etot = -54.4566354701021 +718000 ekin = 6.19080028787852 | erot = 8.95633319732517 | epot = -69.6037689556476 | etot = -54.4566354704439 +719000 ekin = 6.06832299313999 | erot = 9.19390878350935 | epot = -69.7188672476532 | etot = -54.4566354710038 +720000 ekin = 5.95470075029213 | erot = 9.43744070378272 | epot = -69.848776925771 | etot = -54.4566354716962 +721000 ekin = 5.85349202512794 | erot = 9.67392180067373 | epot = -69.984049298204 | etot = -54.4566354724024 +722000 ekin = 5.7692181161866 | erot = 9.88920295788338 | epot = -70.115056547069 | etot = -54.4566354729991 +723000 ekin = 5.7076753508952 | erot = 10.0695468208552 | epot = -70.2338576451068 | etot = -54.4566354733563 +724000 ekin = 5.67599154890889 | erot = 10.2035425526933 | epot = -70.3361695749994 | etot = -54.4566354733972 +725000 ekin = 5.6823071244365 | erot = 10.2835870142678 | epot = -70.4225296118105 | etot = -54.4566354731061 +726000 ekin = 5.73502013958649 | erot = 10.3068600066592 | epot = -70.4985156187871 | etot = -54.4566354725414 +727000 ekin = 5.84163680643593 | erot = 10.2756197556458 | epot = -70.5738920339005 | etot = -54.4566354718188 +728000 ekin = 6.00741477144206 | erot = 10.1968335781523 | epot = -70.6608838206683 | etot = -54.4566354710739 +729000 ekin = 6.23399006286944 | erot = 10.0813630553867 | epot = -70.7719885887239 | etot = -54.4566354704678 +730000 ekin = 6.51828052766968 | erot = 9.9426735456371 | epot = -70.9175895434409 | etot = -54.4566354701342 +731000 ekin = 6.85187412407457 | erot = 9.79530805493521 | epot = -71.1038176491845 | etot = -54.4566354701747 +732000 ekin = 7.22103408686053 | erot = 9.65327415428921 | epot = -71.3309437117948 | etot = -54.456635470645 +733000 ekin = 7.6073019302977 | erot = 9.5288012152138 | epot = -71.5927386169948 | etot = -54.4566354714833 +734000 ekin = 7.98880332436974 | erot = 9.43074706134312 | epot = -71.8761858584825 | etot = -54.4566354727696 +735000 ekin = 8.34212509376477 | erot = 9.36330983351514 | epot = -72.1620704015887 | etot = -54.4566354743088 +736000 ekin = 8.64442251579602 | erot = 9.3261997193473 | epot = -72.4272577110702 | etot = -54.4566354759269 +737000 ekin = 8.87574972642309 | erot = 9.31509601121895 | epot = -72.6474812150474 | etot = -54.4566354774053 +738000 ekin = 9.0213063017174 | erot = 9.32284410471813 | epot = -72.8007858849472 | etot = -54.4566354785117 +739000 ekin = 9.07331880502731 | erot = 9.34118914838286 | epot = -72.8711434324511 | etot = -54.4566354790409 +740000 ekin = 9.0322576373975 | erot = 9.36274956107302 | epot = -72.8516426773234 | etot = -54.4566354788529 +741000 ekin = 8.90713122013885 | erot = 9.38285576883458 | epot = -72.7466224668824 | etot = -54.4566354779089 +742000 ekin = 8.71472462487314 | erot = 9.40075675434409 | epot = -72.5721168556042 | etot = -54.4566354763869 +743000 ekin = 8.47795966699129 | erot = 9.41969955783427 | epot = -72.3542946989535 | etot = -54.456635474128 +744000 ekin = 8.22400086783694 | erot = 9.44765885711039 | epot = -72.128295196838 | etot = -54.4566354718907 +745000 ekin = 7.97989641728011 | erot = 9.49406284314475 | epot = -71.9305947302623 | etot = -54.4566354698375 +746000 ekin = 7.76957023228948 | erot = 9.56762699730313 | epot = -71.7938326979078 | etot = -54.4566354683152 +747000 ekin = 7.6113281427099 | erot = 9.67405775027494 | epot = -71.7420213607043 | etot = -54.4566354677194 +748000 ekin = 7.51608906093837 | erot = 9.81227809034228 | epot = -71.7850026195292 | etot = -54.4566354682486 +749000 ekin = 7.48509635032519 | erot = 9.97286752414425 | epot = -71.9145993443936 | etot = -54.4566354699242 +750000 ekin = 7.51020628170433 | erot = 10.1380775195597 | epot = -72.1049192737248 | etot = -54.4566354724607 +751000 ekin = 7.57538607459301 | erot = 10.2842078236672 | epot = -72.3162293736845 | etot = -54.4566354754243 +752000 ekin = 7.6598576786284 | erot = 10.3856021559112 | epot = -72.5020953127697 | etot = -54.4566354782301 +753000 ekin = 7.7418988706293 | erot = 10.419001280771 | epot = -72.6175356320473 | etot = -54.456635480647 +754000 ekin = 7.80244855950124 | erot = 10.368071576505 | epot = -72.6271556175909 | etot = -54.4566354815847 +755000 ekin = 7.83000162070187 | erot = 10.2279599096749 | epot = -72.5145970115927 | etot = -54.4566354812159 +756000 ekin = 7.82097337516333 | erot = 10.0059197104044 | epot = -72.2835285652056 | etot = -54.4566354796378 +757000 ekin = 7.77934134709385 | erot = 9.72019517220502 | epot = -71.9561719964632 | etot = -54.4566354771644 +758000 ekin = 7.71519090757765 | erot = 9.39692989176329 | epot = -71.568756273533 | etot = -54.4566354741921 +759000 ekin = 7.64279612361687 | erot = 9.06591672496539 | epot = -71.1653483197966 | etot = -54.4566354712144 +760000 ekin = 7.57755088529913 | erot = 8.75627990045572 | epot = -70.790466254363 | etot = -54.4566354686081 +761000 ekin = 7.53416140037988 | erot = 8.49239651708238 | epot = -70.4831933841097 | etot = -54.4566354666474 +762000 ekin = 7.52513654522363 | erot = 8.29092896402533 | epot = -70.2727009748576 | etot = -54.4566354656086 +763000 ekin = 7.55953487188996 | erot = 8.15857993676166 | epot = -70.1747502740048 | etot = -54.4566354653532 +764000 ekin = 7.64294215278388 | erot = 8.09284507803136 | epot = -70.1924226970296 | etot = -54.4566354662144 +765000 ekin = 7.77642284077532 | erot = 8.08170347279627 | epot = -70.3147617810319 | etot = -54.4566354674603 +766000 ekin = 7.9583426106239 | erot = 8.1071156497746 | epot = -70.5220937294762 | etot = -54.4566354690777 +767000 ekin = 8.18472660663812 | erot = 8.14791972853061 | epot = -70.7892818060129 | etot = -54.4566354708442 +768000 ekin = 8.44981765182505 | erot = 8.18277444598896 | epot = -71.0892275702847 | etot = -54.4566354724707 +769000 ekin = 8.74694394955809 | erot = 8.1934102761401 | epot = -71.3969896994077 | etot = -54.4566354737095 +770000 ekin = 9.06740299947994 | erot = 8.1668925870822 | epot = -71.6909310620033 | etot = -54.4566354754411 +771000 ekin = 9.40024405592185 | erot = 8.0972704268396 | epot = -71.9541499583046 | etot = -54.4566354755431 +772000 ekin = 9.7392466767354 | erot = 7.98875570216604 | epot = -72.1846378540219 | etot = -54.4566354751204 +773000 ekin = 10.0787428377271 | erot = 7.85333550379026 | epot = -72.3887138158951 | etot = -54.4566354743777 +774000 ekin = 10.4126881201152 | erot = 7.7083958703643 | epot = -72.5777194640539 | etot = -54.4566354735744 +775000 ekin = 10.7338614307151 | erot = 7.57363952830843 | epot = -72.7641364319749 | etot = -54.4566354729514 +776000 ekin = 11.0333888249733 | erot = 7.46794248970476 | epot = -72.9579667873444 | etot = -54.4566354726664 +777000 ekin = 11.3009163259239 | erot = 7.4067879580252 | epot = -73.1643397567044 | etot = -54.4566354727553 +778000 ekin = 11.5255306315342 | erot = 7.40073666286383 | epot = -73.3829027675338 | etot = -54.4566354731358 +779000 ekin = 11.6972525421016 | erot = 7.45497855956651 | epot = -73.6088665753392 | etot = -54.4566354736712 +780000 ekin = 11.8087202600939 | erot = 7.56970994296815 | epot = -73.8350656772622 | etot = -54.4566354742001 +781000 ekin = 11.8566181530578 | erot = 7.74100457483039 | epot = -74.0542582025001 | etot = -54.456635474612 +782000 ekin = 11.8424717374629 | erot = 7.96169824312067 | epot = -74.2608054554455 | etot = -54.4566354748619 +783000 ekin = 11.7726960688138 | erot = 8.22211610465601 | epot = -74.451447648427 | etot = -54.4566354749572 +784000 ekin = 11.6588151949644 | erot = 8.51079893970591 | epot = -74.626249609301 | etot = -54.4566354746306 +785000 ekin = 11.5160383797427 | erot = 8.81490190990078 | epot = -74.7875757641929 | etot = -54.4566354745495 +786000 ekin = 11.3604671764187 | erot = 9.12050352622682 | epot = -74.9376061770405 | etot = -54.456635474395 +787000 ekin = 11.2093970331482 | erot = 9.41374363427949 | epot = -75.0797761415915 | etot = -54.4566354741638 +788000 ekin = 11.0803298420515 | erot = 9.68171559586226 | epot = -75.2186809117856 | etot = -54.4566354738718 +789000 ekin = 10.990015347853 | erot = 9.91340849393361 | epot = -75.3600593153028 | etot = -54.4566354735162 +790000 ekin = 10.9532761013188 | erot = 10.1003645461521 | epot = -75.5102761206814 | etot = -54.4566354732105 +791000 ekin = 10.9812861942009 | erot = 10.2367032936414 | epot = -75.6746249609582 | etot = -54.4566354731158 +792000 ekin = 11.07959853459 | erot = 10.3187114954021 | epot = -75.8549455033984 | etot = -54.4566354734063 +793000 ekin = 11.2461815583943 | erot = 10.3441470521576 | epot = -76.04696408486 | etot = -54.4566354743081 +794000 ekin = 11.4700109610192 | erot = 10.3116670234223 | epot = -76.2383134599886 | etot = -54.4566354755471 +795000 ekin = 11.7325834354277 | erot = 10.2211808754199 | epot = -76.4103997878417 | etot = -54.456635476994 +796000 ekin = 12.0100258299308 | erot = 10.0748477065846 | epot = -76.5415090147597 | etot = -54.4566354782444 +797000 ekin = 12.2771250349956 | erot = 9.8787246438661 | epot = -76.6124851577628 | etot = -54.4566354789011 +798000 ekin = 12.5117241722713 | erot = 9.64405687332679 | epot = -76.6124165243526 | etot = -54.4566354787545 +799000 ekin = 12.6978884572411 | erot = 9.38719424491272 | epot = -76.5417181800251 | etot = -54.4566354778713 +800000 ekin = 12.8269839019128 | erot = 9.12779516055864 | epot = -76.4114145390006 | etot = -54.4566354765292 +801000 ekin = 12.8968371081739 | erot = 8.8858893983962 | epot = -76.2393619816496 | etot = -54.4566354750795 +802000 ekin = 12.9098422516567 | erot = 8.67886362135672 | epot = -76.0453413468272 | etot = -54.4566354738138 +803000 ekin = 12.8709437100201 | erot = 8.51925810389878 | epot = -75.8468372868222 | etot = -54.4566354729032 +804000 ekin = 12.7860755415627 | erot = 8.41392281565234 | epot = -75.6566338295777 | etot = -54.4566354723626 +805000 ekin = 12.6610782480597 | erot = 8.36419460868408 | epot = -75.4819083289771 | etot = -54.4566354722333 +806000 ekin = 12.5011884973858 | erot = 8.36563299489813 | epot = -75.3234569648038 | etot = -54.4566354725198 +807000 ekin = 12.3111195445504 | erot = 8.40891169865597 | epot = -75.1766667162171 | etot = -54.4566354730107 +808000 ekin = 12.095121368734 | erot = 8.48285306305284 | epot = -75.0346099055361 | etot = -54.4566354737493 +809000 ekin = 11.8570912953974 | erot = 8.57364419050982 | epot = -74.8873709604715 | etot = -54.4566354745643 +810000 ekin = 11.6008292340201 | erot = 8.66613366753602 | epot = -74.7235983769252 | etot = -54.4566354753691 +811000 ekin = 11.3302304258769 | erot = 8.74588715341365 | epot = -74.5327530553702 | etot = -54.4566354760797 +812000 ekin = 11.0494304355196 | erot = 8.80043497508578 | epot = -74.3065008872132 | etot = -54.4566354766079 +813000 ekin = 10.7661929388064 | erot = 8.82092143844872 | epot = -74.0437498529341 | etot = -54.456635475679 +814000 ekin = 10.4922967616633 | erot = 8.80392368468693 | epot = -73.7528559227946 | etot = -54.4566354764443 +815000 ekin = 10.1508207490589 | erot = 8.72967512609349 | epot = -73.3371313414895 | etot = -54.4566354663372 +816000 ekin = 10.0080919366186 | erot = 8.60822868160767 | epot = -73.0729560943078 | etot = -54.4566354760815 +817000 ekin = 9.94176631885301 | erot = 8.48405485445375 | epot = -72.8824566317337 | etot = -54.4566354584269 +818000 ekin = 9.81594850430121 | erot = 8.3555940593633 | epot = -72.6281780195219 | etot = -54.4566354558574 +819000 ekin = 9.71985113500631 | erot = 8.23701168824747 | epot = -72.4134982795336 | etot = -54.4566354562799 +820000 ekin = 9.65376512613598 | erot = 8.15015673057928 | epot = -72.2605573107521 | etot = -54.4566354540368 +821000 ekin = 9.62982370506 | erot = 8.1144853144284 | epot = -72.2009444716718 | etot = -54.4566354521834 +822000 ekin = 9.66077700454417 | erot = 8.14425821633497 | epot = -72.2616706720654 | etot = -54.4566354511863 +823000 ekin = 9.75392749286654 | erot = 8.24624180246886 | epot = -72.4568047466621 | etot = -54.4566354513267 +824000 ekin = 9.90828878172196 | erot = 8.41865138430695 | epot = -72.7835756186504 | etot = -54.4566354526215 +825000 ekin = 10.1139944761915 | erot = 8.65151311646557 | epot = -73.2221430475064 | etot = -54.4566354548493 +826000 ekin = 10.3538759474141 | erot = 8.92820306631524 | epot = -73.7387144713783 | etot = -54.456635457649 +827000 ekin = 10.6063389826515 | erot = 9.22772390081661 | epot = -74.2906983441037 | etot = -54.4566354606357 +828000 ekin = 10.8484921435448 | erot = 9.52726891661857 | epot = -74.8323965236266 | etot = -54.4566354634633 +829000 ekin = 11.0588299501949 | erot = 9.80476940800405 | epot = -75.3202348240482 | etot = -54.4566354658492 +830000 ekin = 11.2192526327726 | erot = 10.0413124779358 | epot = -75.717200578269 | etot = -54.4566354675605 +831000 ekin = 11.3164768756616 | erot = 10.2234037407987 | epot = -75.996516084876 | etot = -54.4566354684156 +832000 ekin = 11.3429029406333 | erot = 10.3449490492889 | epot = -76.1444874582283 | etot = -54.456635468306 +833000 ekin = 11.2968956967637 | erot = 10.4085990339157 | epot = -76.162130197922 | etot = -54.4566354672427 +834000 ekin = 11.1823662954097 | erot = 10.4259018262208 | epot = -76.0649035870926 | etot = -54.4566354654621 +835000 ekin = 11.0075932321863 | erot = 10.4150642921595 | epot = -75.8792929875085 | etot = -54.4566354631627 +836000 ekin = 10.7833921149651 | erot = 10.3989545533777 | epot = -75.6389821291538 | etot = -54.4566354608111 +837000 ekin = 10.5209501551067 | erot = 10.4011161497741 | epot = -75.3787017636982 | etot = -54.4566354588174 +838000 ekin = 10.2298721897633 | erot = 10.4412405801904 | epot = -75.1277482274284 | etot = -54.4566354574746 +839000 ekin = 9.91696986338476 | erot = 10.5315530525419 | epot = -74.9051583728945 | etot = -54.4566354569678 +840000 ekin = 9.58610156142556 | erot = 10.6755294545447 | epot = -74.7182664730479 | etot = -54.4566354570776 +841000 ekin = 9.23901842928916 | erot = 10.868774358766 | epot = -74.5644282456966 | etot = -54.4566354576414 +842000 ekin = 8.87685056109889 | erot = 11.1001329244443 | epot = -74.4336189441309 | etot = -54.4566354585878 +843000 ekin = 8.50173060237332 | erot = 11.3524188663853 | epot = -74.3107849279809 | etot = -54.4566354592223 +844000 ekin = 8.11795575234117 | erot = 11.6095427521759 | epot = -74.1841339640736 | etot = -54.4566354595565 +845000 ekin = 7.7323636156346 | erot = 11.8578438186145 | epot = -74.0468428937419 | etot = -54.4566354594928 +846000 ekin = 7.35399612877582 | erot = 12.0875238819869 | epot = -73.8981554697915 | etot = -54.4566354590287 +847000 ekin = 6.99323530269368 | erot = 12.2936929402636 | epot = -73.7435637011866 | etot = -54.4566354582293 +848000 ekin = 6.66076569764054 | erot = 12.4765135053587 | epot = -73.5939146602003 | etot = -54.456635457201 +849000 ekin = 6.3666800328782 | erot = 12.6405664290078 | epot = -73.463881917943 | etot = -54.4566354560569 +850000 ekin = 6.11988143346162 | erot = 12.7936422802312 | epot = -73.370159168615 | etot = -54.4566354549222 +851000 ekin = 5.92776024228382 | erot = 12.9452003507133 | epot = -73.3295960469045 | etot = -54.4566354539074 +852000 ekin = 5.7960279636932 | erot = 13.1047455615212 | epot = -73.3574089783272 | etot = -54.4566354531128 +853000 ekin = 5.72859704154505 | erot = 13.2803568756409 | epot = -73.4655893698171 | etot = -54.4566354526311 +854000 ekin = 5.72746205361538 | erot = 13.4775571124567 | epot = -73.6616546185709 | etot = -54.4566354524988 +855000 ekin = 5.79260154211897 | erot = 13.6986462729931 | epot = -73.9478832678393 | etot = -54.4566354527273 +856000 ekin = 5.92195007058806 | erot = 13.9425386772803 | epot = -74.3211242011602 | etot = -54.4566354532919 +857000 ekin = 6.11148060847962 | erot = 14.2050613164675 | epot = -74.7731773790806 | etot = -54.4566354541334 +858000 ekin = 6.35540247730945 | erot = 14.4795962342016 | epot = -75.2916341666887 | etot = -54.4566354551777 +859000 ekin = 6.64643750031564 | erot = 14.7578922330507 | epot = -75.860965189721 | etot = -54.4566354563546 +860000 ekin = 6.97610349831166 | erot = 15.0308449598814 | epot = -76.4635839158042 | etot = -54.4566354576112 +861000 ekin = 7.33492493635959 | erot = 15.289067930086 | epot = -77.0806283253769 | etot = -54.4566354589313 +862000 ekin = 7.71251467471118 | erot = 15.5231591806985 | epot = -77.6923093157332 | etot = -54.4566354603235 +863000 ekin = 8.09752575485436 | erot = 15.7236923479273 | epot = -78.2778535645947 | etot = -54.456635461813 +864000 ekin = 8.47754136486755 | erot = 15.8810831527511 | epot = -78.8152599810321 | etot = -54.4566354634134 +865000 ekin = 8.83903083983137 | erot = 15.9855505169287 | epot = -79.2812168218629 | etot = -54.4566354651028 +866000 ekin = 9.16752990644855 | erot = 16.0273731149892 | epot = -79.6515384882424 | etot = -54.4566354668046 +867000 ekin = 9.4481948353974 | erot = 15.9975398653769 | epot = -79.9023701691577 | etot = -54.4566354683834 +868000 ekin = 9.66683066871462 | erot = 15.8887400708328 | epot = -80.012206209204 | etot = -54.4566354696565 +869000 ekin = 9.8114021146704 | erot = 15.6964846393668 | epot = -79.964522224461 | etot = -54.4566354704238 +870000 ekin = 9.87390363902202 | erot = 15.4200471695787 | epot = -79.7505862791116 | etot = -54.456635470511 +871000 ekin = 9.85230952587241 | erot = 15.0629113171792 | epot = -79.3718563128587 | etot = -54.4566354698071 +872000 ekin = 9.75218730795529 | erot = 14.6325332985615 | epot = -78.8413560748222 | etot = -54.4566354683054 +873000 ekin = 9.58749579133931 | erot = 14.1394452328893 | epot = -78.183576490343 | etot = -54.4566354661144 +874000 ekin = 9.38014472385971 | erot = 13.5959424946698 | epot = -77.4327226819843 | etot = -54.4566354634548 +875000 ekin = 9.15807680462459 | erot = 13.0147078021408 | epot = -76.6294200673967 | etot = -54.4566354606314 +876000 ekin = 8.95192933203906 | erot = 12.4076841945648 | epot = -75.8162489845978 | etot = -54.4566354579939 +877000 ekin = 8.79071144336724 | erot = 11.7853760071416 | epot = -75.0327229063821 | etot = -54.4566354558733 +878000 ekin = 8.69731943583637 | erot = 11.1566317214023 | epot = -74.310586611744 | etot = -54.4566354545054 +879000 ekin = 8.68495451678148 | erot = 10.5288962872035 | epot = -73.6704862579504 | etot = -54.4566354539655 +880000 ekin = 8.75541640185982 | erot = 9.90888240824182 | epot = -73.1209342642439 | etot = -54.4566354541422 +881000 ekin = 8.89974452930202 | erot = 9.30353954408173 | epot = -72.6599195281517 | etot = -54.456635454768 +882000 ekin = 9.10092859928086 | erot = 8.72108289022328 | epot = -72.2786469450228 | etot = -54.4566354555187 +883000 ekin = 9.33776725236377 | erot = 8.1717467740479 | epot = -71.9661494825224 | etot = -54.4566354561108 +884000 ekin = 9.58873539184783 | erot = 7.66794414584009 | epot = -71.7133149940681 | etot = -54.4566354563802 +885000 ekin = 9.83498174995039 | erot = 7.22368667477458 | epot = -71.5153038810174 | etot = -54.4566354562924 +886000 ekin = 10.0620936935129 | erot = 6.85337791008391 | epot = -71.3721070595131 | etot = -54.4566354559163 +887000 ekin = 10.2607225026047 | erot = 6.57029245227609 | epot = -71.287650410252 | etot = -54.4566354553712 +888000 ekin = 10.4263755446762 | erot = 6.3850930045279 | epot = -71.2681040039977 | etot = -54.4566354547936 +889000 ekin = 10.5586710815122 | erot = 6.30462943881654 | epot = -71.3199359746427 | etot = -54.456635454314 +890000 ekin = 10.6602540895274 | erot = 6.33111707545905 | epot = -71.44800661904 | etot = -54.4566354540535 +891000 ekin = 10.7355099947677 | erot = 6.46170576299619 | epot = -71.6538512118778 | etot = -54.4566354541139 +892000 ekin = 10.7892241407025 | erot = 6.68844891424348 | epot = -71.9343085095022 | etot = -54.4566354545561 +893000 ekin = 10.8253819949029 | erot = 6.99871565288043 | epot = -72.2807331031711 | etot = -54.4566354553878 +894000 ekin = 10.8463299663516 | erot = 7.37610035055649 | epot = -72.6790657734492 | etot = -54.4566354565412 +895000 ekin = 10.8524754865981 | erot = 7.80183940290034 | epot = -73.1109503473759 | etot = -54.4566354578775 +896000 ekin = 10.84258586903 | erot = 8.25664380955676 | epot = -73.5558651377955 | etot = -54.4566354592087 +897000 ekin = 10.8145780999804 | erot = 8.72272211943533 | epot = -73.9939356797506 | etot = -54.4566354603349 +898000 ekin = 10.7665424606173 | erot = 9.1856480440094 | epot = -74.408825965727 | etot = -54.4566354611003 +899000 ekin = 10.6976805035067 | erot = 9.63567769337116 | epot = -74.789993658306 | etot = -54.4566354614281 +900000 ekin = 10.6088887087511 | erot = 10.0681851806665 | epot = -75.1337093507649 | etot = -54.4566354613474 +901000 ekin = 10.5028530073684 | erot = 10.4830654352253 | epot = -75.4425539035738 | etot = -54.4566354609801 +902000 ekin = 10.3836771774617 | erot = 10.8832063666161 | epot = -75.7235190045867 | etot = -54.4566354605089 +903000 ekin = 10.2561979891409 | erot = 11.2723815659219 | epot = -75.985215015189 | etot = -54.4566354601263 +904000 ekin = 10.1252127005267 | erot = 11.6530755865379 | epot = -76.2349237470494 | etot = -54.4566354599848 +905000 ekin = 9.99485047044316 | erot = 12.0247708238758 | epot = -76.4762567544754 | etot = -54.4566354601564 +906000 ekin = 9.86826182518682 | erot = 12.3830923598489 | epot = -76.7079896456546 | etot = -54.4566354606189 +907000 ekin = 9.74769326327307 | erot = 12.7199654419163 | epot = -76.924294166461 | etot = -54.4566354612716 +908000 ekin = 9.6348832193475 | erot = 13.024659584046 | epot = -77.1161782653647 | etot = -54.4566354619712 +909000 ekin = 9.53160068472316 | erot = 13.2853599354225 | epot = -77.273596082726 | etot = -54.4566354625803 +910000 ekin = 9.44009501998267 | erot = 13.4908067508291 | epot = -77.3875372338177 | etot = -54.4566354630059 +911000 ekin = 9.36326455556987 | erot = 13.631625237421 | epot = -77.4515252562038 | etot = -54.4566354632128 +912000 ekin = 9.30446941108009 | erot = 13.7011923330762 | epot = -77.4622972073668 | etot = -54.4566354632104 +913000 ekin = 9.26705259279243 | erot = 13.6961250397873 | epot = -77.419813095607 | etot = -54.4566354630273 +914000 ekin = 9.25372341950282 | erot = 13.6165806075345 | epot = -77.3269394897264 | etot = -54.4566354626891 +915000 ekin = 9.26596340709781 | erot = 13.4664769842524 | epot = -77.1890758535679 | etot = -54.4566354622177 +916000 ekin = 9.30355576104106 | erot = 13.2535559655947 | epot = -77.0137471882823 | etot = -54.4566354616466 +917000 ekin = 9.36426903859647 | erot = 12.9890809272832 | epot = -76.8099854269176 | etot = -54.4566354610379 +918000 ekin = 9.4436910117618 | erot = 12.6869990270094 | epot = -76.5873254992422 | etot = -54.456635460471 +919000 ekin = 9.53522052883235 | erot = 12.3625891360082 | epot = -76.3544451248811 | etot = -54.4566354600405 +920000 ekin = 9.63025415659348 | erot = 12.0308380430208 | epot = -76.1177276594267 | etot = -54.4566354598124 +921000 ekin = 9.71861106513001 | erot = 11.7049052778984 | epot = -75.8801518028528 | etot = -54.4566354598243 +922000 ekin = 9.78920770645238 | erot = 11.3950002815838 | epot = -75.6408434480852 | etot = -54.456635460049 +923000 ekin = 9.83093885318482 | erot = 11.1078500465709 | epot = -75.3954243601764 | etot = -54.4566354604207 +924000 ekin = 9.83367208380175 | erot = 10.8467682564238 | epot = -75.1370758010691 | etot = -54.4566354608435 +925000 ekin = 9.78923699201468 | erot = 10.6122146416912 | epot = -74.8580870949111 | etot = -54.4566354612052 +926000 ekin = 9.69228799632639 | erot = 10.4026778523663 | epot = -74.5516013101013 | etot = -54.4566354614087 +927000 ekin = 9.54094420683278 | erot = 10.2157130837765 | epot = -74.2132927519792 | etot = -54.4566354613699 +928000 ekin = 9.33714598597803 | erot = 10.048997614272 | epot = -73.8427790612797 | etot = -54.4566354610296 +929000 ekin = 9.08668869602515 | erot = 9.90129105968178 | epot = -73.4446152160675 | etot = -54.4566354603605 +930000 ekin = 8.79893949163162 | erot = 9.77317491044917 | epot = -73.0287498614586 | etot = -54.4566354593778 +931000 ekin = 8.48625276387823 | erot = 9.66741161206176 | epot = -72.6102998340871 | etot = -54.4566354581471 +932000 ekin = 8.16311074516661 | erot = 9.58874585511257 | epot = -72.2084920570715 | etot = -54.4566354567923 +933000 ekin = 7.84503269783002 | erot = 9.54303556692145 | epot = -71.8447037202439 | etot = -54.4566354554924 +934000 ekin = 7.54732721406884 | erot = 9.53576382286218 | epot = -71.5397264913837 | etot = -54.4566354544527 +935000 ekin = 7.28379852834082 | erot = 9.57018935595719 | epot = -71.3106233381741 | etot = -54.4566354538761 +936000 ekin = 7.06554340230337 | erot = 9.64555160737715 | epot = -71.1677304635952 | etot = -54.4566354539147 +937000 ekin = 6.89998137838108 | erot = 9.75579580008181 | epot = -71.1124126331005 | etot = -54.4566354546376 +938000 ekin = 6.79024863687593 | erot = 9.88921936744704 | epot = -71.1361034603281 | etot = -54.4566354560052 +939000 ekin = 6.735056987497 | erot = 10.0294464267282 | epot = -71.2211388720331 | etot = -54.4566354578079 +940000 ekin = 6.72907691270157 | erot = 10.1573224430746 | epot = -71.3430348156733 | etot = -54.4566354598971 +941000 ekin = 6.76383923217314 | erot = 10.2535241006628 | epot = -71.4739987947202 | etot = -54.4566354618843 +942000 ekin = 6.82912409651702 | erot = 10.3022923171746 | epot = -71.5880518771031 | etot = -54.4566354634114 +943000 ekin = 6.91476596969959 | erot = 10.294631540558 | epot = -71.6660329744293 | etot = -54.4566354641717 +944000 ekin = 7.0126905355688 | erot = 10.2304790515559 | epot = -71.6998050511037 | etot = -54.456635463979 +945000 ekin = 7.11873167354183 | erot = 10.1191217606733 | epot = -71.6944888970905 | etot = -54.4566354628754 +946000 ekin = 7.23341535199415 | erot = 9.97742521428975 | epot = -71.6674760274804 | etot = -54.4566354611965 +947000 ekin = 7.36083754474229 | erot = 9.82603454655117 | epot = -71.6435075508161 | etot = -54.4566354595226 +948000 ekin = 7.50549771867113 | erot = 9.68450715330014 | epot = -71.64664033044 | etot = -54.4566354584687 +949000 ekin = 7.6683659029019 | erot = 9.56693750753481 | epot = -71.6919388688308 | etot = -54.4566354583941 +950000 ekin = 7.84446366558868 | erot = 9.47955332197239 | epot = -71.7806524467887 | etot = -54.4566354592276 +951000 ekin = 8.02362258961447 | erot = 9.42089965823563 | epot = -71.901157708376 | etot = -54.4566354605259 +952000 ekin = 8.19401979348799 | erot = 9.38404388093099 | epot = -72.0346991361836 | etot = -54.4566354617646 +953000 ekin = 8.34627037925309 | erot = 9.35945524408341 | epot = -72.16236108595 | etot = -54.4566354626135 +954000 ekin = 8.47579105977707 | erot = 9.33731466668423 | epot = -72.269741189478 | etot = -54.4566354630167 +955000 ekin = 8.58263553145364 | erot = 9.3088230317301 | epot = -72.3480940262788 | etot = -54.4566354630951 +956000 ekin = 8.66958271589105 | erot = 9.26689225465248 | epot = -72.3931104336158 | etot = -54.4566354630722 +957000 ekin = 8.73983792560592 | erot = 9.20645883849863 | epot = -72.4029322269823 | etot = -54.4566354628778 +958000 ekin = 8.79532848880433 | erot = 9.12577516403045 | epot = -72.3777391154085 | etot = -54.4566354625737 +959000 ekin = 8.835902661134 | erot = 9.02777800329253 | epot = -72.3203161265399 | etot = -54.4566354621134 +960000 ekin = 8.85930075562983 | erot = 8.9205878787414 | epot = -72.2365240958258 | etot = -54.4566354614546 +961000 ekin = 8.86161651518579 | erot = 8.81766202969833 | epot = -72.1359140054711 | etot = -54.4566354605869 +962000 ekin = 8.83799666715819 | erot = 8.73718807966582 | epot = -72.0318202063664 | etot = -54.4566354595424 +963000 ekin = 8.78340386447636 | erot = 8.70071313768174 | epot = -71.9407524605549 | etot = -54.4566354583968 +964000 ekin = 8.69333156505503 | erot = 8.73109905621387 | epot = -71.8810660785369 | etot = -54.456635457268 +965000 ekin = 8.56440365898252 | erot = 8.84996493880353 | epot = -71.8710040540795 | etot = -54.4566354562935 +966000 ekin = 8.39482523790268 | erot = 9.07485296716098 | epot = -71.9263136607 | etot = -54.4566354556363 +967000 ekin = 8.1846781888089 | erot = 9.41644113231655 | epot = -72.0577547765549 | etot = -54.4566354554294 +968000 ekin = 7.93626974423865 | erot = 9.87613374643838 | epot = -72.2690389464832 | etot = -54.4566354558062 +969000 ekin = 7.65431026887565 | erot = 10.4442911839035 | epot = -72.5552369095158 | etot = -54.4566354567367 +970000 ekin = 7.34450165160811 | erot = 11.1010614724754 | epot = -72.9021985821365 | etot = -54.456635458053 +971000 ekin = 7.01497831129744 | erot = 11.8180138556047 | epot = -73.2896276264596 | etot = -54.4566354595575 +972000 ekin = 6.67661988301637 | erot = 12.5610022013245 | epot = -73.6942575453356 | etot = -54.4566354609948 +973000 ekin = 6.34325563528696 | erot = 13.2935365140779 | epot = -74.0934276115446 | etot = -54.4566354621798 +974000 ekin = 6.03126679097362 | erot = 13.9800756161855 | epot = -74.4679778700673 | etot = -54.4566354629081 +975000 ekin = 5.75832704437232 | erot = 14.5910245182133 | epot = -74.8059870256995 | etot = -54.4566354631139 +976000 ekin = 5.54248690288958 | erot = 15.1042545811179 | epot = -75.1033769468906 | etot = -54.4566354628831 +977000 ekin = 5.40035031846992 | erot = 15.5056612502556 | epot = -75.3626470311247 | etot = -54.4566354623992 +978000 ekin = 5.34501003152772 | erot = 15.7884985247861 | epot = -75.5901440181953 | etot = -54.4566354618815 +979000 ekin = 5.38417633217446 | erot = 15.9518932070765 | epot = -75.7927050007827 | etot = -54.4566354615317 +980000 ekin = 5.51889158471417 | erot = 15.9990584786403 | epot = -75.9745855248341 | etot = -54.4566354614796 +981000 ekin = 5.74308889432877 | erot = 15.9356762595028 | epot = -76.1354006155962 | etot = -54.4566354617647 +982000 ekin = 6.04407260765955 | erot = 15.7687916692143 | epot = -76.2694997391999 | etot = -54.4566354623261 +983000 ekin = 6.40382989934479 | erot = 15.5063975906933 | epot = -76.3668629530592 | etot = -54.4566354630211 +984000 ekin = 6.80095841874027 | erot = 15.1576983608347 | epot = -76.4152922432271 | etot = -54.456635463652 +985000 ekin = 7.21291844146417 | erot = 14.7338425281795 | epot = -76.4033964336627 | etot = -54.4566354640191 +986000 ekin = 7.6182826564102 | erot = 14.2487453062978 | epot = -76.3236634266735 | etot = -54.4566354639655 +987000 ekin = 7.99866441027088 | erot = 13.7195510823837 | epot = -76.1748509560775 | etot = -54.4566354634229 +988000 ekin = 8.34006634570511 | erot = 13.1663738040327 | epot = -75.9630756121665 | etot = -54.4566354624287 +989000 ekin = 8.63350862209283 | erot = 12.6111857670953 | epot = -75.7013298503023 | etot = -54.4566354611142 +990000 ekin = 8.87494555512831 | erot = 12.0760163564726 | epot = -75.4075973712662 | etot = -54.4566354596653 +991000 ekin = 9.06461955888563 | erot = 11.5808385823036 | epot = -75.1020935994709 | etot = -54.4566354582817 +992000 ekin = 9.20608865946024 | erot = 11.1415830195349 | epot = -74.8043071361274 | etot = -54.4566354571323 +993000 ekin = 9.30517812932134 | erot = 10.7686313367174 | epot = -74.5304449223696 | etot = -54.4566354563309 +994000 ekin = 9.36905574689451 | erot = 10.4659766381002 | epot = -74.2916678409224 | etot = -54.4566354559277 +995000 ekin = 9.40554136791977 | erot = 10.2310751483189 | epot = -74.0932519721565 | etot = -54.4566354559178 +996000 ekin = 9.42266810589654 | erot = 10.0553042346563 | epot = -73.9346077968042 | etot = -54.4566354562514 +997000 ekin = 9.42843932290709 | erot = 9.92490942412143 | epot = -73.8099842038803 | etot = -54.4566354568518 +998000 ekin = 9.43069348818201 | erot = 9.82234985048033 | epot = -73.7096787962734 | etot = -54.4566354576111 +999000 ekin = 9.43700002899931 | erot = 9.72798019137154 | epot = -73.6216156787951 | etot = -54.4566354584243 +1000000 ekin = 9.45454475451511 | erot = 9.62197027181692 | epot = -73.5331504854816 | etot = -54.4566354591496 + 1000000 352.42265 -75.546285 2.0131342 -64.078606 -0.0098335381 39304000 +Loop time of 10.2487 on 4 procs for 1000000 steps with 10 atoms + +Performance: 143.822 ns/day, 0.167 hours/ns, 97573.589 timesteps/s, 975.736 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.464 | 4.1822 | 5.9402 | 50.2 | 40.81 +Bond | 0.13841 | 0.18486 | 0.23656 | 8.9 | 1.80 +Neigh | 0.006895 | 0.006952 | 0.007001 | 0.1 | 0.07 +Comm | 2.2239 | 4.2461 | 5.1692 | 57.6 | 41.43 +Output | 0.059508 | 0.061929 | 0.066381 | 1.1 | 0.60 +Modify | 0.37634 | 0.4606 | 0.52884 | 10.0 | 4.49 +Other | | 1.106 | | | 10.79 + +Nlocal: 2.5 ave 4 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 9 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 19 max 5 min +Histogram: 2 1 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring new file mode 100644 index 0000000000..33f6115ae5 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/data.dsring @@ -0,0 +1,622 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +148 atoms +4 atom types +148 bonds +1 bond types +148 ellipsoids + +0 851 xlo xhi +0 851 ylo yhi +0 851 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 208.31885120063512 209.07830059400624 213.0216021921939 1 1 1.0016462505133576 0 0 0 +2 4 208.94483576838627 206.4448010919165 216.6882923344523 1 1 1.0016462505133576 0 0 0 +3 3 211.56385346871699 204.30406864289688 220.11920728875927 1 1 1.0016462505133576 0 0 0 +4 2 214.31495335572012 204.35063728809808 223.61677544780568 1 1 1.0016462505133576 0 0 0 +5 1 217.30951997235965 206.16090626093134 225.4674912137906 1 1 1.0016462505133576 0 0 0 +6 2 219.30502197188136 209.00909667501074 227.49674701236893 1 1 1.0016462505133576 0 0 0 +7 3 219.83292281044646 212.19753274141107 230.53026977239148 1 1 1.0016462505133576 0 0 0 +8 2 218.93091557749156 214.31473141418766 234.6931272540053 1 1 1.0016462505133576 0 0 0 +9 4 220.32518751145957 214.85183803522298 239.6469648355356 1 1 1.0016462505133576 0 0 0 +10 2 219.79275827382872 213.3404053532149 243.70006386710043 1 1 1.0016462505133576 0 0 0 +11 3 220.70928151349608 210.21381004200654 247.14815553587854 1 1 1.0016462505133576 0 0 0 +12 2 223.67193733154724 208.04535577836813 249.67978988879284 1 1 1.0016462505133576 0 0 0 +13 2 227.31016552169513 206.16686658451448 251.61597827076264 1 1 1.0016462505133576 0 0 0 +14 1 231.80592101718645 204.9336536048614 251.53105173903185 1 1 1.0016462505133576 0 0 0 +15 2 236.2250804923752 205.47987477011685 250.98539881261863 1 1 1.0016462505133576 0 0 0 +16 3 240.0068773257833 207.77004331975903 249.53594241966383 1 1 1.0016462505133576 0 0 0 +17 1 242.98566065658693 210.5462682234126 249.63496548893542 1 1 1.0016462505133576 0 0 0 +18 4 245.42888445426894 214.27953740691964 250.53493716205472 1 1 1.0016462505133576 0 0 0 +19 2 248.78751685377597 216.90541434653767 253.53160552044426 1 1 1.0016462505133576 0 0 0 +20 4 251.39963359406735 218.16175894319667 257.62870661099066 1 1 1.0016462505133576 0 0 0 +21 2 255.5677235249031 217.61926364274564 260.07819570237643 1 1 1.0016462505133576 0 0 0 +22 3 259.63024332567574 215.18262726567113 260.69715353283686 1 1 1.0016462505133576 0 0 0 +23 1 263.1457867599882 212.6433935962059 258.9487935453862 1 1 1.0016462505133576 0 0 0 +24 1 266.3827446371434 210.87213953618837 256.26055100860737 1 1 1.0016462505133576 0 0 0 +25 2 267.97463902393866 210.20760693366043 251.4251108047254 1 1 1.0016462505133576 0 0 0 +26 3 270.07811694250654 210.90888555541903 247.7392596432837 1 1 1.0016462505133576 0 0 0 +27 1 271.09287437447114 213.11656552311496 244.5712139335691 1 1 1.0016462505133576 0 0 0 +28 4 272.8644901379567 216.09853596389848 242.34668607897146 1 1 1.0016462505133576 0 0 0 +29 3 277.14925724680575 218.15361661850437 241.02448320337692 1 1 1.0016462505133576 0 0 0 +30 2 281.6281862385014 219.54423347807102 240.83577460409623 1 1 1.0016462505133576 0 0 0 +31 4 285.53553117381364 218.07611082158127 239.4456849189117 1 1 1.0016462505133576 0 0 0 +32 2 288.8938226529956 215.3666526766779 237.57548982559325 1 1 1.0016462505133576 0 0 0 +33 1 291.12514756370877 212.98912935663924 233.8324040870632 1 1 1.0016462505133576 0 0 0 +34 4 291.3890795510732 210.45844522291486 230.3986316964525 1 1 1.0016462505133576 0 0 0 +35 2 290.3105820760069 208.74036664050792 226.7042745336879 1 1 1.0016462505133576 0 0 0 +36 4 289.18201447621146 208.91363527052587 222.89820557251684 1 1 1.0016462505133576 0 0 0 +37 2 288.971153902218 209.4805264669763 218.28666756836168 1 1 1.0016462505133576 0 0 0 +38 4 288.3534988328343 212.6173536934077 215.1661607036478 1 1 1.0016462505133576 0 0 0 +39 3 290.5684723991064 215.9608847032356 212.4583306861778 1 1 1.0016462505133576 0 0 0 +40 1 292.68130870382674 219.40449003374115 209.55910765683777 1 1 1.0016462505133576 0 0 0 +41 4 295.442338041982 219.36246849520484 206.48916887364152 1 1 1.0016462505133576 0 0 0 +42 2 296.36417522086 218.26244483114334 201.69379456148616 1 1 1.0016462505133576 0 0 0 +43 1 296.0323698080443 215.8225532800091 197.3280985778793 1 1 1.0016462505133576 0 0 0 +44 4 294.6530843322007 212.83142447716733 193.82965995050543 1 1 1.0016462505133576 0 0 0 +45 4 293.09410894134015 209.80599344824577 192.16605946359905 1 1 1.0016462505133576 0 0 0 +46 2 288.83490978178446 208.30134671602775 191.4877951864582 1 1 1.0016462505133576 0 0 0 +47 3 284.41597526830526 208.24835045301987 190.80522332231112 1 1 1.0016462505133576 0 0 0 +48 3 280.435589003895 210.25289346065463 190.2013738364397 1 1 1.0016462505133576 0 0 0 +49 1 276.458218418495 212.91127251248324 189.31964814095224 1 1 1.0016462505133576 0 0 0 +50 4 274.110573437327 215.08405186209467 186.3098121169227 1 1 1.0016462505133576 0 0 0 +51 2 272.2617942946457 216.3726311673256 182.27450679276578 1 1 1.0016462505133576 0 0 0 +52 2 269.83153994135154 216.05780869626503 177.8206876525648 1 1 1.0016462505133576 0 0 0 +53 3 267.4176400816519 213.93217536542784 174.3937134479138 1 1 1.0016462505133576 0 0 0 +54 2 263.3829580061682 212.17957495128988 172.47054426846077 1 1 1.0016462505133576 0 0 0 +55 2 259.23622219283226 208.62789572578382 172.79202606983338 1 1 1.0016462505133576 0 0 0 +56 1 254.9232399751811 207.98723446147798 174.1700423374239 1 1 1.0016462505133576 0 0 0 +57 1 251.01429470107985 207.4727826811597 176.6191860923174 1 1 1.0016462505133576 0 0 0 +58 4 247.503087519173 208.84937318781766 178.95270962305977 1 1 1.0016462505133576 0 0 0 +59 3 244.61228396290568 211.4487115261513 181.15392286257216 1 1 1.0016462505133576 0 0 0 +60 2 242.5582847227905 215.2537157253442 181.8226233142989 1 1 1.0016462505133576 0 0 0 +61 3 239.6649079158646 218.62799057023 180.73365427978584 1 1 1.0016462505133576 0 0 0 +62 2 235.1055006856569 219.4991097490642 179.19993338536528 1 1 1.0016462505133576 0 0 0 +63 2 230.06536838356837 218.20707751777684 178.12542542954407 1 1 1.0016462505133576 0 0 0 +64 1 226.19712505087438 216.01242228173862 178.66827050301285 1 1 1.0016462505133576 0 0 0 +65 4 223.80183977746594 212.48637324492603 181.4677574683601 1 1 1.0016462505133576 0 0 0 +66 2 223.35826983209282 209.42164303546804 184.31154729173656 1 1 1.0016462505133576 0 0 0 +67 4 223.115707961134 207.64116343000455 187.8227276328026 1 1 1.0016462505133576 0 0 0 +68 3 223.1828783897832 207.2041863918756 192.56176469772987 1 1 1.0016462505133576 0 0 0 +69 4 222.9562562898953 209.33623615586666 196.6941257026712 1 1 1.0016462505133576 0 0 0 +70 2 221.66690235711982 212.16853654386955 200.42093434949206 1 1 1.0016462505133576 0 0 0 +71 3 218.49749796817483 214.58613674743094 202.99887088045244 1 1 1.0016462505133576 0 0 0 +72 2 214.79843871210093 215.83998598169165 204.93838976343113 1 1 1.0016462505133576 0 0 0 +73 3 211.43258956470967 215.7076069451841 207.4075522992357 1 1 1.0016462505133576 0 0 0 +74 2 208.89304193837674 212.96791745700727 209.88970503949264 1 1 1.0016462505133576 0 0 0 +75 3 218.04384080398626 208.8517661220443 212.25851740130685 2 1 1.0016462505133576 0 0 0 +76 2 216.5892197279808 206.99598258539012 208.2068688237662 2 1 1.0016462505133576 0 0 0 +77 3 213.50296493867867 205.91838818342708 204.7824350973285 2 1 1.0016462505133576 0 0 0 +78 2 212.40344730057544 207.07794779056923 200.15488529641686 2 1 1.0016462505133576 0 0 0 +79 3 212.49899284410188 209.585331832834 196.59639195093382 2 1 1.0016462505133576 0 0 0 +80 1 213.8718296204717 212.43788517712443 194.07978733684686 2 1 1.0016462505133576 0 0 0 +81 2 217.77995345895644 215.8195741549278 192.62165385854775 2 1 1.0016462505133576 0 0 0 +82 1 221.28004012766087 217.1654248225849 190.47251220533374 2 1 1.0016462505133576 0 0 0 +83 3 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9.999999997766462 0.13019081328575915 -0.1370605858009623 0.9781659097238085 -0.08634929652338917 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring new file mode 100644 index 0000000000..636af13352 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/in.dsring @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 100000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 new file mode 100644 index 0000000000..bfc6e85a5a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 @@ -0,0 +1,211 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (0 0 0) to (851 851 851) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 148 atoms + reading velocities ... + 148 velocities + scanning bonds ... + 1 = max bonds/atom + 148 ellipsoids + orthogonal box = (0 0 0) to (851 851 851) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 148 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 148 settings made for mass +148 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 36 36 36 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 +Per MPI rank memory allocation (min/avg/max) = 7.806 | 7.806 | 7.806 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 278.46107 -1367.7166 42.531022 -1203.1698 -0.0059756093 6.1629505e+08 +1000 ekin = 122.370905858635 | erot = 126.447129514011 | epot = -1326.58529267981 | etot = -1077.76725730717 +2000 ekin = 122.691275133791 | erot = 127.497291822809 | epot = -1327.95582427469 | etot = -1077.76725731809 +3000 ekin = 122.920677842253 | erot = 128.459039892254 | epot = -1329.14697506148 | etot = -1077.76725732698 +4000 ekin = 123.015104309575 | erot = 129.250631266888 | epot = -1330.03299290867 | etot = -1077.76725733221 +5000 ekin = 122.9570060981 | erot = 129.822304188926 | epot = -1330.54656761964 | etot = -1077.76725733262 +6000 ekin = 122.758396503728 | erot = 130.158463496347 | epot = -1330.68411732949 | etot = -1077.76725732941 +7000 ekin = 122.444997038107 | erot = 130.2721351435 | epot = -1330.48438950495 | etot = -1077.76725732334 +8000 ekin = 122.055455926322 | erot = 130.202756105441 | epot = -1330.02546934809 | etot = -1077.76725731633 +9000 ekin = 121.639778047767 | erot = 130.001921534636 | epot = -1329.40895689073 | etot = -1077.76725730833 +10000 ekin = 121.255561480542 | erot = 129.724613334693 | epot = -1328.74743211587 | etot = -1077.76725730064 +11000 ekin = 120.959150047792 | erot = 129.417382591736 | epot = -1328.14378993383 | etot = -1077.7672572943 +12000 ekin = 120.804873255896 | erot = 129.110119861451 | epot = -1327.68225040707 | etot = -1077.76725728973 +13000 ekin = 120.84692312026 | erot = 128.811452781899 | epot = -1327.42563318933 | etot = -1077.76725728717 +14000 ekin = 121.124227416954 | erot = 128.510318857508 | epot = -1327.40180356072 | etot = -1077.76725728626 +15000 ekin = 121.666723735015 | erot = 128.179805529182 | epot = -1327.61378655278 | etot = -1077.76725728858 +16000 ekin = 122.48420413773 | erot = 127.7714101238 | epot = -1328.02287155596 | etot = -1077.76725729443 +17000 ekin = 123.554901437623 | erot = 127.223257664149 | epot = -1328.54541640317 | etot = -1077.7672573014 +18000 ekin = 124.838358543238 | erot = 126.479155255363 | epot = -1329.0847711071 | etot = -1077.7672573085 +19000 ekin = 126.271030938727 | erot = 125.497490625599 | epot = -1329.5357788797 | etot = -1077.76725731537 +20000 ekin = 127.785246119996 | erot = 124.269691231027 | epot = -1329.82219466647 | etot = -1077.76725731544 +21000 ekin = 129.341920134184 | erot = 122.835059904168 | epot = -1329.94423735083 | etot = -1077.76725731248 +22000 ekin = 130.919691006211 | erot = 121.262876727301 | epot = -1329.94982504099 | etot = -1077.76725730747 +23000 ekin = 132.5067055481 | erot = 119.63798200526 | epot = -1329.91194485558 | etot = -1077.76725730222 +24000 ekin = 134.092490326559 | erot = 118.03901918442 | epot = -1329.8987668112 | etot = -1077.76725730022 +25000 ekin = 135.660464836621 | erot = 116.515685186215 | epot = -1329.94340732287 | etot = -1077.76725730004 +26000 ekin = 137.186778726604 | erot = 115.085213344397 | epot = -1330.03924937555 | etot = -1077.76725730455 +27000 ekin = 138.631216641226 | erot = 113.733576310579 | epot = -1330.13205025948 | etot = -1077.76725730768 +28000 ekin = 139.956351860934 | erot = 112.450817889846 | epot = -1330.17442705975 | etot = -1077.76725730897 +29000 ekin = 141.132095730945 | erot = 111.248013058276 | epot = -1330.14736609674 | etot = -1077.76725730752 +30000 ekin = 142.135255524947 | erot = 110.165318126416 | epot = -1330.06783095566 | etot = -1077.7672573043 +31000 ekin = 142.945319498095 | erot = 109.26906345586 | epot = -1329.98164025322 | etot = -1077.76725729927 +32000 ekin = 143.550508334477 | erot = 108.646435343349 | epot = -1329.96420097205 | etot = -1077.76725729422 +33000 ekin = 143.94192379333 | erot = 108.385261854402 | epot = -1330.09444293819 | etot = -1077.76725729046 +34000 ekin = 144.112039801496 | erot = 108.556164698166 | epot = -1330.43546178798 | etot = -1077.76725728832 +35000 ekin = 144.054908300964 | erot = 109.203418763406 | epot = -1331.02558435228 | etot = -1077.76725728791 +36000 ekin = 143.757709793102 | erot = 110.342536293123 | epot = -1331.86750337561 | etot = -1077.76725728938 +37000 ekin = 143.224204313506 | erot = 111.95088434885 | epot = -1332.942345956 | etot = -1077.76725729365 +38000 ekin = 142.457513980673 | erot = 113.968727530034 | epot = -1334.19349881072 | etot = -1077.76725730001 +39000 ekin = 141.463565854942 | erot = 116.29723735485 | epot = -1335.52806051882 | etot = -1077.76725730903 +40000 ekin = 140.250124908962 | erot = 118.793122406283 | epot = -1336.81050463699 | etot = -1077.76725732174 +41000 ekin = 138.820773211814 | erot = 121.268568926308 | epot = -1337.85659947459 | etot = -1077.76725733647 +42000 ekin = 137.182796339923 | erot = 123.506485031842 | epot = -1338.45653872253 | etot = -1077.76725735076 +43000 ekin = 135.367500581476 | erot = 125.29033107441 | epot = -1338.42508901096 | etot = -1077.76725735508 +44000 ekin = 133.337269375167 | erot = 126.415468495777 | epot = -1337.51999529678 | etot = -1077.76725742584 +45000 ekin = 131.439049413892 | erot = 126.724836949372 | epot = -1335.93114371325 | etot = -1077.76725734999 +46000 ekin = 129.845441134595 | erot = 126.391857491267 | epot = -1334.00455608503 | etot = -1077.76725745917 +47000 ekin = 128.256459545521 | erot = 125.565939986762 | epot = -1331.58965689646 | etot = -1077.76725736418 +48000 ekin = 127.882214731217 | erot = 124.234254983921 | epot = -1329.88372728254 | etot = -1077.76725756741 +49000 ekin = 127.351717354214 | erot = 122.498251564086 | epot = -1327.61722629563 | etot = -1077.76725737733 +50000 ekin = 127.042187382637 | erot = 120.712825414822 | epot = -1325.52227015942 | etot = -1077.76725736196 +51000 ekin = 126.939090812203 | erot = 119.088171838498 | epot = -1323.7945200008 | etot = -1077.7672573501 +52000 ekin = 127.052758247807 | erot = 117.797033031223 | epot = -1322.61704861958 | etot = -1077.76725734055 +53000 ekin = 127.367330865571 | erot = 116.951027484839 | epot = -1322.08561579165 | etot = -1077.76725744124 +54000 ekin = 127.699598694243 | erot = 116.588954946935 | epot = -1322.05581098738 | etot = -1077.7672573462 +55000 ekin = 128.765472970124 | erot = 116.722527775949 | epot = -1323.25525818877 | etot = -1077.76725744269 +56000 ekin = 129.745971272492 | erot = 117.329047803033 | epot = -1324.84227644251 | etot = -1077.76725736699 +57000 ekin = 130.68679923891 | erot = 118.336149226794 | epot = -1326.79020584606 | etot = -1077.76725738035 +58000 ekin = 131.547485886187 | erot = 119.658488175854 | epot = -1328.97323145072 | etot = -1077.76725738868 +59000 ekin = 132.288746551762 | erot = 121.192124361468 | epot = -1331.2481283112 | etot = -1077.76725739797 +60000 ekin = 132.889658039575 | erot = 122.813399448196 | epot = -1333.47031489469 | etot = -1077.76725740691 +61000 ekin = 133.34147638721 | erot = 124.387402689362 | epot = -1335.49613649179 | etot = -1077.76725741522 +62000 ekin = 133.649114161524 | erot = 125.778714754977 | epot = -1337.19508633847 | etot = -1077.76725742197 +63000 ekin = 133.82819881192 | erot = 126.867080850077 | epot = -1338.46253708695 | etot = -1077.76725742496 +64000 ekin = 133.906684651824 | erot = 127.563040672905 | epot = -1339.23698275248 | etot = -1077.76725742775 +65000 ekin = 133.909388287634 | erot = 127.810288982225 | epot = -1339.48693469479 | etot = -1077.76725742493 +66000 ekin = 133.86081006735 | erot = 127.603400400037 | epot = -1339.23146788818 | etot = -1077.76725742079 +67000 ekin = 133.775485591323 | erot = 126.989915348575 | epot = -1338.53265835276 | etot = -1077.76725741286 +68000 ekin = 133.656407434476 | erot = 126.056031307506 | epot = -1337.47969615099 | etot = -1077.76725740901 +69000 ekin = 133.498245523806 | erot = 124.901121868324 | epot = -1336.16662479387 | etot = -1077.76725740175 +70000 ekin = 133.29399842671 | erot = 123.635623442427 | epot = -1334.69687926337 | etot = -1077.76725739423 +71000 ekin = 133.029392386924 | erot = 122.365171367186 | epot = -1333.16182114485 | etot = -1077.76725739074 +72000 ekin = 132.685056689193 | erot = 121.171597639892 | epot = -1331.62391171537 | etot = -1077.76725738628 +73000 ekin = 132.251376493387 | erot = 120.116099015078 | epot = -1330.13473289197 | etot = -1077.76725738351 +74000 ekin = 131.726574812548 | erot = 119.247057316129 | epot = -1328.74088951045 | etot = -1077.76725738177 +75000 ekin = 131.110698166934 | erot = 118.598252474103 | epot = -1327.47620801944 | etot = -1077.7672573784 +76000 ekin = 130.422389067205 | erot = 118.195180955537 | epot = -1326.38482739773 | etot = -1077.76725737499 +77000 ekin = 129.697453900293 | erot = 118.05495085627 | epot = -1325.51966212761 | etot = -1077.76725737104 +78000 ekin = 128.983808987508 | erot = 118.189138027539 | epot = -1324.94020438318 | etot = -1077.76725736813 +79000 ekin = 128.33503884882 | erot = 118.595476281743 | epot = -1324.69777249594 | etot = -1077.76725736537 +80000 ekin = 127.800117751073 | erot = 119.26689064397 | epot = -1324.83426576002 | etot = -1077.76725736498 +81000 ekin = 127.407996010304 | erot = 120.178391162382 | epot = -1325.35364454144 | etot = -1077.76725736875 +82000 ekin = 127.161473447285 | erot = 121.280514709077 | epot = -1326.20924553086 | etot = -1077.76725737449 +83000 ekin = 127.04595184901 | erot = 122.504106964497 | epot = -1327.31731619533 | etot = -1077.76725738182 +84000 ekin = 127.034443068044 | erot = 123.770035256801 | epot = -1328.57173571383 | etot = -1077.76725738899 +85000 ekin = 127.100009803031 | erot = 125.002871400657 | epot = -1329.87013859938 | etot = -1077.7672573957 +86000 ekin = 127.209916231691 | erot = 126.126063406782 | epot = -1331.10323704296 | etot = -1077.76725740449 +87000 ekin = 127.33974310822 | erot = 127.079810479666 | epot = -1332.186810994 | etot = -1077.76725740611 +88000 ekin = 127.492851572889 | erot = 127.842496747421 | epot = -1333.1026057236 | etot = -1077.76725740329 +89000 ekin = 127.697668813164 | erot = 128.428193060101 | epot = -1333.89311927022 | etot = -1077.76725739695 +90000 ekin = 128.002367682838 | erot = 128.890624121692 | epot = -1334.66024919208 | etot = -1077.76725738755 +91000 ekin = 128.464258986688 | erot = 129.314890049746 | epot = -1335.54640641371 | etot = -1077.76725737728 +92000 ekin = 129.138404881412 | erot = 129.795965407416 | epot = -1336.70162765837 | etot = -1077.76725736954 +93000 ekin = 130.05988004796 | erot = 130.410441748419 | epot = -1338.23757916353 | etot = -1077.76725736715 +94000 ekin = 131.22652253725 | erot = 131.190635069448 | epot = -1340.18441497914 | etot = -1077.76725737244 +95000 ekin = 132.586213223046 | erot = 132.107679404097 | epot = -1342.46115001118 | etot = -1077.76725738403 +96000 ekin = 134.044080427152 | erot = 133.075735506149 | epot = -1344.8870733339 | etot = -1077.7672574006 +97000 ekin = 135.476028603552 | erot = 133.967715320791 | epot = -1347.21100134248 | etot = -1077.76725741814 +98000 ekin = 136.748227204441 | erot = 134.641388466874 | epot = -1349.15687309791 | etot = -1077.76725742659 +99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 +100000 ekin = 138.392477025647 | erot = 134.944608034508 | epot = -1351.10434250636 | etot = -1077.76725744621 + 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 +Loop time of 54.6153 on 1 procs for 100000 steps with 148 atoms + +Performance: 2.699 ns/day, 8.893 hours/ns, 1830.989 timesteps/s, 270.986 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 52.073 | 52.073 | 52.073 | 0.0 | 95.35 +Bond | 0.74079 | 0.74079 | 0.74079 | 0.0 | 1.36 +Neigh | 0.010107 | 0.010107 | 0.010107 | 0.0 | 0.02 +Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.07 +Output | 0.097636 | 0.097636 | 0.097636 | 0.0 | 0.18 +Modify | 1.5841 | 1.5841 | 1.5841 | 0.0 | 2.90 +Other | | 0.06901 | | | 0.13 + +Nlocal: 148 ave 148 max 148 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4199 ave 4199 max 4199 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4199 +Ave neighs/atom = 28.371622 +Ave special neighs/atom = 6 +Neighbor list builds = 100 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:54 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 new file mode 100644 index 0000000000..fa68fac2c2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 @@ -0,0 +1,211 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (0 0 0) to (851 851 851) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 148 atoms + reading velocities ... + 148 velocities + scanning bonds ... + 1 = max bonds/atom + 148 ellipsoids + orthogonal box = (0 0 0) to (851 851 851) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 148 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.011 seconds +Setting atom values ... + 148 settings made for mass +148 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 36 36 36 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 +Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.668 | 7.742 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 278.46107 -1367.7166 42.531022 -1203.1698 -0.0059756093 6.1629505e+08 +1000 ekin = 122.370905858635 | erot = 126.447129514011 | epot = -1326.58529267981 | etot = -1077.76725730716 +2000 ekin = 122.691275133791 | erot = 127.497291822808 | epot = -1327.95582427469 | etot = -1077.76725731809 +3000 ekin = 122.920677842253 | erot = 128.459039892254 | epot = -1329.14697506148 | etot = -1077.76725732698 +4000 ekin = 123.015104309575 | erot = 129.250631266888 | epot = -1330.03299290867 | etot = -1077.7672573322 +5000 ekin = 122.957006098101 | erot = 129.822304188925 | epot = -1330.54656761964 | etot = -1077.76725733262 +6000 ekin = 122.758396503728 | erot = 130.158463496346 | epot = -1330.68411732949 | etot = -1077.76725732941 +7000 ekin = 122.444997038108 | erot = 130.272135143499 | epot = -1330.48438950495 | etot = -1077.76725732334 +8000 ekin = 122.055455926323 | erot = 130.202756105441 | epot = -1330.02546934809 | etot = -1077.76725731633 +9000 ekin = 121.639778047767 | erot = 130.001921534637 | epot = -1329.40895689073 | etot = -1077.76725730833 +10000 ekin = 121.255561480543 | erot = 129.724613334694 | epot = -1328.74743211587 | etot = -1077.76725730063 +11000 ekin = 120.959150047793 | erot = 129.417382591737 | epot = -1328.14378993382 | etot = -1077.76725729429 +12000 ekin = 120.804873255897 | erot = 129.110119861453 | epot = -1327.68225040707 | etot = -1077.76725728972 +13000 ekin = 120.846923120261 | erot = 128.8114527819 | epot = -1327.42563318933 | etot = -1077.76725728717 +14000 ekin = 121.124227416955 | erot = 128.51031885751 | epot = -1327.40180356072 | etot = -1077.76725728625 +15000 ekin = 121.666723735015 | erot = 128.179805529184 | epot = -1327.61378655278 | etot = -1077.76725728858 +16000 ekin = 122.48420413773 | erot = 127.771410123803 | epot = -1328.02287155596 | etot = -1077.76725729443 +17000 ekin = 123.554901437623 | erot = 127.223257664152 | epot = -1328.54541640317 | etot = -1077.76725730139 +18000 ekin = 124.838358543238 | erot = 126.479155255366 | epot = -1329.0847711071 | etot = -1077.7672573085 +19000 ekin = 126.271030938727 | erot = 125.497490625601 | epot = -1329.53577887969 | etot = -1077.76725731536 +20000 ekin = 127.785246119996 | erot = 124.269691231029 | epot = -1329.82219466646 | etot = -1077.76725731543 +21000 ekin = 129.341920134184 | erot = 122.835059904169 | epot = -1329.94423735083 | etot = -1077.76725731247 +22000 ekin = 130.91969100621 | erot = 121.2628767273 | epot = -1329.94982504098 | etot = -1077.76725730747 +23000 ekin = 132.506705548099 | erot = 119.637982005259 | epot = -1329.91194485557 | etot = -1077.76725730222 +24000 ekin = 134.092490326558 | erot = 118.039019184419 | epot = -1329.89876681119 | etot = -1077.76725730022 +25000 ekin = 135.660464836621 | erot = 116.515685186213 | epot = -1329.94340732286 | etot = -1077.76725730003 +26000 ekin = 137.186778726603 | erot = 115.085213344396 | epot = -1330.03924937554 | etot = -1077.76725730454 +27000 ekin = 138.631216641226 | erot = 113.733576310578 | epot = -1330.13205025948 | etot = -1077.76725730767 +28000 ekin = 139.956351860934 | erot = 112.450817889845 | epot = -1330.17442705975 | etot = -1077.76725730897 +29000 ekin = 141.132095730946 | erot = 111.248013058276 | epot = -1330.14736609673 | etot = -1077.76725730751 +30000 ekin = 142.135255524949 | erot = 110.165318126416 | epot = -1330.06783095566 | etot = -1077.76725730429 +31000 ekin = 142.945319498097 | erot = 109.269063455861 | epot = -1329.98164025322 | etot = -1077.76725729926 +32000 ekin = 143.550508334479 | erot = 108.64643534335 | epot = -1329.96420097205 | etot = -1077.76725729422 +33000 ekin = 143.941923793332 | erot = 108.385261854403 | epot = -1330.09444293819 | etot = -1077.76725729046 +34000 ekin = 144.112039801499 | erot = 108.556164698166 | epot = -1330.43546178798 | etot = -1077.76725728831 +35000 ekin = 144.054908300967 | erot = 109.203418763407 | epot = -1331.02558435228 | etot = -1077.76725728791 +36000 ekin = 143.757709793105 | erot = 110.342536293123 | epot = -1331.8675033756 | etot = -1077.76725728938 +37000 ekin = 143.224204313509 | erot = 111.950884348849 | epot = -1332.942345956 | etot = -1077.76725729364 +38000 ekin = 142.457513980675 | erot = 113.968727530033 | epot = -1334.19349881072 | etot = -1077.76725730001 +39000 ekin = 141.463565854944 | erot = 116.297237354849 | epot = -1335.52806051882 | etot = -1077.76725730903 +40000 ekin = 140.250124908963 | erot = 118.793122406281 | epot = -1336.81050463698 | etot = -1077.76725732174 +41000 ekin = 138.820773211815 | erot = 121.268568926305 | epot = -1337.85659947459 | etot = -1077.76725733647 +42000 ekin = 137.182796339923 | erot = 123.506485031839 | epot = -1338.45653872252 | etot = -1077.76725735076 +43000 ekin = 135.367500581475 | erot = 125.290331074407 | epot = -1338.42508901096 | etot = -1077.76725735507 +44000 ekin = 133.337269375166 | erot = 126.415468495773 | epot = -1337.51999529677 | etot = -1077.76725742583 +45000 ekin = 131.43904941389 | erot = 126.724836949369 | epot = -1335.93114371325 | etot = -1077.76725734999 +46000 ekin = 129.845441134593 | erot = 126.391857491264 | epot = -1334.00455608502 | etot = -1077.76725745916 +47000 ekin = 128.256459545521 | erot = 125.565939986761 | epot = -1331.58965689646 | etot = -1077.76725736417 +48000 ekin = 127.882214731216 | erot = 124.23425498392 | epot = -1329.88372728254 | etot = -1077.7672575674 +49000 ekin = 127.351717354214 | erot = 122.498251564087 | epot = -1327.61722629563 | etot = -1077.76725737733 +50000 ekin = 127.042187382636 | erot = 120.712825414824 | epot = -1325.52227015942 | etot = -1077.76725736196 +51000 ekin = 126.939090812203 | erot = 119.088171838501 | epot = -1323.7945200008 | etot = -1077.76725735009 +52000 ekin = 127.052758247806 | erot = 117.797033031227 | epot = -1322.61704861958 | etot = -1077.76725734055 +53000 ekin = 127.36733086557 | erot = 116.951027484844 | epot = -1322.08561579166 | etot = -1077.76725744124 +54000 ekin = 127.699598694242 | erot = 116.588954946942 | epot = -1322.05581098738 | etot = -1077.7672573462 +55000 ekin = 128.765472970119 | erot = 116.722527775956 | epot = -1323.25525818877 | etot = -1077.76725744269 +56000 ekin = 129.745971272485 | erot = 117.329047803041 | epot = -1324.84227644252 | etot = -1077.76725736699 +57000 ekin = 130.686799238902 | erot = 118.336149226803 | epot = -1326.79020584605 | etot = -1077.76725738035 +58000 ekin = 131.547485886178 | erot = 119.658488175863 | epot = -1328.97323145072 | etot = -1077.76725738868 +59000 ekin = 132.288746551752 | erot = 121.192124361476 | epot = -1331.24812831119 | etot = -1077.76725739797 +60000 ekin = 132.889658039566 | erot = 122.813399448204 | epot = -1333.47031489469 | etot = -1077.76725740692 +61000 ekin = 133.341476387201 | erot = 124.387402689369 | epot = -1335.49613649179 | etot = -1077.76725741522 +62000 ekin = 133.649114161516 | erot = 125.778714754983 | epot = -1337.19508633847 | etot = -1077.76725742197 +63000 ekin = 133.828198811913 | erot = 126.867080850083 | epot = -1338.46253708696 | etot = -1077.76725742496 +64000 ekin = 133.906684651817 | erot = 127.56304067291 | epot = -1339.23698275248 | etot = -1077.76725742776 +65000 ekin = 133.909388287628 | erot = 127.81028898223 | epot = -1339.48693469479 | etot = -1077.76725742493 +66000 ekin = 133.860810067346 | erot = 127.603400400042 | epot = -1339.23146788819 | etot = -1077.7672574208 +67000 ekin = 133.775485591319 | erot = 126.98991534858 | epot = -1338.53265835276 | etot = -1077.76725741286 +68000 ekin = 133.656407434473 | erot = 126.056031307511 | epot = -1337.479696151 | etot = -1077.76725740901 +69000 ekin = 133.498245523803 | erot = 124.901121868328 | epot = -1336.16662479388 | etot = -1077.76725740175 +70000 ekin = 133.293998426708 | erot = 123.635623442431 | epot = -1334.69687926337 | etot = -1077.76725739423 +71000 ekin = 133.029392386922 | erot = 122.36517136719 | epot = -1333.16182114486 | etot = -1077.76725739074 +72000 ekin = 132.685056689192 | erot = 121.171597639896 | epot = -1331.62391171537 | etot = -1077.76725738628 +73000 ekin = 132.251376493386 | erot = 120.116099015081 | epot = -1330.13473289197 | etot = -1077.76725738351 +74000 ekin = 131.726574812547 | erot = 119.247057316132 | epot = -1328.74088951045 | etot = -1077.76725738177 +75000 ekin = 131.110698166933 | erot = 118.598252474106 | epot = -1327.47620801944 | etot = -1077.7672573784 +76000 ekin = 130.422389067204 | erot = 118.195180955539 | epot = -1326.38482739773 | etot = -1077.76725737499 +77000 ekin = 129.697453900292 | erot = 118.054950856271 | epot = -1325.51966212761 | etot = -1077.76725737104 +78000 ekin = 128.983808987507 | erot = 118.18913802754 | epot = -1324.94020438318 | etot = -1077.76725736813 +79000 ekin = 128.33503884882 | erot = 118.595476281743 | epot = -1324.69777249594 | etot = -1077.76725736537 +80000 ekin = 127.800117751073 | erot = 119.266890643969 | epot = -1324.83426576002 | etot = -1077.76725736498 +81000 ekin = 127.407996010304 | erot = 120.178391162381 | epot = -1325.35364454144 | etot = -1077.76725736875 +82000 ekin = 127.161473447286 | erot = 121.280514709075 | epot = -1326.20924553085 | etot = -1077.76725737449 +83000 ekin = 127.045951849011 | erot = 122.504106964495 | epot = -1327.31731619533 | etot = -1077.76725738182 +84000 ekin = 127.034443068046 | erot = 123.770035256799 | epot = -1328.57173571383 | etot = -1077.76725738899 +85000 ekin = 127.100009803033 | erot = 125.002871400656 | epot = -1329.87013859939 | etot = -1077.7672573957 +86000 ekin = 127.209916231694 | erot = 126.12606340678 | epot = -1331.10323704296 | etot = -1077.76725740449 +87000 ekin = 127.339743108223 | erot = 127.079810479664 | epot = -1332.186810994 | etot = -1077.76725740611 +88000 ekin = 127.492851572892 | erot = 127.842496747418 | epot = -1333.1026057236 | etot = -1077.76725740329 +89000 ekin = 127.697668813166 | erot = 128.428193060097 | epot = -1333.89311927021 | etot = -1077.76725739695 +90000 ekin = 128.00236768284 | erot = 128.890624121688 | epot = -1334.66024919208 | etot = -1077.76725738755 +91000 ekin = 128.464258986691 | erot = 129.314890049742 | epot = -1335.54640641371 | etot = -1077.76725737728 +92000 ekin = 129.138404881414 | erot = 129.795965407411 | epot = -1336.70162765836 | etot = -1077.76725736954 +93000 ekin = 130.059880047962 | erot = 130.410441748414 | epot = -1338.23757916353 | etot = -1077.76725736715 +94000 ekin = 131.226522537251 | erot = 131.190635069444 | epot = -1340.18441497913 | etot = -1077.76725737244 +95000 ekin = 132.586213223046 | erot = 132.107679404094 | epot = -1342.46115001117 | etot = -1077.76725738403 +96000 ekin = 134.044080427153 | erot = 133.075735506146 | epot = -1344.88707333389 | etot = -1077.76725740059 +97000 ekin = 135.476028603552 | erot = 133.967715320788 | epot = -1347.21100134248 | etot = -1077.76725741814 +98000 ekin = 136.748227204441 | erot = 134.641388466873 | epot = -1349.15687309791 | etot = -1077.76725742659 +99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 +100000 ekin = 138.392477025646 | erot = 134.94460803451 | epot = -1351.10434250636 | etot = -1077.76725744621 + 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 +Loop time of 20.8885 on 4 procs for 100000 steps with 148 atoms + +Performance: 7.056 ns/day, 3.401 hours/ns, 4787.333 timesteps/s, 708.525 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.553 | 15.593 | 18.744 | 74.9 | 74.65 +Bond | 0.22099 | 0.22585 | 0.22864 | 0.6 | 1.08 +Neigh | 0.004397 | 0.0044708 | 0.004533 | 0.1 | 0.02 +Comm | 1.2201 | 4.3856 | 8.4421 | 141.8 | 21.00 +Output | 0.035571 | 0.037478 | 0.038787 | 0.7 | 0.18 +Modify | 0.45808 | 0.46752 | 0.47581 | 1.0 | 2.24 +Other | | 0.1748 | | | 0.84 + +Nlocal: 37 ave 38 max 36 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 111 ave 112 max 110 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 1049.75 ave 1288 max 753 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 4199 +Ave neighs/atom = 28.371622 +Ave special neighs/atom = 6 +Neighbor list builds = 100 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:20 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 new file mode 100644 index 0000000000..4936c7e9bd --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/in.duplex1 @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..a01079b1ec --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463642 | etot = -49.9334369948331 +Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -79.708623 6.3865285 -66.715222 -0.044062421 39304000 +1000 ekin = 6.41530681673926 | erot = 17.3249659795569 | epot = -73.6737097924625 | etot = -49.9334369961663 +2000 ekin = 6.27960997228419 | erot = 17.8454841526973 | epot = -74.0585311228698 | etot = -49.9334369978883 +3000 ekin = 6.20339572000348 | erot = 18.3141946085155 | epot = -74.4510273282071 | etot = -49.9334369996881 +4000 ekin = 6.18541696870776 | erot = 18.7042662877837 | epot = -74.8231202577462 | etot = -49.9334370012548 +5000 ekin = 6.22079685461299 | erot = 18.9945001618931 | epot = -75.1487340188923 | etot = -49.9334370023862 +6000 ekin = 6.30238619195772 | erot = 19.1711640282348 | epot = -75.4069872232165 | etot = -49.933437003024 +7000 ekin = 6.42181744516985 | erot = 19.2282392613116 | epot = -75.5834937096768 | etot = -49.9334370031954 +8000 ekin = 6.5702083768984 | erot = 19.1666965396848 | epot = -75.670341919563 | etot = -49.9334370029798 +9000 ekin = 6.73869975295017 | erot = 18.9934225090914 | epot = -75.6655592644387 | etot = -49.9334370023971 +10000 ekin = 6.91896362918058 | erot = 18.720482841468 | epot = -75.5728834721419 | etot = -49.9334370014934 +11000 ekin = 7.10364142561688 | erot = 18.3641504994904 | epot = -75.4012289254607 | etot = -49.9334370003534 +12000 ekin = 7.28657388923056 | erot = 17.9433928027825 | epot = -75.1634036911466 | etot = -49.9334369991335 +13000 ekin = 7.46274124826267 | erot = 17.4778556704808 | epot = -74.8740339167287 | etot = -49.9334369979852 +14000 ekin = 7.62796631031633 | erot = 16.985794378233 | epot = -74.5471976856215 | etot = -49.9334369970722 +15000 ekin = 7.77853508999226 | erot = 16.4826987969597 | epot = -74.1946708831607 | etot = -49.9334369962087 +16000 ekin = 7.91091226447414 | erot = 15.9810202779915 | epot = -73.8253695379244 | etot = -49.9334369954588 +17000 ekin = 8.02167864528801 | erot = 15.4888629495771 | epot = -73.4439785905236 | etot = -49.9334369956585 +18000 ekin = 8.10771648329849 | erot = 15.0085330298885 | epot = -73.0496865092416 | etot = -49.9334369960546 +19000 ekin = 8.16663757201098 | erot = 14.5368419756962 | epot = -72.6369165441952 | etot = -49.933436996488 +20000 ekin = 8.19737361822045 | erot = 14.069473517068 | epot = -72.2002841320777 | etot = -49.9334369967892 +21000 ekin = 8.200840326377 | erot = 13.6028244433726 | epot = -71.7371017665554 | etot = -49.9334369968058 +22000 ekin = 8.18058151811635 | erot = 13.1355858369993 | epot = -71.2496043515412 | etot = -49.9334369964255 +23000 ekin = 8.14330066835266 | erot = 12.6698318997777 | epot = -70.7465695637165 | etot = -49.9334369955862 +24000 ekin = 8.09918346860519 | erot = 12.2114790537769 | epot = -70.2440995166709 | etot = -49.9334369942888 +25000 ekin = 8.06188796651942 | erot = 11.7700779899392 | epot = -69.7654029490659 | etot = -49.9334369926073 +26000 ekin = 8.04803038217859 | erot = 11.357977539424 | epot = -69.3394449122889 | etot = -49.9334369906863 +27000 ekin = 8.07613224077752 | erot = 10.9889629668064 | epot = -68.9985321963396 | etot = -49.9334369887557 +28000 ekin = 8.16468286004856 | erot = 10.6764628926903 | epot = -68.7745827398655 | etot = -49.9334369871266 +29000 ekin = 8.32943276357165 | erot = 10.4314466403616 | epot = -68.6943163900859 | etot = -49.9334369861526 +30000 ekin = 8.58019899558303 | erot = 10.260206659823 | epot = -68.7738426415863 | etot = -49.9334369861802 +31000 ekin = 8.91780959359565 | erot = 10.1623429442233 | epot = -69.0135895252605 | etot = -49.9334369874415 +32000 ekin = 9.33207993074479 | erot = 10.1294239012755 | epot = -69.3949408219811 | etot = -49.9334369899608 +33000 ekin = 9.80167373728905 | erot = 10.1460133617213 | epot = -69.8811240921766 | etot = -49.9334369931663 +34000 ekin = 10.296255703772 | erot = 10.1906808991803 | epot = -70.4203736002083 | etot = -49.933436997256 +35000 ekin = 10.7808236403015 | erot = 10.2363285925375 | epot = -70.950589233993 | etot = -49.9334370011539 +36000 ekin = 11.2209991001448 | erot = 10.2573020893315 | epot = -71.4117381937016 | etot = -49.9334370042253 +37000 ekin = 11.5878770725935 | erot = 10.233920295851 | epot = -71.7552343744929 | etot = -49.9334370060484 +38000 ekin = 11.8612836540756 | erot = 10.1555553859583 | epot = -71.9502760465432 | etot = -49.9334370065093 +39000 ekin = 12.0309099424617 | erot = 10.0214706213655 | epot = -71.985817569609 | etot = -49.9334370057818 +40000 ekin = 12.0955556066702 | erot = 9.83943808382945 | epot = -71.8684306947124 | etot = -49.9334370042128 +41000 ekin = 12.0612052446598 | erot = 9.62294084167585 | epot = -71.617583088525 | etot = -49.9334370021893 +42000 ekin = 11.9387239948167 | erot = 9.38805049860224 | epot = -71.2602114934562 | etot = -49.9334370000373 +43000 ekin = 11.7417170850644 | erot = 9.15084162780929 | epot = -70.8259957108611 | etot = -49.9334369979874 +44000 ekin = 11.4847881035009 | erot = 8.92568438359922 | epot = -70.3439094834557 | etot = -49.9334369963556 +45000 ekin = 11.1822274471315 | erot = 8.72337977254416 | epot = -69.8390442145234 | etot = -49.9334369948477 +46000 ekin = 10.8470862022847 | erot = 8.55290687697305 | epot = -69.3334300728894 | etot = -49.9334369936317 +47000 ekin = 10.4905994457614 | erot = 8.42173082249889 | epot = -68.8457672609551 | etot = -49.9334369926948 +48000 ekin = 10.1219833658041 | erot = 8.33574076580856 | epot = -68.3911611235985 | etot = -49.9334369919859 +49000 ekin = 9.74860996204229 | erot = 8.29978137994427 | epot = -67.9818283334164 | etot = -49.9334369914298 +50000 ekin = 9.37652878062106 | erot = 8.3181429829463 | epot = -67.6281087545116 | etot = -49.9334369909443 +51000 ekin = 9.01124628424547 | erot = 8.39494797706923 | epot = -67.3396312517619 | etot = -49.9334369904472 +52000 ekin = 8.65861585992268 | erot = 8.53436345461162 | epot = -67.1264163044102 | etot = -49.9334369898759 +53000 ekin = 8.32565221212492 | erot = 8.74055503681473 | epot = -66.9996442381288 | etot = -49.9334369891891 +54000 ekin = 8.02107164181931 | erot = 9.01735593163919 | epot = -66.9718645619368 | etot = -49.9334369884783 +55000 ekin = 7.75537320775564 | erot = 9.36712982138555 | epot = -67.0559400169756 | etot = -49.9334369878344 +56000 ekin = 7.54033857901023 | erot = 9.78947615586548 | epot = -67.263251722307 | etot = -49.9334369874313 +57000 ekin = 7.38797148977987 | erot = 10.2796726902731 | epot = -67.6010811675105 | etot = -49.9334369874576 +58000 ekin = 7.30907596761463 | erot = 10.8272746456741 | epot = -68.0697876013461 | etot = -49.9334369880574 +59000 ekin = 7.31183154532697 | erot = 11.4154638702662 | epot = -68.6607324048616 | etot = -49.9334369892684 +60000 ekin = 7.40073708729543 | erot = 12.0215350766978 | epot = -69.3557091550092 | etot = -49.933436991016 +61000 ekin = 7.57612697427838 | erot = 12.6184730514599 | epot = -70.1280370189361 | etot = -49.9334369931978 +62000 ekin = 7.83421085835969 | erot = 13.1768169062567 | epot = -70.9444647601164 | etot = -49.9334369955 +63000 ekin = 8.16736345530171 | erot = 13.6689818833254 | epot = -71.7697823361826 | etot = -49.9334369975555 +64000 ekin = 8.56437270810164 | erot = 14.0716865201635 | epot = -72.5694962279815 | etot = -49.9334369997164 +65000 ekin = 9.01149485546105 | erot = 14.3654371918515 | epot = -73.310369048807 | etot = -49.9334370014944 +66000 ekin = 9.49327902442042 | erot = 14.5383989864003 | epot = -73.9651150135785 | etot = -49.9334370027578 +67000 ekin = 9.99325449816094 | erot = 14.5878691516415 | epot = -74.5145606532497 | etot = -49.9334370034473 +68000 ekin = 10.4944771426633 | erot = 14.5206532270625 | epot = -74.9485673733188 | etot = -49.933437003593 +69000 ekin = 10.9798545698929 | erot = 14.3522752904606 | epot = -75.2655668636681 | etot = -49.9334370033147 +70000 ekin = 11.4322492583888 | erot = 14.1050236216679 | epot = -75.4707098828583 | etot = -49.9334370028015 +71000 ekin = 11.8344774050144 | erot = 13.8051158639603 | epot = -75.5730302711275 | etot = -49.9334370021529 +72000 ekin = 12.1694138303341 | erot = 13.4802146493531 | epot = -75.5830654819228 | etot = -49.9334370022356 +73000 ekin = 12.4176450109615 | erot = 13.1540122377618 | epot = -75.5050942510562 | etot = -49.9334370023328 +74000 ekin = 12.5615004066025 | erot = 12.844248053038 | epot = -75.3391854623092 | etot = -49.9334370026687 +75000 ekin = 12.5860719279485 | erot = 12.5626890441996 | epot = -75.0821979751944 | etot = -49.9334370030463 +76000 ekin = 12.4812201739639 | erot = 12.3157495780693 | epot = -74.7304067552152 | etot = -49.933437003182 +77000 ekin = 12.2439814422807 | erot = 12.1061362624702 | epot = -74.2835547075503 | etot = -49.9334370027995 +78000 ekin = 11.8805929734489 | erot = 11.9347890944435 | epot = -73.7488190696168 | etot = -49.9334370017243 +79000 ekin = 11.407513143564 | erot = 11.8023493789743 | epot = -73.1432995224891 | etot = -49.9334369999508 +80000 ekin = 10.8509854812392 | erot = 11.7096658028891 | epot = -72.4940882817776 | etot = -49.9334369976493 +81000 ekin = 10.2450327503611 | erot = 11.6573342346762 | epot = -71.8358039801528 | etot = -49.9334369951155 +82000 ekin = 9.62812700027476 | erot = 11.6446829926405 | epot = -71.2062469856182 | etot = -49.933436992703 +83000 ekin = 9.03903873930662 | erot = 11.6687532921685 | epot = -70.6412290222223 | etot = -49.9334369907472 +84000 ekin = 8.51249186343724 | erot = 11.7236867864198 | epot = -70.1696156393611 | etot = -49.9334369895041 +85000 ekin = 8.07528521987734 | erot = 11.8007513441408 | epot = -69.8094735531451 | etot = -49.933436989127 +86000 ekin = 7.74350481028741 | erot = 11.888905733036 | epot = -69.5658475329518 | etot = -49.9334369896284 +87000 ekin = 7.52120913163795 | erot = 11.9758324996818 | epot = -69.4304786226217 | etot = -49.9334369913019 +88000 ekin = 7.39850764773337 | erot = 12.0479648689118 | epot = -69.3799095098051 | etot = -49.93343699316 +89000 ekin = 7.35699193773618 | erot = 12.0941781544058 | epot = -69.3846070872457 | etot = -49.9334369951037 +90000 ekin = 7.37367999758399 | erot = 12.1080231759532 | epot = -69.4151401703038 | etot = -49.9334369967666 +91000 ekin = 7.42410695857772 | erot = 12.0887796846358 | epot = -69.4463236410925 | etot = -49.9334369978791 +92000 ekin = 7.48574151827147 | erot = 12.042064982234 | epot = -69.4612434988297 | etot = -49.9334369983243 +93000 ekin = 7.5403711898821 | erot = 11.9791807163969 | epot = -69.4529889044436 | etot = -49.9334369981646 +94000 ekin = 7.57533062469026 | erot = 11.9152823419623 | epot = -69.4240499641669 | etot = -49.9334369975144 +95000 ekin = 7.58377941253783 | erot = 11.8670735491572 | epot = -69.3842899582943 | etot = -49.9334369965993 +96000 ekin = 7.56434675210399 | erot = 11.8500107777802 | epot = -69.3477945255051 | etot = -49.9334369956209 +97000 ekin = 7.52038731169875 | erot = 11.8759317072189 | epot = -69.3297560136748 | etot = -49.9334369947572 +98000 ekin = 7.45894830728074 | erot = 11.9513447834672 | epot = -69.3437300849006 | etot = -49.9334369941527 +99000 ekin = 7.3894451101094 | erot = 12.0764734057244 | epot = -69.3993555097599 | etot = -49.9334369939261 +100000 ekin = 7.32205635827605 | erot = 12.2450152227774 | epot = -69.5005085752216 | etot = -49.9334369941681 +101000 ekin = 7.26597138620094 | erot = 12.4445407770089 | epot = -69.6439491581323 | etot = -49.9334369949225 +102000 ekin = 7.22778180819636 | erot = 12.6574945089323 | epot = -69.8187133132872 | etot = -49.9334369961585 +103000 ekin = 7.21040494123207 | erot = 12.8628067179971 | epot = -70.0066486569777 | etot = -49.9334369977485 +104000 ekin = 7.21287832486989 | erot = 13.0381084092498 | epot = -70.1844237335803 | etot = -49.9334369994605 +105000 ekin = 7.23115719659566 | erot = 13.1624311874587 | epot = -70.3270253850435 | etot = -49.9334370009891 +106000 ekin = 7.25975107867426 | erot = 13.2191029175833 | epot = -70.4122909982755 | etot = -49.9334370020179 +107000 ekin = 7.29377758656529 | erot = 13.1984000366873 | epot = -70.4256146255374 | etot = -49.9334370022848 +108000 ekin = 7.33090314151437 | erot = 13.0994774135712 | epot = -70.3638175567295 | etot = -49.933437001644 +109000 ekin = 7.37271454696904 | erot = 12.9312031783767 | epot = -70.2373547254362 | etot = -49.9334370000905 +110000 ekin = 7.42526209058348 | erot = 12.7117380447812 | epot = -70.0704371331194 | etot = -49.9334369977548 +111000 ekin = 7.49872514941575 | erot = 12.4669230054386 | epot = -69.8990851497371 | etot = -49.9334369948828 +112000 ekin = 7.60628796279973 | erot = 12.2276899311231 | epot = -69.7674148857286 | etot = -49.9334369918058 +113000 ekin = 7.76235901185271 | erot = 12.0267610902749 | epot = -69.7225570910432 | etot = -49.9334369889156 +114000 ekin = 7.98027485026653 | erot = 11.8949023522835 | epot = -69.8086141891872 | etot = -49.9334369866372 +115000 ekin = 8.27045851930279 | erot = 11.8569578160189 | epot = -70.0608533199909 | etot = -49.9334369846692 +116000 ekin = 8.64333470390531 | erot = 11.927372525046 | epot = -70.5041442140703 | etot = -49.933436985119 +117000 ekin = 9.09183845377715 | erot = 12.108244816281 | epot = -71.1335202571184 | etot = -49.9334369870603 +118000 ekin = 9.59711279490118 | erot = 12.3880852370698 | epot = -71.9186350224121 | etot = -49.9334369904412 +119000 ekin = 10.1316662415165 | erot = 12.7420777955395 | epot = -72.8071810320392 | etot = -49.9334369949833 +120000 ekin = 10.6612602592498 | erot = 13.1344486371313 | epot = -73.7291458965887 | etot = -49.9334370002077 +121000 ekin = 11.1480057224142 | erot = 13.5226300221742 | epot = -74.6040727500911 | etot = -49.9334370055027 +122000 ekin = 11.5541779480657 | erot = 13.8626563199417 | epot = -75.3502712782362 | etot = -49.9334370102287 +123000 ekin = 11.8461299089274 | erot = 14.1149357811302 | epot = -75.8945027038779 | etot = -49.9334370138204 +124000 ekin = 11.9977139994366 | erot = 14.2494171746183 | epot = -76.1805681899317 | etot = -49.9334370158768 +125000 ekin = 11.9927642881939 | erot = 14.2492577099009 | epot = -76.175459014312 | etot = -49.9334370162172 +126000 ekin = 11.8263836634494 | erot = 14.1123955938888 | epot = -75.8722162722326 | etot = -49.9334370148943 +127000 ekin = 11.5049845403692 | erot = 13.8508742683788 | epot = -75.2892958209089 | etot = -49.9334370121609 +128000 ekin = 11.0452237618988 | erot = 13.48823800404 | epot = -74.4668987743424 | etot = -49.9334370084036 +129000 ekin = 10.4721243932075 | erot = 13.0556836611653 | epot = -73.4612450584324 | etot = -49.9334370040595 +130000 ekin = 9.81675568764214 | erot = 12.5878092612813 | epot = -72.3380019484647 | etot = -49.9334369995413 +131000 ekin = 9.11382601710269 | erot = 12.1187210112526 | epot = -71.165984023543 | etot = -49.9334369951877 +132000 ekin = 8.3994419110073 | erot = 11.6790046180508 | epot = -70.011883520305 | etot = -49.9334369912469 +133000 ekin = 7.70914257803186 | erot = 11.2937451501986 | epot = -68.936324716116 | etot = -49.9334369878856 +134000 ekin = 7.0759988527824 | erot = 10.9811951880483 | epot = -67.9906310260634 | etot = -49.9334369852327 +135000 ekin = 6.52777388754256 | erot = 10.75096079726 | epot = -67.2121716681418 | etot = -49.9334369833392 +136000 ekin = 6.08771006340461 | erot = 10.6081410500038 | epot = -66.6292880956376 | etot = -49.9334369822292 +137000 ekin = 5.77298785581476 | erot = 10.552372604197 | epot = -66.2587974419407 | etot = -49.9334369819289 +138000 ekin = 5.59354954718462 | erot = 10.5779497433281 | epot = -66.1049362729332 | etot = -49.9334369824205 +139000 ekin = 5.55166881072913 | erot = 10.6745917743557 | epot = -66.1596975687036 | etot = -49.9334369836187 +140000 ekin = 5.64223691297485 | erot = 10.8284932797371 | epot = -66.4041671780735 | etot = -49.9334369853615 +141000 ekin = 5.85383891387405 | erot = 11.0237191850704 | epot = -66.8109950863643 | etot = -49.9334369874198 +142000 ekin = 6.17049552359047 | erot = 11.2439004345778 | epot = -67.3478329477023 | etot = -49.9334369895341 +143000 ekin = 6.57375238284704 | erot = 11.4740276162674 | epot = -67.9812169905818 | etot = -49.9334369914673 +144000 ekin = 7.04468895168924 | erot = 11.701994075136 | epot = -68.680120019886 | etot = -49.9334369930608 +145000 ekin = 7.56544773358585 | erot = 11.9199568354569 | epot = -69.4188415632307 | etot = -49.9334369941879 +146000 ekin = 8.1200495304631 | erot = 12.1239691631675 | epot = -70.1774556887215 | etot = -49.933436995091 +147000 ekin = 8.69445128023778 | erot = 12.3121155932595 | epot = -70.9400038693255 | etot = -49.9334369958282 +148000 ekin = 9.27603993874859 | erot = 12.4837480427639 | epot = -71.6932249780922 | etot = -49.9334369965798 +149000 ekin = 9.85285670508252 | erot = 12.6377352950257 | epot = -72.4240289976087 | etot = -49.9334369975005 +150000 ekin = 10.4128357127046 | erot = 12.7710161831569 | epot = -73.1172888945392 | etot = -49.9334369986777 +151000 ekin = 10.9432663251774 | erot = 12.8778265161479 | epot = -73.7545298414573 | etot = -49.933437000132 +152000 ekin = 11.4305853782861 | erot = 12.9496878240708 | epot = -74.3137102041522 | etot = -49.9334370017953 +153000 ekin = 11.8605190183234 | erot = 12.9761831588472 | epot = -74.7701391807206 | etot = -49.9334370035501 +154000 ekin = 12.2185434955891 | erot = 12.9462452354484 | epot = -75.0982257362823 | etot = -49.9334370052448 +155000 ekin = 12.4906128205059 | erot = 12.8496668717377 | epot = -75.2737166989594 | etot = -49.9334370067158 +156000 ekin = 12.6641064725816 | erot = 12.6785919431794 | epot = -75.2761354235628 | etot = -49.9334370078019 +157000 ekin = 12.7289594615905 | erot = 12.4288160114449 | epot = -75.0912124813834 | etot = -49.933437008348 +158000 ekin = 12.6789226204095 | erot = 12.1008375004914 | epot = -74.7131971291116 | etot = -49.9334370082108 +159000 ekin = 12.5128394530715 | erot = 11.7006734245223 | epot = -74.1469498848661 | etot = -49.9334370072723 +160000 ekin = 12.2357211071562 | erot = 11.2404384839248 | epot = -73.4095965965446 | etot = -49.9334370054637 +161000 ekin = 11.8593038686461 | erot = 10.7386616356059 | epot = -72.5314025070534 | etot = -49.9334370028014 +162000 ekin = 11.4017680282997 | erot = 10.2201339236183 | epot = -71.5553389513339 | etot = -49.9334369994158 +163000 ekin = 10.8864473298725 | erot = 9.71510625265767 | epot = -70.5349905780806 | etot = -49.9334369955505 +164000 ekin = 10.339639107013 | erot = 9.25770793160017 | epot = -69.5307840301537 | etot = -49.9334369915405 +165000 ekin = 9.78791680577074 | erot = 8.8835941059149 | epot = -68.60494789944 | etot = -49.9334369877544 +166000 ekin = 9.25550622083803 | erot = 8.62702487817795 | epot = -67.8159680835519 | etot = -49.9334369845359 +167000 ekin = 8.76224456450922 | erot = 8.51776140061236 | epot = -67.2134429472672 | etot = -49.9334369821456 +168000 ekin = 8.32243639262824 | erot = 8.57826893241441 | epot = -66.8341423057718 | etot = -49.9334369807292 +169000 ekin = 7.94465566391787 | erot = 8.82168625048319 | epot = -66.6997788947134 | etot = -49.9334369803124 +170000 ekin = 7.63232945982425 | erot = 9.25084013989436 | epot = -66.8166065805367 | etot = -49.9334369808181 +171000 ekin = 7.38529238380702 | erot = 9.85836147101373 | epot = -67.1770908361287 | etot = -49.9334369813079 +172000 ekin = 7.20610015415374 | erot = 10.627083624393 | epot = -67.766620762232 | etot = -49.9334369836853 +173000 ekin = 7.08749525316584 | erot = 11.5302525574929 | epot = -68.5511847971414 | etot = -49.9334369864827 +174000 ekin = 7.01847526595513 | erot = 12.5352232664751 | epot = -69.4871355219803 | etot = -49.93343698955 +175000 ekin = 6.9877080022007 | erot = 13.6056336792489 | epot = -70.526778674216 | etot = -49.9334369927664 +176000 ekin = 6.98383597858348 | erot = 14.7031290903658 | epot = -71.6204020649724 | etot = -49.9334369960231 +177000 ekin = 6.99559888535589 | erot = 15.7890361276343 | epot = -72.7180720121957 | etot = -49.9334369992054 +178000 ekin = 7.01192097921241 | erot = 16.8261106927661 | epot = -73.7714686741545 | etot = -49.933437002176 +179000 ekin = 7.02209184959173 | erot = 17.7804349003769 | epot = -74.7359637547449 | etot = -49.9334370047763 +180000 ekin = 7.01611155414299 | erot = 18.6234022668396 | epot = -75.572950827824 | etot = -49.9334370068414 +181000 ekin = 6.98519719010984 | erot = 19.333556749081 | epot = -76.2521909474248 | etot = -49.9334370082339 +182000 ekin = 6.92238544527395 | erot = 19.8970971418282 | epot = -76.7529195977555 | etot = -49.9334370106533 +183000 ekin = 6.8222759254291 | erot = 20.2982684170427 | epot = -77.0539813535497 | etot = -49.9334370110779 +184000 ekin = 6.68055376617427 | erot = 20.5336568135041 | epot = -77.1476475904154 | etot = -49.9334370107371 +185000 ekin = 6.49623294826009 | erot = 20.6104471437531 | epot = -77.0401171017118 | etot = -49.9334370096986 +186000 ekin = 6.27250921536155 | erot = 20.5422446873304 | epot = -76.7481909107548 | etot = -49.9334370080628 +187000 ekin = 6.01720154751464 | erot = 20.3471328407271 | epot = -76.2977713941871 | etot = -49.9334370059454 +188000 ekin = 5.74286684715253 | erot = 20.0458090594969 | epot = -75.7221129101206 | etot = -49.9334370034712 +189000 ekin = 5.46641873149874 | erot = 19.6593652976558 | epot = -75.0592210301649 | etot = -49.9334370010103 +190000 ekin = 5.20811212014894 | erot = 19.2080076862205 | epot = -74.3495568046836 | etot = -49.9334369983141 +191000 ekin = 4.98983337888069 | erot = 18.7117448291952 | epot = -73.6350152038308 | etot = -49.9334369957549 +192000 ekin = 4.83291851070295 | erot = 18.1889644778813 | epot = -72.9553199820979 | etot = -49.9334369935137 +193000 ekin = 4.75584764391605 | erot = 17.6560155879572 | epot = -72.3453002236067 | etot = -49.9334369917334 +194000 ekin = 4.77223428975476 | erot = 17.1270435377863 | epot = -71.8327148180403 | etot = -49.9334369904993 +195000 ekin = 4.88948018807988 | erot = 16.6140592370741 | epot = -71.4369764149749 | etot = -49.933436989821 +196000 ekin = 5.10830059790741 | erot = 16.127174742192 | epot = -71.1689123297485 | etot = -49.9334369896491 +197000 ekin = 5.42311350132857 | erot = 15.6748848012688 | epot = -71.0314352924944 | etot = -49.933436989897 +198000 ekin = 5.823101864179 | erot = 15.264261134288 | epot = -71.0207999889323 | etot = -49.9334369904653 +199000 ekin = 6.29365371082596 | erot = 14.9009682646058 | epot = -71.1280589666963 | etot = -49.9334369912645 +200000 ekin = 6.81787606879633 | erot = 14.5890840258131 | epot = -71.3403970868379 | etot = -49.9334369922284 +201000 ekin = 7.37794822150507 | erot = 14.330785798856 | epot = -71.6421710136752 | etot = -49.9334369933141 +202000 ekin = 7.95618720633075 | erot = 14.1260142258945 | epot = -72.0156384267148 | etot = -49.9334369944895 +203000 ekin = 8.53580140319485 | erot = 13.9722340620995 | epot = -72.4414724610252 | etot = -49.9334369957309 +204000 ekin = 9.10137690711189 | erot = 13.8643800543707 | epot = -72.8991939584906 | etot = -49.9334369970081 +205000 ekin = 9.63916729956463 | erot = 13.7950217250094 | epot = -73.3676260228628 | etot = -49.9334369982888 +206000 ekin = 10.1372494437201 | erot = 13.7547335571646 | epot = -73.8254200004191 | etot = -49.9334369995343 +207000 ekin = 10.5855843060113 | erot = 13.7326036344487 | epot = -74.2516249411772 | etot = -49.9334370007172 +208000 ekin = 10.9759973534346 | erot = 13.7167490933405 | epot = -74.6261834485714 | etot = -49.9334370017963 +209000 ekin = 11.3020857284075 | erot = 13.695034284837 | epot = -74.9305570159883 | etot = -49.9334370027438 +210000 ekin = 11.5590623102062 | erot = 13.6557304747736 | epot = -75.1482297885136 | etot = -49.9334370035338 +211000 ekin = 11.7435554570199 | erot = 13.5881804316498 | epot = -75.265172892812 | etot = -49.9334370041423 +212000 ekin = 11.8533937432468 | erot = 13.4834670393969 | epot = -75.2702977872005 | etot = -49.9334370045568 +213000 ekin = 11.887405437966 | erot = 13.3351971168151 | epot = -75.1560395594847 | etot = -49.9334370047037 +214000 ekin = 11.8452570406668 | erot = 13.1395898321962 | epot = -74.918283877557 | etot = -49.9334370046941 +215000 ekin = 11.7273549851562 | erot = 12.8956103790907 | epot = -74.5564023687286 | etot = -49.9334370044816 +216000 ekin = 11.5348514637304 | erot = 12.6051585142611 | epot = -74.073446982084 | etot = -49.9334370040925 +217000 ekin = 11.2698546386903 | erot = 12.2726360414478 | epot = -73.4759276836659 | etot = -49.9334370035278 +218000 ekin = 10.9360036470647 | erot = 11.9044881932643 | epot = -72.773928843055 | etot = -49.933437002726 +219000 ekin = 10.5395729894744 | erot = 11.509107893732 | epot = -71.9821178847383 | etot = -49.9334370015319 +220000 ekin = 10.0911390958416 | erot = 11.0974113407827 | epot = -71.12198743634 | etot = -49.9334369997158 +221000 ekin = 9.60752759203925 | erot = 10.6840231535665 | epot = -70.2249877426727 | etot = -49.9334369970669 +222000 ekin = 9.11332798616989 | erot = 10.2884385364029 | epot = -69.3352035161138 | etot = -49.933436993541 +223000 ekin = 8.64094443085901 | erot = 9.93507521512023 | epot = -68.5094566353819 | etot = -49.9334369894026 +224000 ekin = 8.22827965338114 | erot = 9.65121040808671 | epot = -67.8129270467276 | etot = -49.9334369852597 +225000 ekin = 7.91390905933865 | erot = 9.4625831391754 | epot = -67.3099291804781 | etot = -49.933436981964 +226000 ekin = 7.73074804872823 | erot = 9.38753011757196 | epot = -67.0517151464721 | etot = -49.9334369801719 +227000 ekin = 7.70009206552193 | erot = 9.43243479453588 | epot = -67.0659638403967 | etot = -49.9334369803389 +228000 ekin = 7.82788964264707 | erot = 9.58936456546829 | epot = -67.3506911902218 | etot = -49.9334369821065 +229000 ekin = 8.10285729533807 | erot = 9.8405603901581 | epot = -67.8768546713476 | etot = -49.9334369858514 +230000 ekin = 8.50059317628578 | erot = 10.1544474914862 | epot = -68.5884776580864 | etot = -49.9334369903144 +231000 ekin = 8.98918217097307 | erot = 10.493400619592 | epot = -69.4160197853243 | etot = -49.9334369947592 +232000 ekin = 9.53377851904017 | erot = 10.8217737549011 | epot = -70.2889892725772 | etot = -49.9334369986359 +233000 ekin = 10.1004633099863 | erot = 11.1105033366914 | epot = -71.1444036483326 | etot = -49.9334370016548 +234000 ekin = 10.658612255984 | erot = 11.3394799942009 | epot = -71.9315292539596 | etot = -49.9334370037748 +235000 ekin = 11.1819014328097 | erot = 11.497727774584 | epot = -72.6130662125069 | etot = -49.9334370051133 +236000 ekin = 11.6484473656525 | erot = 11.5820119850608 | epot = -73.1638963565643 | etot = -49.9334370058509 +237000 ekin = 12.0359802131749 | erot = 11.5953554338433 | epot = -73.5647726545056 | etot = -49.9334370074873 +238000 ekin = 12.321983609933 | erot = 11.5429422765501 | epot = -73.7983628944192 | etot = -49.9334370079361 +239000 ekin = 12.4929747866312 | erot = 11.4297860561661 | epot = -73.8561978508111 | etot = -49.9334370080138 +240000 ekin = 12.5412393847429 | erot = 11.2618516717113 | epot = -73.7365280640656 | etot = -49.9334370076113 +241000 ekin = 12.4660778052252 | erot = 11.0462123362422 | epot = -73.4457271480737 | etot = -49.9334370066063 +242000 ekin = 12.2750005609617 | erot = 10.7914527512415 | epot = -72.9998903170961 | etot = -49.9334370048929 +243000 ekin = 11.9845096947868 | erot = 10.5081603107686 | epot = -72.4261070080167 | etot = -49.9334370024614 +244000 ekin = 11.619935904703 | erot = 10.2090471828747 | epot = -71.7624200869649 | etot = -49.9334369993872 +245000 ekin = 11.2141782120078 | erot = 9.90860612972147 | epot = -71.0562213376396 | etot = -49.9334369959104 +246000 ekin = 10.804980066499 | erot = 9.62226262065129 | epot = -70.3606796795521 | etot = -49.9334369924019 +247000 ekin = 10.4306724668814 | erot = 9.36498469828495 | epot = -69.7290941544644 | etot = -49.9334369892981 +248000 ekin = 10.125200565836 | erot = 9.14967551152589 | epot = -69.2083130643903 | etot = -49.9334369870284 +249000 ekin = 9.91424863501087 | erot = 8.98570765839854 | epot = -68.8333932790368 | etot = -49.9334369856274 +250000 ekin = 9.81343088344703 | erot = 8.87752109616444 | epot = -68.6243889655634 | etot = -49.933436985952 +251000 ekin = 9.81990124694966 | erot = 8.82321712561382 | epot = -68.5765553598857 | etot = -49.9334369873223 +252000 ekin = 9.91845576760695 | erot = 8.81663197784401 | epot = -68.6685247348515 | etot = -49.9334369894006 +253000 ekin = 10.0857195322844 | erot = 8.84890482127693 | epot = -68.868061345352 | etot = -49.9334369917907 +254000 ekin = 10.2944154464787 | erot = 8.9101104579529 | epot = -69.1379628985692 | etot = -49.9334369941377 +255000 ekin = 10.5172797771479 | erot = 8.99090198885701 | epot = -69.4416187622177 | etot = -49.9334369962128 +256000 ekin = 10.7298060333095 | erot = 9.08318965779443 | epot = -69.7464326890098 | etot = -49.9334369979058 +257000 ekin = 10.9117548400263 | erot = 9.1804779576833 | epot = -70.025669796896 | etot = -49.9334369991865 +258000 ekin = 11.0477221380872 | erot = 9.27819694071016 | epot = -70.2593560788573 | etot = -49.93343700006 +259000 ekin = 11.1271588600366 | erot = 9.3738110386782 | epot = -70.4344068992479 | etot = -49.9334370005331 +260000 ekin = 11.1442779893458 | erot = 9.4669885218801 | epot = -70.5447035117415 | etot = -49.9334370005156 +261000 ekin = 11.0980856586657 | erot = 9.56016701500807 | epot = -70.5916896739926 | etot = -49.9334370003188 +262000 ekin = 10.9907927218987 | erot = 9.6547424746047 | epot = -70.5789721960225 | etot = -49.9334369995191 +263000 ekin = 10.829537817859 | erot = 9.75638049585076 | epot = -70.5193553118446 | etot = -49.9334369981348 +264000 ekin = 10.6274954670403 | erot = 9.87566396380612 | epot = -70.4365964270687 | etot = -49.9334369962223 +265000 ekin = 10.4029385010147 | erot = 10.0259787584343 | epot = -70.3623542534473 | etot = -49.9334369939982 +266000 ekin = 10.177674265685 | erot = 10.2209385120995 | epot = -70.332049769659 | etot = -49.9334369918746 +267000 ekin = 9.97447897986438 | erot = 10.4715477508096 | epot = -70.3794637208708 | etot = -49.9334369901968 +268000 ekin = 9.81397218089898 | erot = 10.783566213847 | epot = -70.5309753841286 | etot = -49.9334369893826 +269000 ekin = 9.71175762398395 | erot = 11.1545990385867 | epot = -70.7997936521916 | etot = -49.9334369896209 +270000 ekin = 9.67524675614636 | erot = 11.5728282294546 | epot = -71.1815119767635 | etot = -49.9334369911626 +271000 ekin = 9.70205034561283 | erot = 12.0171639615848 | epot = -71.6526513009489 | etot = -49.9334369937513 +272000 ekin = 9.78119590231133 | erot = 12.4591961343094 | epot = -72.1738290335957 | etot = -49.9334369969749 +273000 ekin = 9.89551530292975 | erot = 12.8671360105974 | epot = -72.6960883138096 | etot = -49.9334370002824 +274000 ekin = 10.0251036095154 | erot = 13.2107359457393 | epot = -73.1692765583682 | etot = -49.9334370031136 +275000 ekin = 10.1509497125671 | erot = 13.4661171078288 | epot = -73.5505038254265 | etot = -49.9334370050306 +276000 ekin = 10.2579077802687 | erot = 13.6195042883016 | epot = -73.8108490743552 | etot = -49.9334370057849 +277000 ekin = 10.3365003461945 | erot = 13.6692293787605 | epot = -73.9391667302955 | etot = -49.9334370053404 +278000 ekin = 10.3834483774443 | erot = 13.6258475790822 | epot = -73.9427329603463 | etot = -49.9334370038198 +279000 ekin = 10.4011507785854 | erot = 13.5106897711507 | epot = -73.8452775512667 | etot = -49.9334370015306 +280000 ekin = 10.3964398124889 | erot = 13.3527125117199 | epot = -73.6825893230131 | etot = -49.9334369988043 +281000 ekin = 10.3779527890289 | erot = 13.1828376404639 | epot = -73.4942274264354 | etot = -49.9334369969425 +282000 ekin = 10.353053740349 | erot = 13.0291459793179 | epot = -73.3156367147798 | etot = -49.933436995113 +283000 ekin = 10.3270589211616 | erot = 12.9150697625823 | epot = -73.1755656779524 | etot = -49.9334369942086 +284000 ekin = 10.3012154521609 | erot = 12.8544062464692 | epot = -73.0890586931095 | etot = -49.9334369944795 +285000 ekin = 10.2715544103098 | erot = 12.8490241982299 | epot = -73.0540156044443 | etot = -49.9334369959046 +286000 ekin = 10.2290782152144 | erot = 12.8892797632598 | epot = -73.0517949765399 | etot = -49.9334369980656 +287000 ekin = 10.1619978630747 | erot = 12.9580079590597 | epot = -73.0534428222849 | etot = -49.9334370001504 +288000 ekin = 10.0601300944718 | erot = 13.0376429488846 | epot = -73.0312100445667 | etot = -49.9334370012103 +289000 ekin = 9.9202215965333 | erot = 13.1179600214046 | epot = -72.9716186185634 | etot = -49.9334370006255 +290000 ekin = 9.74965131749658 | erot = 13.2006151946271 | epot = -72.88370351062 | etot = -49.9334369984963 +291000 ekin = 9.56608911179359 | erot = 13.2978259857956 | epot = -72.7973520932151 | etot = -49.9334369956259 +292000 ekin = 9.39289303103483 | erot = 13.4260428295556 | epot = -72.7523728535721 | etot = -49.9334369929817 +293000 ekin = 9.25289876825675 | erot = 13.5983001411125 | epot = -72.7846359009115 | etot = -49.9334369915422 +294000 ekin = 9.16176985520236 | erot = 13.8176522641868 | epot = -72.9128591109228 | etot = -49.9334369915336 +295000 ekin = 9.12570783653474 | erot = 14.0757418165381 | epot = -73.1348866458706 | etot = -49.9334369927977 +296000 ekin = 9.14197328684946 | erot = 14.3545965147092 | epot = -73.4300067964787 | etot = -49.93343699492 +297000 ekin = 9.20093046429169 | erot = 14.6305016956108 | epot = -73.7648691574402 | etot = -49.9334369975377 +298000 ekin = 9.28824464342762 | erot = 14.876884200274 | epot = -74.0985658445748 | etot = -49.9334370008732 +299000 ekin = 9.38785334981351 | erot = 15.06438864853 | epot = -74.3856790018754 | etot = -49.9334370035319 +300000 ekin = 9.48165911896817 | erot = 15.1708080545938 | epot = -74.5859041795344 | etot = -49.9334370059724 +301000 ekin = 9.55009456870998 | erot = 15.1800632839154 | epot = -74.6635948608319 | etot = -49.9334370082066 +302000 ekin = 9.57201526805398 | erot = 15.0823927221944 | epot = -74.5878450007561 | etot = -49.9334370105077 +303000 ekin = 9.52471361885221 | erot = 14.8708920500091 | epot = -74.3290426817247 | etot = -49.9334370128634 +304000 ekin = 9.3848129445937 | erot = 14.5406211738014 | epot = -73.8588711334674 | etot = -49.9334370150724 +305000 ekin = 9.13228587662142 | erot = 14.0911381302414 | epot = -73.1568610219493 | etot = -49.9334370150865 +306000 ekin = 8.75533716881437 | erot = 13.5286285172573 | epot = -72.2174027016023 | etot = -49.9334370155306 +307000 ekin = 8.24994820430533 | erot = 12.8613386577027 | epot = -71.0447238754311 | etot = -49.933437013423 +308000 ekin = 7.64566207604119 | erot = 12.1187367066719 | epot = -69.6978357833361 | etot = -49.9334370006229 +309000 ekin = 6.2156324931436 | erot = 10.8308134934805 | epot = -66.9798826118175 | etot = -49.9334366251935 +310000 ekin = 6.98208788798062 | erot = 9.38517955465197 | epot = -66.3007041395672 | etot = -49.9334366969346 +311000 ekin = 8.46519197710877 | erot = 8.64607863222307 | epot = -67.0447073767795 | etot = -49.9334367674477 +312000 ekin = 8.66431616582106 | erot = 8.18423138032177 | epot = -66.7819843262754 | etot = -49.9334367801326 +313000 ekin = 8.81657453316169 | erot = 7.84806509572883 | epot = -66.5980764070179 | etot = -49.9334367781274 +314000 ekin = 8.92571410839843 | erot = 7.64505956838057 | epot = -66.5042104526831 | etot = -49.9334367759041 +315000 ekin = 9.01908200767406 | erot = 7.5768080611827 | epot = -66.5293268431115 | etot = -49.9334367742548 +316000 ekin = 9.12426361176407 | erot = 7.636994446041 | epot = -66.6946948314336 | etot = -49.9334367736285 +317000 ekin = 9.26338621518957 | erot = 7.81017000722538 | epot = -67.0069929987641 | etot = -49.9334367763492 +318000 ekin = 9.44365313231158 | erot = 8.06449733144152 | epot = -67.4415872427621 | etot = -49.933436779009 +319000 ekin = 9.65799853893101 | erot = 8.35781040128967 | epot = -67.9492457228302 | etot = -49.9334367826095 +320000 ekin = 9.89196359099104 | erot = 8.64893573871685 | epot = -68.4743361164125 | etot = -49.9334367867046 +321000 ekin = 10.1233187755671 | erot = 8.89745069024987 | epot = -68.9542062564504 | etot = -49.9334367906335 +322000 ekin = 10.3265544624694 | erot = 9.06891954454781 | epot = -69.3289108006577 | etot = -49.9334367936406 +323000 ekin = 10.4783638188737 | erot = 9.14041960358909 | epot = -69.5522202175213 | etot = -49.9334367950585 +324000 ekin = 10.5626654861856 | erot = 9.10522153543596 | epot = -69.601323816133 | etot = -49.9334367945114 +325000 ekin = 10.5736671949011 | erot = 8.97511339417776 | epot = -69.4822173812585 | etot = -49.9334367921796 +326000 ekin = 10.5161587200511 | erot = 8.77895419858394 | epot = -69.2285497068497 | etot = -49.9334367882147 +327000 ekin = 10.4032259690655 | erot = 8.56034165158809 | epot = -68.8970044041409 | etot = -49.9334367834874 +328000 ekin = 10.2524292214703 | erot = 8.37036212265312 | epot = -68.5562281228988 | etot = -49.9334367787753 +329000 ekin = 10.0824546438466 | erot = 8.25940958185304 | epot = -68.2753010004092 | etot = -49.9334367747096 +330000 ekin = 9.90858228192529 | erot = 8.27090994172877 | epot = -68.1129289954878 | etot = -49.9334367718337 +331000 ekin = 9.74053523959285 | erot = 8.43704440644498 | epot = -68.111016416305 | etot = -49.9334367702672 +332000 ekin = 9.5832675956993 | erot = 8.77502618163514 | epot = -68.2917305473884 | etot = -49.933436770054 +333000 ekin = 9.43734454313999 | erot = 9.28570909296637 | epot = -68.6564904072819 | etot = -49.9334367711755 +334000 ekin = 9.30005714166466 | erot = 9.95274790624692 | epot = -69.1862418212745 | etot = -49.9334367733629 +335000 ekin = 9.16539195140551 | erot = 10.7463546200975 | epot = -69.8451833478333 | etot = -49.9334367763303 +336000 ekin = 9.02588570624398 | erot = 11.6261652905678 | epot = -70.5854877765507 | etot = -49.9334367797389 +337000 ekin = 8.87412067608633 | erot = 12.5449700956801 | epot = -71.352527555002 | etot = -49.9334367832356 +338000 ekin = 8.70391892935481 | erot = 13.4530941766686 | epot = -72.0904498925114 | etot = -49.933436786488 +339000 ekin = 8.51126560344778 | erot = 14.3027075314279 | epot = -72.7474099241017 | etot = -49.933436789226 +340000 ekin = 8.29488691398144 | erot = 15.0515581550066 | epot = -73.279881860252 | etot = -49.9334367912639 +341000 ekin = 8.05646205380861 | erot = 15.6657657386799 | epot = -73.6556645849945 | etot = -49.9334367925061 +342000 ekin = 7.80050981598768 | erot = 16.1215554932821 | epot = -73.8555021022001 | etot = -49.9334367929303 +343000 ekin = 7.53404165582677 | erot = 16.4060559812044 | epot = -73.8735344295911 | etot = -49.9334367925598 +344000 ekin = 7.26609676908326 | erot = 16.5174328472112 | epot = -73.716966407732 | etot = -49.9334367914375 +345000 ekin = 7.00725922449378 | erot = 16.4646262362322 | epot = -73.4053222503422 | etot = -49.9334367896163 +346000 ekin = 6.76919816417592 | erot = 16.2668142751609 | epot = -72.9694492265047 | etot = -49.9334367871679 +347000 ekin = 6.56418602316429 | erot = 15.9525180661041 | epot = -72.4501408734789 | etot = -49.9334367842106 +348000 ekin = 6.40447863711508 | erot = 15.5581119659908 | epot = -71.8960273840418 | etot = -49.9334367809359 +349000 ekin = 6.30143449814258 | erot = 15.1255022274318 | epot = -71.3603735031937 | etot = -49.9334367776193 +350000 ekin = 6.26433457359998 | erot = 14.6988992514292 | epot = -70.8966705996324 | etot = -49.9334367746033 +351000 ekin = 6.29901365146538 | erot = 14.3208623426265 | epot = -70.5533127663415 | etot = -49.9334367722497 +352000 ekin = 6.40655985354301 | erot = 14.0280287207505 | epot = -70.3680253451799 | etot = -49.9334367708864 +353000 ekin = 6.58240652259401 | erot = 13.8470668708989 | epot = -70.3629101642376 | etot = -49.9334367707447 +354000 ekin = 6.81609810135423 | erot = 13.7914168213438 | epot = -70.5409516946199 | etot = -49.9334367719218 +355000 ekin = 7.09188628775341 | erot = 13.8593469648778 | epot = -70.8846700269776 | etot = -49.9334367743463 +356000 ekin = 7.39015539571547 | erot = 14.033790526784 | epot = -71.3573827002662 | etot = -49.9334367777667 +357000 ekin = 7.68951512332416 | erot = 14.2842611187699 | epot = -71.9072130238669 | etot = -49.9334367817729 +358000 ekin = 7.96924870687132 | erot = 14.5707976474229 | epot = -72.4734831401511 | etot = -49.9334367858569 +359000 ekin = 8.21171431832055 | erot = 14.8493901180684 | epot = -72.9945412258931 | etot = -49.9334367895041 +360000 ekin = 8.40434316521794 | erot = 15.0779079482545 | epot = -73.4156879057477 | etot = -49.9334367922752 +361000 ekin = 8.54093730786224 | erot = 15.223459117279 | epot = -73.6978332181802 | etot = -49.9334367930389 +362000 ekin = 8.62176162458319 | erot = 15.2683190552292 | epot = -73.8235174732548 | etot = -49.9334367934425 +363000 ekin = 8.65376226171469 | erot = 15.2009231864222 | epot = -73.7881222408683 | etot = -49.9334367927313 +364000 ekin = 8.65006194495836 | erot = 15.0202219537552 | epot = -73.6037206897987 | etot = -49.9334367910852 +365000 ekin = 8.62864344793139 | erot = 14.7344841776847 | epot = -73.2965644144207 | etot = -49.9334367888046 +366000 ekin = 8.6102681648128 | erot = 14.358711776373 | epot = -72.9024167274443 | etot = -49.9334367862585 +367000 ekin = 8.61582393192208 | erot = 13.9116488824808 | epot = -72.4609095982182 | etot = -49.9334367838153 +368000 ekin = 8.66349013751643 | erot = 13.4130591643207 | epot = -72.0099860836059 | etot = -49.9334367817688 +369000 ekin = 8.76619052284205 | erot = 12.8818627722083 | epot = -71.5814900753351 | etot = -49.9334367802848 +370000 ekin = 8.9297841248867 | erot = 12.335453757501 | epot = -71.1986746617711 | etot = -49.9334367793833 +371000 ekin = 9.15232413557797 | erot = 11.7901096915281 | epot = -70.8758706060768 | etot = -49.9334367789707 +372000 ekin = 9.42449522042301 | erot = 11.2619930178438 | epot = -70.619925017159 | etot = -49.9334367788923 +373000 ekin = 9.73107815945971 | erot = 10.7680247395864 | epot = -70.4325396780453 | etot = -49.9334367789992 +374000 ekin = 10.0531002399327 | erot = 10.3260325847661 | epot = -70.31256960388 | etot = -49.9334367791812 +375000 ekin = 10.3702930598053 | erot = 9.95400537168857 | epot = -70.2577352108591 | etot = -49.9334367793653 +376000 ekin = 10.6635382209248 | erot = 9.66873204743242 | epot = -70.2657070478751 | etot = -49.9334367795179 +377000 ekin = 10.9144304196578 | erot = 9.48336618941097 | epot = -70.3312333902978 | etot = -49.933436781229 +378000 ekin = 11.1033255489941 | erot = 9.40465442429995 | epot = -70.4414167547152 | etot = -49.9334367814212 +379000 ekin = 11.2228479612869 | erot = 9.43497166219466 | epot = -70.5912564051334 | etot = -49.9334367816518 +380000 ekin = 11.2715765588452 | erot = 9.57046136396965 | epot = -70.775474704902 | etot = -49.9334367820871 +381000 ekin = 11.2520704290781 | erot = 9.80028776495387 | epot = -70.9857949768612 | etot = -49.9334367828293 +382000 ekin = 11.1693057444479 | erot = 10.1070539322048 | epot = -71.2097964605076 | etot = -49.9334367838549 +383000 ekin = 11.0296540359228 | erot = 10.4684110619645 | epot = -71.4315018829166 | etot = -49.9334367850292 +384000 ekin = 10.8406006584011 | erot = 10.8594456848222 | epot = -71.6334831293848 | etot = -49.9334367861616 +385000 ekin = 10.6110745203043 | erot = 11.2550567348661 | epot = -71.7995680421826 | etot = -49.9334367870122 +386000 ekin = 10.3514833909804 | erot = 11.6320380412179 | epot = -71.9169582201447 | etot = -49.9334367879464 +387000 ekin = 10.0722200977276 | erot = 11.9687897481463 | epot = -71.9744466347428 | etot = -49.933436788869 +388000 ekin = 9.78227942381133 | erot = 12.2453759804225 | epot = -71.961092194011 | etot = -49.9334367897772 +389000 ekin = 9.48904126172454 | erot = 12.4455699112058 | epot = -71.8680479631065 | etot = -49.9334367901762 +390000 ekin = 9.1988011058867 | erot = 12.5588554599197 | epot = -71.69109335618 | etot = -49.9334367903736 +391000 ekin = 8.91824243206977 | erot = 12.5805139316136 | epot = -71.4321931531813 | etot = -49.9334367894979 +392000 ekin = 8.6575772689696 | erot = 12.5171399947339 | epot = -71.1081540510193 | etot = -49.9334367873158 +393000 ekin = 8.43231332351752 | erot = 12.3882397426851 | epot = -70.7539898501723 | etot = -49.9334367839697 +394000 ekin = 8.26247251141758 | erot = 12.2242334615178 | epot = -70.4201427530229 | etot = -49.9334367800876 +395000 ekin = 8.16904684405228 | erot = 12.0605939409215 | epot = -70.1630775616218 | etot = -49.9334367766481 +396000 ekin = 8.16818394388909 | erot = 11.9294338996869 | epot = -70.031054618239 | etot = -49.933436774663 +397000 ekin = 8.26509438251318 | erot = 11.8511087055234 | epot = -70.0496398628365 | etot = -49.9334367747999 +398000 ekin = 8.4501402415728 | erot = 11.8286142934125 | epot = -70.2121913121361 | etot = -49.9334367771509 +399000 ekin = 8.6987524085071 | erot = 11.846535735853 | epot = -70.4787249255838 | etot = -49.9334367812237 +400000 ekin = 8.97515584924223 | erot = 11.8745399217494 | epot = -70.7831325571628 | etot = -49.9334367861712 +401000 ekin = 9.23841273736301 | erot = 11.8739232099274 | epot = -71.0457727383469 | etot = -49.9334367910566 +402000 ekin = 9.44890872719654 | erot = 11.8053354457279 | epot = -71.1876809679463 | etot = -49.9334367950219 +403000 ekin = 9.57405438450813 | erot = 11.6363946720643 | epot = -71.1438858539035 | etot = -49.9334367973311 +404000 ekin = 9.59280070366271 | erot = 11.348515161749 | epot = -70.8747526628665 | etot = -49.9334367974547 +405000 ekin = 9.49859029588226 | erot = 10.9420390046576 | epot = -70.3740660957269 | etot = -49.9334367951871 +406000 ekin = 9.30027519156631 | erot = 10.4381532175857 | epot = -69.6718651999802 | etot = -49.9334367908282 +407000 ekin = 9.02027468745294 | erot = 9.87620869145151 | epot = -68.829920164067 | etot = -49.9334367851625 +408000 ekin = 8.69009310249533 | erot = 9.30670442543022 | epot = -67.9302343071319 | etot = -49.9334367792063 +409000 ekin = 8.34449651482889 | erot = 8.78220945751285 | epot = -67.0601427462141 | etot = -49.9334367738723 +410000 ekin = 8.01620286719442 | erot = 8.34920326966272 | epot = -66.2988429065481 | etot = -49.9334367696909 +411000 ekin = 7.53291151045996 | erot = 8.08116831510292 | epot = -65.5475166514788 | etot = -49.9334368259159 +412000 ekin = 6.47552839017785 | erot = 8.45821289457424 | epot = -64.8671779820466 | etot = -49.9334366972945 +413000 ekin = 6.24399442167419 | erot = 8.99561848801201 | epot = -65.1730495934361 | etot = -49.9334366837499 +414000 ekin = 6.18550934222112 | erot = 9.11685651465889 | epot = -65.2358025415366 | etot = -49.9334366846566 +415000 ekin = 6.1970619114856 | erot = 9.37263397423855 | epot = -65.5031325721667 | etot = -49.9334366864426 +416000 ekin = 6.27056156934871 | erot = 9.74301767920604 | epot = -65.9470159374523 | etot = -49.9334366888976 +417000 ekin = 6.39375612507792 | erot = 10.2017877091225 | epot = -66.5289805260413 | etot = -49.9334366918408 +418000 ekin = 6.55151386108778 | erot = 10.718082412043 | epot = -67.2030329682449 | etot = -49.9334366951141 +419000 ekin = 6.72687533385979 | erot = 11.2579372105315 | epot = -67.918249242961 | etot = -49.9334366985696 +420000 ekin = 6.90190857992248 | erot = 11.7859069157866 | epot = -68.6212521977214 | etot = -49.9334367020123 +421000 ekin = 7.05869608070453 | erot = 12.2671743403912 | epot = -69.2593071262431 | etot = -49.9334367051474 +422000 ekin = 7.18084994342412 | erot = 12.6704427611134 | epot = -69.7847294121138 | etot = -49.9334367075762 +423000 ekin = 7.25563872116252 | erot = 12.9714590209572 | epot = -70.1605344510282 | etot = -49.9334367089085 +424000 ekin = 7.27613764929304 | erot = 13.1562785232249 | epot = -70.3658528814317 | etot = -49.9334367089138 +425000 ekin = 7.24240438622737 | erot = 13.2229033437658 | epot = -70.3987444377231 | etot = -49.93343670773 +426000 ekin = 7.16102366031047 | erot = 13.1802284318522 | epot = -70.274688797831 | etot = -49.9334367056683 +427000 ekin = 7.04323569563786 | erot = 13.0453653110875 | epot = -70.0220377098918 | etot = -49.9334367031664 +428000 ekin = 6.90252931709374 | erot = 12.8399447979979 | epot = -69.6759108156912 | etot = -49.9334367005996 +429000 ekin = 6.75380655237967 | erot = 12.5877583897435 | epot = -69.2750016367889 | etot = -49.9334366946657 +430000 ekin = 6.63643931616211 | erot = 12.3309009158442 | epot = -68.9007769264406 | etot = -49.9334366944343 +431000 ekin = 6.56250777539762 | erot = 12.0862249118176 | epot = -68.5821693817337 | etot = -49.9334366945185 +432000 ekin = 6.5277574398518 | erot = 11.8551418290415 | epot = -68.3163359638447 | etot = -49.9334366949515 +433000 ekin = 6.52644586082078 | erot = 11.6363446464993 | epot = -68.0962272029283 | etot = -49.9334366956083 +434000 ekin = 6.54730069025438 | erot = 11.4229959688113 | epot = -67.9037333576921 | etot = -49.9334366986264 +435000 ekin = 6.57899083359961 | erot = 11.2084874067099 | epot = -67.7209149390926 | etot = -49.9334366987831 +436000 ekin = 6.61931202197556 | erot = 10.9928671140558 | epot = -67.5456158350846 | etot = -49.9334366990532 +437000 ekin = 6.66568526291941 | erot = 10.775445555649 | epot = -67.3745675179758 | etot = -49.9334366994074 +438000 ekin = 6.71519766409353 | erot = 10.5550626355899 | epot = -67.2036969994775 | etot = -49.9334366997941 +439000 ekin = 6.76486690072993 | erot = 10.3306264414445 | epot = -67.0289300423136 | etot = -49.9334367001391 +440000 ekin = 6.81204485682425 | erot = 10.1018252021667 | epot = -66.8473067593426 | etot = -49.9334367003517 +441000 ekin = 6.8549402585791 | erot = 9.86991417524556 | epot = -66.6582911341317 | etot = -49.9334367003071 +442000 ekin = 6.89316565875409 | erot = 9.63860472644123 | epot = -66.4652070851976 | etot = -49.9334367000023 +443000 ekin = 6.92830085529117 | erot = 9.41426089210217 | epot = -66.2759984467657 | etot = -49.9334366993723 +444000 ekin = 6.96427254047519 | erot = 9.20573448271171 | epot = -66.1034437216294 | etot = -49.9334366984425 +445000 ekin = 7.00734929586298 | erot = 9.02391831398023 | epot = -65.9647043071521 | etot = -49.9334366973089 +446000 ekin = 7.06567994298367 | erot = 8.88054940607855 | epot = -65.8796660452047 | etot = -49.9334366961425 +447000 ekin = 7.1482693853796 | erot = 8.78650081534135 | epot = -65.868206895892 | etot = -49.933436695171 +448000 ekin = 7.26342746668263 | erot = 8.74982299478608 | epot = -65.9466871561162 | etot = -49.9334366946475 +449000 ekin = 7.41688893788363 | erot = 8.77375650823683 | epot = -66.1240821409159 | etot = -49.9334366947954 +450000 ekin = 7.60996195055461 | erot = 8.85525305879979 | epot = -66.3986517051257 | etot = -49.9334366957713 +451000 ekin = 7.83859627200689 | erot = 8.98479300395988 | epot = -66.7568259731909 | etot = -49.9334366972242 +452000 ekin = 8.0953465489177 | erot = 9.14858392352467 | epot = -67.1773671722438 | etot = -49.9334366998015 +453000 ekin = 8.36501912235157 | erot = 9.32480175710959 | epot = -67.6232575823023 | etot = -49.9334367028412 +454000 ekin = 8.62787482253606 | erot = 9.48861390841596 | epot = -68.0499254368547 | etot = -49.9334367059027 +455000 ekin = 8.86318683153801 | erot = 9.61656796363323 | epot = -68.4131915036411 | etot = -49.9334367084699 +456000 ekin = 9.05301422109849 | erot = 9.6906953996789 | epot = -68.677146330813 | etot = -49.9334367100356 +457000 ekin = 9.18315881760864 | erot = 9.70061032941657 | epot = -68.8172058578391 | etot = -49.9334367108139 +458000 ekin = 9.2473908388488 | erot = 9.64764046615366 | epot = -68.8284680142724 | etot = -49.9334367092699 +459000 ekin = 9.25548953030117 | erot = 9.54869554441728 | epot = -68.7376217810851 | etot = -49.9334367063667 +460000 ekin = 9.22729166752555 | erot = 9.43094677910707 | epot = -68.5916751492618 | etot = -49.9334367026292 +461000 ekin = 9.18866313207529 | erot = 9.32746380432218 | epot = -68.4495636352403 | etot = -49.9334366988429 +462000 ekin = 9.16559319440608 | erot = 9.27112965794425 | epot = -68.3701595482546 | etot = -49.9334366959043 +463000 ekin = 9.17773873091335 | erot = 9.28803491834508 | epot = -68.3992103437155 | etot = -49.9334366944571 +464000 ekin = 9.2334219753185 | erot = 9.39218062503575 | epot = -68.5590392952285 | etot = -49.9334366948742 +465000 ekin = 9.32780582036065 | erot = 9.58246294342806 | epot = -68.8437054607551 | etot = -49.9334366969664 +466000 ekin = 9.44464021675435 | erot = 9.84368987463132 | epot = -69.2217667915085 | etot = -49.9334367001228 +467000 ekin = 9.56120377684457 | erot = 10.1507714878392 | epot = -69.6454119681725 | etot = -49.9334367034887 +468000 ekin = 9.65468489576676 | erot = 10.4750886621804 | epot = -70.0632102642043 | etot = -49.9334367062572 +469000 ekin = 9.70785696604834 | erot = 10.7910978191503 | epot = -70.4323914930665 | etot = -49.9334367078679 +470000 ekin = 9.71262212180167 | erot = 11.0813447197958 | epot = -70.7274035497418 | etot = -49.9334367081443 +471000 ekin = 9.67073883343496 | erot = 11.3387370682914 | epot = -70.9429126090358 | etot = -49.9334367073094 +472000 ekin = 9.59191180300086 | erot = 11.5659397722493 | epot = -71.091288280938 | etot = -49.9334367056878 +473000 ekin = 9.49111612470798 | erot = 11.7727565997472 | epot = -71.1973094282183 | etot = -49.9334367037631 +474000 ekin = 9.38501610880983 | erot = 11.9729251611027 | epot = -71.291377971837 | etot = -49.9334367019244 +475000 ekin = 9.2888723293099 | erot = 12.181090667979 | epot = -71.4033996977682 | etot = -49.9334367004792 +476000 ekin = 9.21413109738119 | erot = 12.4104297276944 | epot = -71.5579975245924 | etot = -49.9334366995168 +477000 ekin = 9.16769186030955 | erot = 12.6713688993763 | epot = -71.7724974587973 | etot = -49.9334366991115 +478000 ekin = 9.15149095806687 | erot = 12.9706692103864 | epot = -72.0555968677338 | etot = -49.9334366992806 +479000 ekin = 9.16265639589747 | erot = 13.3106560519201 | epot = -72.4067491478423 | etot = -49.9334367000247 +480000 ekin = 9.19406563261028 | erot = 13.6885767380482 | epot = -72.8160790719721 | etot = -49.9334367013136 +481000 ekin = 9.2351814536897 | erot = 14.0963491431014 | epot = -73.2649672998307 | etot = -49.9334367030397 +482000 ekin = 9.27324003577829 | erot = 14.5212080502509 | epot = -73.7278847910061 | etot = -49.9334367049769 +483000 ekin = 9.29487863766067 | erot = 14.9475327813956 | epot = -74.1758481259226 | etot = -49.9334367068663 +484000 ekin = 9.28813070974468 | erot = 15.3594466797463 | epot = -74.5810140977087 | etot = -49.9334367082177 +485000 ekin = 9.24449800631886 | erot = 15.7449638956355 | epot = -74.922898610798 | etot = -49.9334367088436 +486000 ekin = 9.16033951363167 | erot = 16.0979673630931 | epot = -75.1917435854299 | etot = -49.9334367087052 +487000 ekin = 9.03726433394301 | erot = 16.4183746409746 | epot = -75.3890756829008 | etot = -49.9334367079832 +488000 ekin = 8.88140769757311 | erot = 16.7103217583947 | epot = -75.5251661629628 | etot = -49.933436706995 +489000 ekin = 8.7019310328288 | erot = 16.9791336192718 | epot = -75.614501358161 | etot = -49.9334367060604 +490000 ekin = 8.50932564387278 | erot = 17.2283334637251 | epot = -75.6710958130029 | etot = -49.933436705405 +491000 ekin = 8.3140279783916 | erot = 17.4577039709126 | epot = -75.7051686544105 | etot = -49.9334367051063 +492000 ekin = 8.12558483923703 | erot = 17.6628124157463 | epot = -75.721833960107 | etot = -49.9334367051237 +493000 ekin = 7.95231204431639 | erot = 17.8358133610015 | epot = -75.7215621106728 | etot = -49.9334367053549 +494000 ekin = 7.80119073598954 | erot = 17.9669524473278 | epot = -75.7015798890239 | etot = -49.9334367057066 +495000 ekin = 7.67769081998003 | erot = 18.0460778615326 | epot = -75.6572053876598 | etot = -49.9334367061471 +496000 ekin = 7.58531059409856 | erot = 18.0636363740809 | epot = -75.5823836748914 | etot = -49.9334367067119 +497000 ekin = 7.52485262514337 | erot = 18.0110549918106 | epot = -75.469344324409 | etot = -49.933436707455 +498000 ekin = 7.49373543820694 | erot = 17.8809293893934 | epot = -75.308101535769 | etot = -49.9334367081687 +499000 ekin = 7.48617782568836 | erot = 17.6689103471237 | epot = -75.0885248818445 | etot = -49.9334367090325 +500000 ekin = 7.49347216210361 | erot = 17.3741777344968 | epot = -74.8010866062347 | etot = -49.9334367096343 +501000 ekin = 7.50537969957539 | erot = 17.0010883509615 | epot = -74.4399047602053 | etot = -49.9334367096683 +502000 ekin = 7.51248513612193 | erot = 16.5621897687607 | epot = -74.0081116138094 | etot = -49.9334367089268 +503000 ekin = 7.50819446611848 | erot = 16.0791838293679 | epot = -73.5208150028627 | etot = -49.9334367073763 +504000 ekin = 7.49011586233679 | erot = 15.5818683068884 | epot = -73.0054208743933 | etot = -49.9334367051681 +505000 ekin = 7.46056991976306 | erot = 15.1049042921301 | epot = -72.4989109145597 | etot = -49.9334367026665 +506000 ekin = 7.426166883467 | erot = 14.6834712564166 | epot = -72.0430748400303 | etot = -49.9334367001468 +507000 ekin = 7.39661274013544 | erot = 14.3486660365891 | epot = -71.6787154748017 | etot = -49.9334366980772 +508000 ekin = 7.38281606554088 | erot = 14.122381305526 | epot = -71.4386340679655 | etot = -49.9334366968986 +509000 ekin = 7.39402992167344 | erot = 14.0119926345969 | epot = -71.3394592535313 | etot = -49.9334366972609 +510000 ekin = 7.4348791744664 | erot = 14.00645497061 | epot = -71.3747708439857 | etot = -49.9334366989093 +511000 ekin = 7.50576717999883 | erot = 14.0784238742641 | epot = -71.5176277562898 | etot = -49.9334367020268 +512000 ekin = 7.60119561215965 | erot = 14.1838211434744 | epot = -71.7184534619007 | etot = -49.9334367062666 +513000 ekin = 7.71044568681027 | erot = 14.2667319445938 | epot = -71.9106143423502 | etot = -49.9334367109461 +514000 ekin = 7.81978747766632 | erot = 14.2680211759095 | epot = -72.0212453686759 | etot = -49.9334367151001 +515000 ekin = 7.91595150928813 | erot = 14.136730975867 | epot = -71.9861192028066 | etot = -49.9334367176515 +516000 ekin = 7.99023839626997 | erot = 13.8421209123312 | epot = -71.765796026329 | etot = -49.9334367177278 +517000 ekin = 8.04205550960352 | erot = 13.3828818541575 | epot = -71.3583740787928 | etot = -49.9334367150318 +518000 ekin = 8.08036426889702 | erot = 12.7898538339902 | epot = -70.8036548129272 | etot = -49.93343671004 +519000 ekin = 8.12206393604817 | erot = 12.1205081667034 | epot = -70.1760088066211 | etot = -49.9334367038696 +520000 ekin = 8.18764894630583 | erot = 11.4468759977119 | epot = -69.5679616418748 | etot = -49.9334366978571 +521000 ekin = 8.29566353773327 | erot = 10.8412363962021 | epot = -69.0703366270684 | etot = -49.933436693133 +522000 ekin = 8.45774428961541 | erot = 10.3639645179526 | epot = -68.7551454979472 | etot = -49.9334366903792 +523000 ekin = 8.6754707032932 | erot = 10.0559571765564 | epot = -68.6648645696558 | etot = -49.9334366898061 +524000 ekin = 8.93944864495669 | erot = 9.93579310878289 | epot = -68.8086784449968 | etot = -49.9334366912572 +525000 ekin = 9.23044472106861 | erot = 10.0004752135613 | epot = -69.1643566289846 | etot = -49.9334366943547 +526000 ekin = 9.52203491653689 | erot = 10.2283307207382 | epot = -69.6838023358922 | etot = -49.9334366986171 +527000 ekin = 9.78409599190119 | erot = 10.5829813010738 | epot = -70.3005139965033 | etot = -49.9334367035283 +528000 ekin = 9.98654469592338 | erot = 11.0178490698024 | epot = -70.937830474285 | etot = -49.9334367085592 +529000 ekin = 10.1029539601439 | erot = 11.4811633033496 | epot = -71.5175539766437 | etot = -49.9334367131502 +530000 ekin = 10.1138818470412 | erot = 11.9216268521526 | epot = -71.9689454159113 | etot = -49.9334367167174 +531000 ekin = 10.009768376633 | erot = 12.2946121702543 | epot = -72.2378172656133 | etot = -49.933436718726 +532000 ekin = 9.79306563777554 | erot = 12.5680717027124 | epot = -72.2945740593142 | etot = -49.9334367188263 +533000 ekin = 9.47905160959907 | erot = 12.7267270062226 | epot = -72.1392153328171 | etot = -49.9334367169954 +534000 ekin = 9.09480598113199 | erot = 12.7731458504705 | epot = -71.8013885451888 | etot = -49.9334367135863 +535000 ekin = 8.67621596356743 | erot = 12.725246773648 | epot = -71.3348994464545 | etot = -49.9334367092391 +536000 ekin = 8.26347380199202 | erot = 12.6111100069009 | epot = -70.808020513579 | etot = -49.9334367046861 +537000 ekin = 7.8959905961062 | erot = 12.4628737027919 | epot = -70.2923009994712 | etot = -49.933436700573 +538000 ekin = 7.60773288315974 | erot = 12.3114435936331 | epot = -69.8526131741348 | etot = -49.933436697342 +539000 ekin = 7.42371159250873 | erot = 12.1829376490021 | epot = -69.5400859367383 | etot = -49.9334366952274 +540000 ekin = 7.35791077724687 | erot = 12.0968490256268 | epot = -69.3881964971777 | etot = -49.933436694304 +541000 ekin = 7.41256804382714 | erot = 12.0653576080474 | epot = -69.4113623464303 | etot = -49.9334366945558 +542000 ekin = 7.57853605040992 | erot = 12.0931906687774 | epot = -69.6051634151016 | etot = -49.9334366959142 +543000 ekin = 7.83646941911308 | erot = 12.1777647790372 | epot = -69.9476708963917 | etot = -49.9334366982414 +544000 ekin = 8.15871763039278 | erot = 12.3097728230818 | epot = -70.4019271547725 | etot = -49.9334367012979 +545000 ekin = 8.51194808021862 | erot = 12.4746658403755 | epot = -70.9200506252934 | etot = -49.9334367046993 +546000 ekin = 8.8605554298828 | erot = 12.6554193667532 | epot = -71.4494115045595 | etot = -49.9334367079235 +547000 ekin = 9.17075161999858 | erot = 12.8364725166206 | epot = -71.9406608470137 | etot = -49.9334367103946 +548000 ekin = 9.41490179012599 | erot = 13.0079503310952 | epot = -72.3562888328661 | etot = -49.9334367116449 +549000 ekin = 9.57534656746483 | erot = 13.1686979374105 | epot = -72.6774812163388 | etot = -49.9334367114634 +550000 ekin = 9.64686209048007 | erot = 13.3267810142535 | epot = -72.9070798147103 | etot = -49.9334367099767 +551000 ekin = 9.63715286761366 | erot = 13.4970109715298 | epot = -73.0676005467461 | etot = -49.9334367076027 +552000 ekin = 9.56521103056892 | erot = 13.6962041250842 | epot = -73.1948518605964 | etot = -49.9334367049433 +553000 ekin = 9.45778037494705 | erot = 13.9376030903696 | epot = -73.328820167963 | etot = -49.9334367026464 +554000 ekin = 9.34444856540419 | erot = 14.2259329985704 | epot = -73.5038182652631 | etot = -49.9334367012885 +555000 ekin = 9.25213586068647 | erot = 14.554187341061 | epot = -73.739759903013 | etot = -49.9334367012655 +556000 ekin = 9.19999740124744 | erot = 14.9027731790121 | epot = -74.0362072829663 | etot = -49.9334367027067 +557000 ekin = 9.19858106847623 | erot = 15.2418626002227 | epot = -74.3738803739402 | etot = -49.9334367052413 +558000 ekin = 9.24425546373156 | erot = 15.533160676273 | epot = -74.7108528491238 | etot = -49.9334367091192 +559000 ekin = 9.31861665860527 | erot = 15.7359099530683 | epot = -74.9879633247355 | etot = -49.9334367130619 +560000 ekin = 9.39695059709786 | erot = 15.8150009569878 | epot = -75.1453882704714 | etot = -49.9334367163857 +561000 ekin = 9.45314011700227 | erot = 15.7467098708858 | epot = -75.1332867063792 | etot = -49.9334367184911 +562000 ekin = 9.46443250758529 | erot = 15.5232568984784 | epot = -74.9211261250191 | etot = -49.9334367189554 +563000 ekin = 9.41516469943674 | erot = 15.1567249816826 | epot = -74.5053263982394 | etot = -49.9334367171201 +564000 ekin = 9.2988962721603 | erot = 14.679911962652 | epot = -73.912244948898 | etot = -49.9334367140856 +565000 ekin = 9.11880310151717 | erot = 14.1400031739803 | epot = -73.1922429852183 | etot = -49.9334367097209 +566000 ekin = 8.88664822048603 | erot = 13.5965040768085 | epot = -72.4165890018559 | etot = -49.9334367045614 +567000 ekin = 8.62095363305963 | erot = 13.1147978259198 | epot = -71.669188158177 | etot = -49.9334366991976 +568000 ekin = 8.34502941995043 | erot = 12.7577046249881 | epot = -71.0361707402981 | etot = -49.9334366953595 +569000 ekin = 8.08308251282 | erot = 12.5716587303351 | epot = -70.5881779352045 | etot = -49.9334366920495 +570000 ekin = 7.85931792269072 | erot = 12.5845592067786 | epot = -70.3773138203158 | etot = -49.9334366908465 +571000 ekin = 7.69515957546865 | erot = 12.7948834197769 | epot = -70.4234796877068 | etot = -49.9334366924613 +572000 ekin = 7.60396111741565 | erot = 13.1643540858181 | epot = -70.7017519004431 | etot = -49.9334366972093 +573000 ekin = 7.58730164850477 | erot = 13.6192730323247 | epot = -71.1400113849128 | etot = -49.9334367040834 +574000 ekin = 7.63520361153434 | erot = 14.0643105452094 | epot = -71.6329508680247 | etot = -49.933436711281 +575000 ekin = 7.73080156106132 | erot = 14.404463219706 | epot = -72.0687014975707 | etot = -49.9334367168034 +576000 ekin = 7.85689248431528 | erot = 14.5664691504383 | epot = -72.3567983545794 | etot = -49.9334367198259 +577000 ekin = 8.00091593729851 | erot = 14.5094673832397 | epot = -72.4438200405807 | etot = -49.9334367200425 +578000 ekin = 8.15665258261498 | erot = 14.2276209559758 | epot = -72.3177102566093 | etot = -49.9334367180185 +579000 ekin = 8.3230672805737 | erot = 13.7443245549161 | epot = -72.0008285501224 | etot = -49.9334367146326 +580000 ekin = 8.50340996044298 | erot = 13.1029754975957 | epot = -71.5398221682012 | etot = -49.9334367101625 +581000 ekin = 8.70208311700319 | erot = 12.3569061227087 | epot = -70.9924259462229 | etot = -49.933436706511 +582000 ekin = 8.91777039447199 | erot = 11.5600287828267 | epot = -70.4112358805434 | etot = -49.9334367032448 +583000 ekin = 9.14731913957018 | erot = 10.7633073833908 | epot = -69.8440632235177 | etot = -49.9334367005567 +584000 ekin = 9.38577210814637 | erot = 10.0114551308019 | epot = -69.3306639375173 | etot = -49.9334366985691 +585000 ekin = 9.62647735599204 | erot = 9.34056459161516 | epot = -68.9004786449768 | etot = -49.9334366973696 +586000 ekin = 9.86132138676436 | erot = 8.77626879101596 | epot = -68.5710268748042 | etot = -49.9334366970239 +587000 ekin = 10.0810752649587 | erot = 8.33235621298659 | epot = -68.3468681754879 | etot = -49.9334366975425 +588000 ekin = 10.2759188426479 | erot = 8.01010405478541 | epot = -68.2194595962795 | etot = -49.9334366988462 +589000 ekin = 10.43624228336 | erot = 7.79886753304834 | epot = -68.168546517119 | etot = -49.9334367007106 +590000 ekin = 10.5537937400067 | erot = 7.67891225367106 | epot = -68.1661426964501 | etot = -49.9334367027724 +591000 ekin = 10.6230840083969 | erot = 7.62453842355608 | epot = -68.1810591364585 | etot = -49.9334367045055 +592000 ekin = 10.6427223551157 | erot = 7.61008622174455 | epot = -68.1862452824154 | etot = -49.9334367055552 +593000 ekin = 10.6162293457351 | erot = 7.61530634627727 | epot = -68.1649723976566 | etot = -49.9334367056442 +594000 ekin = 10.5518689631683 | erot = 7.62911861510402 | epot = -68.1144242830922 | etot = -49.93343670482 +595000 ekin = 10.4613549146823 | erot = 7.650415752318 | epot = -68.0452073703874 | etot = -49.933436703387 +596000 ekin = 10.3577397595494 | erot = 7.68597457794617 | epot = -67.9771510392671 | etot = -49.9334367017716 +597000 ekin = 10.2530110984654 | erot = 7.74702054973694 | epot = -67.9334683485737 | etot = -49.9334367003713 +598000 ekin = 10.1558396073476 | erot = 7.84502642243173 | epot = -67.9343027292742 | etot = -49.9334366994949 +599000 ekin = 10.0716456764075 | erot = 7.98815266721895 | epot = -67.9932350426329 | etot = -49.9334366990064 +600000 ekin = 10.0026338981048 | erot = 8.18253713499505 | epot = -68.1186077321048 | etot = -49.9334366990049 +601000 ekin = 9.9465416303757 | erot = 8.4316149653268 | epot = -68.3115932944627 | etot = -49.9334366987602 +602000 ekin = 9.90213772018176 | erot = 8.73434308375233 | epot = -68.569917503502 | etot = -49.9334366995679 +603000 ekin = 9.86461425681278 | erot = 9.08804689167329 | epot = -68.8860978487964 | etot = -49.9334367003103 +604000 ekin = 9.82582394717072 | erot = 9.49104521651916 | epot = -69.2503058646016 | etot = -49.9334367009117 +605000 ekin = 9.77966552475125 | erot = 9.9415333824285 | epot = -69.6546356086235 | etot = -49.9334367014437 +606000 ekin = 9.72222592517299 | erot = 10.436343641288 | epot = -70.0920062686126 | etot = -49.9334367021516 +607000 ekin = 9.65083110473504 | erot = 10.9682113934829 | epot = -70.5524792017389 | etot = -49.933436703521 +608000 ekin = 9.56210695279333 | erot = 11.5218646669735 | epot = -71.0174083255685 | etot = -49.9334367058017 +609000 ekin = 9.44922522117037 | erot = 12.0704423054806 | epot = -71.4531042366018 | etot = -49.9334367099509 +610000 ekin = 9.30054046556791 | erot = 12.5719096406634 | epot = -71.8058868203983 | etot = -49.9334367141669 +611000 ekin = 9.09998277424836 | erot = 12.9832358346057 | epot = -72.0166553266324 | etot = -49.9334367177783 +612000 ekin = 8.83381798259864 | erot = 13.2691152694793 | epot = -72.0363699714124 | etot = -49.9334367193345 +613000 ekin = 8.49783282731314 | erot = 13.414589684441 | epot = -71.8458592296283 | etot = -49.9334367178742 +614000 ekin = 8.10282385727302 | erot = 13.4329804231671 | epot = -71.4692409939147 | etot = -49.9334367134746 +615000 ekin = 7.67548430528516 | erot = 13.3639670456124 | epot = -70.9728880581183 | etot = -49.9334367072208 +616000 ekin = 7.25407898481442 | erot = 13.262840089535 | epot = -70.4503557749773 | etot = -49.9334367006279 +617000 ekin = 6.88089060447721 | erot = 13.1866181608887 | epot = -70.0009454603655 | etot = -49.9334366949995 +618000 ekin = 6.59435266196333 | erot = 13.1829361442925 | epot = -69.7107254973559 | etot = -49.9334366911 +619000 ekin = 6.42302569827092 | erot = 13.2842954579373 | epot = -69.6407578453999 | etot = -49.9334366891917 +620000 ekin = 6.38233280983342 | erot = 13.5068914944185 | epot = -69.8226609933339 | etot = -49.9334366890821 +621000 ekin = 6.47407410483647 | erot = 13.8532244874395 | epot = -70.2607352827156 | etot = -49.9334366904396 +622000 ekin = 6.68823289727533 | erot = 14.3148945806224 | epot = -70.9365641707564 | etot = -49.9334366928586 +623000 ekin = 7.00613993426487 | erot = 14.8751185926057 | epot = -71.8146952230231 | etot = -49.9334366961525 +624000 ekin = 7.40369975383096 | erot = 15.5093236026734 | epot = -72.8464600565627 | etot = -49.9334367000584 +625000 ekin = 7.85341892223183 | erot = 16.1852180464119 | epot = -73.9720736735381 | etot = -49.9334367048943 +626000 ekin = 8.3247191464959 | erot = 16.8599319289476 | epot = -75.1180877863636 | etot = -49.9334367109201 +627000 ekin = 8.78345982127621 | erot = 17.4776172005326 | epot = -76.1945137397578 | etot = -49.933436717949 +628000 ekin = 9.19295493480404 | erot = 17.9720241171089 | epot = -77.098415776807 | etot = -49.9334367248941 +629000 ekin = 9.51863748532577 | erot = 18.277577695659 | epot = -77.7296519108455 | etot = -49.9334367298608 +630000 ekin = 9.73601789211593 | erot = 18.3475811088937 | epot = -78.0170357280482 | etot = -49.9334367270385 +631000 ekin = 9.84717031281614 | erot = 18.1774007977026 | epot = -77.9580078353464 | etot = -49.9334367248276 +632000 ekin = 9.86514165733081 | erot = 17.7977961670695 | epot = -77.5963745439655 | etot = -49.9334367195651 +633000 ekin = 9.80741211217903 | erot = 17.2626321533498 | epot = -77.0034809786532 | etot = -49.9334367131244 +634000 ekin = 9.69704834103309 | erot = 16.6375206673787 | epot = -76.2680057157435 | etot = -49.9334367073317 +635000 ekin = 9.55480062391363 | erot = 15.9824182747172 | epot = -75.4706556018311 | etot = -49.9334367032003 +636000 ekin = 9.39443376917515 | erot = 15.3418801349166 | epot = -74.6697506049049 | etot = -49.9334367008132 +637000 ekin = 9.22207208580399 | erot = 14.7441119803263 | epot = -73.8996207657959 | etot = -49.9334366996656 +638000 ekin = 9.03836092904166 | erot = 14.2055872728542 | epot = -73.1773849009799 | etot = -49.9334366990841 +639000 ekin = 8.8417163270326 | erot = 13.7372137345686 | epot = -72.5123667601041 | etot = -49.9334366985029 +640000 ekin = 8.63137043882056 | erot = 13.349384650894 | epot = -71.9141917872882 | etot = -49.9334366975736 +641000 ekin = 8.40954916880241 | erot = 13.0548513789787 | epot = -71.3978372439612 | etot = -49.9334366961801 +642000 ekin = 8.18255898209297 | erot = 12.8693803232604 | epot = -70.9853759997537 | etot = -49.9334366944003 +643000 ekin = 7.96078880308601 | erot = 12.8106076124347 | epot = -70.704833107984 | etot = -49.9334366924633 +644000 ekin = 7.75858397891552 | erot = 12.8950460234403 | epot = -70.5870666930887 | etot = -49.933436690733 +645000 ekin = 7.59153605354468 | erot = 13.1346881329385 | epot = -70.6596608761689 | etot = -49.9334366896857 +646000 ekin = 7.47142193123396 | erot = 13.5357483886143 | epot = -70.9406070094471 | etot = -49.9334366895989 +647000 ekin = 7.40688255491842 | erot = 14.0938074621893 | epot = -71.4341267079668 | etot = -49.9334366908591 +648000 ekin = 7.3947726178549 | erot = 14.7853448582563 | epot = -72.1135541745222 | etot = -49.9334366984109 +649000 ekin = 7.4121514857368 | erot = 15.5579695688721 | epot = -72.9035577587517 | etot = -49.9334367041428 +650000 ekin = 7.43748369392265 | erot = 16.3522656883523 | epot = -73.7231860927432 | etot = -49.9334367104683 +651000 ekin = 7.44712966937429 | erot = 17.1032791639312 | epot = -74.483845549307 | etot = -49.9334367160015 +652000 ekin = 7.42218365699006 | erot = 17.7519733432185 | epot = -75.1075937196553 | etot = -49.9334367194467 +653000 ekin = 7.35498154078593 | erot = 18.2566315884541 | epot = -75.5450498494635 | etot = -49.9334367202235 +654000 ekin = 7.25177127174499 | erot = 18.5983433686537 | epot = -75.7835513591201 | etot = -49.9334367187214 +655000 ekin = 7.13014467423054 | erot = 18.7785589482614 | epot = -75.8421403384621 | etot = -49.9334367159702 +656000 ekin = 7.01280585613053 | erot = 18.8114986913181 | epot = -75.7577412604568 | etot = -49.9334367130081 +657000 ekin = 6.92098821820217 | erot = 18.7164621309277 | epot = -75.5708870595781 | etot = -49.9334367104482 +658000 ekin = 6.87020252995195 | erot = 18.5133762497965 | epot = -75.3170154881844 | etot = -49.9334367084359 +659000 ekin = 6.86904868072255 | erot = 18.2216228321915 | epot = -75.024108219778 | etot = -49.9334367068639 +660000 ekin = 6.92024406128872 | erot = 17.8601865758754 | epot = -74.7138673427793 | etot = -49.9334367056152 +661000 ekin = 7.02250789860384 | erot = 17.4471787300407 | epot = -74.403123333353 | etot = -49.9334367047085 +662000 ekin = 7.17216566235826 | erot = 16.997819455819 | epot = -74.1034218225085 | etot = -49.9334367043312 +663000 ekin = 7.36379572139497 | erot = 16.5210347160605 | epot = -73.8182671422448 | etot = -49.9334367047893 +664000 ekin = 7.58974310930137 | erot = 16.0157458208117 | epot = -73.5389256364462 | etot = -49.9334367063331 +665000 ekin = 7.83889852381459 | erot = 15.4688426538688 | epot = -73.2411778865903 | etot = -49.9334367089069 +666000 ekin = 8.0956981591569 | erot = 14.857404004623 | epot = -72.8865388757095 | etot = -49.9334367119296 +667000 ekin = 8.34047460991738 | erot = 14.1568873290818 | epot = -72.430798653333 | etot = -49.9334367143339 +668000 ekin = 8.55167804703958 | erot = 13.35392315052 | epot = -71.8390379125689 | etot = -49.9334367150093 +669000 ekin = 8.70925293287165 | erot = 12.4582854454463 | epot = -71.1009750917497 | etot = -49.9334367134317 +670000 ekin = 8.79758177059105 | erot = 11.507208047482 | epot = -70.2382265280529 | etot = -49.9334367099799 +671000 ekin = 8.80682970149581 | erot = 10.5590297337004 | epot = -69.2992961408452 | etot = -49.933436705649 +672000 ekin = 8.73288275169812 | erot = 9.67972128078157 | epot = -68.3460407339062 | etot = -49.9334367014265 +673000 ekin = 8.57696192208772 | erot = 8.92953158888941 | epot = -67.4399302088216 | etot = -49.9334366978444 +674000 ekin = 8.3456407146255 | erot = 8.35517289124257 | epot = -66.6342503008242 | etot = -49.9334366949561 +675000 ekin = 8.05103177964263 | erot = 7.98833216297783 | epot = -65.9728006352139 | etot = -49.9334366925934 +676000 ekin = 7.71040082008774 | erot = 7.84792602077044 | epot = -65.4917635314901 | etot = -49.933436690632 +677000 ekin = 7.34474807573115 | erot = 7.94294820983828 | epot = -65.2211329746846 | etot = -49.9334366891152 +678000 ekin = 6.97652326979307 | erot = 8.27395942576396 | epot = -65.1839193837997 | etot = -49.9334366882426 +679000 ekin = 6.62703502446414 | erot = 8.8326449184761 | epot = -65.3931166312654 | etot = -49.9334366883252 +680000 ekin = 6.31408234073432 | erot = 9.59961963397869 | epot = -65.847138664448 | etot = -49.933436689735 +681000 ekin = 6.05007024087303 | erot = 10.540924973532 | epot = -66.5244319072614 | etot = -49.9334366928563 +682000 ekin = 5.84069686108073 | erot = 11.6040232365966 | epot = -67.3781567956329 | etot = -49.9334366979556 +683000 ekin = 5.68441215091699 | erot = 12.7150399581897 | epot = -68.3328888140272 | etot = -49.9334367049205 +684000 ekin = 5.57317083684405 | erot = 13.7803400925259 | epot = -69.2869476423183 | etot = -49.9334367129484 +685000 ekin = 5.49512330338869 | erot = 14.6959075813889 | epot = -70.1244676052265 | etot = -49.9334367204489 +686000 ekin = 5.43923671974787 | erot = 15.3654260750172 | epot = -70.738099520247 | etot = -49.9334367254819 +687000 ekin = 5.40037584531758 | erot = 15.7221888729605 | epot = -71.0560014449615 | etot = -49.9334367266834 +688000 ekin = 5.38224990758678 | erot = 15.7449830268383 | epot = -71.0606696584497 | etot = -49.9334367240246 +689000 ekin = 5.39639776098925 | erot = 15.4596385607517 | epot = -70.7894730404996 | etot = -49.9334367187586 +690000 ekin = 5.45787871142683 | erot = 14.9262956798774 | epot = -70.3176111039093 | etot = -49.9334367126051 +691000 ekin = 5.58031564626177 | erot = 14.2204427976204 | epot = -69.7341951507951 | etot = -49.9334367069129 +692000 ekin = 5.77268021073002 | erot = 13.4168709009498 | epot = -69.1229878131825 | etot = -49.9334367015026 +693000 ekin = 6.03848572884837 | erot = 12.5833910058039 | epot = -68.5553134331519 | etot = -49.9334366984996 +694000 ekin = 6.37471136517893 | erot = 11.7714633112457 | epot = -68.0796113729362 | etot = -49.9334366965116 +695000 ekin = 6.77415007784378 | erot = 11.0181330990357 | epot = -67.7257198722643 | etot = -49.9334366953848 +696000 ekin = 7.22672456195984 | erot = 10.3500991256959 | epot = -67.5102603826877 | etot = -49.933436695032 +697000 ekin = 7.71965128594451 | erot = 9.78480932554604 | epot = -67.4378973069032 | etot = -49.9334366954126 +698000 ekin = 8.23736470664202 | erot = 9.33123654406466 | epot = -67.5020379471977 | etot = -49.9334366964911 +699000 ekin = 8.76153382967204 | erot = 8.99061023092158 | epot = -67.6855807587833 | etot = -49.9334366981897 +700000 ekin = 9.27152159730681 | erot = 8.75737705400505 | epot = -67.9623353516544 | etot = -49.9334367003426 +701000 ekin = 9.74214098365044 | erot = 8.61946007697759 | epot = -68.295037764125 | etot = -49.9334367034969 +702000 ekin = 10.1452112686422 | erot = 8.55928312126094 | epot = -68.6379310960345 | etot = -49.9334367061313 +703000 ekin = 10.4587930030187 | erot = 8.55974434423407 | epot = -68.9519740552635 | etot = -49.9334367080107 +704000 ekin = 10.6678411441443 | erot = 8.60820420735217 | epot = -69.2094820602022 | etot = -49.9334367087057 +705000 ekin = 10.7665498375203 | erot = 8.70023426618484 | epot = -69.4002208117645 | etot = -49.9334367080594 +706000 ekin = 10.7588048077098 | erot = 8.84126944079394 | epot = -69.5335109547929 | etot = -49.9334367062891 +707000 ekin = 10.656448369005 | erot = 9.04518277454851 | epot = -69.6350678474683 | etot = -49.9334367039148 +708000 ekin = 10.4759748101243 | erot = 9.33018435435574 | epot = -69.7395958660221 | etot = -49.933436701542 +709000 ekin = 10.2349383724224 | erot = 9.71377701826114 | epot = -69.8821520902998 | etot = -49.9334366996162 +710000 ekin = 9.94939019044299 | erot = 10.2088106033416 | epot = -70.0916374920833 | etot = -49.9334366982987 +711000 ekin = 9.63303801877551 | erot = 10.8217465783871 | epot = -70.3882212946687 | etot = -49.9334366975061 +712000 ekin = 9.29790597030378 | erot = 11.5527669205594 | epot = -70.7841095879538 | etot = -49.9334366970907 +713000 ekin = 8.95557547302581 | erot = 12.396350487225 | epot = -71.2853626572583 | etot = -49.9334366970075 +714000 ekin = 8.61797359535847 | erot = 13.3409900927992 | epot = -71.8924003855459 | etot = -49.9334366973882 +715000 ekin = 8.29712952352225 | erot = 14.3676387565191 | epot = -72.598204978531 | etot = -49.9334366984896 +716000 ekin = 8.00398725897341 | erot = 15.4475133378671 | epot = -73.3849372973991 | etot = -49.9334367005586 +717000 ekin = 7.74683519039089 | erot = 16.540452685342 | epot = -74.2207245793767 | etot = -49.9334367036438 +718000 ekin = 7.52982507895108 | erot = 17.5950557077009 | epot = -75.0583174945533 | etot = -49.9334367079013 +719000 ekin = 7.35243516417203 | erot = 18.5497013193585 | epot = -75.8355731961808 | etot = -49.9334367126502 +720000 ekin = 7.21118318115014 | erot = 19.3392479277128 | epot = -76.4838678260512 | etot = -49.9334367171883 +721000 ekin = 7.10169759019296 | erot = 19.9036057066974 | epot = -76.9387400177134 | etot = -49.9334367208231 +722000 ekin = 7.02044686316244 | erot = 20.1972584111975 | epot = -77.151141996746 | etot = -49.933436722386 +723000 ekin = 6.96887965462612 | erot = 20.1990914032774 | epot = -77.1014077792934 | etot = -49.9334367213898 +724000 ekin = 6.95516719900633 | erot = 19.9185959406872 | epot = -76.8071998576283 | etot = -49.9334367179348 +725000 ekin = 6.99328744827875 | erot = 19.3950419522114 | epot = -76.3217661132555 | etot = -49.9334367127653 +726000 ekin = 7.0998457243209 | erot = 18.6900231618682 | epot = -75.723305593142 | etot = -49.9334367069529 +727000 ekin = 7.28975977543076 | erot = 17.8763690650735 | epot = -75.099565542019 | etot = -49.9334367015148 +728000 ekin = 7.57226569415553 | erot = 17.0272912652274 | epot = -74.5329936565488 | etot = -49.9334366971659 +729000 ekin = 7.94819326092055 | erot = 16.2083660376543 | epot = -74.0899959928354 | etot = -49.9334366942605 +730000 ekin = 8.40885783971974 | erot = 15.4730324367712 | epot = -73.8153269693387 | etot = -49.9334366928478 +731000 ekin = 8.93653983554197 | erot = 14.8609748015031 | epot = -73.730951329818 | etot = -49.9334366927729 +732000 ekin = 9.50625303474118 | erot = 14.3982952548988 | epot = -73.83798498343 | etot = -49.9334366937901 +733000 ekin = 10.0882454135359 | erot = 14.0984617274916 | epot = -74.1201438366822 | etot = -49.9334366956548 +734000 ekin = 10.650584604927 | erot = 13.9633900359381 | epot = -74.5474113390306 | etot = -49.9334366981656 +735000 ekin = 11.1614098846027 | erot = 13.984540795035 | epot = -75.0793873807643 | etot = -49.9334367011267 +736000 ekin = 11.5908641045064 | erot = 14.1443786489916 | epot = -75.668679457787 | etot = -49.933436704289 +737000 ekin = 11.9130267999457 | erot = 14.4186949533298 | epot = -76.2651584605726 | etot = -49.9334367072972 +738000 ekin = 12.1081074328814 | erot = 14.7799937728996 | epot = -76.8215379155122 | etot = -49.9334367097312 +739000 ekin = 12.1647528301869 | erot = 15.2014921459762 | epot = -77.2996816873864 | etot = -49.9334367112233 +740000 ekin = 12.0818547627498 | erot = 15.6606440164826 | epot = -77.6759354908383 | etot = -49.9334367116059 +741000 ekin = 11.8690601673902 | erot = 16.1409035861541 | epot = -77.9434004645535 | etot = -49.9334367110093 +742000 ekin = 11.5454682620885 | erot = 16.6309355138724 | epot = -78.1098404858044 | etot = -49.9334367098434 +743000 ekin = 11.1366225378549 | erot = 17.1214741632573 | epot = -78.1915334097811 | etot = -49.933436708669 +744000 ekin = 10.6705301542887 | erot = 17.6010237792036 | epot = -78.2049906414934 | etot = -49.9334367080012 +745000 ekin = 10.1737520698012 | erot = 18.0520929498985 | epot = -78.1592817278441 | etot = -49.9334367081444 +746000 ekin = 9.66850131293643 | erot = 18.449485732024 | epot = -78.051423754061 | etot = -49.9334367091005 +747000 ekin = 9.17126973094193 | erot = 18.7614465752673 | epot = -77.8661530167956 | etot = -49.9334367105864 +748000 ekin = 8.69297393779132 | erot = 18.9537281304379 | epot = -77.5801387803998 | etot = -49.9334367121705 +749000 ekin = 8.2401685894299 | erot = 18.9943262074662 | epot = -77.1679315102766 | etot = -49.9334367133805 +750000 ekin = 7.81665899721376 | erot = 18.8585564741543 | epot = -76.6086521852683 | etot = -49.9334367139002 +751000 ekin = 7.42490357424127 | erot = 18.5327488586229 | epot = -75.8910891464749 | etot = -49.9334367136107 +752000 ekin = 7.0668899205975 | erot = 18.0154570967688 | epot = -75.0157837299276 | etot = -49.9334367125613 +753000 ekin = 6.74450512428241 | erot = 17.3167499793819 | epot = -73.9946918145492 | etot = -49.9334367108849 +754000 ekin = 6.45964482990575 | erot = 16.4564830608885 | epot = -72.8495645995073 | etot = -49.9334367087131 +755000 ekin = 6.21433593464322 | erot = 15.4623891983789 | epot = -71.6101618391666 | etot = -49.9334367061446 +756000 ekin = 6.01102239393746 | erot = 14.3683296042486 | epot = -70.3127887014469 | etot = -49.9334367032609 +757000 ekin = 5.85298993006189 | erot = 13.2131589079683 | epot = -68.9995855380067 | etot = -49.9334366999765 +758000 ekin = 5.74477587277021 | erot = 12.0391225470957 | epot = -67.7173351165055 | etot = -49.9334366966396 +759000 ekin = 5.6919206485601 | erot = 10.8875839736568 | epot = -66.5129413158661 | etot = -49.9334366936492 +760000 ekin = 5.70117453951192 | erot = 9.79576401873154 | epot = -65.4303752491845 | etot = -49.933436690941 +761000 ekin = 5.78056045501877 | erot = 8.79564789209313 | epot = -64.5096450357696 | etot = -49.9334366886577 +762000 ekin = 5.93878225205486 | erot = 7.91237636476892 | epot = -63.7845953037258 | etot = -49.933436686902 +763000 ekin = 6.184361727704 | erot = 7.1634643452067 | epot = -63.2812627586552 | etot = -49.9334366857445 +764000 ekin = 6.52454675158088 | erot = 6.558765602944 | epot = -63.0167490397578 | etot = -49.9334366852329 +765000 ekin = 6.96404799952946 | erot = 6.10094289765019 | epot = -62.9984275825846 | etot = -49.9334366854049 +766000 ekin = 7.50369090323985 | erot = 5.78618752615102 | epot = -63.2233151156869 | etot = -49.933436686296 +767000 ekin = 8.13911242240163 | erot = 5.60500996902239 | epot = -63.677559079358 | etot = -49.933436687934 +768000 ekin = 8.85968786579912 | erot = 5.54304366995803 | epot = -64.3361682260661 | etot = -49.9334366903089 +769000 ekin = 9.64793234051338 | erot = 5.58192554390406 | epot = -65.1632945777656 | etot = -49.9334366933482 +770000 ekin = 10.4796582496206 | erot = 5.70040197417724 | epot = -66.1134969206841 | etot = -49.9334366968863 +771000 ekin = 11.3236336971393 | erot = 5.87607544107201 | epot = -67.1331458395446 | etot = -49.9334367013334 +772000 ekin = 12.1386957384452 | erot = 6.08706480595257 | epot = -68.1591972497757 | etot = -49.933436705378 +773000 ekin = 12.8870213668035 | erot = 6.3115151369007 | epot = -69.131973212649 | etot = -49.9334367089447 +774000 ekin = 13.5351523878293 | erot = 6.53122680628966 | epot = -69.9998159057768 | etot = -49.9334367116578 +775000 ekin = 14.0571973921013 | erot = 6.73342010745862 | epot = -70.7240542128422 | etot = -49.9334367132823 +776000 ekin = 14.4375527090477 | erot = 6.91134875337371 | epot = -71.2823381762118 | etot = -49.9334367137904 +777000 ekin = 14.6717866848938 | erot = 7.06376577932791 | epot = -71.6689891775945 | etot = -49.9334367133728 +778000 ekin = 14.7653808591766 | erot = 7.19344155381815 | epot = -71.8922591253731 | etot = -49.9334367123783 +779000 ekin = 14.7306938551211 | erot = 7.30529771892011 | epot = -71.9694282852216 | etot = -49.9334367111803 +780000 ekin = 14.5832545303532 | erot = 7.40496111451423 | epot = -71.9216523548738 | etot = -49.9334367100064 +781000 ekin = 14.3388697348004 | erot = 7.49845716253915 | epot = -71.7707636061857 | etot = -49.9334367088461 +782000 ekin = 14.0126322371063 | erot = 7.5932158675189 | epot = -71.5392848121174 | etot = -49.9334367074922 +783000 ekin = 13.6198123291935 | erot = 7.69972925716781 | epot = -71.2529782920828 | etot = -49.9334367057216 +784000 ekin = 13.1775031486146 | erot = 7.83255954697248 | epot = -70.9434993990781 | etot = -49.9334367034911 +785000 ekin = 12.7055342141572 | erot = 8.00936494242475 | epot = -70.6483358576599 | etot = -49.9334367010779 +786000 ekin = 12.2248371391502 | erot = 8.24851507752028 | epot = -70.406788915635 | etot = -49.9334366989645 +787000 ekin = 11.755534291358 | erot = 8.56369046302 | epot = -70.2526614520703 | etot = -49.9334366976922 +788000 ekin = 11.3126236422326 | erot = 8.96026774252352 | epot = -70.2063280823597 | etot = -49.9334366976035 +789000 ekin = 10.9031119971908 | erot = 9.43314525721006 | epot = -70.2696939531076 | etot = -49.9334366987068 +790000 ekin = 10.5250635297227 | erot = 9.96753484561177 | epot = -70.426035076003 | etot = -49.9334367006685 +791000 ekin = 10.169133164058 | erot = 10.5422631474155 | epot = -70.6448330144385 | etot = -49.9334367029649 +792000 ekin = 9.8220583923131 | erot = 11.134119039239 | epot = -70.8896141366244 | etot = -49.9334367050724 +793000 ekin = 9.47084478060325 | erot = 11.7217151485211 | epot = -71.12599663574 | etot = -49.9334367066157 +794000 ekin = 9.10632235967327 | erot = 12.2880425702251 | epot = -71.3278016373417 | etot = -49.9334367074434 +795000 ekin = 8.72525787163131 | erot = 12.8212831281949 | epot = -71.4799777072782 | etot = -49.9334367074519 +796000 ekin = 8.33088740355773 | erot = 13.3158307220539 | epot = -71.5801548323503 | etot = -49.9334367067387 +797000 ekin = 7.93221366074849 | erot = 13.77250193296 | epot = -71.6381522991362 | etot = -49.9334367054277 +798000 ekin = 7.54257513542632 | erot = 14.1976537464586 | epot = -71.6736655855944 | etot = -49.9334367037095 +799000 ekin = 7.1778119415626 | erot = 14.6018729764978 | epot = -71.7131216199232 | etot = -49.9334367018628 +800000 ekin = 6.85418083671326 | erot = 14.9975945326855 | epot = -71.7852120695717 | etot = -49.933436700173 +801000 ekin = 6.5859278756148 | erot = 15.3953862375432 | epot = -71.9147508125563 | etot = -49.9334366993983 +802000 ekin = 6.38182484896285 | erot = 15.7994624724845 | epot = -72.1147240206018 | etot = -49.9334366991545 +803000 ekin = 6.24578962495445 | erot = 16.2061575172355 | epot = -72.3853838428301 | etot = -49.9334367006401 +804000 ekin = 6.17330996107723 | erot = 16.5988082574921 | epot = -72.7055549223796 | etot = -49.9334367038102 +805000 ekin = 6.15098228407021 | erot = 16.9456603305968 | epot = -73.030079322638 | etot = -49.933436707971 +806000 ekin = 6.15947173678508 | erot = 17.2044656438724 | epot = -73.2973740932005 | etot = -49.933436712543 +807000 ekin = 6.17750077533474 | erot = 17.328774957995 | epot = -73.4397124498699 | etot = -49.9334367165402 +808000 ekin = 6.18647751304708 | erot = 17.2774290380561 | epot = -73.3973432700816 | etot = -49.9334367189784 +809000 ekin = 6.17461069457154 | erot = 17.0246492196236 | epot = -73.1326966333926 | etot = -49.9334367191974 +810000 ekin = 6.13919982891883 | erot = 16.5673936174243 | epot = -72.6400301634387 | etot = -49.9334367170956 +811000 ekin = 6.08590405435883 | erot = 15.9262499110281 | epot = -71.9455906786333 | etot = -49.9334367132464 +812000 ekin = 6.02727840092083 | erot = 15.1427857224991 | epot = -71.1035008315788 | etot = -49.9334367081589 +813000 ekin = 5.97994559151117 | erot = 14.2732350595732 | epot = -70.1866173539912 | etot = -49.9334367029068 +814000 ekin = 5.9601940708668 | erot = 13.3776408792751 | epot = -69.2712716483263 | etot = -49.9334366981844 +815000 ekin = 5.98147951154202 | erot = 12.5120766104657 | epot = -68.4269928163856 | etot = -49.9334366943779 +816000 ekin = 6.05315781462583 | erot = 11.723826296871 | epot = -67.7104208031119 | etot = -49.9334366916151 +817000 ekin = 6.18015071653459 | erot = 11.0493436796451 | epot = -67.1629310860532 | etot = -49.9334366898736 +818000 ekin = 6.36343209333698 | erot = 10.5142840565584 | epot = -66.8111528388801 | etot = -49.9334366889847 +819000 ekin = 6.60007567204471 | erot = 10.133823284977 | epot = -66.6673356462673 | etot = -49.9334366892456 +820000 ekin = 6.88150211740216 | erot = 9.91159836418705 | epot = -66.7265371719911 | etot = -49.9334366904018 +821000 ekin = 7.19506666875818 | erot = 9.84129146082237 | epot = -66.9697948219979 | etot = -49.9334366924173 +822000 ekin = 7.52435980169328 | erot = 9.90716288824969 | epot = -67.3649593851487 | etot = -49.9334366952057 +823000 ekin = 7.84992228265532 | erot = 10.08516009644 | epot = -67.8685190769763 | etot = -49.933436697881 +824000 ekin = 8.15279302379501 | erot = 10.3470779177686 | epot = -68.4333076429303 | etot = -49.9334367013667 +825000 ekin = 8.413116660073 | erot = 10.6607446580977 | epot = -69.0072980228678 | etot = -49.9334367046971 +826000 ekin = 8.61249186799867 | erot = 10.9940344467054 | epot = -69.5399630220663 | etot = -49.9334367073623 +827000 ekin = 8.73743000137138 | erot = 11.3203117197338 | epot = -69.9911784300121 | etot = -49.9334367089069 +828000 ekin = 8.78189553863721 | erot = 11.6226054158541 | epot = -70.3379376635552 | etot = -49.9334367090639 +829000 ekin = 8.74900835539536 | erot = 11.8958537704359 | epot = -70.5782988336739 | etot = -49.9334367078426 +830000 ekin = 8.65139592834784 | erot = 12.1464179472968 | epot = -70.7312505811857 | etot = -49.933436705541 +831000 ekin = 8.50494277670857 | erot = 12.3857635079014 | epot = -70.8241429887888 | etot = -49.9334367041789 +832000 ekin = 8.32916055639414 | erot = 12.6288888014105 | epot = -70.891486059017 | etot = -49.9334367012124 +833000 ekin = 8.15183535332413 | erot = 12.893407900769 | epot = -70.9786799529628 | etot = -49.9334366988696 +834000 ekin = 7.99907278376721 | erot = 13.1899071856378 | epot = -71.1224166669729 | etot = -49.9334366975679 +835000 ekin = 7.89187835206051 | erot = 13.518886988671 | epot = -71.3442020382249 | etot = -49.9334366974933 +836000 ekin = 7.843885372326 | erot = 13.8699943192521 | epot = -71.6473163901779 | etot = -49.9334366985998 +837000 ekin = 7.86044932605824 | erot = 14.2233719534942 | epot = -72.0172579801885 | etot = -49.933436700636 +838000 ekin = 7.93910809389695 | erot = 14.5528008610036 | epot = -72.4253456580786 | etot = -49.9334367031781 +839000 ekin = 8.07122306545806 | erot = 14.8302605050907 | epot = -72.8349202762384 | etot = -49.9334367056896 +840000 ekin = 8.24446554245613 | erot = 15.0313446269342 | epot = -73.2092468770139 | etot = -49.9334367076236 +841000 ekin = 8.44565195540588 | erot = 15.1405292661537 | epot = -73.519617930121 | etot = -49.9334367085615 +842000 ekin = 8.66328937917652 | erot = 15.1548179229557 | epot = -73.7515440104965 | etot = -49.9334367083643 +843000 ekin = 8.88920706298556 | erot = 15.0843018301085 | epot = -73.9069456003348 | etot = -49.9334367072407 +844000 ekin = 9.11892160117401 | erot = 14.9490168367877 | epot = -74.0013751436466 | etot = -49.9334367056848 +845000 ekin = 9.35084016251588 | erot = 14.7729101071697 | epot = -74.0571869739696 | etot = -49.933436704284 +846000 ekin = 9.58480624628363 | erot = 14.5769727650674 | epot = -74.0952157148617 | etot = -49.9334367035107 +847000 ekin = 9.8206237614369 | erot = 14.3739562461313 | epot = -74.1280167111316 | etot = -49.9334367035633 +848000 ekin = 10.0570459044803 | erot = 14.1664338893114 | epot = -74.1569164981109 | etot = -49.9334367043192 +849000 ekin = 10.2914310228556 | erot = 13.9486330727968 | epot = -74.173500801075 | etot = -49.9334367054227 +850000 ekin = 10.5200017144501 | erot = 13.7110119884877 | epot = -74.1644504093867 | etot = -49.9334367064489 +851000 ekin = 10.7384803463952 | erot = 13.4455029514379 | epot = -74.1174200049113 | etot = -49.9334367070782 +852000 ekin = 10.9428323035626 | erot = 13.1491363434633 | epot = -74.0254053542589 | etot = -49.933436707233 +853000 ekin = 11.1299150795726 | erot = 12.8245768787165 | epot = -73.8879286653589 | etot = -49.9334367070697 +854000 ekin = 11.2979634934996 | erot = 12.4776173939312 | epot = -73.7090175942955 | etot = -49.9334367068647 +855000 ekin = 11.446963766486 | erot = 12.1131194458193 | epot = -73.4935199191607 | etot = -49.9334367068554 +856000 ekin = 11.5790087135869 | erot = 11.7315500672944 | epot = -73.2439954879912 | etot = -49.9334367071099 +857000 ekin = 11.6987080004869 | erot = 11.3281299265531 | epot = -72.9602746332953 | etot = -49.9334367062553 +858000 ekin = 11.8142530289385 | erot = 10.9010311211914 | epot = -72.6487208568911 | etot = -49.9334367067612 +859000 ekin = 11.9332104305785 | erot = 10.4445616965651 | epot = -72.3112088339654 | etot = -49.9334367068218 +860000 ekin = 12.0636090870968 | erot = 9.95521311091518 | epot = -71.9522589041542 | etot = -49.9334367061422 +861000 ekin = 12.2139179049763 | erot = 9.44036583172 | epot = -71.5877204413513 | etot = -49.933436704655 +862000 ekin = 12.391130281263 | erot = 8.9208765703492 | epot = -71.2454435542372 | etot = -49.933436702625 +863000 ekin = 12.598273363369 | erot = 8.42930400292008 | epot = -70.9610140669502 | etot = -49.9334367006611 +864000 ekin = 12.8318528049167 | erot = 8.00321132292829 | epot = -70.7685008274049 | etot = -49.9334366995598 +865000 ekin = 13.0802810160704 | erot = 7.67501011472909 | epot = -70.6887278307169 | etot = -49.9334366999175 +866000 ekin = 13.3258003937865 | erot = 7.46434239413089 | epot = -70.7235794880246 | etot = -49.9334367001073 +867000 ekin = 13.548377705783 | erot = 7.37573702207222 | epot = -70.8575514307207 | etot = -49.9334367028655 +868000 ekin = 13.7260761155972 | erot = 7.39264351064997 | epot = -71.0521563312952 | etot = -49.9334367050481 +869000 ekin = 13.8458058821776 | erot = 7.49414572990457 | epot = -71.273388318019 | etot = -49.9334367059369 +870000 ekin = 13.9046600884751 | erot = 7.66358743008096 | epot = -71.5016842267386 | etot = -49.9334367081826 +871000 ekin = 13.8960585003033 | erot = 7.88733345656331 | epot = -71.7168286646253 | etot = -49.9334367077587 +872000 ekin = 13.8246751720193 | erot = 8.15489545473567 | epot = -71.9130073339425 | etot = -49.9334367071876 +873000 ekin = 13.70113616587 | erot = 8.45583645754306 | epot = -72.0904093301495 | etot = -49.9334367067364 +874000 ekin = 13.5424081255089 | erot = 8.77750687619779 | epot = -72.2533517069094 | etot = -49.9334367052027 +875000 ekin = 13.364190489811 | erot = 9.10395551733118 | epot = -72.4015827123183 | etot = -49.933436705176 +876000 ekin = 13.1761666319066 | erot = 9.41896925806077 | epot = -72.5285725947969 | etot = -49.9334367048295 +877000 ekin = 12.9897331534367 | erot = 9.70973691408539 | epot = -72.6329067716059 | etot = -49.9334367040838 +878000 ekin = 12.8170836818953 | erot = 9.96795108601403 | epot = -72.7184714714438 | etot = -49.9334367035344 +879000 ekin = 12.6680681077531 | erot = 10.1869039997319 | epot = -72.7884088107404 | etot = -49.9334367032554 +880000 ekin = 12.5485677830274 | erot = 10.3601722386594 | epot = -72.8421767252551 | etot = -49.9334367035683 +881000 ekin = 12.4586640762231 | erot = 10.4797974742248 | epot = -72.8718982550598 | etot = -49.933436704612 +882000 ekin = 12.3916540725039 | erot = 10.5354740122097 | epot = -72.8605647909174 | etot = -49.9334367062038 +883000 ekin = 12.3349006013609 | erot = 10.5163792200971 | epot = -72.7847165294059 | etot = -49.9334367079479 +884000 ekin = 12.2717096495915 | erot = 10.4148307307057 | epot = -72.6199770892637 | etot = -49.9334367089665 +885000 ekin = 12.1859999116201 | erot = 10.2325314578994 | epot = -72.3519680787271 | etot = -49.9334367092076 +886000 ekin = 12.0660600096115 | erot = 9.98113360769406 | epot = -71.980630324473 | etot = -49.9334367071675 +887000 ekin = 11.9066640242377 | erot = 9.6901712661992 | epot = -71.5302719955779 | etot = -49.9334367051409 +888000 ekin = 11.7031668866559 | erot = 9.40001854992544 | epot = -71.0366221380879 | etot = -49.9334367015065 +889000 ekin = 11.4630530596602 | erot = 9.15343792230301 | epot = -70.5499276801541 | etot = -49.9334366981909 +890000 ekin = 11.1987209292475 | erot = 8.98605396726837 | epot = -70.1182115922942 | etot = -49.9334366957783 +891000 ekin = 10.9233111473723 | erot = 8.92029234139208 | epot = -69.7770401832348 | etot = -49.9334366944704 +892000 ekin = 10.6492398279326 | erot = 8.9636967632536 | epot = -69.5463732853673 | etot = -49.9334366941811 +893000 ekin = 10.3877929473946 | erot = 9.11033168293226 | epot = -69.4315613249835 | etot = -49.9334366946567 +894000 ekin = 10.1494275349717 | erot = 9.34401274065503 | epot = -69.4268769711849 | etot = -49.9334366955582 +895000 ekin = 9.94444446382653 | erot = 9.64226259668959 | epot = -69.5201437570929 | etot = -49.9334366965768 +896000 ekin = 9.78365577870636 | erot = 9.98061881069167 | epot = -69.6977112867597 | etot = -49.9334366973616 +897000 ekin = 9.67858194017933 | erot = 10.3366132204216 | epot = -69.9486318584305 | etot = -49.9334366978296 +898000 ekin = 9.6407556754075 | erot = 10.6919016544823 | epot = -70.2660940279635 | etot = -49.9334366980736 +899000 ekin = 9.68004571013824 | erot = 11.0326643700505 | epot = -70.6461467785237 | etot = -49.933436698335 +900000 ekin = 9.8024271898829 | erot = 11.3484734122085 | epot = -71.0843373009746 | etot = -49.9334366988832 +901000 ekin = 10.007986784063 | erot = 11.6305317086353 | epot = -71.5719551925862 | etot = -49.933436699888 +902000 ekin = 10.2899129379698 | erot = 11.8702049217355 | epot = -72.0935545610795 | etot = -49.9334367013742 +903000 ekin = 10.6348280319913 | erot = 12.0586224303205 | epot = -72.6268871654605 | etot = -49.9334367031487 +904000 ekin = 11.0243272478932 | erot = 12.1875535945646 | epot = -73.1453175474375 | etot = -49.9334367049797 +905000 ekin = 11.4372262793892 | erot = 12.2506292974529 | epot = -73.6212922834563 | etot = -49.9334367066141 +906000 ekin = 11.8518934289044 | erot = 12.2446242605752 | epot = -74.0299543973563 | etot = -49.9334367078767 +907000 ekin = 12.2481266389513 | erot = 12.1701657665229 | epot = -74.3517291141781 | etot = -49.9334367087038 +908000 ekin = 12.6082582209791 | erot = 12.0316322967078 | epot = -74.5733272268279 | etot = -49.933436709141 +909000 ekin = 12.9174455820492 | erot = 11.8363878400004 | epot = -74.6872701313401 | etot = -49.9334367092905 +910000 ekin = 13.1633580106047 | erot = 11.5937735119854 | epot = -74.6905682318431 | etot = -49.9334367092529 +911000 ekin = 13.3356415622142 | erot = 11.3143470993626 | epot = -74.5834253706471 | etot = -49.9334367090702 +912000 ekin = 13.4255965683533 | erot = 11.0097178909071 | epot = -74.3687511679624 | etot = -49.9334367087019 +913000 ekin = 13.4301864973424 | erot = 10.6932440964711 | epot = -74.0568672999605 | etot = -49.9334367061471 +914000 ekin = 13.3769940126618 | erot = 10.381150040337 | epot = -73.6915807589639 | etot = -49.9334367059651 +915000 ekin = 13.2641557141759 | erot = 10.0882130478249 | epot = -73.2858054674931 | etot = -49.9334367054924 +916000 ekin = 13.083731249746 | erot = 9.83018237256223 | epot = -72.8473503271071 | etot = -49.9334367047989 +917000 ekin = 12.8312481509851 | erot = 9.62294454968242 | epot = -72.3876294047193 | etot = -49.9334367040518 +918000 ekin = 12.5057291533616 | erot = 9.48024983838272 | epot = -71.9194156951615 | etot = -49.9334367034172 +919000 ekin = 12.1093169179554 | erot = 9.41163285917544 | epot = -71.454386480755 | etot = -49.9334367036241 +920000 ekin = 11.6422865005983 | erot = 9.4228704721618 | epot = -70.9985936755887 | etot = -49.9334367028286 +921000 ekin = 11.1169457294429 | erot = 9.514662295109 | epot = -70.5650447264617 | etot = -49.9334367019098 +922000 ekin = 10.5550472139444 | erot = 9.68352501372713 | epot = -70.1720089283649 | etot = -49.9334367006934 +923000 ekin = 9.9844185002954 | erot = 9.92400943517147 | epot = -69.841864634638 | etot = -49.9334366991712 +924000 ekin = 9.43763475523603 | erot = 10.2296922496116 | epot = -69.6007637024335 | etot = -49.933436697586 +925000 ekin = 8.94863290040244 | erot = 10.5929212895396 | epot = -69.4749908862795 | etot = -49.9334366963374 +926000 ekin = 8.54812299742005 | erot = 11.0037296099244 | epot = -69.4852893031122 | etot = -49.9334366957678 +927000 ekin = 8.25958093088927 | erot = 11.4489178473815 | epot = -69.641935474274 | etot = -49.9334366960032 +928000 ekin = 8.11336972325164 | erot = 11.9118540030811 | epot = -69.9586604228524 | etot = -49.9334366965196 +929000 ekin = 8.06162796660943 | erot = 12.3783092989675 | epot = -70.3733740128366 | etot = -49.9334367472596 +930000 ekin = 8.11332481183543 | erot = 12.8482520257223 | epot = -70.895013541658 | etot = -49.9334367041002 +931000 ekin = 8.66218356996854 | erot = 13.2899790803943 | epot = -71.8855994294646 | etot = -49.9334367791019 +932000 ekin = 9.18948394929502 | erot = 13.6579503933937 | epot = -72.7808710530944 | etot = -49.9334367104058 +933000 ekin = 9.79417016819129 | erot = 13.9483173135533 | epot = -73.6759241999521 | etot = -49.9334367182075 +934000 ekin = 10.4207852551743 | erot = 14.1310962186981 | epot = -74.4853181967703 | etot = -49.9334367228978 +935000 ekin = 10.9969920694641 | erot = 14.1631931276504 | epot = -75.093621923519 | etot = -49.9334367264045 +936000 ekin = 11.4754171702331 | erot = 14.0243625871049 | epot = -75.4332164854376 | etot = -49.9334367280997 +937000 ekin = 11.8281157943456 | erot = 13.7138200009248 | epot = -75.4753725230786 | etot = -49.9334367278082 +938000 ekin = 12.0415685892963 | erot = 13.2461818683037 | epot = -75.2211871836312 | etot = -49.9334367260311 +939000 ekin = 12.1145829475088 | erot = 12.6496470029733 | epot = -74.6976666731298 | etot = -49.9334367226477 +940000 ekin = 12.0589112708443 | erot = 11.9625634903661 | epot = -73.9549114795609 | etot = -49.9334367183504 +941000 ekin = 11.8960551689468 | erot = 11.2288423346464 | epot = -73.0583342172008 | etot = -49.9334367136076 +942000 ekin = 11.6544532360424 | erot = 10.4934965270017 | epot = -72.0813864718405 | etot = -49.9334367087965 +943000 ekin = 11.3669373501322 | erot = 9.79913167085404 | epot = -71.0995057251855 | etot = -49.9334367041992 +944000 ekin = 11.0683221478185 | erot = 9.18351181827745 | epot = -70.1852706661439 | etot = -49.933436700048 +945000 ekin = 10.7929590514068 | erot = 8.67788366901733 | epot = -69.4042794169999 | etot = -49.9334366965758 +946000 ekin = 10.5720940702729 | erot = 8.30555132209777 | epot = -68.8110820864227 | etot = -49.9334366940521 +947000 ekin = 10.4310260783002 | erot = 8.08030170258283 | epot = -68.4447644736504 | etot = -49.9334366927674 +948000 ekin = 10.3863587495399 | erot = 8.00467877120116 | epot = -68.3244742136991 | etot = -49.933436692958 +949000 ekin = 10.4439698322496 | erot = 8.06864252758099 | epot = -68.4460490545133 | etot = -49.9334366946827 +950000 ekin = 10.598452795292 | erot = 8.24950150873035 | epot = -68.7813910017548 | etot = -49.9334366977324 +951000 ekin = 10.8345056212614 | erot = 8.5138596436384 | epot = -69.2818019665296 | etot = -49.9334367016298 +952000 ekin = 11.1300987905274 | erot = 8.8216613045093 | epot = -69.8851968007775 | etot = -49.9334367057407 +953000 ekin = 11.4620681607316 | erot = 9.13289977438979 | epot = -70.5284046438654 | etot = -49.933436708744 +954000 ekin = 11.8086055714806 | erot = 9.4135197269894 | epot = -71.1555620100664 | etot = -49.9334367115964 +955000 ekin = 12.1486594941153 | erot = 9.63629965817728 | epot = -71.7183958656255 | etot = -49.9334367133329 +956000 ekin = 12.4666814283435 | erot = 9.78498285355642 | epot = -72.1851009958388 | etot = -49.9334367139389 +957000 ekin = 12.752812250665 | erot = 9.85475378778989 | epot = -72.5410027520365 | etot = -49.9334367135817 +958000 ekin = 13.0020596902843 | erot = 9.8508529027434 | epot = -72.7863493055655 | etot = -49.9334367125379 +959000 ekin = 13.2129949609978 | erot = 9.78594808492665 | epot = -72.9323797570477 | etot = -49.9334367111232 +960000 ekin = 13.386355352903 | erot = 9.67694964920652 | epot = -72.9967417117402 | etot = -49.9334367096307 +961000 ekin = 13.5237851668172 | erot = 9.54187021018372 | epot = -72.9990920853052 | etot = -49.9334367083043 +962000 ekin = 13.6268083007112 | erot = 9.39714419112168 | epot = -72.9573891991588 | etot = -49.9334367073259 +963000 ekin = 13.6960515852032 | erot = 9.25563590622512 | epot = -72.8851241982366 | etot = -49.9334367068083 +964000 ekin = 13.7307368676617 | erot = 9.12544546212204 | epot = -72.7896190365701 | etot = -49.9334367067864 +965000 ekin = 13.7285055349355 | erot = 9.00957498535981 | epot = -72.6715172275034 | etot = -49.9334367072082 +966000 ekin = 13.6856873973586 | erot = 8.90650288407777 | epot = -72.5256269893647 | etot = -49.9334367079283 +967000 ekin = 13.5981291274025 | erot = 8.81166698277597 | epot = -72.3432328188808 | etot = -49.9334367087023 +968000 ekin = 13.4626202702827 | erot = 8.71972454046795 | epot = -72.1157815199747 | etot = -49.933436709224 +969000 ekin = 13.2787926259635 | erot = 8.6272346515121 | epot = -71.8394639866604 | etot = -49.9334367091848 +970000 ekin = 13.0511641583548 | erot = 8.5351728251111 | epot = -71.5197736918128 | etot = -49.9334367083469 +971000 ekin = 12.790835500682 | erot = 8.45057810222288 | epot = -71.1748503095307 | etot = -49.9334367066258 +972000 ekin = 12.5173507601806 | erot = 8.38683939062077 | epot = -70.8376268546144 | etot = -49.933436703813 +973000 ekin = 12.2569030872258 | erot = 8.36165046190401 | epot = -70.5519902501752 | etot = -49.9334367010454 +974000 ekin = 12.0353982668027 | erot = 8.39463180026175 | epot = -70.3634667673624 | etot = -49.933436700298 +975000 ekin = 11.8648555977054 | erot = 8.50590727188915 | epot = -70.3041995676637 | etot = -49.9334366980691 +976000 ekin = 11.7661195446294 | erot = 8.70975852592755 | epot = -70.4093147672376 | etot = -49.9334366966806 +977000 ekin = 11.7571606517114 | erot = 9.01267063325535 | epot = -70.7032679815678 | etot = -49.933436696601 +978000 ekin = 11.845389677532 | erot = 9.41117900038229 | epot = -71.1900053760384 | etot = -49.9334366981241 +979000 ekin = 12.0246267634795 | erot = 9.89054975636928 | epot = -71.8486132217867 | etot = -49.9334367019379 +980000 ekin = 12.2724364415925 | erot = 10.4232069351304 | epot = -72.6290800834547 | etot = -49.9334367067319 +981000 ekin = 12.5527115600464 | erot = 10.9725890066009 | epot = -73.4587372787754 | etot = -49.9334367121281 +982000 ekin = 12.8238225598972 | erot = 11.4997645673148 | epot = -74.2570238444359 | etot = -49.9334367172239 +983000 ekin = 13.045203571924 | erot = 11.9687211335461 | epot = -74.9473614266356 | etot = -49.9334367211654 +984000 ekin = 13.1839520713158 | erot = 12.3525268370734 | epot = -75.4699156317595 | etot = -49.9334367233703 +985000 ekin = 13.2192870396381 | erot = 12.6377038113229 | epot = -75.7904275746255 | etot = -49.9334367236645 +986000 ekin = 13.1441636152014 | erot = 12.8254874258286 | epot = -75.9030877633242 | etot = -49.9334367222941 +987000 ekin = 12.9766251566426 | erot = 12.9392834379791 | epot = -75.8493453138261 | etot = -49.9334367192044 +988000 ekin = 12.7467127334457 | erot = 13.0092102946402 | epot = -75.689359745868 | etot = -49.9334367177821 +989000 ekin = 12.4647507864812 | erot = 13.0461973424281 | epot = -75.4443848452174 | etot = -49.933436716308 +990000 ekin = 12.1432494339013 | erot = 13.0601008151106 | epot = -75.1367869639831 | etot = -49.9334367149712 +991000 ekin = 11.795493288751 | erot = 13.0588078295985 | epot = -74.7877378321365 | etot = -49.933436713787 +992000 ekin = 11.4345194694535 | erot = 13.0486939332186 | epot = -74.4166501153588 | etot = -49.9334367126867 +993000 ekin = 11.0720454472705 | erot = 13.0357017586968 | epot = -74.0411839179347 | etot = -49.9334367119674 +994000 ekin = 10.7167466984444 | erot = 13.0266560979782 | epot = -73.6768395070751 | etot = -49.9334367106526 +995000 ekin = 10.3805428790882 | erot = 13.0301107637155 | epot = -73.3440903524007 | etot = -49.933436709597 +996000 ekin = 10.0742873843687 | erot = 13.0528189026738 | epot = -73.0605429959124 | etot = -49.9334367088698 +997000 ekin = 9.80713376389113 | erot = 13.0983026561973 | epot = -72.8388731285729 | etot = -49.9334367084844 +998000 ekin = 9.58681345291487 | erot = 13.1663837795911 | epot = -72.68663394091 | etot = -49.9334367084041 +999000 ekin = 9.41957302295624 | erot = 13.2537863500049 | epot = -72.6067960815235 | etot = -49.9334367085624 +1000000 ekin = 9.30950418584537 | erot = 13.3558388696135 | epot = -72.5987797643175 | etot = -49.9334367088586 + 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 +Loop time of 12.9786 on 1 procs for 1000000 steps with 10 atoms + +Performance: 113.570 ns/day, 0.211 hours/ns, 77050.020 timesteps/s, 770.500 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.471 | 10.471 | 10.471 | 0.0 | 80.68 +Bond | 0.50292 | 0.50292 | 0.50292 | 0.0 | 3.88 +Neigh | 0.005498 | 0.005498 | 0.005498 | 0.0 | 0.04 +Comm | 0.29263 | 0.29263 | 0.29263 | 0.0 | 2.25 +Output | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.78 +Modify | 1.2697 | 1.2697 | 1.2697 | 0.0 | 9.78 +Other | | 0.3353 | | | 2.58 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:12 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..f9e95ed27a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463646 | etot = -49.9334369948335 +Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -79.708623 6.3865285 -66.715222 -0.044062421 39304000 +1000 ekin = 6.41530681673929 | erot = 17.3249659795569 | epot = -73.6737097924629 | etot = -49.9334369961667 +2000 ekin = 6.27960997228423 | erot = 17.8454841526973 | epot = -74.05853112287 | etot = -49.9334369978885 +3000 ekin = 6.20339572000352 | erot = 18.3141946085155 | epot = -74.4510273282075 | etot = -49.9334369996885 +4000 ekin = 6.18541696870782 | erot = 18.7042662877837 | epot = -74.8231202577463 | etot = -49.9334370012548 +5000 ekin = 6.22079685461306 | erot = 18.9945001618931 | epot = -75.1487340188922 | etot = -49.9334370023861 +6000 ekin = 6.30238619195777 | erot = 19.1711640282347 | epot = -75.4069872232163 | etot = -49.9334370030238 +7000 ekin = 6.42181744516986 | erot = 19.2282392613115 | epot = -75.5834937096766 | etot = -49.9334370031952 +8000 ekin = 6.5702083768984 | erot = 19.1666965396847 | epot = -75.6703419195626 | etot = -49.9334370029795 +9000 ekin = 6.73869975295019 | erot = 18.9934225090913 | epot = -75.6655592644382 | etot = -49.9334370023967 +10000 ekin = 6.91896362918064 | erot = 18.7204828414678 | epot = -75.5728834721416 | etot = -49.9334370014931 +11000 ekin = 7.10364142561699 | erot = 18.3641504994902 | epot = -75.4012289254602 | etot = -49.933437000353 +12000 ekin = 7.28657388923069 | erot = 17.9433928027823 | epot = -75.1634036911464 | etot = -49.9334369991334 +13000 ekin = 7.46274124826284 | erot = 17.4778556704804 | epot = -74.8740339167284 | etot = -49.9334369979851 +14000 ekin = 7.62796631031656 | erot = 16.9857943782326 | epot = -74.5471976856216 | etot = -49.9334369970725 +15000 ekin = 7.77853508999258 | erot = 16.4826987969592 | epot = -74.1946708831611 | etot = -49.9334369962093 +16000 ekin = 7.91091226447451 | erot = 15.981020277991 | epot = -73.8253695379249 | etot = -49.9334369954594 +17000 ekin = 8.02167864528847 | erot = 15.4888629495766 | epot = -73.4439785905244 | etot = -49.9334369956593 +18000 ekin = 8.10771648329903 | erot = 15.008533029888 | epot = -73.0496865092429 | etot = -49.9334369960558 +19000 ekin = 8.16663757201158 | erot = 14.5368419756958 | epot = -72.6369165441965 | etot = -49.9334369964891 +20000 ekin = 8.19737361822104 | erot = 14.0694735170676 | epot = -72.2002841320789 | etot = -49.9334369967902 +21000 ekin = 8.20084032637754 | erot = 13.6028244433723 | epot = -71.7371017665571 | etot = -49.9334369968072 +22000 ekin = 8.1805815181168 | erot = 13.1355858369991 | epot = -71.2496043515424 | etot = -49.9334369964266 +23000 ekin = 8.14330066835297 | erot = 12.6698318997775 | epot = -70.7465695637177 | etot = -49.9334369955872 +24000 ekin = 8.09918346860535 | erot = 12.2114790537767 | epot = -70.2440995166721 | etot = -49.93343699429 +25000 ekin = 8.06188796651938 | erot = 11.7700779899391 | epot = -69.7654029490675 | etot = -49.933436992609 +26000 ekin = 8.04803038217834 | erot = 11.357977539424 | epot = -69.33944491229 | etot = -49.9334369906877 +27000 ekin = 8.07613224077707 | erot = 10.9889629668064 | epot = -68.998532196341 | etot = -49.9334369887575 +28000 ekin = 8.16468286004791 | erot = 10.6764628926904 | epot = -68.7745827398671 | etot = -49.9334369871288 +29000 ekin = 8.32943276357079 | erot = 10.4314466403617 | epot = -68.6943163900876 | etot = -49.9334369861551 +30000 ekin = 8.58019899558199 | erot = 10.260206659823 | epot = -68.7738426415876 | etot = -49.9334369861826 +31000 ekin = 8.91780959359444 | erot = 10.1623429442233 | epot = -69.0135895252616 | etot = -49.9334369874438 +32000 ekin = 9.33207993074349 | erot = 10.1294239012754 | epot = -69.3949408219821 | etot = -49.9334369899632 +33000 ekin = 9.80167373728768 | erot = 10.1460133617211 | epot = -69.8811240921776 | etot = -49.9334369931688 +34000 ekin = 10.2962557037706 | erot = 10.19068089918 | epot = -70.4203736002094 | etot = -49.9334369972588 +35000 ekin = 10.7808236402999 | erot = 10.2363285925372 | epot = -70.9505892339942 | etot = -49.9334370011571 +36000 ekin = 11.2209991001432 | erot = 10.257302089331 | epot = -71.4117381937028 | etot = -49.9334370042287 +37000 ekin = 11.5878770725917 | erot = 10.2339202958504 | epot = -71.7552343744939 | etot = -49.9334370060518 +38000 ekin = 11.8612836540736 | erot = 10.1555553859577 | epot = -71.950276046544 | etot = -49.9334370065127 +39000 ekin = 12.0309099424595 | erot = 10.0214706213648 | epot = -71.9858175696097 | etot = -49.9334370057854 +40000 ekin = 12.0955556066678 | erot = 9.83943808382871 | epot = -71.8684306947129 | etot = -49.9334370042163 +41000 ekin = 12.0612052446572 | erot = 9.62294084167507 | epot = -71.6175830885253 | etot = -49.933437002193 +42000 ekin = 11.9387239948139 | erot = 9.3880504986014 | epot = -71.2602114934566 | etot = -49.9334370000413 +43000 ekin = 11.7417170850614 | erot = 9.15084162780846 | epot = -70.8259957108614 | etot = -49.9334369979915 +44000 ekin = 11.4847881034978 | erot = 8.92568438359842 | epot = -70.3439094834559 | etot = -49.9334369963596 +45000 ekin = 11.1822274471284 | erot = 8.72337977254347 | epot = -69.8390442145235 | etot = -49.9334369948517 +46000 ekin = 10.8470862022816 | erot = 8.55290687697248 | epot = -69.3334300728901 | etot = -49.933436993636 +47000 ekin = 10.4905994457583 | erot = 8.42173082249849 | epot = -68.8457672609562 | etot = -49.9334369926993 +48000 ekin = 10.1219833658012 | erot = 8.33574076580837 | epot = -68.3911611236 | etot = -49.9334369919904 +49000 ekin = 9.74860996203969 | erot = 8.29978137994426 | epot = -67.9818283334184 | etot = -49.9334369914345 +50000 ekin = 9.37652878061875 | erot = 8.31814298294648 | epot = -67.6281087545144 | etot = -49.9334369909492 +51000 ekin = 9.01124628424343 | erot = 8.39494797706957 | epot = -67.3396312517654 | etot = -49.9334369904523 +52000 ekin = 8.65861585992093 | erot = 8.53436345461208 | epot = -67.1264163044142 | etot = -49.9334369898812 +53000 ekin = 8.32565221212344 | erot = 8.74055503681526 | epot = -66.9996442381329 | etot = -49.9334369891942 +54000 ekin = 8.02107164181809 | erot = 9.01735593163973 | epot = -66.9718645619411 | etot = -49.9334369884833 +55000 ekin = 7.75537320775462 | erot = 9.36712982138605 | epot = -67.0559400169796 | etot = -49.9334369878389 +56000 ekin = 7.54033857900942 | erot = 9.78947615586586 | epot = -67.2632517223114 | etot = -49.9334369874361 +57000 ekin = 7.38797148977917 | erot = 10.2796726902733 | epot = -67.6010811675149 | etot = -49.9334369874624 +58000 ekin = 7.30907596761402 | erot = 10.8272746456742 | epot = -68.0697876013507 | etot = -49.9334369880625 +59000 ekin = 7.31183154532636 | erot = 11.4154638702661 | epot = -68.6607324048665 | etot = -49.9334369892741 +60000 ekin = 7.40073708729479 | erot = 12.0215350766975 | epot = -69.3557091550139 | etot = -49.9334369910216 +61000 ekin = 7.57612697427766 | erot = 12.6184730514594 | epot = -70.1280370189406 | etot = -49.9334369932036 +62000 ekin = 7.8342108583589 | erot = 13.1768169062561 | epot = -70.9444647601208 | etot = -49.9334369955058 +63000 ekin = 8.16736345530089 | erot = 13.6689818833246 | epot = -71.7697823361867 | etot = -49.9334369975612 +64000 ekin = 8.56437270810078 | erot = 14.0716865201625 | epot = -72.5694962279854 | etot = -49.9334369997221 +65000 ekin = 9.01149485546011 | erot = 14.3654371918505 | epot = -73.3103690488105 | etot = -49.9334370014999 +66000 ekin = 9.49327902441941 | erot = 14.5383989863992 | epot = -73.9651150135817 | etot = -49.9334370027631 +67000 ekin = 9.99325449815986 | erot = 14.5878691516405 | epot = -74.5145606532531 | etot = -49.9334370034528 +68000 ekin = 10.4944771426622 | erot = 14.5206532270615 | epot = -74.948567373322 | etot = -49.9334370035983 +69000 ekin = 10.9798545698917 | erot = 14.3522752904598 | epot = -75.2655668636716 | etot = -49.9334370033201 +70000 ekin = 11.4322492583878 | erot = 14.1050236216671 | epot = -75.4707098828618 | etot = -49.9334370028069 +71000 ekin = 11.8344774050134 | erot = 13.8051158639594 | epot = -75.5730302711307 | etot = -49.9334370021578 +72000 ekin = 12.1694138303332 | erot = 13.4802146493522 | epot = -75.5830654819262 | etot = -49.9334370022408 +73000 ekin = 12.4176450109607 | erot = 13.1540122377608 | epot = -75.5050942510592 | etot = -49.9334370023378 +74000 ekin = 12.5615004066018 | erot = 12.8442480530367 | epot = -75.3391854623124 | etot = -49.933437002674 +75000 ekin = 12.5860719279478 | erot = 12.562689044198 | epot = -75.0821979751978 | etot = -49.933437003052 +76000 ekin = 12.4812201739633 | erot = 12.3157495780673 | epot = -74.7304067552178 | etot = -49.9334370031873 +77000 ekin = 12.2439814422801 | erot = 12.1061362624676 | epot = -74.2835547075523 | etot = -49.9334370028045 +78000 ekin = 11.8805929734483 | erot = 11.9347890944405 | epot = -73.7488190696183 | etot = -49.9334370017295 +79000 ekin = 11.4075131435635 | erot = 11.8023493789708 | epot = -73.1432995224905 | etot = -49.9334369999562 +80000 ekin = 10.8509854812388 | erot = 11.7096658028851 | epot = -72.4940882817783 | etot = -49.9334369976544 +81000 ekin = 10.2450327503608 | erot = 11.6573342346719 | epot = -71.8358039801533 | etot = -49.9334369951206 +82000 ekin = 9.62812700027457 | erot = 11.644682992636 | epot = -71.2062469856184 | etot = -49.9334369927079 +83000 ekin = 9.03903873930655 | erot = 11.6687532921639 | epot = -70.6412290222223 | etot = -49.9334369907519 +84000 ekin = 8.51249186343722 | erot = 11.7236867864151 | epot = -70.1696156393608 | etot = -49.9334369895085 +85000 ekin = 8.07528521987733 | erot = 11.8007513441363 | epot = -69.8094735531452 | etot = -49.9334369891315 +86000 ekin = 7.74350481028739 | erot = 11.8889057330318 | epot = -69.5658475329519 | etot = -49.9334369896328 +87000 ekin = 7.52120913163793 | erot = 11.975832499678 | epot = -69.430478622622 | etot = -49.9334369913061 +88000 ekin = 7.39850764773335 | erot = 12.0479648689083 | epot = -69.3799095098062 | etot = -49.9334369931645 +89000 ekin = 7.35699193773619 | erot = 12.0941781544029 | epot = -69.3846070872476 | etot = -49.9334369951085 +90000 ekin = 7.37367999758402 | erot = 12.1080231759507 | epot = -69.4151401703062 | etot = -49.9334369967714 +91000 ekin = 7.42410695857778 | erot = 12.0887796846338 | epot = -69.446323641096 | etot = -49.9334369978845 +92000 ekin = 7.48574151827156 | erot = 12.0420649822326 | epot = -69.4612434988335 | etot = -49.9334369983294 +93000 ekin = 7.54037118988228 | erot = 11.9791807163959 | epot = -69.4529889044482 | etot = -49.93343699817 +94000 ekin = 7.57533062469049 | erot = 11.9152823419618 | epot = -69.4240499641718 | etot = -49.9334369975195 +95000 ekin = 7.58377941253808 | erot = 11.8670735491572 | epot = -69.3842899582996 | etot = -49.9334369966043 +96000 ekin = 7.56434675210422 | erot = 11.8500107777805 | epot = -69.3477945255106 | etot = -49.9334369956259 +97000 ekin = 7.52038731169894 | erot = 11.8759317072194 | epot = -69.3297560136805 | etot = -49.9334369947621 +98000 ekin = 7.45894830728087 | erot = 11.9513447834679 | epot = -69.3437300849067 | etot = -49.9334369941579 +99000 ekin = 7.38944511010944 | erot = 12.0764734057251 | epot = -69.3993555097658 | etot = -49.9334369939312 +100000 ekin = 7.322056358276 | erot = 12.2450152227781 | epot = -69.5005085752273 | etot = -49.9334369941732 +101000 ekin = 7.2659713862008 | erot = 12.4445407770094 | epot = -69.6439491581379 | etot = -49.9334369949278 +102000 ekin = 7.22778180819611 | erot = 12.6574945089325 | epot = -69.818713313292 | etot = -49.9334369961634 +103000 ekin = 7.21040494123171 | erot = 12.8628067179968 | epot = -70.006648656982 | etot = -49.9334369977535 +104000 ekin = 7.21287832486941 | erot = 13.0381084092492 | epot = -70.1844237335836 | etot = -49.9334369994651 +105000 ekin = 7.23115719659506 | erot = 13.1624311874576 | epot = -70.3270253850466 | etot = -49.9334370009939 +106000 ekin = 7.25975107867358 | erot = 13.2191029175818 | epot = -70.4122909982778 | etot = -49.9334370020224 +107000 ekin = 7.29377758656457 | erot = 13.1984000366854 | epot = -70.4256146255391 | etot = -49.9334370022891 +108000 ekin = 7.33090314151363 | erot = 13.0994774135691 | epot = -70.3638175567312 | etot = -49.9334370016485 +109000 ekin = 7.37271454696832 | erot = 12.9312031783744 | epot = -70.2373547254377 | etot = -49.9334370000949 +110000 ekin = 7.42526209058281 | erot = 12.711738044779 | epot = -70.0704371331208 | etot = -49.9334369977591 +111000 ekin = 7.49872514941511 | erot = 12.4669230054364 | epot = -69.8990851497386 | etot = -49.933436994887 +112000 ekin = 7.6062879627992 | erot = 12.2276899311212 | epot = -69.7674148857309 | etot = -49.9334369918105 +113000 ekin = 7.76235901185229 | erot = 12.0267610902733 | epot = -69.7225570910465 | etot = -49.9334369889209 +114000 ekin = 7.98027485026616 | erot = 11.8949023522823 | epot = -69.808614189192 | etot = -49.9334369866436 +115000 ekin = 8.2704585193024 | erot = 11.8569578160181 | epot = -70.0608533199963 | etot = -49.9334369846758 +116000 ekin = 8.64333470390486 | erot = 11.9273725250457 | epot = -70.5041442140755 | etot = -49.9334369851249 +117000 ekin = 9.09183845377655 | erot = 12.1082448162811 | epot = -71.1335202571235 | etot = -49.9334369870659 +118000 ekin = 9.59711279490033 | erot = 12.3880852370701 | epot = -71.9186350224172 | etot = -49.9334369904468 +119000 ekin = 10.1316662415153 | erot = 12.74207779554 | epot = -72.8071810320444 | etot = -49.9334369949891 +120000 ekin = 10.6612602592481 | erot = 13.1344486371318 | epot = -73.7291458965934 | etot = -49.9334370002134 +121000 ekin = 11.148005722412 | erot = 13.5226300221746 | epot = -74.6040727500954 | etot = -49.9334370055088 +122000 ekin = 11.5541779480631 | erot = 13.8626563199417 | epot = -75.3502712782397 | etot = -49.9334370102349 +123000 ekin = 11.8461299089241 | erot = 14.1149357811298 | epot = -75.8945027038806 | etot = -49.9334370138267 +124000 ekin = 11.9977139994329 | erot = 14.2494171746175 | epot = -76.1805681899331 | etot = -49.9334370158828 +125000 ekin = 11.9927642881899 | erot = 14.2492577098997 | epot = -76.1754590143128 | etot = -49.9334370162232 +126000 ekin = 11.8263836634452 | erot = 14.1123955938873 | epot = -75.8722162722329 | etot = -49.9334370149003 +127000 ekin = 11.5049845403649 | erot = 13.8508742683772 | epot = -75.2892958209092 | etot = -49.9334370121672 +128000 ekin = 11.0452237618945 | erot = 13.4882380040385 | epot = -74.4668987743425 | etot = -49.9334370084095 +129000 ekin = 10.4721243932035 | erot = 13.055683661164 | epot = -73.4612450584331 | etot = -49.9334370040656 +130000 ekin = 9.81675568763856 | erot = 12.5878092612803 | epot = -72.3380019484663 | etot = -49.9334369995474 +131000 ekin = 9.11382601709968 | erot = 12.1187210112522 | epot = -71.1659840235457 | etot = -49.9334369951938 +132000 ekin = 8.39944191100492 | erot = 11.679004618051 | epot = -70.011883520309 | etot = -49.9334369912532 +133000 ekin = 7.70914257803012 | erot = 11.2937451501993 | epot = -68.9363247161207 | etot = -49.9334369878913 +134000 ekin = 7.07599885278128 | erot = 10.9811951880495 | epot = -67.9906310260697 | etot = -49.9334369852389 +135000 ekin = 6.52777388754206 | erot = 10.7509607972615 | epot = -67.2121716681485 | etot = -49.933436983345 +136000 ekin = 6.08771006340462 | erot = 10.6081410500055 | epot = -66.6292880956454 | etot = -49.9334369822353 +137000 ekin = 5.77298785581516 | erot = 10.5523726041987 | epot = -66.2587974419487 | etot = -49.9334369819349 +138000 ekin = 5.59354954718529 | erot = 10.5779497433295 | epot = -66.1049362729407 | etot = -49.9334369824259 +139000 ekin = 5.55166881072998 | erot = 10.6745917743567 | epot = -66.1596975687106 | etot = -49.9334369836239 +140000 ekin = 5.64223691297579 | erot = 10.8284932797374 | epot = -66.4041671780796 | etot = -49.9334369853664 +141000 ekin = 5.85383891387505 | erot = 11.0237191850698 | epot = -66.8109950863703 | etot = -49.9334369874254 +142000 ekin = 6.17049552359149 | erot = 11.2439004345761 | epot = -67.3478329477066 | etot = -49.933436989539 +143000 ekin = 6.57375238284809 | erot = 11.4740276162647 | epot = -67.9812169905853 | etot = -49.9334369914725 +144000 ekin = 7.04468895169033 | erot = 11.7019940751322 | epot = -68.6801200198881 | etot = -49.9334369930656 +145000 ekin = 7.56544773358706 | erot = 11.9199568354522 | epot = -69.4188415632316 | etot = -49.9334369941924 +146000 ekin = 8.12004953046454 | erot = 12.123969163162 | epot = -70.1774556887221 | etot = -49.9334369950955 +147000 ekin = 8.69445128023948 | erot = 12.3121155932534 | epot = -70.9400038693254 | etot = -49.9334369958325 +148000 ekin = 9.27603993875062 | erot = 12.4837480427576 | epot = -71.6932249780923 | etot = -49.9334369965841 +149000 ekin = 9.85285670508485 | erot = 12.6377352950194 | epot = -72.4240289976089 | etot = -49.9334369975047 +150000 ekin = 10.4128357127072 | erot = 12.7710161831508 | epot = -73.1172888945396 | etot = -49.9334369986815 +151000 ekin = 10.9432663251803 | erot = 12.8778265161423 | epot = -73.7545298414587 | etot = -49.9334370001361 +152000 ekin = 11.4305853782892 | erot = 12.9496878240658 | epot = -74.3137102041548 | etot = -49.9334370017999 +153000 ekin = 11.8605190183265 | erot = 12.9761831588428 | epot = -74.7701391807241 | etot = -49.9334370035548 +154000 ekin = 12.2185434955921 | erot = 12.9462452354448 | epot = -75.0982257362863 | etot = -49.9334370052494 +155000 ekin = 12.4906128205087 | erot = 12.8496668717348 | epot = -75.2737166989638 | etot = -49.9334370067203 +156000 ekin = 12.664106472584 | erot = 12.678591943177 | epot = -75.2761354235672 | etot = -49.9334370078063 +157000 ekin = 12.7289594615924 | erot = 12.428816011443 | epot = -75.0912124813881 | etot = -49.9334370083527 +158000 ekin = 12.6789226204106 | erot = 12.1008375004898 | epot = -74.7131971291158 | etot = -49.9334370082154 +159000 ekin = 12.5128394530718 | erot = 11.7006734245208 | epot = -74.1469498848699 | etot = -49.9334370072773 +160000 ekin = 12.2357211071557 | erot = 11.2404384839233 | epot = -73.4095965965482 | etot = -49.9334370054692 +161000 ekin = 11.8593038686449 | erot = 10.7386616356043 | epot = -72.5314025070556 | etot = -49.9334370028064 +162000 ekin = 11.4017680282977 | erot = 10.2201339236164 | epot = -71.5553389513352 | etot = -49.9334369994211 +163000 ekin = 10.88644732987 | erot = 9.71510625265559 | epot = -70.5349905780812 | etot = -49.9334369955556 +164000 ekin = 10.33963910701 | erot = 9.25770793159798 | epot = -69.5307840301534 | etot = -49.9334369915454 +165000 ekin = 9.78791680576748 | erot = 8.8835941059127 | epot = -68.6049478994392 | etot = -49.933436987759 +166000 ekin = 9.25550622083465 | erot = 8.62702487817599 | epot = -67.8159680835511 | etot = -49.9334369845404 +167000 ekin = 8.76224456450581 | erot = 8.51776140061082 | epot = -67.2134429472669 | etot = -49.9334369821503 +168000 ekin = 8.32243639262484 | erot = 8.57826893241354 | epot = -66.8341423057719 | etot = -49.9334369807335 +169000 ekin = 7.9446556639145 | erot = 8.82168625048316 | epot = -66.699778894715 | etot = -49.9334369803174 +170000 ekin = 7.63232945982093 | erot = 9.25084013989535 | epot = -66.8166065805391 | etot = -49.9334369808228 +171000 ekin = 7.38529238380379 | erot = 9.85836147101584 | epot = -67.1770908361324 | etot = -49.9334369813128 +172000 ekin = 7.20610015415057 | erot = 10.6270836243962 | epot = -67.7666207622371 | etot = -49.9334369836903 +173000 ekin = 7.08749525316268 | erot = 11.5302525574972 | epot = -68.5511847971476 | etot = -49.9334369864877 +174000 ekin = 7.01847526595191 | erot = 12.5352232664804 | epot = -69.4871355219876 | etot = -49.9334369895554 +175000 ekin = 6.98770800219735 | erot = 13.605633679255 | epot = -70.5267786742242 | etot = -49.9334369927719 +176000 ekin = 6.98383597857994 | erot = 14.7031290903724 | epot = -71.6204020649806 | etot = -49.9334369960282 +177000 ekin = 6.99559888535214 | erot = 15.7890361276414 | epot = -72.7180720122036 | etot = -49.9334369992101 +178000 ekin = 7.01192097920841 | erot = 16.8261106927733 | epot = -73.7714686741622 | etot = -49.9334370021805 +179000 ekin = 7.02209184958747 | erot = 17.7804349003838 | epot = -74.7359637547517 | etot = -49.9334370047804 +180000 ekin = 7.01611155413849 | erot = 18.6234022668462 | epot = -75.5729508278298 | etot = -49.9334370068452 +181000 ekin = 6.98519719010516 | erot = 19.3335567490869 | epot = -76.2521909474295 | etot = -49.9334370082374 +182000 ekin = 6.9223854452692 | erot = 19.8970971418332 | epot = -76.7529195977591 | etot = -49.9334370106567 +183000 ekin = 6.82227592542438 | erot = 20.2982684170465 | epot = -77.0539813535525 | etot = -49.9334370110816 +184000 ekin = 6.68055376616976 | erot = 20.5336568135067 | epot = -77.1476475904173 | etot = -49.9334370107408 +185000 ekin = 6.49623294825599 | erot = 20.6104471437544 | epot = -77.0401171017128 | etot = -49.9334370097024 +186000 ekin = 6.27250921535801 | erot = 20.5422446873305 | epot = -76.7481909107551 | etot = -49.9334370080666 +187000 ekin = 6.01720154751183 | erot = 20.3471328407261 | epot = -76.2977713941873 | etot = -49.9334370059494 +188000 ekin = 5.7428668471506 | erot = 20.0458090594948 | epot = -75.7221129101201 | etot = -49.9334370034747 +189000 ekin = 5.46641873149775 | erot = 19.6593652976528 | epot = -75.0592210301642 | etot = -49.9334370010136 +190000 ekin = 5.20811212014886 | erot = 19.2080076862166 | epot = -74.3495568046827 | etot = -49.9334369983173 +191000 ekin = 4.98983337888141 | erot = 18.7117448291905 | epot = -73.6350152038298 | etot = -49.9334369957578 +192000 ekin = 4.83291851070435 | erot = 18.1889644778759 | epot = -72.955319982097 | etot = -49.9334369935167 +193000 ekin = 4.75584764391792 | erot = 17.6560155879512 | epot = -72.3453002236052 | etot = -49.9334369917361 +194000 ekin = 4.77223428975689 | erot = 17.1270435377798 | epot = -71.8327148180384 | etot = -49.9334369905017 +195000 ekin = 4.88948018808209 | erot = 16.6140592370673 | epot = -71.4369764149727 | etot = -49.9334369898233 +196000 ekin = 5.1083005979096 | erot = 16.1271747421851 | epot = -71.1689123297459 | etot = -49.9334369896512 +197000 ekin = 5.42311350133068 | erot = 15.674884801262 | epot = -71.0314352924916 | etot = -49.933436989899 +198000 ekin = 5.82310186418107 | erot = 15.2642611342814 | epot = -71.0207999889298 | etot = -49.9334369904673 +199000 ekin = 6.29365371082805 | erot = 14.9009682645996 | epot = -71.1280589666941 | etot = -49.9334369912664 +200000 ekin = 6.81787606879851 | erot = 14.5890840258075 | epot = -71.3403970868364 | etot = -49.9334369922304 +201000 ekin = 7.37794822150743 | erot = 14.3307857988509 | epot = -71.6421710136744 | etot = -49.933436993316 +202000 ekin = 7.95618720633342 | erot = 14.1260142258902 | epot = -72.0156384267153 | etot = -49.9334369944917 +203000 ekin = 8.53580140319792 | erot = 13.9722340620959 | epot = -72.4414724610271 | etot = -49.9334369957333 +204000 ekin = 9.1013769071154 | erot = 13.8643800543676 | epot = -72.8991939584938 | etot = -49.9334369970108 +205000 ekin = 9.63916729956859 | erot = 13.7950217250069 | epot = -73.3676260228673 | etot = -49.9334369982918 +206000 ekin = 10.1372494437245 | erot = 13.7547335571626 | epot = -73.8254200004241 | etot = -49.9334369995371 +207000 ekin = 10.5855843060159 | erot = 13.732603634447 | epot = -74.2516249411828 | etot = -49.9334370007199 +208000 ekin = 10.9759973534393 | erot = 13.7167490933392 | epot = -74.6261834485772 | etot = -49.9334370017987 +209000 ekin = 11.3020857284123 | erot = 13.6950342848359 | epot = -74.9305570159944 | etot = -49.9334370027462 +210000 ekin = 11.5590623102108 | erot = 13.6557304747726 | epot = -75.1482297885199 | etot = -49.9334370035364 +211000 ekin = 11.743555457024 | erot = 13.5881804316489 | epot = -75.2651728928179 | etot = -49.933437004145 +212000 ekin = 11.8533937432503 | erot = 13.4834670393962 | epot = -75.270297787206 | etot = -49.9334370045595 +213000 ekin = 11.8874054379687 | erot = 13.3351971168144 | epot = -75.1560395594899 | etot = -49.9334370047068 +214000 ekin = 11.8452570406685 | erot = 13.1395898321956 | epot = -74.9182838775613 | etot = -49.9334370046972 +215000 ekin = 11.7273549851568 | erot = 12.8956103790904 | epot = -74.5564023687323 | etot = -49.9334370044851 +216000 ekin = 11.5348514637298 | erot = 12.605158514261 | epot = -74.0734469820868 | etot = -49.9334370040961 +217000 ekin = 11.2698546386884 | erot = 12.2726360414478 | epot = -73.4759276836672 | etot = -49.9334370035311 +218000 ekin = 10.9360036470615 | erot = 11.9044881932645 | epot = -72.7739288430555 | etot = -49.9334370027295 +219000 ekin = 10.5395729894702 | erot = 11.5091078937322 | epot = -71.9821178847381 | etot = -49.9334370015357 +220000 ekin = 10.0911390958365 | erot = 11.097411340783 | epot = -71.1219874363391 | etot = -49.9334369997196 +221000 ekin = 9.60752759203356 | erot = 10.684023153567 | epot = -70.2249877426707 | etot = -49.9334369970702 +222000 ekin = 9.11332798616405 | erot = 10.2884385364035 | epot = -69.3352035161119 | etot = -49.9334369935443 +223000 ekin = 8.64094443085355 | erot = 9.93507521512118 | epot = -68.5094566353803 | etot = -49.9334369894056 +224000 ekin = 8.22827965337653 | erot = 9.65121040808823 | epot = -67.8129270467273 | etot = -49.9334369852625 +225000 ekin = 7.91390905933529 | erot = 9.46258313917753 | epot = -67.3099291804794 | etot = -49.9334369819666 +226000 ekin = 7.73074804872638 | erot = 9.38753011757455 | epot = -67.0517151464751 | etot = -49.9334369801742 +227000 ekin = 7.70009206552171 | erot = 9.4324347945387 | epot = -67.0659638404016 | etot = -49.9334369803412 +228000 ekin = 7.82788964264835 | erot = 9.58936456547093 | epot = -67.3506911902285 | etot = -49.9334369821092 +229000 ekin = 8.10285729534043 | erot = 9.84056039016023 | epot = -67.8768546713549 | etot = -49.9334369858542 +230000 ekin = 8.50059317628882 | erot = 10.1544474914874 | epot = -68.5884776580934 | etot = -49.9334369903171 +231000 ekin = 8.98918217097634 | erot = 10.493400619592 | epot = -69.4160197853296 | etot = -49.9334369947613 +232000 ekin = 9.53377851904336 | erot = 10.8217737548996 | epot = -70.2889892725803 | etot = -49.9334369986374 +233000 ekin = 10.1004633099891 | erot = 11.1105033366884 | epot = -71.1444036483339 | etot = -49.9334370016564 +234000 ekin = 10.6586122559862 | erot = 11.3394799941965 | epot = -71.9315292539587 | etot = -49.933437003776 +235000 ekin = 11.1819014328112 | erot = 11.4977277745786 | epot = -72.6130662125045 | etot = -49.9334370051147 +236000 ekin = 11.6484473656533 | erot = 11.5820119850548 | epot = -73.1638963565605 | etot = -49.9334370058524 +237000 ekin = 12.0359802131753 | erot = 11.595355433837 | epot = -73.5647726545008 | etot = -49.9334370074885 +238000 ekin = 12.321983609933 | erot = 11.5429422765438 | epot = -73.7983628944137 | etot = -49.933437007937 +239000 ekin = 12.492974786631 | erot = 11.42978605616 | epot = -73.8561978508056 | etot = -49.9334370080146 +240000 ekin = 12.5412393847428 | erot = 11.2618516717058 | epot = -73.7365280640612 | etot = -49.9334370076126 +241000 ekin = 12.4660778052252 | erot = 11.0462123362375 | epot = -73.4457271480702 | etot = -49.9334370066076 +242000 ekin = 12.2750005609619 | erot = 10.7914527512376 | epot = -72.9998903170934 | etot = -49.9334370048939 +243000 ekin = 11.9845096947873 | erot = 10.5081603107655 | epot = -72.4261070080154 | etot = -49.9334370024626 +244000 ekin = 11.6199359047039 | erot = 10.2090471828725 | epot = -71.7624200869645 | etot = -49.933436999388 +245000 ekin = 11.2141782120092 | erot = 9.90860612972013 | epot = -71.0562213376399 | etot = -49.9334369959106 +246000 ekin = 10.8049800665009 | erot = 9.62226262065073 | epot = -70.360679679554 | etot = -49.9334369924023 +247000 ekin = 10.4306724668839 | erot = 9.36498469828511 | epot = -69.729094154468 | etot = -49.933436989299 +248000 ekin = 10.1252005658391 | erot = 9.14967551152671 | epot = -69.2083130643951 | etot = -49.9334369870293 +249000 ekin = 9.91424863501444 | erot = 8.9857076584 | epot = -68.8333932790425 | etot = -49.933436985628 +250000 ekin = 9.81343088345104 | erot = 8.87752109616643 | epot = -68.62438896557 | etot = -49.9334369859525 +251000 ekin = 9.81990124695394 | erot = 8.82321712561625 | epot = -68.5765553598928 | etot = -49.9334369873226 +252000 ekin = 9.91845576761142 | erot = 8.81663197784687 | epot = -68.6685247348587 | etot = -49.9334369894004 +253000 ekin = 10.0857195322889 | erot = 8.84890482128012 | epot = -68.8680613453592 | etot = -49.9334369917902 +254000 ekin = 10.2944154464832 | erot = 8.91011045795646 | epot = -69.1379628985768 | etot = -49.9334369941372 +255000 ekin = 10.5172797771523 | erot = 8.99090198886087 | epot = -69.441618762225 | etot = -49.9334369962119 +256000 ekin = 10.7298060333139 | erot = 9.08318965779856 | epot = -69.746432689017 | etot = -49.9334369979045 +257000 ekin = 10.9117548400304 | erot = 9.1804779576876 | epot = -70.0256697969034 | etot = -49.9334369991854 +258000 ekin = 11.0477221380911 | erot = 9.27819694071461 | epot = -70.2593560788645 | etot = -49.9334370000588 +259000 ekin = 11.1271588600402 | erot = 9.37381103868267 | epot = -70.4344068992548 | etot = -49.9334370005319 +260000 ekin = 11.144277989349 | erot = 9.4669885218844 | epot = -70.5447035117475 | etot = -49.9334370005141 +261000 ekin = 11.0980856586685 | erot = 9.56016701501199 | epot = -70.5916896739975 | etot = -49.9334370003171 +262000 ekin = 10.990792721901 | erot = 9.65474247460802 | epot = -70.5789721960267 | etot = -49.9334369995176 +263000 ekin = 10.8295378178608 | erot = 9.75638049585337 | epot = -70.519355311848 | etot = -49.9334369981338 +264000 ekin = 10.6274954670416 | erot = 9.87566396380797 | epot = -70.4365964270709 | etot = -49.9334369962213 +265000 ekin = 10.4029385010157 | erot = 10.0259787584354 | epot = -70.3623542534483 | etot = -49.9334369939972 +266000 ekin = 10.1776742656856 | erot = 10.2209385120998 | epot = -70.332049769659 | etot = -49.9334369918736 +267000 ekin = 9.97447897986485 | erot = 10.4715477508093 | epot = -70.3794637208694 | etot = -49.9334369901952 +268000 ekin = 9.8139721808994 | erot = 10.783566213846 | epot = -70.5309753841262 | etot = -49.9334369893807 +269000 ekin = 9.71175762398456 | erot = 11.1545990385851 | epot = -70.7997936521884 | etot = -49.9334369896187 +270000 ekin = 9.67524675614719 | erot = 11.5728282294524 | epot = -71.1815119767594 | etot = -49.9334369911598 +271000 ekin = 9.70205034561387 | erot = 12.0171639615819 | epot = -71.652651300944 | etot = -49.9334369937482 +272000 ekin = 9.78119590231257 | erot = 12.4591961343061 | epot = -72.1738290335907 | etot = -49.933436996972 +273000 ekin = 9.89551530293124 | erot = 12.8671360105937 | epot = -72.6960883138042 | etot = -49.9334370002793 +274000 ekin = 10.0251036095171 | erot = 13.2107359457352 | epot = -73.1692765583625 | etot = -49.9334370031102 +275000 ekin = 10.150949712569 | erot = 13.4661171078245 | epot = -73.5505038254205 | etot = -49.933437005027 +276000 ekin = 10.2579077802708 | erot = 13.6195042882971 | epot = -73.8108490743491 | etot = -49.9334370057812 +277000 ekin = 10.3365003461967 | erot = 13.6692293787561 | epot = -73.9391667302895 | etot = -49.9334370053367 +278000 ekin = 10.3834483774467 | erot = 13.6258475790782 | epot = -73.9427329603413 | etot = -49.9334370038164 +279000 ekin = 10.4011507785881 | erot = 13.5106897711472 | epot = -73.8452775512625 | etot = -49.9334370015272 +280000 ekin = 10.396439812492 | erot = 13.3527125117171 | epot = -73.6825893230092 | etot = -49.9334369988 +281000 ekin = 10.3779527890325 | erot = 13.1828376404621 | epot = -73.4942274264329 | etot = -49.9334369969383 +282000 ekin = 10.353053740353 | erot = 13.0291459793171 | epot = -73.3156367147788 | etot = -49.9334369951087 +283000 ekin = 10.327058921166 | erot = 12.9150697625826 | epot = -73.1755656779531 | etot = -49.9334369942045 +284000 ekin = 10.3012154521656 | erot = 12.8544062464705 | epot = -73.0890586931117 | etot = -49.9334369944756 +285000 ekin = 10.2715544103146 | erot = 12.8490241982321 | epot = -73.0540156044477 | etot = -49.9334369959009 +286000 ekin = 10.2290782152192 | erot = 12.8892797632625 | epot = -73.0517949765434 | etot = -49.9334369980617 +287000 ekin = 10.1619978630791 | erot = 12.9580079590626 | epot = -73.0534428222875 | etot = -49.9334370001458 +288000 ekin = 10.0601300944757 | erot = 13.0376429488874 | epot = -73.0312100445687 | etot = -49.9334370012057 +289000 ekin = 9.92022159653657 | erot = 13.1179600214074 | epot = -72.9716186185652 | etot = -49.9334370006212 +290000 ekin = 9.74965131749931 | erot = 13.20061519463 | epot = -72.8837035106212 | etot = -49.9334369984919 +291000 ekin = 9.56608911179593 | erot = 13.2978259857988 | epot = -72.7973520932165 | etot = -49.9334369956217 +292000 ekin = 9.39289303103691 | erot = 13.4260428295595 | epot = -72.7523728535736 | etot = -49.9334369929772 +293000 ekin = 9.25289876825867 | erot = 13.5983001411172 | epot = -72.7846359009137 | etot = -49.9334369915379 +294000 ekin = 9.16176985520412 | erot = 13.8176522641924 | epot = -72.9128591109257 | etot = -49.9334369915292 +295000 ekin = 9.12570783653626 | erot = 14.0757418165445 | epot = -73.1348866458741 | etot = -49.9334369927933 +296000 ekin = 9.14197328685053 | erot = 14.3545965147162 | epot = -73.4300067964825 | etot = -49.9334369949157 +297000 ekin = 9.20093046429207 | erot = 14.6305016956182 | epot = -73.7648691574437 | etot = -49.9334369975334 +298000 ekin = 9.2882446434271 | erot = 14.8768842002814 | epot = -74.0985658445776 | etot = -49.9334370008691 +299000 ekin = 9.38785334981196 | erot = 15.064388648537 | epot = -74.3856790018766 | etot = -49.9334370035276 +300000 ekin = 9.4816591189654 | erot = 15.1708080546 | epot = -74.5859041795342 | etot = -49.9334370059688 +301000 ekin = 9.5500945687059 | erot = 15.1800632839206 | epot = -74.6635948608297 | etot = -49.9334370082032 +302000 ekin = 9.57201526804842 | erot = 15.0823927221984 | epot = -74.5878450007517 | etot = -49.9334370105049 +303000 ekin = 9.52471361884508 | erot = 14.8708920500116 | epot = -74.3290426817171 | etot = -49.9334370128604 +304000 ekin = 9.38481294458484 | erot = 14.540621173802 | epot = -73.8588711334567 | etot = -49.9334370150699 +305000 ekin = 9.13228587661077 | erot = 14.09113813024 | epot = -73.156861021935 | etot = -49.9334370150842 +306000 ekin = 8.75533716880198 | erot = 13.5286285172538 | epot = -72.2174027015838 | etot = -49.933437015528 +307000 ekin = 8.24994820429156 | erot = 12.8613386576974 | epot = -71.0447238754095 | etot = -49.9334370134205 +308000 ekin = 7.6456620760276 | erot = 12.1187367066657 | epot = -69.6978357833139 | etot = -49.9334370006206 +309000 ekin = 6.2156324931236 | erot = 10.8308134934624 | epot = -66.9798826117789 | etot = -49.933436625193 +310000 ekin = 6.98208788801171 | erot = 9.38517955464416 | epot = -66.3007041395919 | etot = -49.9334366969361 +311000 ekin = 8.46519197709966 | erot = 8.64607863222292 | epot = -67.0447073767713 | etot = -49.9334367674487 +312000 ekin = 8.66431616581154 | erot = 8.18423138032288 | epot = -66.7819843262681 | etot = -49.9334367801337 +313000 ekin = 8.8165745331513 | erot = 7.84806509573162 | epot = -66.5980764070118 | etot = -49.9334367781288 +314000 ekin = 8.92571410838771 | erot = 7.64505956838544 | epot = -66.5042104526792 | etot = -49.933436775906 +315000 ekin = 9.0190820076634 | erot = 7.57680806118989 | epot = -66.5293268431105 | etot = -49.9334367742572 +316000 ekin = 9.12426361175364 | erot = 7.63699444605061 | epot = -66.6946948314354 | etot = -49.9334367736311 +317000 ekin = 9.26338621517938 | erot = 7.81017000723729 | epot = -67.0069929987678 | etot = -49.9334367763511 +318000 ekin = 9.44365313230142 | erot = 8.06449733145515 | epot = -67.4415872427672 | etot = -49.9334367790106 +319000 ekin = 9.65799853892068 | erot = 8.3578104013044 | epot = -67.9492457228365 | etot = -49.9334367826114 +320000 ekin = 9.89196359098032 | erot = 8.64893573873188 | epot = -68.4743361164189 | etot = -49.9334367867067 +321000 ekin = 10.1233187755557 | erot = 8.89745069026426 | epot = -68.9542062564548 | etot = -49.9334367906348 +322000 ekin = 10.3265544624573 | erot = 9.06891954456067 | epot = -69.3289108006598 | etot = -49.9334367936418 +323000 ekin = 10.4783638188611 | erot = 9.14041960359969 | epot = -69.5522202175209 | etot = -49.9334367950602 +324000 ekin = 10.5626654861724 | erot = 9.10522153544385 | epot = -69.6013238161297 | etot = -49.9334367945135 +325000 ekin = 10.5736671948877 | erot = 8.97511339418284 | epot = -69.4822173812519 | etot = -49.9334367921813 +326000 ekin = 10.5161587200378 | erot = 8.77895419858649 | epot = -69.2285497068407 | etot = -49.9334367882164 +327000 ekin = 10.4032259690527 | erot = 8.56034165158865 | epot = -68.8970044041305 | etot = -49.9334367834891 +328000 ekin = 10.2524292214586 | erot = 8.37036212265245 | epot = -68.5562281228879 | etot = -49.9334367787768 +329000 ekin = 10.0824546438359 | erot = 8.25940958185205 | epot = -68.2753010003991 | etot = -49.9334367747112 +330000 ekin = 9.90858228191592 | erot = 8.27090994172825 | epot = -68.1129289954795 | etot = -49.9334367718353 +331000 ekin = 9.74053523958486 | erot = 8.43704440644557 | epot = -68.1110164162991 | etot = -49.9334367702687 +332000 ekin = 9.58326759569266 | erot = 8.77502618163732 | epot = -68.2917305473855 | etot = -49.9334367700556 +333000 ekin = 9.43734454313463 | erot = 9.28570909297036 | epot = -68.6564904072819 | etot = -49.9334367711769 +334000 ekin = 9.30005714166039 | erot = 9.95274790625269 | epot = -69.1862418212775 | etot = -49.9334367733644 +335000 ekin = 9.16539195140213 | erot = 10.746354620105 | epot = -69.845183347839 | etot = -49.9334367763319 +336000 ekin = 9.02588570624131 | erot = 11.6261652905767 | epot = -70.5854877765583 | etot = -49.9334367797403 +337000 ekin = 8.87412067608417 | erot = 12.5449700956901 | epot = -71.3525275550114 | etot = -49.9334367832371 +338000 ekin = 8.70391892935299 | erot = 13.4530941766793 | epot = -72.0904498925221 | etot = -49.9334367864898 +339000 ekin = 8.51126560344622 | erot = 14.3027075314391 | epot = -72.7474099241128 | etot = -49.9334367892274 +340000 ekin = 8.29488691398008 | erot = 15.051558155018 | epot = -73.2798818602634 | etot = -49.9334367912654 +341000 ekin = 8.05646205380742 | erot = 15.6657657386911 | epot = -73.6556645850059 | etot = -49.9334367925074 +342000 ekin = 7.80050981598662 | erot = 16.1215554932929 | epot = -73.8555021022114 | etot = -49.9334367929319 +343000 ekin = 7.53404165582583 | erot = 16.4060559812146 | epot = -73.8735344296017 | etot = -49.9334367925613 +344000 ekin = 7.26609676908243 | erot = 16.5174328472204 | epot = -73.7169664077419 | etot = -49.9334367914391 +345000 ekin = 7.00725922449314 | erot = 16.4646262362403 | epot = -73.4053222503512 | etot = -49.9334367896178 +346000 ekin = 6.7691981641755 | erot = 16.2668142751678 | epot = -72.9694492265128 | etot = -49.9334367871695 +347000 ekin = 6.56418602316419 | erot = 15.9525180661099 | epot = -72.450140873486 | etot = -49.9334367842119 +348000 ekin = 6.40447863711545 | erot = 15.5581119659957 | epot = -71.8960273840486 | etot = -49.9334367809374 +349000 ekin = 6.30143449814356 | erot = 15.1255022274363 | epot = -71.3603735032007 | etot = -49.9334367776209 +350000 ekin = 6.26433457360178 | erot = 14.6988992514335 | epot = -70.8966705996403 | etot = -49.933436774605 +351000 ekin = 6.29901365146823 | erot = 14.3208623426312 | epot = -70.5533127663506 | etot = -49.9334367722512 +352000 ekin = 6.40655985354709 | erot = 14.028028720756 | epot = -70.3680253451915 | etot = -49.9334367708884 +353000 ekin = 6.58240652259936 | erot = 13.8470668709055 | epot = -70.3629101642515 | etot = -49.9334367707467 +354000 ekin = 6.81609810136072 | erot = 13.7914168213514 | epot = -70.5409516946357 | etot = -49.9334367719236 +355000 ekin = 7.09188628776078 | erot = 13.859346964886 | epot = -70.8846700269952 | etot = -49.9334367743484 +356000 ekin = 7.3901553957234 | erot = 14.0337905267924 | epot = -71.3573827002843 | etot = -49.9334367777685 +357000 ekin = 7.68951512333227 | erot = 14.2842611187776 | epot = -71.9072130238845 | etot = -49.9334367817746 +358000 ekin = 7.96924870687919 | erot = 14.570797647429 | epot = -72.4734831401669 | etot = -49.9334367858587 +359000 ekin = 8.2117143183278 | erot = 14.849390118072 | epot = -72.9945412259058 | etot = -49.933436789506 +360000 ekin = 8.4043431652244 | erot = 15.077907948255 | epot = -73.4156879057563 | etot = -49.9334367922769 +361000 ekin = 8.54093730786782 | erot = 15.2234591172763 | epot = -73.6978332181843 | etot = -49.9334367930402 +362000 ekin = 8.62176162458802 | erot = 15.2683190552232 | epot = -73.8235174732551 | etot = -49.9334367934439 +363000 ekin = 8.65376226171903 | erot = 15.2009231864135 | epot = -73.7881222408649 | etot = -49.9334367927324 +364000 ekin = 8.65006194496262 | erot = 15.0202219537443 | epot = -73.603720689793 | etot = -49.9334367910861 +365000 ekin = 8.62864344793597 | erot = 14.7344841776725 | epot = -73.296564414414 | etot = -49.9334367888055 +366000 ekin = 8.61026816481815 | erot = 14.3587117763602 | epot = -72.9024167274379 | etot = -49.9334367862596 +367000 ekin = 8.61582393192867 | erot = 13.9116488824681 | epot = -72.4609095982132 | etot = -49.9334367838165 +368000 ekin = 8.66349013752459 | erot = 13.4130591643087 | epot = -72.0099860836029 | etot = -49.9334367817696 +369000 ekin = 8.76619052285202 | erot = 12.8818627721973 | epot = -71.5814900753349 | etot = -49.9334367802855 +370000 ekin = 8.92978412489859 | erot = 12.3354537574912 | epot = -71.1986746617739 | etot = -49.9334367793842 +371000 ekin = 9.15232413559173 | erot = 11.7901096915195 | epot = -70.8758706060823 | etot = -49.9334367789711 +372000 ekin = 9.42449522043855 | erot = 11.2619930178364 | epot = -70.6199250171681 | etot = -49.9334367788932 +373000 ekin = 9.73107815947679 | erot = 10.7680247395803 | epot = -70.4325396780573 | etot = -49.9334367790002 +374000 ekin = 10.053100239951 | erot = 10.326032584761 | epot = -70.3125696038944 | etot = -49.9334367791823 +375000 ekin = 10.3702930598245 | erot = 9.95400537168464 | epot = -70.2577352108757 | etot = -49.9334367793666 +376000 ekin = 10.6635382209447 | erot = 9.66873204742958 | epot = -70.2657070478932 | etot = -49.933436779519 +377000 ekin = 10.9144304196776 | erot = 9.48336618940908 | epot = -70.3312333903166 | etot = -49.9334367812299 +378000 ekin = 11.103325549013 | erot = 9.40465442429875 | epot = -70.4414167547338 | etot = -49.933436781422 +379000 ekin = 11.2228479613045 | erot = 9.43497166219392 | epot = -70.5912564051509 | etot = -49.9334367816525 +380000 ekin = 11.271576558861 | erot = 9.5704613639691 | epot = -70.7754747049176 | etot = -49.9334367820875 +381000 ekin = 11.2520704290916 | erot = 9.8002877649533 | epot = -70.9857949768742 | etot = -49.9334367828293 +382000 ekin = 11.1693057444588 | erot = 10.107053932204 | epot = -71.2097964605176 | etot = -49.9334367838548 +383000 ekin = 11.0296540359309 | erot = 10.4684110619634 | epot = -71.4315018829236 | etot = -49.9334367850292 +384000 ekin = 10.8406006584064 | erot = 10.8594456848205 | epot = -71.6334831293883 | etot = -49.9334367861614 +385000 ekin = 10.6110745203069 | erot = 11.2550567348637 | epot = -71.7995680421827 | etot = -49.9334367870121 +386000 ekin = 10.3514833909805 | erot = 11.6320380412151 | epot = -71.9169582201417 | etot = -49.9334367879461 +387000 ekin = 10.0722200977252 | erot = 11.9687897481426 | epot = -71.9744466347363 | etot = -49.9334367888684 +388000 ekin = 9.7822794238066 | erot = 12.2453759804176 | epot = -71.9610921940012 | etot = -49.933436789777 +389000 ekin = 9.48904126171733 | erot = 12.4455699111993 | epot = -71.868047963092 | etot = -49.9334367901753 +390000 ekin = 9.19880110587709 | erot = 12.5588554599113 | epot = -71.6910933561604 | etot = -49.933436790372 +391000 ekin = 8.918242432058 | erot = 12.5805139316032 | epot = -71.4321931531578 | etot = -49.9334367894965 +392000 ekin = 8.65757726895627 | erot = 12.517139994722 | epot = -71.1081540509929 | etot = -49.9334367873146 +393000 ekin = 8.43231332350369 | erot = 12.3882397426725 | epot = -70.7539898501441 | etot = -49.9334367839679 +394000 ekin = 8.2624725114046 | erot = 12.2242334615059 | epot = -70.4201427529966 | etot = -49.9334367800861 +395000 ekin = 8.16904684404172 | erot = 12.0605939409117 | epot = -70.1630775616002 | etot = -49.9334367766468 +396000 ekin = 8.16818394388242 | erot = 11.9294338996806 | epot = -70.0310546182253 | etot = -49.9334367746623 +397000 ekin = 8.26509438251124 | erot = 11.8511087055213 | epot = -70.049639862832 | etot = -49.9334367747995 +398000 ekin = 8.45014024157578 | erot = 11.8286142934143 | epot = -70.2121913121403 | etot = -49.9334367771502 +399000 ekin = 8.6987524085143 | erot = 11.8465357358579 | epot = -70.4787249255957 | etot = -49.9334367812235 +400000 ekin = 8.97515584925231 | erot = 11.8745399217553 | epot = -70.7831325571793 | etot = -49.9334367861717 +401000 ekin = 9.23841273737429 | erot = 11.8739232099322 | epot = -71.0457727383634 | etot = -49.9334367910569 +402000 ekin = 9.44890872720744 | erot = 11.8053354457297 | epot = -71.1876809679593 | etot = -49.9334367950221 +403000 ekin = 9.57405438451724 | erot = 11.6363946720614 | epot = -71.14388585391 | etot = -49.9334367973313 +404000 ekin = 9.5928007036691 | erot = 11.3485151617404 | epot = -70.8747526628644 | etot = -49.9334367974548 +405000 ekin = 9.49859029588566 | erot = 10.9420390046433 | epot = -70.3740660957166 | etot = -49.9334367951877 +406000 ekin = 9.30027519156694 | erot = 10.4381532175666 | epot = -69.6718651999623 | etot = -49.9334367908288 +407000 ekin = 9.02027468745158 | erot = 9.87620869142913 | epot = -68.8299201640438 | etot = -49.9334367851631 +408000 ekin = 8.69009310249299 | erot = 9.30670442540648 | epot = -67.9302343071062 | etot = -49.9334367792067 +409000 ekin = 8.34449651482658 | erot = 8.78220945748962 | epot = -67.0601427461887 | etot = -49.9334367738725 +410000 ekin = 8.01620286719304 | erot = 8.3492032696416 | epot = -66.2988429065259 | etot = -49.9334367696913 +411000 ekin = 7.53291151060122 | erot = 8.0811683150543 | epot = -65.5475166515716 | etot = -49.9334368259161 +412000 ekin = 6.47552839026797 | erot = 8.45821289441942 | epot = -64.8671779819811 | etot = -49.9334366972937 +413000 ekin = 6.24399442168091 | erot = 8.99561848800252 | epot = -65.1730495934321 | etot = -49.9334366837487 +414000 ekin = 6.18550934222995 | erot = 9.11685651465492 | epot = -65.2358025415403 | etot = -49.9334366846554 +415000 ekin = 6.19706191149651 | erot = 9.37263397423959 | epot = -65.5031325721774 | etot = -49.9334366864413 +416000 ekin = 6.27056156936149 | erot = 9.74301767921106 | epot = -65.9470159374681 | etot = -49.9334366888956 +417000 ekin = 6.39375612509216 | erot = 10.2017877091305 | epot = -66.5289805260617 | etot = -49.933436691839 +418000 ekin = 6.55151386110296 | erot = 10.7180824120525 | epot = -67.2030329682677 | etot = -49.9334366951123 +419000 ekin = 6.72687533387526 | erot = 11.2579372105411 | epot = -67.9182492429841 | etot = -49.9334366985678 +420000 ekin = 6.90190857993762 | erot = 11.7859069157948 | epot = -68.6212521977431 | etot = -49.9334367020106 +421000 ekin = 7.05869608071859 | erot = 12.2671743403968 | epot = -69.2593071262608 | etot = -49.9334367051454 +422000 ekin = 7.18084994343646 | erot = 12.6704427611153 | epot = -69.7847294121264 | etot = -49.9334367075746 +423000 ekin = 7.25563872117268 | erot = 12.9714590209547 | epot = -70.1605344510344 | etot = -49.933436708907 +424000 ekin = 7.27613764930075 | erot = 13.156278523218 | epot = -70.365852881431 | etot = -49.9334367089123 +425000 ekin = 7.24240438623258 | erot = 13.2229033437548 | epot = -70.3987444377157 | etot = -49.9334367077283 +426000 ekin = 7.1610236603134 | erot = 13.1802284318378 | epot = -70.274688797818 | etot = -49.9334367056668 +427000 ekin = 7.04323569563879 | erot = 13.0453653110707 | epot = -70.0220377098745 | etot = -49.933436703165 +428000 ekin = 6.90252931709304 | erot = 12.8399447979796 | epot = -69.6759108156707 | etot = -49.9334367005981 +429000 ekin = 6.75380655237798 | erot = 12.5877583897248 | epot = -69.2750016367671 | etot = -49.9334366946643 +430000 ekin = 6.6364393161603 | erot = 12.3309009158262 | epot = -68.9007769264194 | etot = -49.9334366944329 +431000 ekin = 6.56250777539565 | erot = 12.0862249118006 | epot = -68.5821693817131 | etot = -49.9334366945168 +432000 ekin = 6.52775743984955 | erot = 11.8551418290255 | epot = -68.3163359638247 | etot = -49.9334366949496 +433000 ekin = 6.52644586081814 | erot = 11.6363446464843 | epot = -68.0962272029086 | etot = -49.9334366956061 +434000 ekin = 6.54730069025113 | erot = 11.4229959687972 | epot = -67.9037333576728 | etot = -49.9334366986245 +435000 ekin = 6.57899083359573 | erot = 11.2084874066967 | epot = -67.7209149390736 | etot = -49.9334366987812 +436000 ekin = 6.61931202197109 | erot = 10.9928671140437 | epot = -67.5456158350657 | etot = -49.933436699051 +437000 ekin = 6.66568526291443 | erot = 10.7754455556379 | epot = -67.3745675179576 | etot = -49.9334366994052 +438000 ekin = 6.71519766408806 | erot = 10.55506263558 | epot = -67.2036969994596 | etot = -49.9334366997915 +439000 ekin = 6.76486690072405 | erot = 10.3306264414359 | epot = -67.0289300422963 | etot = -49.9334367001363 +440000 ekin = 6.81204485681802 | erot = 10.1018252021595 | epot = -66.8473067593264 | etot = -49.9334367003489 +441000 ekin = 6.85494025857256 | erot = 9.86991417524009 | epot = -66.6582911341172 | etot = -49.9334367003046 +442000 ekin = 6.89316565874743 | erot = 9.63860472643772 | epot = -66.4652070851845 | etot = -49.9334366999993 +443000 ekin = 6.92830085528458 | erot = 9.41426089210094 | epot = -66.2759984467546 | etot = -49.9334366993691 +444000 ekin = 6.96427254046885 | erot = 9.20573448271319 | epot = -66.1034437216215 | etot = -49.9334366984394 +445000 ekin = 7.0073492958572 | erot = 9.02391831398476 | epot = -65.9647043071472 | etot = -49.9334366973052 +446000 ekin = 7.0656799429788 | erot = 8.88054940608633 | epot = -65.879666045204 | etot = -49.9334366961389 +447000 ekin = 7.14826938537586 | erot = 8.78650081535244 | epot = -65.8682068958953 | etot = -49.933436695167 +448000 ekin = 7.26342746668016 | erot = 8.74982299480011 | epot = -65.9466871561239 | etot = -49.9334366946436 +449000 ekin = 7.4168889378824 | erot = 8.77375650825312 | epot = -66.1240821409271 | etot = -49.9334366947916 +450000 ekin = 7.60996195055432 | erot = 8.85525305881733 | epot = -66.3986517051388 | etot = -49.9334366957672 +451000 ekin = 7.83859627200702 | erot = 8.98479300397757 | epot = -66.7568259732047 | etot = -49.9334366972201 +452000 ekin = 8.09534654891772 | erot = 9.14858392354098 | epot = -67.1773671722563 | etot = -49.9334366997976 +453000 ekin = 8.3650191223508 | erot = 9.32480175712275 | epot = -67.6232575823107 | etot = -49.9334367028371 +454000 ekin = 8.62787482253382 | erot = 9.48861390842429 | epot = -68.0499254368569 | etot = -49.9334367058988 +455000 ekin = 8.86318683153382 | erot = 9.61656796363553 | epot = -68.4131915036354 | etot = -49.933436708466 +456000 ekin = 9.0530142210923 | erot = 9.69069539967442 | epot = -68.6771463307981 | etot = -49.9334367100314 +457000 ekin = 9.18315881760057 | erot = 9.70061032940521 | epot = -68.8172058578152 | etot = -49.9334367108094 +458000 ekin = 9.24739083883971 | erot = 9.64764046613612 | epot = -68.8284680142412 | etot = -49.9334367092654 +459000 ekin = 9.25548953029249 | erot = 9.54869554439529 | epot = -68.73762178105 | etot = -49.9334367063622 +460000 ekin = 9.22729166751897 | erot = 9.43094677908273 | epot = -68.5916751492267 | etot = -49.933436702625 +461000 ekin = 9.18866313207254 | erot = 9.32746380429799 | epot = -68.4495636352095 | etot = -49.9334366988389 +462000 ekin = 9.16559319440856 | erot = 9.27112965792235 | epot = -68.3701595482315 | etot = -49.9334366959006 +463000 ekin = 9.17773873092181 | erot = 9.28803491832685 | epot = -68.3992103437024 | etot = -49.9334366944537 +464000 ekin = 9.23342197533264 | erot = 9.39218062502171 | epot = -68.5590392952248 | etot = -49.9334366948705 +465000 ekin = 9.32780582037917 | erot = 9.58246294341779 | epot = -68.8437054607598 | etot = -49.9334366969628 +466000 ekin = 9.44464021677508 | erot = 9.84368987462365 | epot = -69.2217667915182 | etot = -49.9334367001195 +467000 ekin = 9.56120377686489 | erot = 10.1507714878325 | epot = -69.645411968183 | etot = -49.9334367034856 +468000 ekin = 9.65468489578409 | erot = 10.475088662173 | epot = -70.0632102642112 | etot = -49.9334367062541 +469000 ekin = 9.70785696606057 | erot = 10.7910978191412 | epot = -70.4323914930672 | etot = -49.9334367078654 +470000 ekin = 9.71262212180743 | erot = 11.0813447197849 | epot = -70.7274035497351 | etot = -49.9334367081428 +471000 ekin = 9.67073883343365 | erot = 11.3387370682795 | epot = -70.9429126090209 | etot = -49.9334367073077 +472000 ekin = 9.59191180299258 | erot = 11.5659397722382 | epot = -71.0912882809175 | etot = -49.9334367056867 +473000 ekin = 9.49111612469352 | erot = 11.7727565997393 | epot = -71.1973094281946 | etot = -49.9334367037618 +474000 ekin = 9.38501610879041 | erot = 11.9729251611007 | epot = -71.2913779718146 | etot = -49.9334367019235 +475000 ekin = 9.28887232928698 | erot = 12.1810906679857 | epot = -71.4033996977514 | etot = -49.9334367004787 +476000 ekin = 9.2141310973565 | erot = 12.4104297277118 | epot = -71.5579975245851 | etot = -49.9334366995168 +477000 ekin = 9.16769186028445 | erot = 12.6713688994059 | epot = -71.7724974588023 | etot = -49.933436699112 +478000 ekin = 9.15149095804248 | erot = 12.9706692104284 | epot = -72.0555968677513 | etot = -49.9334366992804 +479000 ekin = 9.16265639587432 | erot = 13.3106560519735 | epot = -72.4067491478726 | etot = -49.9334367000247 +480000 ekin = 9.19406563258848 | erot = 13.6885767381103 | epot = -72.816079072012 | etot = -49.9334367013133 +481000 ekin = 9.23518145366876 | erot = 14.0963491431682 | epot = -73.2649672998759 | etot = -49.933436703039 +482000 ekin = 9.27324003575734 | erot = 14.5212080503177 | epot = -73.7278847910509 | etot = -49.9334367049758 +483000 ekin = 9.29487863763872 | erot = 14.9475327814571 | epot = -74.1758481259612 | etot = -49.9334367068654 +484000 ekin = 9.28813070972074 | erot = 15.3594466797976 | epot = -74.5810140977355 | etot = -49.9334367082172 +485000 ekin = 9.24449800629232 | erot = 15.7449638956732 | epot = -74.922898610809 | etot = -49.9334367088435 +486000 ekin = 9.16033951360244 | erot = 16.0979673631151 | epot = -75.1917435854229 | etot = -49.9334367087053 +487000 ekin = 9.03726433391164 | erot = 16.4183746409809 | epot = -75.3890756828753 | etot = -49.9334367079828 +488000 ekin = 8.88140769754063 | erot = 16.7103217583864 | epot = -75.5251661629216 | etot = -49.9334367069945 +489000 ekin = 8.70193103279663 | erot = 16.9791336192514 | epot = -75.6145013581086 | etot = -49.9334367060605 +490000 ekin = 8.50932564384251 | erot = 17.2283334636958 | epot = -75.6710958129435 | etot = -49.9334367054052 +491000 ekin = 8.31402797836484 | erot = 17.4577039708778 | epot = -75.705168654349 | etot = -49.9334367051063 +492000 ekin = 8.12558483921523 | erot = 17.6628124157096 | epot = -75.7218339600475 | etot = -49.9334367051227 +493000 ekin = 7.95231204430058 | erot = 17.835813360966 | epot = -75.72156211062 | etot = -49.9334367053535 +494000 ekin = 7.80119073598032 | erot = 17.9669524472962 | epot = -75.7015798889816 | etot = -49.9334367057051 +495000 ekin = 7.67769081997738 | erot = 18.0460778615069 | epot = -75.6572053876297 | etot = -49.9334367061454 +496000 ekin = 7.58531059410177 | erot = 18.0636363740619 | epot = -75.5823836748741 | etot = -49.9334367067103 +497000 ekin = 7.52485262515086 | erot = 18.0110549917982 | epot = -75.4693443244026 | etot = -49.9334367074536 +498000 ekin = 7.49373543821652 | erot = 17.8809293893866 | epot = -75.3081015357701 | etot = -49.933436708167 +499000 ekin = 7.48617782569716 | erot = 17.6689103471198 | epot = -75.088524881848 | etot = -49.933436709031 +500000 ekin = 7.49347216210887 | erot = 17.3741777344939 | epot = -74.801086606235 | etot = -49.9334367096322 +501000 ekin = 7.5053796995748 | erot = 17.0010883509583 | epot = -74.4399047601992 | etot = -49.9334367096662 +502000 ekin = 7.5124851361138 | erot = 16.5621897687566 | epot = -74.0081116137953 | etot = -49.9334367089248 +503000 ekin = 7.50819446610193 | erot = 16.0791838293638 | epot = -73.5208150028409 | etot = -49.9334367073752 +504000 ekin = 7.49011586231213 | erot = 15.581868306886 | epot = -73.0054208743659 | etot = -49.9334367051677 +505000 ekin = 7.46056991973154 | erot = 15.1049042921319 | epot = -72.4989109145295 | etot = -49.9334367026661 +506000 ekin = 7.42616688343037 | erot = 14.6834712564248 | epot = -72.0430748400018 | etot = -49.9334367001466 +507000 ekin = 7.39661274009595 | erot = 14.3486660366054 | epot = -71.6787154747788 | etot = -49.9334366980775 +508000 ekin = 7.38281606550075 | erot = 14.1223813055505 | epot = -71.4386340679509 | etot = -49.9334366968997 +509000 ekin = 7.39402992163552 | erot = 14.0119926346298 | epot = -71.3394592535268 | etot = -49.9334366972615 +510000 ekin = 7.4348791744325 | erot = 14.0064549706487 | epot = -71.3747708439909 | etot = -49.9334366989097 +511000 ekin = 7.50576717996981 | erot = 14.0784238743036 | epot = -71.5176277563004 | etot = -49.933436702027 +512000 ekin = 7.60119561213566 | erot = 14.1838211435082 | epot = -71.71845346191 | etot = -49.9334367062662 +513000 ekin = 7.71044568679074 | erot = 14.2667319446144 | epot = -71.9106143423507 | etot = -49.9334367109455 +514000 ekin = 7.8197874776503 | erot = 14.2680211759099 | epot = -72.0212453686592 | etot = -49.933436715099 +515000 ekin = 7.9159515092748 | erot = 14.1367309758411 | epot = -71.986119202766 | etot = -49.93343671765 +516000 ekin = 7.99023839625879 | erot = 13.8421209122757 | epot = -71.7657960262611 | etot = -49.9334367177266 +517000 ekin = 8.04205550959456 | erot = 13.3828818540722 | epot = -71.3583740786968 | etot = -49.9334367150301 +518000 ekin = 8.08036426889104 | erot = 12.7898538338779 | epot = -70.8036548128079 | etot = -49.933436710039 +519000 ekin = 8.12206393604654 | erot = 12.1205081665698 | epot = -70.1760088064841 | etot = -49.9334367038678 +520000 ekin = 8.18764894631014 | erot = 11.446875997564 | epot = -69.5679616417302 | etot = -49.9334366978561 +521000 ekin = 8.29566353774508 | erot = 10.8412363960475 | epot = -69.0703366269248 | etot = -49.9334366931322 +522000 ekin = 8.45774428963588 | erot = 10.3639645177985 | epot = -68.7551454978129 | etot = -49.9334366903786 +523000 ekin = 8.675470703323 | erot = 10.0559571764092 | epot = -68.6648645695377 | etot = -49.9334366898055 +524000 ekin = 8.93944864499587 | erot = 9.93579310864772 | epot = -68.8086784449005 | etot = -49.9334366912569 +525000 ekin = 9.23044472111655 | erot = 10.0004752134417 | epot = -69.1643566289133 | etot = -49.9334366943551 +526000 ekin = 9.52203491659237 | erot = 10.228330720636 | epot = -69.683802335846 | etot = -49.9334366986176 +527000 ekin = 9.78409599196242 | erot = 10.5829813009894 | epot = -70.300513996481 | etot = -49.9334367035292 +528000 ekin = 9.98654469598818 | erot = 11.0178490697343 | epot = -70.9378304742832 | etot = -49.9334367085607 +529000 ekin = 10.1029539602098 | erot = 11.4811633032952 | epot = -71.5175539766568 | etot = -49.9334367131518 +530000 ekin = 10.1138818471058 | erot = 11.9216268521084 | epot = -71.9689454159332 | etot = -49.933436716719 +531000 ekin = 10.009768376694 | erot = 12.2946121702168 | epot = -72.2378172656381 | etot = -49.9334367187274 +532000 ekin = 9.79306563783147 | erot = 12.5680717026784 | epot = -72.2945740593373 | etot = -49.9334367188274 +533000 ekin = 9.47905160964921 | erot = 12.7267270061902 | epot = -72.1392153328364 | etot = -49.9334367169971 +534000 ekin = 9.09480598117682 | erot = 12.7731458504392 | epot = -71.8013885452047 | etot = -49.9334367135886 +535000 ekin = 8.67621596360844 | erot = 12.7252467736192 | epot = -71.3348994464689 | etot = -49.9334367092412 +536000 ekin = 8.26347380203143 | erot = 12.611110006877 | epot = -70.8080205135961 | etot = -49.9334367046877 +537000 ekin = 7.8959905961466 | erot = 12.4628737027761 | epot = -70.2923009994975 | etot = -49.9334367005748 +538000 ekin = 7.60773288320374 | erot = 12.3114435936286 | epot = -69.852613174175 | etot = -49.9334366973427 +539000 ekin = 7.42371159255836 | erot = 12.1829376490116 | epot = -69.5400859367976 | etot = -49.9334366952277 +540000 ekin = 7.35791077730336 | erot = 12.0968490256517 | epot = -69.3881964972587 | etot = -49.9334366943036 +541000 ekin = 7.41256804389062 | erot = 12.0653576080878 | epot = -69.4113623465337 | etot = -49.9334366945552 +542000 ekin = 7.57853605047927 | erot = 12.0931906688322 | epot = -69.6051634152252 | etot = -49.9334366959138 +543000 ekin = 7.83646941918601 | erot = 12.1777647791037 | epot = -69.9476708965313 | etot = -49.9334366982416 +544000 ekin = 8.15871763046595 | erot = 12.3097728231561 | epot = -70.4019271549212 | etot = -49.9334367012991 +545000 ekin = 8.51194808028798 | erot = 12.4746658404529 | epot = -70.9200506254413 | etot = -49.9334367047004 +546000 ekin = 8.86055542994395 | erot = 12.6554193668289 | epot = -71.4494115046975 | etot = -49.9334367079246 +547000 ekin = 9.17075162004728 | erot = 12.8364725166905 | epot = -71.9406608471334 | etot = -49.9334367103957 +548000 ekin = 9.41490179015865 | erot = 13.0079503311565 | epot = -72.3562888329616 | etot = -49.9334367116464 +549000 ekin = 9.57534656747892 | erot = 13.1686979374621 | epot = -72.6774812164065 | etot = -49.9334367114655 +550000 ekin = 9.6468620904745 | erot = 13.3267810142959 | epot = -72.9070798147489 | etot = -49.9334367099785 +551000 ekin = 9.6371528675885 | erot = 13.497010971565 | epot = -73.0676005467578 | etot = -49.9334367076043 +552000 ekin = 9.56521103052548 | erot = 13.696204125115 | epot = -73.1948518605858 | etot = -49.9334367049453 +553000 ekin = 9.45778037488728 | erot = 13.9376030903989 | epot = -73.3288201679348 | etot = -49.9334367026486 +554000 ekin = 9.34444856533031 | erot = 14.2259329986005 | epot = -73.5038182652216 | etot = -49.9334367012908 +555000 ekin = 9.25213586060062 | erot = 14.5541873410933 | epot = -73.7397599029621 | etot = -49.9334367012682 +556000 ekin = 9.19999740115139 | erot = 14.902773179047 | epot = -74.0362072829086 | etot = -49.9334367027102 +557000 ekin = 9.19858106837153 | erot = 15.24186260026 | epot = -74.3738803738764 | etot = -49.9334367052449 +558000 ekin = 9.24425546361931 | erot = 15.5331606763114 | epot = -74.710852849054 | etot = -49.9334367091233 +559000 ekin = 9.31861665848668 | erot = 15.7359099531063 | epot = -74.9879633246597 | etot = -49.9334367130667 +560000 ekin = 9.39695059697467 | erot = 15.8150009570236 | epot = -75.1453882703886 | etot = -49.9334367163903 +561000 ekin = 9.45314011687707 | erot = 15.7467098709177 | epot = -75.1332867062887 | etot = -49.9334367184939 +562000 ekin = 9.4644325074614 | erot = 15.5232568985045 | epot = -74.9211261249237 | etot = -49.9334367189578 +563000 ekin = 9.41516469931819 | erot = 15.156724981701 | epot = -74.5053263981417 | etot = -49.9334367171225 +564000 ekin = 9.29889627205163 | erot = 14.6799119626611 | epot = -73.9122449488013 | etot = -49.9334367140885 +565000 ekin = 9.11880310142311 | erot = 14.1400031739786 | epot = -73.1922429851253 | etot = -49.9334367097237 +566000 ekin = 8.88664822041088 | erot = 13.5965040767949 | epot = -72.4165890017699 | etot = -49.9334367045641 +567000 ekin = 8.62095363300708 | erot = 13.1147978258941 | epot = -71.6691881581016 | etot = -49.9334366992005 +568000 ekin = 8.34502941992304 | erot = 12.7577046249506 | epot = -71.0361707402357 | etot = -49.9334366953621 +569000 ekin = 8.08308251281923 | erot = 12.5716587302871 | epot = -70.5881779351587 | etot = -49.9334366920524 +570000 ekin = 7.85931792271714 | erot = 12.5845592067235 | epot = -70.3773138202899 | etot = -49.9334366908492 +571000 ekin = 7.69515957552165 | erot = 12.7948834197191 | epot = -70.4234796877045 | etot = -49.9334366924637 +572000 ekin = 7.60396111749303 | erot = 13.1643540857624 | epot = -70.7017519004665 | etot = -49.9334366972111 +573000 ekin = 7.58730164860276 | erot = 13.6192730322753 | epot = -71.1400113849639 | etot = -49.9334367040858 +574000 ekin = 7.63520361164767 | erot = 14.0643105451696 | epot = -71.6329508681007 | etot = -49.9334367112835 +575000 ekin = 7.7308015611837 | erot = 14.4044632196782 | epot = -72.0687014976682 | etot = -49.9334367168064 +576000 ekin = 7.85689248444025 | erot = 14.5664691504238 | epot = -72.3567983546925 | etot = -49.9334367198285 +577000 ekin = 8.00091593742018 | erot = 14.5094673832396 | epot = -72.4438200407052 | etot = -49.9334367200454 +578000 ekin = 8.15665258272852 | erot = 14.2276209559902 | epot = -72.3177102567398 | etot = -49.9334367180211 +579000 ekin = 8.32306728067564 | erot = 13.7443245549445 | epot = -72.0008285502556 | etot = -49.9334367146355 +580000 ekin = 8.50340996053175 | erot = 13.1029754976368 | epot = -71.5398221683346 | etot = -49.9334367101661 +581000 ekin = 8.70208311707815 | erot = 12.3569061227601 | epot = -70.9924259463535 | etot = -49.9334367065152 +582000 ekin = 8.91777039453314 | erot = 11.5600287828855 | epot = -70.4112358806671 | etot = -49.9334367032485 +583000 ekin = 9.14731913961815 | erot = 10.7633073834542 | epot = -69.8440632236325 | etot = -49.9334367005601 +584000 ekin = 9.3857721081823 | erot = 10.0114551308676 | epot = -69.3306639376224 | etot = -49.9334366985725 +585000 ekin = 9.62647735601733 | erot = 9.34056459168138 | epot = -68.9004786450718 | etot = -49.9334366973731 +586000 ekin = 9.86132138678038 | erot = 8.77626879108137 | epot = -68.5710268748886 | etot = -49.9334366970268 +587000 ekin = 10.0810752649667 | erot = 8.3323562130503 | epot = -68.3468681755626 | etot = -49.9334366975456 +588000 ekin = 10.2759188426488 | erot = 8.01010405484645 | epot = -68.2194595963449 | etot = -49.9334366988497 +589000 ekin = 10.436242283354 | erot = 7.79886753310536 | epot = -68.1685465171737 | etot = -49.9334367007143 +590000 ekin = 10.553793739994 | erot = 7.67891225372246 | epot = -68.1661426964919 | etot = -49.9334367027754 +591000 ekin = 10.6230840083776 | erot = 7.62453842360011 | epot = -68.1810591364858 | etot = -49.9334367045081 +592000 ekin = 10.6427223550897 | erot = 7.61008622177964 | epot = -68.1862452824274 | etot = -49.9334367055581 +593000 ekin = 10.6162293457026 | erot = 7.6153063463023 | epot = -68.1649723976523 | etot = -49.9334367056474 +594000 ekin = 10.5518689631298 | erot = 7.6291186151185 | epot = -68.1144242830721 | etot = -49.9334367048238 +595000 ekin = 10.4613549146384 | erot = 7.65041575232207 | epot = -68.0452073703513 | etot = -49.9334367033908 +596000 ekin = 10.3577397595008 | erot = 7.68597457794039 | epot = -67.9771510392169 | etot = -49.9334367017757 +597000 ekin = 10.2530110984132 | erot = 7.74702054972167 | epot = -67.9334683485101 | etot = -49.9334367003752 +598000 ekin = 10.155839607293 | erot = 7.84502642240808 | epot = -67.9343027291996 | etot = -49.9334366994986 +599000 ekin = 10.071645676352 | erot = 7.98815266718876 | epot = -67.9932350425499 | etot = -49.9334366990092 +600000 ekin = 10.0026338980498 | erot = 8.18253713496056 | epot = -68.1186077320192 | etot = -49.9334366990089 +601000 ekin = 9.94654163032188 | erot = 8.4316149652901 | epot = -68.3115932943765 | etot = -49.9334366987646 +602000 ekin = 9.9021377201314 | erot = 8.7343430837155 | epot = -68.5699175034191 | etot = -49.9334366995722 +603000 ekin = 9.86461425676751 | erot = 9.08804689163901 | epot = -68.8860978487218 | etot = -49.9334367003152 +604000 ekin = 9.82582394713229 | erot = 9.49104521649029 | epot = -69.2503058645391 | etot = -49.9334367009165 +605000 ekin = 9.77966552472142 | erot = 9.94153338240772 | epot = -69.6546356085775 | etot = -49.9334367014483 +606000 ekin = 9.7222259251532 | erot = 10.436343641277 | epot = -70.0920062685874 | etot = -49.9334367021572 +607000 ekin = 9.65083110472607 | erot = 10.9682113934817 | epot = -70.5524792017342 | etot = -49.9334367035264 +608000 ekin = 9.56210695279502 | erot = 11.5218646669798 | epot = -71.0174083255813 | etot = -49.9334367058065 +609000 ekin = 9.44922522118175 | erot = 12.0704423054891 | epot = -71.4531042366253 | etot = -49.9334367099545 +610000 ekin = 9.30054046558592 | erot = 12.5719096406672 | epot = -71.8058868204232 | etot = -49.9334367141701 +611000 ekin = 9.09998277426936 | erot = 12.9832358345976 | epot = -72.0166553266489 | etot = -49.933436717782 +612000 ekin = 8.83381798261941 | erot = 13.2691152694542 | epot = -72.0363699714117 | etot = -49.9334367193381 +613000 ekin = 8.49783282733212 | erot = 13.4145896843968 | epot = -71.8458592296073 | etot = -49.9334367178784 +614000 ekin = 8.10282385729063 | erot = 13.4329804231055 | epot = -71.4692409938747 | etot = -49.9334367134786 +615000 ekin = 7.6754843053033 | erot = 13.3639670455377 | epot = -70.9728880580651 | etot = -49.9334367072241 +616000 ekin = 7.25407898483605 | erot = 13.2628400894521 | epot = -70.4503557749191 | etot = -49.9334367006309 +617000 ekin = 6.88089060450539 | erot = 13.1866181608022 | epot = -70.0009454603096 | etot = -49.9334366950021 +618000 ekin = 6.59435266200065 | erot = 13.1829361442061 | epot = -69.710725497309 | etot = -49.9334366911023 +619000 ekin = 6.42302569831928 | erot = 13.284295457854 | epot = -69.6407578453659 | etot = -49.9334366891927 +620000 ekin = 6.38233280989394 | erot = 13.5068914943409 | epot = -69.8226609933189 | etot = -49.933436689084 +621000 ekin = 6.47407410490947 | erot = 13.8532244873708 | epot = -70.2607352827226 | etot = -49.9334366904423 +622000 ekin = 6.6882328973603 | erot = 14.3148945805657 | epot = -70.9365641707862 | etot = -49.9334366928603 +623000 ekin = 7.00613993436046 | erot = 14.8751185925638 | epot = -71.8146952230787 | etot = -49.9334366961545 +624000 ekin = 7.40369975393462 | erot = 15.5093236026483 | epot = -72.8464600566424 | etot = -49.9334367000594 +625000 ekin = 7.85341892233954 | erot = 16.1852180464027 | epot = -73.9720736736374 | etot = -49.9334367048952 +626000 ekin = 8.324719146602 | erot = 16.8599319289495 | epot = -75.1180877864706 | etot = -49.9334367109191 +627000 ekin = 8.78345982137352 | erot = 17.4776172005369 | epot = -76.1945137398586 | etot = -49.9334367179482 +628000 ekin = 9.19295493488487 | erot = 17.9720241171043 | epot = -77.0984157768825 | etot = -49.9334367248933 +629000 ekin = 9.51863748538358 | erot = 18.2775776956347 | epot = -77.7296519108779 | etot = -49.9334367298596 +630000 ekin = 9.73601789214728 | erot = 18.3475811088435 | epot = -78.0170357280286 | etot = -49.9334367270378 +631000 ekin = 9.84717031282253 | erot = 18.1774007976277 | epot = -77.9580078352772 | etot = -49.933436724827 +632000 ekin = 9.86514165731601 | erot = 17.7977961669757 | epot = -77.5963745438562 | etot = -49.9334367195645 +633000 ekin = 9.80741211214886 | erot = 17.262632153246 | epot = -77.0034809785188 | etot = -49.9334367131239 +634000 ekin = 9.69704834099391 | erot = 16.6375206672738 | epot = -76.2680057155986 | etot = -49.9334367073309 +635000 ekin = 9.55480062387112 | erot = 15.9824182746176 | epot = -75.4706556016888 | etot = -49.9334367032001 +636000 ekin = 9.3944337691337 | erot = 15.3418801348258 | epot = -74.6697506047724 | etot = -49.9334367008129 +637000 ekin = 9.2220720857669 | erot = 14.7441119802455 | epot = -73.8996207656773 | etot = -49.9334366996649 +638000 ekin = 9.03836092901136 | erot = 14.2055872727831 | epot = -73.1773849008786 | etot = -49.9334366990841 +639000 ekin = 8.8417163270111 | erot = 13.7372137345065 | epot = -72.5123667600205 | etot = -49.9334366985029 +640000 ekin = 8.63137043880964 | erot = 13.34938465084 | epot = -71.9141917872224 | etot = -49.9334366975728 +641000 ekin = 8.40954916880358 | erot = 13.0548513789323 | epot = -71.3978372439143 | etot = -49.9334366961784 +642000 ekin = 8.18255898210743 | erot = 12.8693803232219 | epot = -70.9853759997273 | etot = -49.933436694398 +643000 ekin = 7.96078880311479 | erot = 12.8106076124048 | epot = -70.7048331079812 | etot = -49.9334366924617 +644000 ekin = 7.75858397895701 | erot = 12.895046023422 | epot = -70.5870666931113 | etot = -49.9334366907323 +645000 ekin = 7.59153605359928 | erot = 13.1346881329343 | epot = -70.659660876219 | etot = -49.9334366896854 +646000 ekin = 7.4714219313018 | erot = 13.5357483886256 | epot = -70.9406070095256 | etot = -49.9334366895982 +647000 ekin = 7.40688255499808 | erot = 14.093807462216 | epot = -71.434126708072 | etot = -49.9334366908579 +648000 ekin = 7.3947726179394 | erot = 14.7853448582919 | epot = -72.1135541746406 | etot = -49.9334366984093 +649000 ekin = 7.41215148581707 | erot = 15.5579695689084 | epot = -72.9035577588663 | etot = -49.9334367041409 +650000 ekin = 7.43748369398846 | erot = 16.3522656883817 | epot = -73.723186092836 | etot = -49.9334367104659 +651000 ekin = 7.44712966941582 | erot = 17.1032791639477 | epot = -74.4838455493625 | etot = -49.933436715999 +652000 ekin = 7.42218365700039 | erot = 17.7519733432208 | epot = -75.1075937196659 | etot = -49.9334367194447 +653000 ekin = 7.35498154076254 | erot = 18.256631588447 | epot = -75.5450498494313 | etot = -49.9334367202218 +654000 ekin = 7.2517712716901 | erot = 18.598343368647 | epot = -75.7835513590574 | etot = -49.9334367187203 +655000 ekin = 7.13014467414996 | erot = 18.7785589482672 | epot = -75.8421403383857 | etot = -49.9334367159685 +656000 ekin = 7.01280585603195 | erot = 18.811498691348 | epot = -75.7577412603866 | etot = -49.9334367130066 +657000 ekin = 6.92098821809362 | erot = 18.7164621309898 | epot = -75.5708870595303 | etot = -49.933436710447 +658000 ekin = 6.87020252984082 | erot = 18.5133762498954 | epot = -75.3170154881713 | etot = -49.9334367084351 +659000 ekin = 6.86904868061524 | erot = 18.221622832328 | epot = -75.024108219808 | etot = -49.9334367068648 +660000 ekin = 6.9202440611907 | erot = 17.8601865760474 | epot = -74.7138673428541 | etot = -49.933436705616 +661000 ekin = 7.02250789851937 | erot = 17.4471787302428 | epot = -74.4031233334707 | etot = -49.9334367047086 +662000 ekin = 7.1721656622903 | erot = 16.9978194560425 | epot = -74.1034218226649 | etot = -49.9334367043321 +663000 ekin = 7.36379572134484 | erot = 16.5210347162929 | epot = -73.8182671424275 | etot = -49.9334367047897 +664000 ekin = 7.58974310926842 | erot = 16.015745821036 | epot = -73.5389256366374 | etot = -49.933436706333 +665000 ekin = 7.83889852379622 | erot = 15.4688426540646 | epot = -73.2411778867683 | etot = -49.9334367089075 +666000 ekin = 8.09569815914898 | erot = 14.8574040047694 | epot = -72.8865388758488 | etot = -49.9334367119304 +667000 ekin = 8.34047460991551 | erot = 14.1568873291622 | epot = -72.4307986534121 | etot = -49.9334367143344 +668000 ekin = 8.55167804704053 | erot = 13.3539231505273 | epot = -71.8390379125769 | etot = -49.9334367150091 +669000 ekin = 8.70925293287445 | erot = 12.4582854453855 | epot = -71.1009750916909 | etot = -49.933436713431 +670000 ekin = 8.79758177059704 | erot = 11.5072080473696 | epot = -70.2382265279456 | etot = -49.933436709979 +671000 ekin = 8.806829701508 | erot = 10.5590297335602 | epot = -69.2992961407165 | etot = -49.9334367056483 +672000 ekin = 8.73288275171984 | erot = 9.67972128063836 | epot = -68.3460407337836 | etot = -49.9334367014254 +673000 ekin = 8.57696192212147 | erot = 8.92953158876448 | epot = -67.4399302087297 | etot = -49.9334366978437 +674000 ekin = 8.34564071467256 | erot = 8.35517289115185 | epot = -66.6342503007804 | etot = -49.933436694956 +675000 ekin = 8.05103177970298 | erot = 7.98833216293152 | epot = -65.9728006352283 | etot = -49.9334366925938 +676000 ekin = 7.7104008201603 | erot = 7.84792602077389 | epot = -65.4917635315679 | etot = -49.9334366906337 +677000 ekin = 7.34474807581417 | erot = 7.94294820989321 | epot = -65.2211329748236 | etot = -49.9334366891162 +678000 ekin = 6.97652326988432 | erot = 8.273959425869 | epot = -65.1839193839974 | etot = -49.9334366882441 +679000 ekin = 6.62703502456099 | erot = 8.8326449186269 | epot = -65.3931166315143 | etot = -49.9334366883265 +680000 ekin = 6.31408234083374 | erot = 9.59961963416757 | epot = -65.847138664739 | etot = -49.9334366897377 +681000 ekin = 6.05007024097138 | erot = 10.5409249737469 | epot = -66.5244319075782 | etot = -49.9334366928599 +682000 ekin = 5.84069686117359 | erot = 11.6040232368198 | epot = -67.3781567959513 | etot = -49.9334366979579 +683000 ekin = 5.68441215099936 | erot = 12.7150399583984 | epot = -68.3328888143209 | etot = -49.9334367049231 +684000 ekin = 5.57317083691089 | erot = 13.7803400926936 | epot = -69.2869476425548 | etot = -49.9334367129503 +685000 ekin = 5.49512330343633 | erot = 14.6959075814906 | epot = -70.1244676053778 | etot = -49.9334367204509 +686000 ekin = 5.43923671977557 | erot = 15.3654260750359 | epot = -70.7380995202957 | etot = -49.9334367254842 +687000 ekin = 5.4003758453289 | erot = 15.7221888728928 | epot = -71.0560014449076 | etot = -49.9334367266859 +688000 ekin = 5.38224990758936 | erot = 15.744983026696 | epot = -71.0606696583123 | etot = -49.9334367240269 +689000 ekin = 5.39639776099312 | erot = 15.4596385605578 | epot = -70.7894730403118 | etot = -49.9334367187609 +690000 ekin = 5.45787871144207 | erot = 14.9262956796592 | epot = -70.3176111037086 | etot = -49.9334367126074 +691000 ekin = 5.58031564629653 | erot = 14.2204427974029 | epot = -69.7341951506146 | etot = -49.9334367069152 +692000 ekin = 5.77268021078934 | erot = 13.4168709007514 | epot = -69.1229878130452 | etot = -49.9334367015044 +693000 ekin = 6.03848572893413 | erot = 12.5833910056357 | epot = -68.5553134330701 | etot = -49.9334366985003 +694000 ekin = 6.37471136529004 | erot = 11.7714633111127 | epot = -68.0796113729147 | etot = -49.933436696512 +695000 ekin = 6.77415007797664 | erot = 11.0181330989382 | epot = -67.7257198722996 | etot = -49.9334366953848 +696000 ekin = 7.22672456210878 | erot = 10.3500991256303 | epot = -67.5102603827706 | etot = -49.9334366950315 +697000 ekin = 7.71965128610211 | erot = 9.78480932550617 | epot = -67.4378973070206 | etot = -49.9334366954123 +698000 ekin = 8.23736470679943 | erot = 9.33123654404228 | epot = -67.5020379473337 | etot = -49.933436696492 +699000 ekin = 8.76153382981944 | erot = 8.99061023090674 | epot = -67.6855807589161 | etot = -49.9334366981899 +700000 ekin = 9.2715215974341 | erot = 8.75737705398687 | epot = -67.962335351764 | etot = -49.933436700343 +701000 ekin = 9.74214098374746 | erot = 8.61946007694512 | epot = -68.2950377641907 | etot = -49.9334367034981 +702000 ekin = 10.1452112687015 | erot = 8.55928312120505 | epot = -68.6379310960394 | etot = -49.9334367061329 +703000 ekin = 10.4587930030361 | erot = 8.55974434414932 | epot = -68.9519740551977 | etot = -49.9334367080123 +704000 ekin = 10.6678411441203 | erot = 8.60820420723839 | epot = -69.2094820600658 | etot = -49.9334367087071 +705000 ekin = 10.7665498374596 | erot = 8.70023426604803 | epot = -69.4002208115681 | etot = -49.9334367080605 +706000 ekin = 10.7588048076212 | erot = 8.84126944064561 | epot = -69.5335109545564 | etot = -49.9334367062896 +707000 ekin = 10.6564483688995 | erot = 9.04518277440377 | epot = -69.6350678472186 | etot = -49.9334367039153 +708000 ekin = 10.4759748100134 | erot = 9.33018435423022 | epot = -69.7395958657862 | etot = -49.9334367015426 +709000 ekin = 10.2349383723162 | erot = 9.71377701816848 | epot = -69.8821520901019 | etot = -49.9334366996172 +710000 ekin = 9.94939019034938 | erot = 10.2088106032918 | epot = -70.0916374919401 | etot = -49.9334366982989 +711000 ekin = 9.63303801869973 | erot = 10.8217465783858 | epot = -70.388221294592 | etot = -49.9334366975064 +712000 ekin = 9.2979059702487 | erot = 11.5527669206084 | epot = -70.7841095879486 | etot = -49.9334366970915 +713000 ekin = 8.95557547299259 | erot = 12.3963504873229 | epot = -71.2853626573237 | etot = -49.9334366970082 +714000 ekin = 8.617973595347 | erot = 13.3409900929415 | epot = -71.8924003856787 | etot = -49.9334366973902 +715000 ekin = 8.29712952353144 | erot = 14.3676387566984 | epot = -72.5982049787211 | etot = -49.9334366984912 +716000 ekin = 8.00398725900128 | erot = 15.4475133380728 | epot = -73.3849372976347 | etot = -49.9334367005607 +717000 ekin = 7.74683519043469 | erot = 16.5404526855597 | epot = -74.2207245796401 | etot = -49.9334367036457 +718000 ekin = 7.52982507900723 | erot = 17.5950557079123 | epot = -75.0583174948218 | etot = -49.9334367079023 +719000 ekin = 7.35243516423642 | erot = 18.5497013195426 | epot = -75.8355731964305 | etot = -49.9334367126514 +720000 ekin = 7.21118318121855 | erot = 19.3392479278478 | epot = -76.4838678262561 | etot = -49.9334367171898 +721000 ekin = 7.10169759026176 | erot = 19.9036057067636 | epot = -76.9387400178502 | etot = -49.9334367208248 +722000 ekin = 7.02044686322979 | erot = 20.1972584111814 | epot = -77.1511419967982 | etot = -49.933436722387 +723000 ekin = 6.96887965469435 | erot = 20.1990914031759 | epot = -77.1014077792607 | etot = -49.9334367213905 +724000 ekin = 6.95516719908128 | erot = 19.9185959405088 | epot = -76.8071998575259 | etot = -49.9334367179358 +725000 ekin = 6.99328744836862 | erot = 19.3950419519746 | epot = -76.32176611311 | etot = -49.9334367127668 +726000 ekin = 7.09984572443388 | erot = 18.6900231615959 | epot = -75.7233055929846 | etot = -49.9334367069548 +727000 ekin = 7.28975977557264 | erot = 17.8763690647887 | epot = -75.0995655418772 | etot = -49.9334367015159 +728000 ekin = 7.57226569432855 | erot = 17.027291264949 | epot = -74.5329936564447 | etot = -49.9334366971671 +729000 ekin = 7.94819326112271 | erot = 16.2083660373957 | epot = -74.0899959927799 | etot = -49.9334366942615 +730000 ekin = 8.40885783994521 | erot = 15.4730324365404 | epot = -73.8153269693346 | etot = -49.933436692849 +731000 ekin = 8.93653983578192 | erot = 14.8609748013039 | epot = -73.7309513298607 | etot = -49.9334366927749 +732000 ekin = 9.50625303498499 | erot = 14.398295254732 | epot = -73.8379849835087 | etot = -49.9334366937918 +733000 ekin = 10.0882454137722 | erot = 14.0984617273564 | epot = -74.1201438367855 | etot = -49.9334366956568 +734000 ekin = 10.6505846051446 | erot = 13.9633900358324 | epot = -74.5474113391439 | etot = -49.933436698167 +735000 ekin = 11.1614098847907 | erot = 13.9845407949562 | epot = -75.0793873808749 | etot = -49.9334367011279 +736000 ekin = 11.5908641046552 | erot = 14.1443786489366 | epot = -75.668679457882 | etot = -49.9334367042901 +737000 ekin = 11.9130268000472 | erot = 14.4186949532956 | epot = -76.2651584606395 | etot = -49.9334367072967 +738000 ekin = 12.1081074329298 | erot = 14.7799937728837 | epot = -76.8215379155438 | etot = -49.9334367097304 +739000 ekin = 12.1647528301792 | erot = 15.2014921459777 | epot = -77.299681687379 | etot = -49.933436711222 +740000 ekin = 12.0818547626869 | erot = 15.6606440165028 | epot = -77.6759354907942 | etot = -49.9334367116045 +741000 ekin = 11.8690601672769 | erot = 16.1409035861964 | epot = -77.9434004644811 | etot = -49.9334367110078 +742000 ekin = 11.5454682619335 | erot = 16.6309355139422 | epot = -78.109840485719 | etot = -49.9334367098433 +743000 ekin = 11.1366225376696 | erot = 17.1214741633598 | epot = -78.1915334096987 | etot = -49.9334367086694 +744000 ekin = 10.6705301540866 | erot = 17.6010237793427 | epot = -78.2049906414304 | etot = -49.9334367080012 +745000 ekin = 10.1737520695959 | erot = 18.052092950075 | epot = -78.1592817278147 | etot = -49.9334367081438 +746000 ekin = 9.6685013127403 | erot = 18.4494857322339 | epot = -78.0514237540745 | etot = -49.9334367091003 +747000 ekin = 9.17126973076506 | erot = 18.7614465755014 | epot = -77.8661530168527 | etot = -49.9334367105863 +748000 ekin = 8.69297393764094 | erot = 18.953728130683 | epot = -77.5801387804948 | etot = -49.9334367121709 +749000 ekin = 8.24016858931027 | erot = 18.9943262077066 | epot = -77.1679315103983 | etot = -49.9334367133814 +750000 ekin = 7.81665899712657 | erot = 18.8585564743736 | epot = -76.6086521854012 | etot = -49.9334367139011 +751000 ekin = 7.42490357418608 | erot = 18.5327488588056 | epot = -75.891089146604 | etot = -49.9334367136123 +752000 ekin = 7.06688992057231 | erot = 18.0154570969018 | epot = -75.0157837300385 | etot = -49.9334367125643 +753000 ekin = 6.744505124284 | erot = 17.3167499794558 | epot = -73.9946918146284 | etot = -49.9334367108887 +754000 ekin = 6.45964482993023 | erot = 16.456483060898 | epot = -72.8495645995444 | etot = -49.9334367087162 +755000 ekin = 6.21433593468652 | erot = 15.4623891983238 | epot = -71.6101618391579 | etot = -49.9334367061475 +756000 ekin = 6.01102239399577 | erot = 14.3683296041341 | epot = -70.3127887013935 | etot = -49.9334367032637 +757000 ekin = 5.85298993013194 | erot = 13.2131589078038 | epot = -68.999585537915 | etot = -49.9334366999792 +758000 ekin = 5.74477587284935 | erot = 12.0391225468939 | epot = -67.7173351163856 | etot = -49.9334366966423 +759000 ekin = 5.69192064864643 | erot = 10.8875839734322 | epot = -66.5129413157298 | etot = -49.9334366936513 +760000 ekin = 5.7011745396041 | erot = 9.79576401849851 | epot = -65.4303752490455 | etot = -49.9334366909429 +761000 ekin = 5.78056045511594 | erot = 8.79564789186458 | epot = -64.50964503564 | etot = -49.9334366886595 +762000 ekin = 5.93878225215652 | erot = 7.91237636455522 | epot = -63.7845953036168 | etot = -49.9334366869051 +763000 ekin = 6.18436172780979 | erot = 7.16346434501524 | epot = -63.2812627585723 | etot = -49.9334366857473 +764000 ekin = 6.52454675169063 | erot = 6.55876560277926 | epot = -63.0167490397062 | etot = -49.9334366852363 +765000 ekin = 6.96404799964301 | erot = 6.10094289751422 | epot = -62.9984275825647 | etot = -49.9334366854075 +766000 ekin = 7.50369090335682 | erot = 5.78618752604388 | epot = -63.2233151157002 | etot = -49.9334366862995 +767000 ekin = 8.13911242252144 | erot = 5.60500996894259 | epot = -63.6775590794025 | etot = -49.9334366879384 +768000 ekin = 8.85968786592072 | erot = 5.54304366990311 | epot = -64.3361682261375 | etot = -49.9334366903137 +769000 ekin = 9.64793234063518 | erot = 5.58192554387106 | epot = -65.163294577859 | etot = -49.9334366933527 +770000 ekin = 10.4796582497402 | erot = 5.70040197416269 | epot = -66.1134969207945 | etot = -49.9334366968916 +771000 ekin = 11.3236336972485 | erot = 5.87607544107288 | epot = -67.1331458396591 | etot = -49.9334367013377 +772000 ekin = 12.1386957385345 | erot = 6.08706480596381 | epot = -68.1591972498816 | etot = -49.9334367053833 +773000 ekin = 12.8870213668668 | erot = 6.31151513691576 | epot = -69.1319732127323 | etot = -49.9334367089498 +774000 ekin = 13.5351523878613 | erot = 6.53122680630184 | epot = -69.9998159058268 | etot = -49.9334367116636 +775000 ekin = 14.0571973920993 | erot = 6.73342010746164 | epot = -70.7240542128492 | etot = -49.9334367132882 +776000 ekin = 14.4375527090118 | erot = 6.91134875336251 | epot = -71.2823381761708 | etot = -49.9334367137965 +777000 ekin = 14.6717866848274 | erot = 7.06376577929917 | epot = -71.6689891775052 | etot = -49.9334367133787 +778000 ekin = 14.7653808590857 | erot = 7.19344155377075 | epot = -71.8922591252416 | etot = -49.9334367123852 +779000 ekin = 14.730693855013 | erot = 7.30529771885497 | epot = -71.9694282850543 | etot = -49.9334367111863 +780000 ekin = 14.5832545302354 | erot = 7.40496111443451 | epot = -71.9216523546833 | etot = -49.9334367100134 +781000 ekin = 14.3388697346797 | erot = 7.49845716245022 | epot = -71.7707636059834 | etot = -49.9334367088535 +782000 ekin = 14.012632236989 | erot = 7.59321586742884 | epot = -71.5392848119177 | etot = -49.9334367074999 +783000 ekin = 13.6198123290852 | erot = 7.69972925708741 | epot = -71.2529782919019 | etot = -49.9334367057293 +784000 ekin = 13.1775031485212 | erot = 7.83255954691441 | epot = -70.9434993989344 | etot = -49.9334367034988 +785000 ekin = 12.7055342140841 | erot = 8.00936494240152 | epot = -70.648335857571 | etot = -49.9334367010853 +786000 ekin = 12.2248371391007 | erot = 8.24851507754314 | epot = -70.4067889156156 | etot = -49.9334366989718 +787000 ekin = 11.7555342913329 | erot = 8.56369046309548 | epot = -70.2526614521278 | etot = -49.9334366976994 +788000 ekin = 11.3126236422298 | erot = 8.96026774265187 | epot = -70.2063280824941 | etot = -49.9334366976124 +789000 ekin = 10.9031119972051 | erot = 9.43314525738494 | epot = -70.269693953305 | etot = -49.9334366987149 +790000 ekin = 10.5250635297466 | erot = 9.9675348458216 | epot = -70.4260350762463 | etot = -49.9334367006781 +791000 ekin = 10.1691331640835 | erot = 10.5422631476455 | epot = -70.6448330147032 | etot = -49.9334367029742 +792000 ekin = 9.82205839233272 | erot = 11.1341190394736 | epot = -70.889614136888 | etot = -49.9334367050817 +793000 ekin = 9.47084478061163 | erot = 11.7217151487463 | epot = -71.1259966359825 | etot = -49.9334367066245 +794000 ekin = 9.10632235966735 | erot = 12.2880425704295 | epot = -71.3278016375495 | etot = -49.9334367074527 +795000 ekin = 8.72525787161047 | erot = 12.8212831283708 | epot = -71.4799777074429 | etot = -49.9334367074616 +796000 ekin = 8.33088740352323 | erot = 13.3158307221971 | epot = -71.5801548324682 | etot = -49.9334367067479 +797000 ekin = 7.93221366070309 | erot = 13.7725019330702 | epot = -71.6381522992101 | etot = -49.9334367054368 +798000 ekin = 7.54257513537372 | erot = 14.1976537465394 | epot = -71.6736655856302 | etot = -49.9334367037171 +799000 ekin = 7.17781194150715 | erot = 14.6018729765565 | epot = -71.7131216199341 | etot = -49.9334367018705 +800000 ekin = 6.85418083665888 | erot = 14.9975945327312 | epot = -71.7852120695712 | etot = -49.9334367001811 +801000 ekin = 6.58592787556476 | erot = 15.3953862375861 | epot = -71.9147508125572 | etot = -49.9334366994063 +802000 ekin = 6.38182484891886 | erot = 15.7994624725331 | epot = -72.1147240206144 | etot = -49.9334366991624 +803000 ekin = 6.24578962491507 | erot = 16.2061575172937 | epot = -72.3853838428568 | etot = -49.933436700648 +804000 ekin = 6.17330996103834 | erot = 16.5988082575579 | epot = -72.705554922415 | etot = -49.9334367038188 +805000 ekin = 6.15098228402561 | erot = 16.9456603306619 | epot = -73.0300793226669 | etot = -49.9334367079793 +806000 ekin = 6.15947173672835 | erot = 17.204465643924 | epot = -73.2973740932042 | etot = -49.9334367125519 +807000 ekin = 6.17750077526089 | erot = 17.3287749580178 | epot = -73.4397124498275 | etot = -49.9334367165488 +808000 ekin = 6.18647751295405 | erot = 17.2774290380355 | epot = -73.3973432699773 | etot = -49.9334367189878 +809000 ekin = 6.17461069446069 | erot = 17.0246492195491 | epot = -73.1326966332165 | etot = -49.9334367192067 +810000 ekin = 6.13919982879456 | erot = 16.5673936172911 | epot = -72.6400301631896 | etot = -49.933436717104 +811000 ekin = 6.08590405422783 | erot = 15.9262499108383 | epot = -71.9455906783194 | etot = -49.9334367132534 +812000 ekin = 6.02727840079 | erot = 15.1427857222595 | epot = -71.1035008312158 | etot = -49.9334367081663 +813000 ekin = 5.97994559138709 | erot = 14.2732350592946 | epot = -70.1866173535962 | etot = -49.9334367029146 +814000 ekin = 5.96019407075526 | erot = 13.3776408789709 | epot = -69.2712716479184 | etot = -49.9334366981922 +815000 ekin = 5.98147951144783 | erot = 12.5120766101507 | epot = -68.4269928159851 | etot = -49.9334366943865 +816000 ekin = 6.05315781455285 | erot = 11.7238262965607 | epot = -67.710420802737 | etot = -49.9334366916234 +817000 ekin = 6.18015071648599 | erot = 11.0493436793551 | epot = -67.1629310857236 | etot = -49.9334366898825 +818000 ekin = 6.3634320933152 | erot = 10.5142840563038 | epot = -66.8111528386133 | etot = -49.9334366889943 +819000 ekin = 6.60007567205162 | erot = 10.1338232847715 | epot = -66.6673356460786 | etot = -49.9334366892555 +820000 ekin = 6.88150211743858 | erot = 9.91159836404286 | epot = -66.7265371718921 | etot = -49.9334366904106 +821000 ekin = 7.19506666882379 | erot = 9.84129146074887 | epot = -66.969794821999 | etot = -49.9334366924264 +822000 ekin = 7.52435980178613 | erot = 9.90716288825253 | epot = -67.3649593852532 | etot = -49.9334366952145 +823000 ekin = 7.84992228277147 | erot = 10.0851600965204 | epot = -67.8685190771807 | etot = -49.9334366978889 +824000 ekin = 8.15279302392839 | erot = 10.3470779179228 | epot = -68.4333076432256 | etot = -49.9334367013745 +825000 ekin = 8.41311666021598 | erot = 10.6607446583175 | epot = -69.0072980232389 | etot = -49.9334367047055 +826000 ekin = 8.61249186814264 | erot = 10.9940344469789 | epot = -69.5399630224921 | etot = -49.9334367073706 +827000 ekin = 8.73743000150763 | erot = 11.3203117200469 | epot = -69.9911784304707 | etot = -49.9334367089162 +828000 ekin = 8.78189553875811 | erot = 11.6226054161918 | epot = -70.3379376640229 | etot = -49.933436709073 +829000 ekin = 8.7490083554955 | erot = 11.8958537707843 | epot = -70.5782988341314 | etot = -49.9334367078516 +830000 ekin = 8.65139592842453 | erot = 12.1464179476435 | epot = -70.7312505816181 | etot = -49.93343670555 +831000 ekin = 8.5049427767622 | erot = 12.3857635082366 | epot = -70.824142989187 | etot = -49.9334367041882 +832000 ekin = 8.32916055642671 | erot = 12.6288888017249 | epot = -70.8914860593735 | etot = -49.9334367012219 +833000 ekin = 8.15183535333848 | erot = 12.8934079010539 | epot = -70.9786799532708 | etot = -49.9334366988784 +834000 ekin = 7.99907278376575 | erot = 13.1899071858843 | epot = -71.1224166672267 | etot = -49.9334366975767 +835000 ekin = 7.8918783520446 | erot = 13.51888698887 | epot = -71.3442020384175 | etot = -49.9334366975029 +836000 ekin = 7.84388537229555 | erot = 13.8699943193951 | epot = -71.6473163903007 | etot = -49.9334366986101 +837000 ekin = 7.86044932601213 | erot = 14.2233719535747 | epot = -72.0172579802332 | etot = -49.9334367006464 +838000 ekin = 7.93910809383378 | erot = 14.5528008610184 | epot = -72.425345658041 | etot = -49.9334367031888 +839000 ekin = 8.07122306537679 | erot = 14.8302605050415 | epot = -72.8349202761183 | etot = -49.9334367057 +840000 ekin = 8.2444655423568 | erot = 15.0313446268275 | epot = -73.2092468768182 | etot = -49.9334367076339 +841000 ekin = 8.44565195528976 | erot = 15.1405292660009 | epot = -73.5196179298625 | etot = -49.9334367085719 +842000 ekin = 8.66328937904598 | erot = 15.1548179227718 | epot = -73.7515440101925 | etot = -49.9334367083748 +843000 ekin = 8.8892070628438 | erot = 15.0843018299111 | epot = -73.9069456000073 | etot = -49.9334367072525 +844000 ekin = 9.11892160102442 | erot = 14.9490168365956 | epot = -74.0013751433164 | etot = -49.9334367056964 +845000 ekin = 9.35084016236178 | erot = 14.7729101070013 | epot = -74.05718697366 | etot = -49.9334367042969 +846000 ekin = 9.58480624612782 | erot = 14.5769727649397 | epot = -74.0952157145914 | etot = -49.9334367035239 +847000 ekin = 9.82062376128124 | erot = 14.3739562460594 | epot = -74.1280167109161 | etot = -49.9334367035755 +848000 ekin = 10.0570459043257 | erot = 14.1664338893076 | epot = -74.156916497965 | etot = -49.9334367043317 +849000 ekin = 10.2914310227017 | erot = 13.9486330728702 | epot = -74.1735008010071 | etot = -49.9334367054352 +850000 ekin = 10.5200017142957 | erot = 13.7110119886428 | epot = -74.1644504093987 | etot = -49.9334367064603 +851000 ekin = 10.7384803462379 | erot = 13.4455029516737 | epot = -74.1174200050005 | etot = -49.9334367070889 +852000 ekin = 10.9428323033991 | erot = 13.1491363437732 | epot = -74.0254053544163 | etot = -49.933436707244 +853000 ekin = 11.1299150793994 | erot = 12.8245768790877 | epot = -73.8879286655677 | etot = -49.9334367070806 +854000 ekin = 11.2979634933129 | erot = 12.4776173943457 | epot = -73.7090175945331 | etot = -49.9334367068744 +855000 ekin = 11.446963766283 | erot = 12.1131194462544 | epot = -73.4935199194024 | etot = -49.933436706865 +856000 ekin = 11.5790087133663 | erot = 11.7315500677249 | epot = -73.2439954882093 | etot = -49.9334367071181 +857000 ekin = 11.6987080002491 | erot = 11.3281299269516 | epot = -72.9602746334633 | etot = -49.9334367062627 +858000 ekin = 11.8142530286861 | erot = 10.901031121527 | epot = -72.6487208569823 | etot = -49.9334367067692 +859000 ekin = 11.9332104303187 | erot = 10.4445616968173 | epot = -72.3112088339654 | etot = -49.9334367068294 +860000 ekin = 12.0636090868394 | erot = 9.95521311106996 | epot = -71.9522589040587 | etot = -49.9334367061494 +861000 ekin = 12.2139179047323 | erot = 9.44036583177209 | epot = -71.5877204411663 | etot = -49.9334367046619 +862000 ekin = 12.3911302810443 | erot = 8.92087657030383 | epot = -71.2454435539794 | etot = -49.9334367026313 +863000 ekin = 12.5982733631874 | erot = 8.42930400279383 | epot = -70.9610140666498 | etot = -49.9334367006686 +864000 ekin = 12.831852804783 | erot = 8.00321132274768 | epot = -70.768500827096 | etot = -49.9334366995654 +865000 ekin = 13.0802810159932 | erot = 7.67501011452693 | epot = -70.6887278304442 | etot = -49.933436699924 +866000 ekin = 13.3258003937717 | erot = 7.46434239394174 | epot = -70.723579487828 | etot = -49.9334367001145 +867000 ekin = 13.5483777058287 | erot = 7.37573702192118 | epot = -70.8575514306229 | etot = -49.933436702873 +868000 ekin = 13.7260761156947 | erot = 7.39264351054933 | epot = -71.0521563312998 | etot = -49.9334367050558 +869000 ekin = 13.8458058823138 | erot = 7.49414572985504 | epot = -71.2733883181141 | etot = -49.9334367059453 +870000 ekin = 13.9046600886285 | erot = 7.66358743007335 | epot = -71.5016842268922 | etot = -49.9334367081903 +871000 ekin = 13.8960585004465 | erot = 7.88733345658181 | epot = -71.7168286647946 | etot = -49.9334367077664 +872000 ekin = 13.8246751721402 | erot = 8.15489545476625 | epot = -71.9130073341014 | etot = -49.9334367071949 +873000 ekin = 13.7011361659621 | erot = 8.45583645757423 | epot = -72.09040933028 | etot = -49.9334367067436 +874000 ekin = 13.5424081255665 | erot = 8.77750687622158 | epot = -72.2533517069974 | etot = -49.9334367052094 +875000 ekin = 13.3641904898362 | erot = 9.10395551734411 | epot = -72.4015827123631 | etot = -49.9334367051827 +876000 ekin = 13.1761666319033 | erot = 9.4189692580622 | epot = -72.5285725948025 | etot = -49.9334367048371 +877000 ekin = 12.989733153409 | erot = 9.70973691407686 | epot = -72.6329067715772 | etot = -49.9334367040914 +878000 ekin = 12.8170836818463 | erot = 9.96795108599851 | epot = -72.7184714713864 | etot = -49.9334367035416 +879000 ekin = 12.6680681076849 | erot = 10.1869039997134 | epot = -72.7884088106613 | etot = -49.933436703263 +880000 ekin = 12.5485677829416 | erot = 10.360172238643 | epot = -72.8421767251618 | etot = -49.9334367035772 +881000 ekin = 12.4586640761212 | erot = 10.4797974742167 | epot = -72.871898254959 | etot = -49.9334367046212 +882000 ekin = 12.3916540723878 | erot = 10.5354740122172 | epot = -72.8605647908176 | etot = -49.9334367062126 +883000 ekin = 12.3349006012333 | erot = 10.5163792201282 | epot = -72.784716529318 | etot = -49.9334367079565 +884000 ekin = 12.2717096494548 | erot = 10.4148307307664 | epot = -72.6199770891965 | etot = -49.9334367089752 +885000 ekin = 12.1859999114775 | erot = 10.2325314579947 | epot = -72.3519680786886 | etot = -49.9334367092164 +886000 ekin = 12.0660600094667 | erot = 9.98113360782834 | epot = -71.980630324472 | etot = -49.933436707177 +887000 ekin = 11.9066640240886 | erot = 9.69017126637074 | epot = -71.5302719956084 | etot = -49.9334367051491 +888000 ekin = 11.7031668864977 | erot = 9.40001855012972 | epot = -71.0366221381431 | etot = -49.9334367015157 +889000 ekin = 11.4630530594946 | erot = 9.15343792253717 | epot = -70.5499276802314 | etot = -49.9334366981996 +890000 ekin = 11.1987209290775 | erot = 8.98605396753113 | epot = -70.1182115923965 | etot = -49.9334366957879 +891000 ekin = 10.9233111472025 | erot = 8.92029234168423 | epot = -69.7770401833661 | etot = -49.9334366944794 +892000 ekin = 10.6492398277695 | erot = 8.96369676357743 | epot = -69.5463732855374 | etot = -49.9334366941905 +893000 ekin = 10.3877929472456 | erot = 9.11033168329062 | epot = -69.431561325202 | etot = -49.9334366946658 +894000 ekin = 10.1494275348444 | erot = 9.34401274104991 | epot = -69.4268769714607 | etot = -49.9334366955664 +895000 ekin = 9.94444446372759 | erot = 9.64226259712003 | epot = -69.5201437574336 | etot = -49.933436696586 +896000 ekin = 9.78365577864041 | erot = 9.98061881115325 | epot = -69.6977112871638 | etot = -49.9334366973702 +897000 ekin = 9.67858194014779 | erot = 10.3366132209055 | epot = -69.9486318588918 | etot = -49.9334366978385 +898000 ekin = 9.64075567540845 | erot = 10.6919016549755 | epot = -70.2660940284665 | etot = -49.9334366980826 +899000 ekin = 9.68004571016644 | erot = 11.0326643705369 | epot = -70.6461467790468 | etot = -49.9334366983435 +900000 ekin = 9.80242718993076 | erot = 11.3484734126709 | epot = -71.084337301492 | etot = -49.9334366988904 +901000 ekin = 10.0079867841216 | erot = 11.6305317090574 | epot = -71.5719551930728 | etot = -49.9334366998938 +902000 ekin = 10.28991293803 | erot = 11.8702049221031 | epot = -72.0935545615133 | etot = -49.9334367013802 +903000 ekin = 10.6348280320447 | erot = 12.0586224306225 | epot = -72.6268871658226 | etot = -49.9334367031554 +904000 ekin = 11.0243272479324 | erot = 12.1875535947934 | epot = -73.145317547711 | etot = -49.9334367049852 +905000 ekin = 11.4372262794084 | erot = 12.2506292976041 | epot = -73.6212922836315 | etot = -49.933436706619 +906000 ekin = 11.8518934288994 | erot = 12.2446242606477 | epot = -74.0299543974295 | etot = -49.9334367078824 +907000 ekin = 12.2481266389201 | erot = 12.1701657665188 | epot = -74.351729114148 | etot = -49.9334367087091 +908000 ekin = 12.6082582209218 | erot = 12.0316322966321 | epot = -74.5733272267001 | etot = -49.9334367091463 +909000 ekin = 12.917445581968 | erot = 11.8363878398617 | epot = -74.6872701311254 | etot = -49.9334367092957 +910000 ekin = 13.1633580105045 | erot = 11.5937735117952 | epot = -74.6905682315581 | etot = -49.9334367092584 +911000 ekin = 13.3356415621017 | erot = 11.3143470991352 | epot = -74.5834253703139 | etot = -49.933436709077 +912000 ekin = 13.425596568237 | erot = 11.0097178906581 | epot = -74.3687511676035 | etot = -49.9334367087083 +913000 ekin = 13.4301864972375 | erot = 10.6932440962164 | epot = -74.056867299607 | etot = -49.9334367061531 +914000 ekin = 13.3769940125857 | erot = 10.3811500400916 | epot = -73.6915807586478 | etot = -49.9334367059705 +915000 ekin = 13.2641557141347 | erot = 10.0882130475995 | epot = -73.2858054672313 | etot = -49.933436705497 +916000 ekin = 13.0837312497424 | erot = 9.83018237236329 | epot = -72.8473503269087 | etot = -49.9334367048031 +917000 ekin = 12.8312481510179 | erot = 9.62294454951148 | epot = -72.3876294045856 | etot = -49.9334367040562 +918000 ekin = 12.5057291534266 | erot = 9.48024983823758 | epot = -71.9194156950861 | etot = -49.9334367034219 +919000 ekin = 12.1093169180432 | erot = 9.41163285905158 | epot = -71.4543864807244 | etot = -49.9334367036296 +920000 ekin = 11.6422865006934 | erot = 9.42287047205446 | epot = -70.9985936755824 | etot = -49.9334367028345 +921000 ekin = 11.1169457295372 | erot = 9.51466229501161 | epot = -70.5650447264646 | etot = -49.9334367019158 +922000 ekin = 10.5550472140296 | erot = 9.68352501363233 | epot = -70.1720089283617 | etot = -49.9334367006998 +923000 ekin = 9.98441850036398 | erot = 9.92400943507129 | epot = -69.8418646346123 | etot = -49.933436699177 +924000 ekin = 9.43763475528215 | erot = 10.2296922494978 | epot = -69.6007637023709 | etot = -49.933436697591 +925000 ekin = 8.94863290042417 | erot = 10.592921289405 | epot = -69.4749908861711 | etot = -49.9334366963419 +926000 ekin = 8.54812299742105 | erot = 11.003729609764 | epot = -69.4852893029582 | etot = -49.9334366957731 +927000 ekin = 8.25958093087947 | erot = 11.4489178471945 | epot = -69.6419354740825 | etot = -49.9334366960085 +928000 ekin = 8.11336972326081 | erot = 11.9118540028711 | epot = -69.9586604226551 | etot = -49.9334366965232 +929000 ekin = 8.06162796654599 | erot = 12.3783092987422 | epot = -70.3733740125528 | etot = -49.9334367472646 +930000 ekin = 8.11332481200163 | erot = 12.8482520254932 | epot = -70.8950135415971 | etot = -49.9334367041023 +931000 ekin = 8.66218357016193 | erot = 13.2899790801566 | epot = -71.8855994294219 | etot = -49.9334367791033 +932000 ekin = 9.18948394947728 | erot = 13.6579503931781 | epot = -72.7808710530632 | etot = -49.9334367104079 +933000 ekin = 9.79417016839173 | erot = 13.9483173133746 | epot = -73.6759241999747 | etot = -49.9334367182084 +934000 ekin = 10.4207852553787 | erot = 14.1310962185635 | epot = -74.4853181968414 | etot = -49.9334367228992 +935000 ekin = 10.9969920696613 | erot = 14.1631931275595 | epot = -75.0936219236271 | etot = -49.9334367264063 +936000 ekin = 11.4754171704122 | erot = 14.0243625870535 | epot = -75.4332164855681 | etot = -49.9334367281024 +937000 ekin = 11.828115794495 | erot = 13.7138200009053 | epot = -75.4753725232106 | etot = -49.9334367278102 +938000 ekin = 12.0415685894037 | erot = 13.2461818683061 | epot = -75.2211871837423 | etot = -49.9334367260325 +939000 ekin = 12.114582947563 | erot = 12.6496470029865 | epot = -74.6976666731984 | etot = -49.9334367226489 +940000 ekin = 12.0589112708375 | erot = 11.9625634903802 | epot = -73.9549114795693 | etot = -49.9334367183516 +941000 ekin = 11.8960551688751 | erot = 11.228842334653 | epot = -73.0583342171364 | etot = -49.9334367136083 +942000 ekin = 11.6544532359061 | erot = 10.4934965269952 | epot = -72.081386471699 | etot = -49.9334367087977 +943000 ekin = 11.3669373499361 | erot = 9.79913167083184 | epot = -71.0995057249687 | etot = -49.9334367042008 +944000 ekin = 11.0683221475717 | erot = 9.1835118182396 | epot = -70.1852706658605 | etot = -49.9334367000492 +945000 ekin = 10.7929590511223 | erot = 8.67788366896716 | epot = -69.4042794166669 | etot = -49.9334366965775 +946000 ekin = 10.5720940699664 | erot = 8.30555132204176 | epot = -68.8110820860617 | etot = -49.9334366940535 +947000 ekin = 10.431026077989 | erot = 8.08030170253007 | epot = -68.4447644732885 | etot = -49.9334366927694 +948000 ekin = 10.3863587492407 | erot = 8.00467877116281 | epot = -68.324474213363 | etot = -49.9334366929595 +949000 ekin = 10.443969831977 | erot = 8.06864252756914 | epot = -68.4460490542299 | etot = -49.9334366946837 +950000 ekin = 10.5984527950567 | erot = 8.24950150875679 | epot = -68.781391001546 | etot = -49.9334366977325 +951000 ekin = 10.8345056210697 | erot = 8.51385964371356 | epot = -69.2818019664129 | etot = -49.9334367016296 +952000 ekin = 11.1300987903813 | erot = 8.82166130464103 | epot = -69.885196800763 | etot = -49.9334367057407 +953000 ekin = 11.4620681606301 | erot = 9.13289977458331 | epot = -70.5284046439579 | etot = -49.9334367087445 +954000 ekin = 11.8086055714193 | erot = 9.41351972724564 | epot = -71.1555620102617 | etot = -49.9334367115968 +955000 ekin = 12.1486594940869 | erot = 9.63629965849216 | epot = -71.7183958659123 | etot = -49.9334367133333 +956000 ekin = 12.4666814283382 | erot = 9.78498285392056 | epot = -72.1851009961974 | etot = -49.9334367139387 +957000 ekin = 12.752812250671 | erot = 9.85475378818911 | epot = -72.5410027524423 | etot = -49.9334367135821 +958000 ekin = 13.0020596902883 | erot = 9.85085290315995 | epot = -72.7863493059855 | etot = -49.9334367125373 +959000 ekin = 13.2129949609854 | erot = 9.78594808534103 | epot = -72.9323797574491 | etot = -49.9334367111227 +960000 ekin = 13.38635535286 | erot = 9.67694964959962 | epot = -72.9967417120899 | etot = -49.9334367096303 +961000 ekin = 13.5237851667308 | erot = 9.54187021053885 | epot = -72.9990920855742 | etot = -49.9334367083045 +962000 ekin = 13.626808300571 | erot = 9.39714419142608 | epot = -72.9573891993236 | etot = -49.9334367073265 +963000 ekin = 13.6960515850022 | erot = 9.25563590647102 | epot = -72.8851241982819 | etot = -49.9334367068086 +964000 ekin = 13.7307368673975 | erot = 9.12544546230701 | epot = -72.7896190364922 | etot = -49.9334367067877 +965000 ekin = 13.7285055346103 | erot = 9.00957498548651 | epot = -72.6715172273075 | etot = -49.9334367072107 +966000 ekin = 13.6856873969798 | erot = 8.90650288415293 | epot = -72.5256269890622 | etot = -49.9334367079294 +967000 ekin = 13.5981291269817 | erot = 8.81166698280912 | epot = -72.3432328184944 | etot = -49.9334367087035 +968000 ekin = 13.4626202698355 | erot = 8.71972454046941 | epot = -72.1157815195311 | etot = -49.9334367092262 +969000 ekin = 13.2787926255078 | erot = 8.62723465149127 | epot = -71.8394639861855 | etot = -49.9334367091864 +970000 ekin = 13.0511641579098 | erot = 8.53517282507499 | epot = -71.5197736913331 | etot = -49.9334367083484 +971000 ekin = 12.7908355002666 | erot = 8.45057810217557 | epot = -71.174850309069 | etot = -49.9334367066268 +972000 ekin = 12.5173507598131 | erot = 8.38683939056359 | epot = -70.8376268541913 | etot = -49.9334367038146 +973000 ekin = 12.2569030869208 | erot = 8.36165046183605 | epot = -70.5519902498042 | etot = -49.9334367010474 +974000 ekin = 12.0353982665848 | erot = 8.39463180018019 | epot = -70.3634667670655 | etot = -49.9334367003005 +975000 ekin = 11.8648555975993 | erot = 8.50590727179108 | epot = -70.3041995674616 | etot = -49.9334366980712 +976000 ekin = 11.7661195446394 | erot = 8.70975852581276 | epot = -70.4093147671339 | etot = -49.9334366966818 +977000 ekin = 11.7571606518367 | erot = 9.01267063312532 | epot = -70.7032679815637 | etot = -49.9334366966017 +978000 ekin = 11.8453896777667 | erot = 9.41117900024049 | epot = -71.1900053761314 | etot = -49.9334366981242 +979000 ekin = 12.0246267638124 | erot = 9.89054975622095 | epot = -71.8486132219714 | etot = -49.9334367019381 +980000 ekin = 12.2724364420053 | erot = 10.4232069349804 | epot = -72.6290800837174 | etot = -49.9334367067317 +981000 ekin = 12.5527115605182 | erot = 10.972589006457 | epot = -73.4587372791038 | etot = -49.9334367121286 +982000 ekin = 12.8238225604048 | erot = 11.4997645671859 | epot = -74.2570238448159 | etot = -49.9334367172252 +983000 ekin = 13.0452035724442 | erot = 11.9687211334411 | epot = -74.9473614270525 | etot = -49.9334367211672 +984000 ekin = 13.1839520718259 | erot = 12.352526836999 | epot = -75.4699156321967 | etot = -49.9334367233718 +985000 ekin = 13.2192870401165 | erot = 12.6377038112812 | epot = -75.7904275750641 | etot = -49.9334367236663 +986000 ekin = 13.1441636156278 | erot = 12.825487425815 | epot = -75.9030877637388 | etot = -49.933436722296 +987000 ekin = 12.9766251570008 | erot = 12.9392834379828 | epot = -75.8493453141909 | etot = -49.9334367192073 +988000 ekin = 12.7467127337231 | erot = 13.0092102946437 | epot = -75.6893597461514 | etot = -49.9334367177846 +989000 ekin = 12.4647507866674 | erot = 13.046197342409 | epot = -75.4443848453866 | etot = -49.9334367163102 +990000 ekin = 12.1432494339901 | erot = 13.0601008150464 | epot = -75.1367869640102 | etot = -49.9334367149737 +991000 ekin = 11.7954932887414 | erot = 13.0588078294718 | epot = -74.7877378320025 | etot = -49.9334367137893 +992000 ekin = 11.4345194693503 | erot = 13.0486939330205 | epot = -74.4166501150601 | etot = -49.9334367126893 +993000 ekin = 11.0720454470821 | erot = 13.0357017584289 | epot = -74.0411839174814 | etot = -49.9334367119704 +994000 ekin = 10.7167466981842 | erot = 13.0266560976539 | epot = -73.6768395064945 | etot = -49.9334367106565 +995000 ekin = 10.3805428787761 | erot = 13.0301107633585 | epot = -73.3440903517368 | etot = -49.9334367096022 +996000 ekin = 10.0742873840263 | erot = 13.0528189023139 | epot = -73.0605429952154 | etot = -49.9334367088752 +997000 ekin = 9.80713376353975 | erot = 13.0983026558673 | epot = -72.8388731278965 | etot = -49.9334367084895 +998000 ekin = 9.58681345257386 | erot = 13.1663837793229 | epot = -72.686633940305 | etot = -49.9334367084082 +999000 ekin = 9.4195730226422 | erot = 13.2537863498268 | epot = -72.6067960810353 | etot = -49.9334367085663 +1000000 ekin = 9.30950418557169 | erot = 13.3558388695471 | epot = -72.5987797639821 | etot = -49.9334367088633 + 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 +Loop time of 12.3789 on 4 procs for 1000000 steps with 10 atoms + +Performance: 119.072 ns/day, 0.202 hours/ns, 80782.753 timesteps/s, 807.828 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.1126 | 5.281 | 7.0829 | 48.1 | 42.66 +Bond | 0.14793 | 0.22282 | 0.2978 | 11.7 | 1.80 +Neigh | 0.00393 | 0.0039655 | 0.004021 | 0.1 | 0.03 +Comm | 2.762 | 4.8726 | 6.048 | 56.9 | 39.36 +Output | 0.063777 | 0.070646 | 0.088161 | 3.8 | 0.57 +Modify | 0.44561 | 0.5346 | 0.64233 | 11.9 | 4.32 +Other | | 1.393 | | | 11.26 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 15 max 2 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:12 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 new file mode 100644 index 0000000000..69025d2ae2 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/in.duplex2 @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..c070e4eaca --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514141 +Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -129.82524 4.3420686 -109.36284 0.039706925 39304000 +1000 ekin = 16.1153280108143 | erot = 15.5197830189416 | epot = -124.555012078315 | etot = -92.9199010485588 +2000 ekin = 15.772246419827 | erot = 15.1139636185383 | epot = -123.879088875298 | etot = -92.9928788369323 +3000 ekin = 16.0773390725189 | erot = 15.209959103884 | epot = -123.489559526102 | etot = -92.2022613496986 +4000 ekin = 15.8173041766846 | erot = 14.7611030291702 | epot = -123.285245732656 | etot = -92.7068385268011 +5000 ekin = 15.4977817476135 | erot = 13.136888034624 | epot = -123.146472671991 | etot = -94.511802889753 +6000 ekin = 14.7156620894482 | erot = 14.7421516126936 | epot = -123.022223364177 | etot = -93.5644096620347 +7000 ekin = 14.9944296549912 | erot = 13.783162042227 | epot = -123.190008596649 | etot = -94.4124168994313 +8000 ekin = 15.4784069740882 | erot = 13.849436282597 | epot = -123.501589669336 | etot = -94.1737464126508 +9000 ekin = 14.8187016230064 | erot = 12.4172590954619 | epot = -123.977782239857 | etot = -96.7418215213889 +10000 ekin = 15.0274879557549 | erot = 13.1218082157407 | epot = -124.599335647018 | etot = -96.4500394755227 +11000 ekin = 14.4931845632981 | erot = 14.4826290329821 | epot = -125.349370552054 | etot = -96.3735569557737 +12000 ekin = 14.6238652440025 | erot = 15.0566784473206 | epot = -126.147676000969 | etot = -96.4671323096456 +13000 ekin = 15.137690408925 | erot = 16.3735083921761 | epot = -126.783622343916 | etot = -95.2724235428147 +14000 ekin = 15.0736340167339 | erot = 17.9580151111454 | epot = -127.212455694657 | etot = -94.1808065667773 +15000 ekin = 15.6847409974466 | erot = 16.4414105500024 | epot = -127.359697666437 | etot = -95.2335461189881 +16000 ekin = 15.101909613666 | erot = 17.5942742553051 | epot = -127.202183128007 | etot = -94.5059992590364 +17000 ekin = 15.3727376562683 | erot = 19.1091811430074 | epot = -126.813728712217 | etot = -92.3318099129414 +18000 ekin = 14.8374011694519 | erot = 19.7017705490592 | epot = -126.30449141107 | etot = -91.7653196925591 +19000 ekin = 15.1981564010543 | erot = 18.6439998775122 | epot = -125.672872041634 | etot = -91.830715763067 +20000 ekin = 16.1151841084727 | erot = 20.7585939815706 | epot = -124.972087929324 | etot = -88.0983098392806 +21000 ekin = 16.3338477714416 | erot = 20.8240546257147 | epot = -124.366832858554 | etot = -87.2089304613976 +22000 ekin = 16.1322150698349 | erot = 20.2134381799286 | epot = -123.905804890148 | etot = -87.5601516403842 +23000 ekin = 16.5115128572444 | erot = 17.6994160203144 | epot = -123.55564726802 | etot = -89.3447183904615 +24000 ekin = 16.1352983796458 | erot = 16.3149199437269 | epot = -123.442319677191 | etot = -90.9921013538185 +25000 ekin = 16.022085347148 | erot = 15.583100483768 | epot = -123.449358919593 | etot = -91.8441730886766 +26000 ekin = 16.2893661316802 | erot = 16.2928134270855 | epot = -123.576521595326 | etot = -90.9943420365607 +27000 ekin = 16.7390245507423 | erot = 15.3238654831856 | epot = -123.731718503694 | etot = -91.6688284697663 +28000 ekin = 16.2177081340479 | erot = 14.8307563153175 | epot = -123.99220492136 | etot = -92.9437404719943 +29000 ekin = 16.394983535328 | erot = 14.5241463812386 | epot = -124.513314221131 | etot = -93.5941843045643 +30000 ekin = 16.9754617608551 | erot = 15.2543913785552 | epot = -125.219970033943 | etot = -92.9901168945324 +31000 ekin = 17.5126083496296 | erot = 16.0100732675228 | epot = -126.062415056418 | etot = -92.5397334392652 +32000 ekin = 18.5712292997905 | erot = 16.206627396287 | epot = -126.997383457792 | etot = -92.2195267617144 +33000 ekin = 20.3914733420706 | erot = 17.95620789524 | epot = -127.853083619434 | etot = -89.5054023821237 +34000 ekin = 20.6113627375719 | erot = 19.9540488404715 | epot = -128.630184260389 | etot = -88.0647726823456 +35000 ekin = 20.8360942975504 | erot = 18.7186151968505 | epot = -129.138353151477 | etot = -89.583643657076 +36000 ekin = 20.6985051785528 | erot = 16.975623481333 | epot = -129.307575419352 | etot = -91.6334467594659 +37000 ekin = 20.5167811486514 | erot = 15.2755543486072 | epot = -129.197321856118 | etot = -93.4049863588594 +38000 ekin = 21.1497608417914 | erot = 14.5576638198861 | epot = -128.930481489255 | etot = -93.2230568275779 +39000 ekin = 20.6746026905741 | erot = 14.3039991212366 | epot = -128.401411971525 | etot = -93.4228101597146 +40000 ekin = 20.2458392603998 | erot = 12.3350344432048 | epot = -127.685777608123 | etot = -95.1049039045185 +41000 ekin = 19.9443359632547 | erot = 12.5780453533769 | epot = -127.034234533918 | etot = -94.5118532172866 +42000 ekin = 18.7142138659613 | erot = 15.6025018660211 | epot = -126.430389989682 | etot = -92.1136742577 +43000 ekin = 18.2011859622276 | erot = 12.9029481737254 | epot = -125.805728672502 | etot = -94.7015945365485 +44000 ekin = 17.0231621476026 | erot = 13.3229275319614 | epot = -125.306302559716 | etot = -94.9602128801516 +45000 ekin = 16.152368779228 | erot = 13.1425819599688 | epot = -125.010262919191 | etot = -95.7153121799937 +46000 ekin = 16.7021752482541 | erot = 14.1252164671804 | epot = -124.733270572736 | etot = -93.9058788573016 +47000 ekin = 15.99784829344 | erot = 13.7601120378058 | epot = -124.690287962324 | etot = -94.9323276310783 +48000 ekin = 15.5197793757419 | erot = 12.9242805215039 | epot = -124.828892248156 | etot = -96.3848323509101 +49000 ekin = 16.0883502578865 | erot = 11.6460670991824 | epot = -125.077169952033 | etot = -97.3427525949638 +50000 ekin = 16.5910827451326 | erot = 10.3658274796462 | epot = -125.343780614919 | etot = -98.3868703901406 +51000 ekin = 16.6472854601222 | erot = 10.477376420409 | epot = -125.554004771147 | etot = -98.4293428906161 +52000 ekin = 17.5155585277601 | erot = 12.2350226754088 | epot = -125.797409563523 | etot = -96.0468283603543 +53000 ekin = 17.4722415449292 | erot = 13.1927275265022 | epot = -126.040236812772 | etot = -95.3752677413405 +54000 ekin = 17.6076594913864 | erot = 13.1614957800302 | epot = -126.29136443309 | etot = -95.5222091616737 +55000 ekin = 17.8100170030173 | erot = 14.1252425722699 | epot = -126.659390094792 | etot = -94.7241305195052 +56000 ekin = 17.8387492196087 | erot = 14.0302618957366 | epot = -126.997375569247 | etot = -95.1283644539021 +57000 ekin = 18.1401351862027 | erot = 12.5711347601677 | epot = -127.202256599684 | etot = -96.4909866533135 +58000 ekin = 17.7813245596444 | erot = 12.7191555553695 | epot = -127.338590294723 | etot = -96.8381101797093 +59000 ekin = 17.3503839581068 | erot = 14.1146045471954 | epot = -127.355017342212 | etot = -95.8900288369098 +60000 ekin = 17.7216299019791 | erot = 15.1536630383833 | epot = -127.187386794376 | etot = -94.3120938540139 +61000 ekin = 17.6941198173267 | erot = 14.8383509334028 | epot = -126.818610986476 | etot = -94.2861402357464 +62000 ekin = 17.5641418897184 | erot = 13.0033976525466 | epot = -126.314451969138 | etot = -95.7469124268735 +63000 ekin = 18.0478257135008 | erot = 12.8783262794927 | epot = -125.770715790686 | etot = -94.8445637976929 +64000 ekin = 19.1312112805444 | erot = 12.3333582641774 | epot = -125.534785996931 | etot = -94.0702164522088 +65000 ekin = 19.2188096461596 | erot = 11.534140380085 | epot = -125.40389945946 | etot = -94.6509494332154 +66000 ekin = 18.5078500027816 | erot = 11.5846652158613 | epot = -125.504956118775 | etot = -95.4124409001317 +67000 ekin = 18.638156151796 | erot = 13.7030208647307 | epot = -125.838860350819 | etot = -93.4976833342926 +68000 ekin = 17.8865475786144 | erot = 12.1697153221337 | epot = -126.27822517768 | etot = -96.2219622769318 +69000 ekin = 17.5219063470627 | erot = 12.4929246770787 | epot = -126.717736182271 | etot = -96.7029051581301 +70000 ekin = 17.5814052632097 | erot = 12.0656944954174 | epot = -127.122334765233 | etot = -97.4752350066057 +71000 ekin = 17.6186651902907 | erot = 11.805625199446 | epot = -127.543345427813 | etot = -98.1190550380765 +72000 ekin = 18.0718508623175 | erot = 9.77749946391409 | epot = -127.989924738645 | etot = -100.140574412413 +73000 ekin = 19.0920485574284 | erot = 10.888821079169 | epot = -128.359908178953 | etot = -98.3790385423553 +74000 ekin = 19.2389264009398 | erot = 11.2795143076653 | epot = -128.562954573251 | etot = -98.0445138646455 +75000 ekin = 19.6112927877196 | erot = 11.317568594913 | epot = -128.661300438151 | etot = -97.7324390555186 +76000 ekin = 19.6492516668936 | erot = 11.1717966410452 | epot = -128.559946485653 | etot = -97.7388981777141 +77000 ekin = 21.1068514097441 | erot = 10.4729843548249 | epot = -128.202251226815 | etot = -96.6224154622463 +78000 ekin = 21.1227025352881 | erot = 10.5460147355503 | epot = -127.582218749235 | etot = -95.9135014783966 +79000 ekin = 21.1634476662608 | erot = 11.412795878689 | epot = -126.699422157225 | etot = -94.123178612275 +80000 ekin = 20.5411068465151 | erot = 9.28280579073373 | epot = -125.813611671359 | etot = -95.9896990341104 +81000 ekin = 20.2127188226421 | erot = 8.68741517076759 | epot = -125.052171926345 | etot = -96.1520379329351 +82000 ekin = 19.5639253627065 | erot = 8.24811185652522 | epot = -124.593340202665 | etot = -96.7813029834335 +83000 ekin = 19.5018897695322 | erot = 9.63479707897837 | epot = -124.407709264664 | etot = -95.2710224161539 +84000 ekin = 19.3027647164262 | erot = 9.42639051222035 | epot = -124.334250370385 | etot = -95.6050951417389 +85000 ekin = 19.0487713310452 | erot = 9.79542315457042 | epot = -124.252398919893 | etot = -95.4082044342771 +86000 ekin = 19.3694172993635 | erot = 11.2986506313883 | epot = -124.198542654273 | etot = -93.5304747235215 +87000 ekin = 18.6713589438551 | erot = 11.5853232812429 | epot = -124.290853730472 | etot = -94.0341715053737 +88000 ekin = 18.5500451464139 | erot = 10.655919965597 | epot = -124.63664155045 | etot = -95.4306764384394 +89000 ekin = 18.3872263818112 | erot = 9.75329564920108 | epot = -125.028859357009 | etot = -96.8883373259966 +90000 ekin = 19.0994515181362 | erot = 11.6206668977449 | epot = -125.599576758451 | etot = -94.87945834257 +91000 ekin = 18.762458694279 | erot = 13.4916962121932 | epot = -126.260965836519 | etot = -94.0068109300465 +92000 ekin = 19.2847330458389 | erot = 14.2203422707944 | epot = -127.023086031573 | etot = -93.5180107149399 +93000 ekin = 19.5504808602138 | erot = 13.2606408217758 | epot = -127.650916011537 | etot = -94.839794329547 +94000 ekin = 19.7629848910551 | erot = 12.7340289593159 | epot = -128.193890026322 | etot = -95.6968761759514 +95000 ekin = 19.5164573312404 | erot = 14.1994672700034 | epot = -128.871597081462 | etot = -95.1556724802185 +96000 ekin = 19.2181154642271 | erot = 15.1758927231988 | epot = -129.560918567207 | etot = -95.1669103797815 +97000 ekin = 19.2828087523966 | erot = 15.748540644312 | epot = -130.239899181154 | etot = -95.208549784446 +98000 ekin = 19.130898096078 | erot = 15.9200598142929 | epot = -130.857091082761 | etot = -95.8061331723896 +99000 ekin = 18.5810737782702 | erot = 17.3321684743508 | epot = -131.447004089924 | etot = -95.5337618373029 +100000 ekin = 18.0800633544481 | erot = 17.7023518077182 | epot = -132.024865631774 | etot = -96.2424504696075 +101000 ekin = 17.5896052041272 | erot = 17.1959075049022 | epot = -132.357834696272 | etot = -97.5723219872429 +102000 ekin = 17.0192077298915 | erot = 18.9771880159657 | epot = -132.313152428828 | etot = -96.3167566829707 +103000 ekin = 16.9032784353035 | erot = 18.5152697805926 | epot = -131.919415232451 | etot = -96.500867016555 +104000 ekin = 16.3450502985469 | erot = 16.4796871078877 | epot = -131.372601946296 | etot = -98.5478645398611 +105000 ekin = 16.0157880251461 | erot = 14.5137387234916 | epot = -130.690178340474 | etot = -100.160651591836 +106000 ekin = 15.2781681840949 | erot = 12.2178930878269 | epot = -130.108516100693 | etot = -102.612454828772 +107000 ekin = 14.6195965363415 | erot = 14.0419438496236 | epot = -129.597025617775 | etot = -100.93548523181 +108000 ekin = 15.1311776564956 | erot = 14.392205366199 | epot = -129.226898397379 | etot = -99.703515374684 +109000 ekin = 14.7526348132911 | erot = 13.3877709003095 | epot = -128.961214437226 | etot = -100.820808723625 +110000 ekin = 14.9215683172472 | erot = 11.1115528281189 | epot = -128.900162697442 | etot = -102.867041552076 +111000 ekin = 15.2178285635409 | erot = 11.5265219530728 | epot = -129.02264735669 | etot = -102.278296840076 +112000 ekin = 15.3540615689254 | erot = 11.0854135027605 | epot = -129.156449565022 | etot = -102.716974493336 +113000 ekin = 15.4065622254168 | erot = 9.93115052586711 | epot = -129.264775093603 | etot = -103.927062342319 +114000 ekin = 15.7255993115367 | erot = 11.1268632736623 | epot = -129.296474102219 | etot = -102.44401151702 +115000 ekin = 15.2547531671349 | erot = 11.6530061146701 | epot = -129.424954691359 | etot = -102.517195409554 +116000 ekin = 15.5019695068328 | erot = 11.8342564956936 | epot = -129.611475879022 | etot = -102.275249876496 +117000 ekin = 15.7229455518224 | erot = 12.8683161616472 | epot = -129.846111796993 | etot = -101.254850083523 +118000 ekin = 15.9368151241017 | erot = 12.3779048180477 | epot = -130.050496350427 | etot = -101.735776408277 +119000 ekin = 17.361257323721 | erot = 11.8518613557714 | epot = -130.196521073721 | etot = -100.983402394229 +120000 ekin = 17.5338424127199 | erot = 11.9133772725297 | epot = -130.267749385737 | etot = -100.820529700487 +121000 ekin = 18.1732043783987 | erot = 12.8282861983004 | epot = -130.286986417184 | etot = -99.2854958404852 +122000 ekin = 18.0099423653346 | erot = 12.4654600731294 | epot = -130.383884542817 | etot = -99.9084821043533 +123000 ekin = 17.8506031517267 | erot = 10.5503100490201 | epot = -130.596614601186 | etot = -102.195701400439 +124000 ekin = 17.6710243181817 | erot = 11.7129267154528 | epot = -130.763489485464 | etot = -101.379538451829 +125000 ekin = 17.7891709571639 | erot = 9.81386685043019 | epot = -130.931886974658 | etot = -103.328849167064 +126000 ekin = 17.8350392396833 | erot = 10.4705584397578 | epot = -131.222622366146 | etot = -102.917024686705 +127000 ekin = 18.1416438253932 | erot = 11.0182198075673 | epot = -131.446798072859 | etot = -102.286934439898 +128000 ekin = 18.8582437184471 | erot = 11.8401049533331 | epot = -131.795067249695 | etot = -101.096718577915 +129000 ekin = 18.8650300802711 | erot = 11.7918190138826 | epot = -132.119265989036 | etot = -101.462416894882 +130000 ekin = 18.4257823677809 | erot = 15.0299466324866 | epot = -132.288573044193 | etot = -98.8328440439252 +131000 ekin = 18.1437894207897 | erot = 16.5103668803409 | epot = -132.315884341679 | etot = -97.6617280405481 +132000 ekin = 17.7512583058201 | erot = 15.4247935235789 | epot = -132.043801623743 | etot = -98.8677497943437 +133000 ekin = 18.084680831884 | erot = 14.8524353891271 | epot = -131.387672978511 | etot = -98.4505567574995 +134000 ekin = 17.7192111747964 | erot = 13.5884229143348 | epot = -130.583041739003 | etot = -99.275407649872 +135000 ekin = 17.7536873750666 | erot = 14.0982927325614 | epot = -129.714512834768 | etot = -97.8625327271396 +136000 ekin = 18.2509212913219 | erot = 11.0266206273164 | epot = -128.826275668783 | etot = -99.5487337501442 +137000 ekin = 18.0888537517195 | erot = 10.6764813782231 | epot = -128.070491805314 | etot = -99.3051566753711 +138000 ekin = 17.7812261279265 | erot = 11.6465856631146 | epot = -127.390489385666 | etot = -97.9626775946245 +139000 ekin = 17.9170079781834 | erot = 10.4529474308984 | epot = -126.842446381848 | etot = -98.4724909727663 +140000 ekin = 17.7773492411915 | erot = 9.25494565223195 | epot = -126.432310441117 | etot = -99.4000155476936 +141000 ekin = 17.1244425096873 | erot = 9.65549785466578 | epot = -126.141777730543 | etot = -99.3618373661899 +142000 ekin = 16.5201701593962 | erot = 10.8998964099815 | epot = -125.940729957089 | etot = -98.5206633877113 +143000 ekin = 15.8857666561186 | erot = 10.1784670365893 | epot = -125.90698471032 | etot = -99.8427510176117 +144000 ekin = 15.7565411168065 | erot = 12.047444203328 | epot = -126.125108036528 | etot = -98.321122716393 +145000 ekin = 15.3969621946866 | erot = 13.9459354390538 | epot = -126.373024296495 | etot = -97.030126662755 +146000 ekin = 15.4725607727619 | erot = 14.2570317429904 | epot = -126.498863796023 | etot = -96.7692712802706 +147000 ekin = 15.3450693776366 | erot = 15.6232442146574 | epot = -126.412342603372 | etot = -95.4440290110776 +148000 ekin = 15.8954626715371 | erot = 15.7885966481124 | epot = -126.133296825904 | etot = -94.449237506254 +149000 ekin = 15.5447736469062 | erot = 13.3783461269004 | epot = -125.798608325168 | etot = -96.8754885513612 +150000 ekin = 15.1495805797146 | erot = 13.6429758807529 | epot = -125.407317668973 | etot = -96.6147612085054 +151000 ekin = 15.1616652247071 | erot = 14.0598975281373 | epot = -125.035002166702 | etot = -95.813439413858 +152000 ekin = 15.3091686685073 | erot = 14.4869353531681 | epot = -124.697020998762 | etot = -94.9009169770863 +153000 ekin = 14.9857966418998 | erot = 14.2639845699339 | epot = -124.429194085149 | etot = -95.179412873315 +154000 ekin = 15.2871304577002 | erot = 15.2408560259889 | epot = -124.13138567458 | etot = -93.6033991908905 +155000 ekin = 15.1935902329344 | erot = 16.5332537474993 | epot = -123.717148957551 | etot = -91.9903049771177 +156000 ekin = 14.9318980548606 | erot = 16.9585676917368 | epot = -123.312319455018 | etot = -91.4218537084203 +157000 ekin = 14.9239819478168 | erot = 16.3436933974605 | epot = -122.821468736538 | etot = -91.5537933912602 +158000 ekin = 14.6896340711936 | erot = 16.2520546181314 | epot = -121.560992897385 | etot = -90.6193042080597 +159000 ekin = 14.380371095523 | erot = 17.248314924081 | epot = -121.467420388953 | etot = -89.8387343693487 +160000 ekin = 14.5875486089083 | erot = 17.5905809234816 | epot = -122.699020677454 | etot = -90.5208911450643 +161000 ekin = 14.8276227126018 | erot = 18.3926246794873 | epot = -123.566242857825 | etot = -90.3459954657364 +162000 ekin = 15.6936272173714 | erot = 16.9816508210412 | epot = -124.054848993562 | etot = -91.3795709551497 +163000 ekin = 16.2263820836142 | erot = 17.6245213122907 | epot = -124.736300977309 | etot = -90.8853975814038 +164000 ekin = 17.0093157816188 | erot = 16.6796461814173 | epot = -125.568419886304 | etot = -91.8794579232682 +165000 ekin = 18.009720026184 | erot = 15.3539812192405 | epot = -126.49931452143 | etot = -93.1356132760057 +166000 ekin = 18.8470150492957 | erot = 15.1046721419971 | epot = -127.429741849845 | etot = -93.4780546585521 +167000 ekin = 19.5642890442739 | erot = 15.8598331039342 | epot = -128.291297852841 | etot = -92.8671757046329 +168000 ekin = 19.6862039573375 | erot = 15.8349840859769 | epot = -129.140703889381 | etot = -93.6195158460662 +169000 ekin = 20.6945323087269 | erot = 13.4325872410556 | epot = -129.822388484466 | etot = -95.6952689346837 +170000 ekin = 22.0647526260469 | erot = 12.8942633681097 | epot = -130.419864694263 | etot = -95.4608487001065 +171000 ekin = 22.943639339366 | erot = 11.1816601087484 | epot = -130.898425026419 | etot = -96.7731255783043 +172000 ekin = 23.5487360086972 | erot = 11.709116260819 | epot = -131.153087196089 | etot = -95.8952349265727 +173000 ekin = 23.3892857905513 | erot = 12.7557214142903 | epot = -131.135342861095 | etot = -94.9903356562537 +174000 ekin = 23.35018573525 | erot = 12.8363501231957 | epot = -130.945667676559 | etot = -94.7591318181137 +175000 ekin = 23.3884404339159 | erot = 10.8122258111237 | epot = -130.472641840404 | etot = -96.2719755953642 +176000 ekin = 21.5597457312898 | erot = 10.0374200559152 | epot = -129.874726714678 | etot = -98.2775609274735 +177000 ekin = 20.4815949162203 | erot = 8.99167759948274 | epot = -129.080278974767 | etot = -99.6070064590639 +178000 ekin = 19.6247383858513 | erot = 9.22106961945735 | epot = -128.257986703796 | etot = -99.4121786984872 +179000 ekin = 18.7995820087584 | erot = 10.9357566605628 | epot = -127.480693192329 | etot = -97.7453545230082 +180000 ekin = 18.5383318996741 | erot = 11.695380571584 | epot = -126.758025790561 | etot = -96.5243133193033 +181000 ekin = 17.0447803103657 | erot = 11.8007631437052 | epot = -126.226072012177 | etot = -97.380528558106 +182000 ekin = 16.2894526949276 | erot = 12.416164133038 | epot = -125.887179385862 | etot = -97.1815625578969 +183000 ekin = 16.6080309265792 | erot = 12.8149523345473 | epot = -125.615950231218 | etot = -96.1929669700911 +184000 ekin = 16.3744299525237 | erot = 12.9694537390341 | epot = -125.446432769611 | etot = -96.102549078053 +185000 ekin = 16.1680663279096 | erot = 14.4956894838547 | epot = -125.517482617703 | etot = -94.8537268059389 +186000 ekin = 16.1257587462836 | erot = 15.1875842076049 | epot = -125.659427603794 | etot = -94.3460846499053 +187000 ekin = 16.0397295413223 | erot = 14.4670724430242 | epot = -125.995193074143 | etot = -95.488391089796 +188000 ekin = 15.6899836100949 | erot = 14.7638277675767 | epot = -126.425523467655 | etot = -95.9717120899832 +189000 ekin = 15.0625500409891 | erot = 14.1154735980193 | epot = -126.846152752696 | etot = -97.6681291136872 +190000 ekin = 15.2069054588956 | erot = 14.6859243902427 | epot = -127.433541853514 | etot = -97.5407120043753 +191000 ekin = 15.6740546561506 | erot = 15.9626651851846 | epot = -127.896978550165 | etot = -96.2602587088297 +192000 ekin = 15.4318280527709 | erot = 18.1353702097593 | epot = -128.302111852112 | etot = -94.734913589582 +193000 ekin = 15.3469995573318 | erot = 17.7766470416487 | epot = -128.618975597814 | etot = -95.495328998834 +194000 ekin = 15.2104506233857 | erot = 21.0799824470635 | epot = -128.783338748985 | etot = -92.4929056785358 +195000 ekin = 14.1287522348466 | erot = 23.1619754781382 | epot = -128.29289851349 | etot = -91.0021708005055 +196000 ekin = 13.3885368132018 | erot = 23.1979147136361 | epot = -127.741537167645 | etot = -91.1550856408074 +197000 ekin = 12.4059689641546 | erot = 22.2524136408538 | epot = -127.509097138024 | etot = -92.8507145330151 +198000 ekin = 11.8921374835096 | erot = 19.781728200708 | epot = -127.037889310497 | etot = -95.3640236262798 +199000 ekin = 11.2532240659878 | erot = 18.2188688915955 | epot = -126.340308303153 | etot = -96.8682153455699 +200000 ekin = 11.0987340347435 | erot = 18.60818019739 | epot = -125.85420630367 | etot = -96.1472920715361 +201000 ekin = 11.7489357164156 | erot = 15.281688246823 | epot = -125.682140321791 | etot = -98.6515163585526 +202000 ekin = 11.7145445879392 | erot = 15.0356903466778 | epot = -125.740023875244 | etot = -98.9897889406272 +203000 ekin = 12.0903488366362 | erot = 14.3345717011572 | epot = -126.048866274682 | etot = -99.6239457368885 +204000 ekin = 12.4417683268483 | erot = 14.3229870520558 | epot = -126.529965825482 | etot = -99.7652104465778 +205000 ekin = 13.1698814591864 | erot = 14.6415169346515 | epot = -127.124165984413 | etot = -99.3127675905754 +206000 ekin = 13.8723804085583 | erot = 14.5686570177801 | epot = -127.751024041401 | etot = -99.3099866150631 +207000 ekin = 14.3112273566462 | erot = 13.070167910606 | epot = -128.541344802635 | etot = -101.159949535383 +208000 ekin = 15.16434371668 | erot = 12.0476689292267 | epot = -129.396845246345 | etot = -102.184832600439 +209000 ekin = 15.7182214267953 | erot = 11.9792376393735 | epot = -130.439256642704 | etot = -102.741797576535 +210000 ekin = 16.8116032305538 | erot = 12.8318158803216 | epot = -131.566184333306 | etot = -101.922765222431 +211000 ekin = 17.0286682860339 | erot = 11.9299987181453 | epot = -132.706776286311 | etot = -103.748109282131 +212000 ekin = 17.495092644444 | erot = 13.0542600963912 | epot = -133.734529445312 | etot = -103.185176704477 +213000 ekin = 18.1544022312138 | erot = 12.9214683681872 | epot = -134.668238718993 | etot = -103.592368119592 +214000 ekin = 18.944441841757 | erot = 11.5204669980782 | epot = -135.37166723116 | etot = -104.906758391324 +215000 ekin = 19.2678390020627 | erot = 11.3933718971404 | epot = -135.757866327845 | etot = -105.096655428642 +216000 ekin = 19.2698399527749 | erot = 11.134292164478 | epot = -135.978508576259 | etot = -105.574376459006 +217000 ekin = 19.6693699034603 | erot = 11.8996645917077 | epot = -136.066555103325 | etot = -104.497520608157 +218000 ekin = 19.6558025470516 | erot = 11.6982321377416 | epot = -136.00830488635 | etot = -104.654270201556 +219000 ekin = 19.2866150818585 | erot = 11.5958256376614 | epot = -135.986480868354 | etot = -105.104040148834 +220000 ekin = 19.0299200086328 | erot = 12.7877825940592 | epot = -136.003862431597 | etot = -104.186159828905 +221000 ekin = 18.3887352106328 | erot = 14.0162126644684 | epot = -135.884700146083 | etot = -103.479752270982 +222000 ekin = 17.8182271656908 | erot = 13.3669574260086 | epot = -135.679482053355 | etot = -104.494297461656 +223000 ekin = 17.5268503521898 | erot = 14.6122101838067 | epot = -135.382982684107 | etot = -103.243922148111 +224000 ekin = 17.0683929815185 | erot = 14.6347025849537 | epot = -135.233315947347 | etot = -103.530220380875 +225000 ekin = 17.0633907591624 | erot = 15.7710716167764 | epot = -135.38637693405 | etot = -102.551914558111 +226000 ekin = 16.7787690680764 | erot = 15.7986947056439 | epot = -135.879311388113 | etot = -103.301847614393 +227000 ekin = 16.463912634538 | erot = 15.0990454188237 | epot = -136.352660528608 | etot = -104.789702475246 +228000 ekin = 16.6277811962492 | erot = 14.1044610323435 | epot = -136.763704119537 | etot = -106.031461890944 +229000 ekin = 16.270302581487 | erot = 14.1131098254062 | epot = -136.971116618175 | etot = -106.587704211282 +230000 ekin = 16.2889568947664 | erot = 13.542272603068 | epot = -136.891243624268 | etot = -107.060014126434 +231000 ekin = 16.5868050722652 | erot = 15.2600761973021 | epot = -136.529850670182 | etot = -104.682969400615 +232000 ekin = 16.1288630231825 | erot = 13.1674679001409 | epot = -135.937232830953 | etot = -106.64090190763 +233000 ekin = 15.7857630558791 | erot = 12.5300334624789 | epot = -135.216925627261 | etot = -106.901129108903 +234000 ekin = 15.6125198960089 | erot = 11.2806230486724 | epot = -134.434273419247 | etot = -107.541130474566 +235000 ekin = 15.4569759849517 | erot = 10.8081368630456 | epot = -133.869202645129 | etot = -107.604089797131 +236000 ekin = 14.9820807386331 | erot = 11.1823386784929 | epot = -133.297958923831 | etot = -107.133539506705 +237000 ekin = 14.8216786424466 | erot = 11.2471885188066 | epot = -132.595601448487 | etot = -106.526734287234 +238000 ekin = 14.6706220188174 | erot = 10.1140644021516 | epot = -132.065646431795 | etot = -107.280960010826 +239000 ekin = 14.4348056512931 | erot = 10.1432117067704 | epot = -131.917610583546 | etot = -107.339593225483 +240000 ekin = 14.1316519601016 | erot = 11.8496406962971 | epot = -132.004580752914 | etot = -106.023288096515 +241000 ekin = 14.1719234313466 | erot = 13.8094321611479 | epot = -132.248478579103 | etot = -104.267122986608 +242000 ekin = 14.4067409199113 | erot = 15.2208382789827 | epot = -132.237557462079 | etot = -102.609978263185 +243000 ekin = 13.9001228129608 | erot = 16.4885549233189 | epot = -132.327253958718 | etot = -101.938576222438 +244000 ekin = 14.2124604518254 | erot = 16.3580145393041 | epot = -133.265138084389 | etot = -102.694663093259 +245000 ekin = 13.9391457137868 | erot = 15.7114912432817 | epot = -134.162723777585 | etot = -104.512086820517 +246000 ekin = 13.4634980405893 | erot = 14.8529525187265 | epot = -134.759599084005 | etot = -106.443148524689 +247000 ekin = 13.1394657389663 | erot = 14.9809346189963 | epot = -135.270170814713 | etot = -107.14977045675 +248000 ekin = 12.5974089965367 | erot = 14.1968470998346 | epot = -135.720205164949 | etot = -108.925949068578 +249000 ekin = 13.0079405446737 | erot = 12.6478010567203 | epot = -135.976059745644 | etot = -110.32031814425 +250000 ekin = 11.9665436270665 | erot = 12.7394906885837 | epot = -135.911451138462 | etot = -111.205416822812 +251000 ekin = 11.9761911331982 | erot = 12.8355549179859 | epot = -135.648387424505 | etot = -110.836641373321 +252000 ekin = 12.2240250409318 | erot = 12.5494470999045 | epot = -135.429112694318 | etot = -110.655640553482 +253000 ekin = 11.7586948220616 | erot = 15.2823123339394 | epot = -135.224481555101 | etot = -108.1834743991 +254000 ekin = 11.3311374059083 | erot = 16.4795694427141 | epot = -135.040669148792 | etot = -107.22996230017 +255000 ekin = 11.471231769472 | erot = 16.8299610794708 | epot = -134.929906170188 | etot = -106.628713321245 +256000 ekin = 11.2441754010408 | erot = 14.2749475233363 | epot = -134.76558967984 | etot = -109.246466755463 +257000 ekin = 11.273914355832 | erot = 14.7441264905457 | epot = -134.63597018422 | etot = -108.617929337842 +258000 ekin = 12.128649316714 | erot = 12.3006544166916 | epot = -134.51238338776 | etot = -110.083079654355 +259000 ekin = 12.4162486986459 | erot = 11.8189831631872 | epot = -134.489054265492 | etot = -110.253822403659 +260000 ekin = 12.8516754908381 | erot = 11.497953565895 | epot = -134.553471186685 | etot = -110.203842129952 +261000 ekin = 13.0343910888837 | erot = 10.7691862375377 | epot = -134.729318840158 | etot = -110.925741513736 +262000 ekin = 14.2874948463721 | erot = 10.5582220873925 | epot = -134.990907586225 | etot = -110.145190652461 +263000 ekin = 15.0019927116376 | erot = 10.4048010965419 | epot = -135.379108178799 | etot = -109.972314370619 +264000 ekin = 15.5826861643349 | erot = 10.2546388876574 | epot = -135.848998441352 | etot = -110.01167338936 +265000 ekin = 16.0874701006427 | erot = 10.3511427583311 | epot = -136.380262211566 | etot = -109.941649352592 +266000 ekin = 16.3003073067596 | erot = 11.9373544401253 | epot = -137.009363532579 | etot = -108.771701785694 +267000 ekin = 17.2219404130253 | erot = 12.1424398852432 | epot = -137.561511974844 | etot = -108.197131676575 +268000 ekin = 17.2009756929593 | erot = 14.2660931214315 | epot = -138.134066507026 | etot = -106.666997692635 +269000 ekin = 17.5332603165065 | erot = 14.7566713792615 | epot = -138.587695425486 | etot = -106.297763729718 +270000 ekin = 18.8972170404745 | erot = 14.5838354068123 | epot = -138.68266462674 | etot = -105.201612179454 +271000 ekin = 19.2798632826061 | erot = 13.2959771096333 | epot = -138.517048226924 | etot = -105.941207834685 +272000 ekin = 19.4328171307553 | erot = 13.5758888534677 | epot = -138.17513356012 | etot = -105.166427575897 +273000 ekin = 19.8597451581877 | erot = 13.9959767402809 | epot = -137.648904040346 | etot = -103.793182141877 +274000 ekin = 18.6820893610573 | erot = 13.6482586162615 | epot = -136.938179869851 | etot = -104.607831892532 +275000 ekin = 18.2660791421053 | erot = 12.2609583978932 | epot = -136.164087116334 | etot = -105.637049576335 +276000 ekin = 17.9004867505407 | erot = 14.3974247752901 | epot = -135.325508183154 | etot = -103.027596657323 +277000 ekin = 17.2269955060707 | erot = 15.3022411244147 | epot = -134.486514748267 | etot = -101.957278117782 +278000 ekin = 16.6892354000126 | erot = 14.5893321464561 | epot = -133.733094918947 | etot = -102.454527372478 +279000 ekin = 15.6192008320367 | erot = 13.9737522271236 | epot = -133.065353125456 | etot = -103.472400066296 +280000 ekin = 15.8029815632486 | erot = 14.2001632540758 | epot = -132.421240721495 | etot = -102.41809590417 +281000 ekin = 15.2607705885714 | erot = 12.7607691318965 | epot = -132.022771567729 | etot = -104.001231847261 +282000 ekin = 14.7197627172706 | erot = 12.4260243382723 | epot = -131.782153922758 | etot = -104.636366867215 +283000 ekin = 14.5696242094015 | erot = 11.213371151963 | epot = -131.556720370679 | etot = -105.773725009314 +284000 ekin = 14.2731206049614 | erot = 12.8148966990646 | epot = -131.490239296031 | etot = -104.402221992005 +285000 ekin = 14.2892073777173 | erot = 15.322726695954 | epot = -131.681469234421 | etot = -102.06953516075 +286000 ekin = 14.5295816614891 | erot = 16.9482844272975 | epot = -131.994346482577 | etot = -100.51648039379 +287000 ekin = 13.8119183806608 | erot = 16.9734747395549 | epot = -132.26255120614 | etot = -101.477158085924 +288000 ekin = 13.5104518538994 | erot = 19.15601872209 | epot = -132.571143919699 | etot = -99.9046733437092 +289000 ekin = 13.6879789079896 | erot = 18.5577865527907 | epot = -132.871664328362 | etot = -100.625898867581 +290000 ekin = 13.2976555696433 | erot = 17.1112459528925 | epot = -133.02645983522 | etot = -102.617558312684 +291000 ekin = 13.2211085618527 | erot = 16.1729195781472 | epot = -133.185234708 | etot = -103.791206568 +292000 ekin = 13.1947483461643 | erot = 16.0723910787646 | epot = -133.433270238445 | etot = -104.166130813516 +293000 ekin = 13.2996269037799 | erot = 15.5125592618921 | epot = -133.745707778566 | etot = -104.933521612894 +294000 ekin = 13.4921147160859 | erot = 18.0876895403391 | epot = -133.943082964024 | etot = -102.363278707599 +295000 ekin = 13.6001244303235 | erot = 17.1026862565064 | epot = -134.076076149791 | etot = -103.373265462961 +296000 ekin = 13.4976604407178 | erot = 16.6010516378414 | epot = -134.210092447971 | etot = -104.111380369412 +297000 ekin = 13.9415075561874 | erot = 17.7972728397637 | epot = -134.247712961306 | etot = -102.508932565355 +298000 ekin = 14.1780029375634 | erot = 17.0511963270014 | epot = -134.168924033823 | etot = -102.939724769258 +299000 ekin = 13.8361564139329 | erot = 16.0669521975166 | epot = -134.068492310082 | etot = -104.165383698632 +300000 ekin = 13.7326437681577 | erot = 16.2729547114218 | epot = -133.890944289642 | etot = -103.885345810063 +301000 ekin = 13.7141690556675 | erot = 15.5483729893138 | epot = -133.599370882051 | etot = -104.33682883707 +302000 ekin = 13.8016066958289 | erot = 15.936856523607 | epot = -133.240558832336 | etot = -103.5020956129 +303000 ekin = 14.3450581683325 | erot = 14.3991837835363 | epot = -132.841355292688 | etot = -104.097113340819 +304000 ekin = 14.0432433747207 | erot = 12.2471441381921 | epot = -132.411991934279 | etot = -106.121604421366 +305000 ekin = 13.7451663687168 | erot = 11.8055396154173 | epot = -132.136089702987 | etot = -106.585383718852 +306000 ekin = 13.8602855535103 | erot = 11.2975987457346 | epot = -132.01332305383 | etot = -106.855438754585 +307000 ekin = 14.3933488058418 | erot = 11.4125898833739 | epot = -132.076988534469 | etot = -106.271049845253 +308000 ekin = 14.5877929349634 | erot = 13.7844635852125 | epot = -132.379943681766 | etot = -104.00768716159 +309000 ekin = 14.6468860318721 | erot = 12.8855238046447 | epot = -132.790482577119 | etot = -105.258072740602 +310000 ekin = 15.392372494004 | erot = 14.5395261933749 | epot = -133.139957738231 | etot = -103.208059050852 +311000 ekin = 15.0800623659564 | erot = 16.4619620929048 | epot = -133.366197656559 | etot = -101.824173197698 +312000 ekin = 15.0612640553335 | erot = 17.7716663024468 | epot = -133.463157250145 | etot = -100.630226892364 +313000 ekin = 15.0496012548364 | erot = 16.7171000278227 | epot = -133.572818737683 | etot = -101.806117455024 +314000 ekin = 15.8034899506749 | erot = 16.0925639210479 | epot = -133.470644690524 | etot = -101.574590818801 +315000 ekin = 16.366489345922 | erot = 15.8790190903233 | epot = -133.301536278224 | etot = -101.056027841979 +316000 ekin = 16.8909929849972 | erot = 15.9984636306728 | epot = -132.972647290534 | etot = -100.083190674864 +317000 ekin = 17.785292167189 | erot = 14.9039641317449 | epot = -132.500917675508 | etot = -99.8116613765746 +318000 ekin = 17.5993880908146 | erot = 14.6914071194506 | epot = -132.115571579264 | etot = -99.8247763689988 +319000 ekin = 17.8599367754211 | erot = 14.1353188496931 | epot = -131.708173655537 | etot = -99.712918030423 +320000 ekin = 18.6581032066137 | erot = 13.4331705144337 | epot = -131.273397749098 | etot = -99.1821240280507 +321000 ekin = 19.1474562630728 | erot = 12.1110703081368 | epot = -131.035243134479 | etot = -99.7767165632692 +322000 ekin = 19.8508860282636 | erot = 13.9599076713822 | epot = -131.017079844699 | etot = -97.2062861450529 +323000 ekin = 20.3434128121834 | erot = 14.5284558532583 | epot = -131.242060167605 | etot = -96.370191502163 +324000 ekin = 21.6816363054614 | erot = 11.6094198187815 | epot = -131.687828885057 | etot = -98.3967727608138 +325000 ekin = 21.7556398119963 | erot = 10.9492045533556 | epot = -132.111190356534 | etot = -99.406345991182 +326000 ekin = 22.6473350093869 | erot = 9.57702095551454 | epot = -132.448821068116 | etot = -100.224465103215 +327000 ekin = 22.9547512120162 | erot = 11.0621417409188 | epot = -132.862102217055 | etot = -98.8452092641196 +328000 ekin = 23.5737808038549 | erot = 12.6984438571557 | epot = -133.193143240814 | etot = -96.9209185798029 +329000 ekin = 23.6352335154599 | erot = 12.2956706764736 | epot = -133.395236559297 | etot = -97.4643323673633 +330000 ekin = 23.8391520228329 | erot = 12.0370047788423 | epot = -133.345382913248 | etot = -97.4692261115726 +331000 ekin = 22.8959913619489 | erot = 11.30846430113 | epot = -133.020506291975 | etot = -98.8160506288956 +332000 ekin = 21.8204000909394 | erot = 14.2756313662232 | epot = -132.689351486946 | etot = -96.5933200297831 +333000 ekin = 21.0106478016265 | erot = 13.1455024021325 | epot = -132.253491783917 | etot = -98.0973415801577 +334000 ekin = 19.9217218385571 | erot = 14.091018178305 | epot = -131.971215207996 | etot = -97.9584751911336 +335000 ekin = 19.2873748500285 | erot = 15.3215860418359 | epot = -131.85819529049 | etot = -97.2492343986257 +336000 ekin = 18.7678345301193 | erot = 16.4869510658781 | epot = -131.844352238269 | etot = -96.589566642272 +337000 ekin = 17.6131282411972 | erot = 20.227892880872 | epot = -132.091380721362 | etot = -94.2503595992928 +338000 ekin = 16.5316565058049 | erot = 20.19667842932 | epot = -132.359487287499 | etot = -95.631152352374 +339000 ekin = 15.3093289418818 | erot = 20.0585909980764 | epot = -132.598946045035 | etot = -97.2310261050771 +340000 ekin = 15.1702759209444 | erot = 19.0125223540299 | epot = -132.757880960711 | etot = -98.5750826857363 +341000 ekin = 14.6984201961113 | erot = 19.2973194359688 | epot = -132.768022329401 | etot = -98.7722826973214 +342000 ekin = 14.419185060618 | erot = 18.4871375877433 | epot = -132.715486658902 | etot = -99.8091640105411 +343000 ekin = 14.2510678270355 | erot = 17.8837836084501 | epot = -132.715877324812 | etot = -100.581025889327 +344000 ekin = 14.3088347204905 | erot = 18.3281706547507 | epot = -132.541230881633 | etot = -99.9042255063921 +345000 ekin = 14.7729752840168 | erot = 17.9928124874577 | epot = -132.203322556083 | etot = -99.4375347846084 +346000 ekin = 14.4478987349512 | erot = 14.8603324121466 | epot = -131.791226187862 | etot = -102.482995040764 +347000 ekin = 14.9495411968808 | erot = 15.0531306904129 | epot = -131.581664356582 | etot = -101.578992469288 +348000 ekin = 14.9106344526996 | erot = 16.3222170851953 | epot = -131.315204523293 | etot = -100.082352985399 +349000 ekin = 15.5640705164731 | erot = 16.6567998125757 | epot = -131.03580673161 | etot = -98.8149364025609 +350000 ekin = 15.3525255344555 | erot = 17.1589173845544 | epot = -130.684885383684 | etot = -98.1734424646738 +351000 ekin = 15.5604423853952 | erot = 14.7449001424502 | epot = -130.577479343389 | etot = -100.272136815543 +352000 ekin = 16.0213916155565 | erot = 12.9283234241451 | epot = -130.520782488219 | etot = -101.571067448518 +353000 ekin = 16.2706611268026 | erot = 13.2135527584764 | epot = -130.531272204218 | etot = -101.047058318939 +354000 ekin = 16.7551971771748 | erot = 13.6739898513455 | epot = -130.713465602543 | etot = -100.284278574022 +355000 ekin = 16.8761517885112 | erot = 13.3482375555154 | epot = -131.00169518562 | etot = -100.777305841594 +356000 ekin = 17.6119715794083 | erot = 13.1534547245203 | epot = -131.381977701561 | etot = -100.616551397633 +357000 ekin = 17.9212807392641 | erot = 14.278695302262 | epot = -131.779026398909 | etot = -99.5790503573828 +358000 ekin = 18.7258104781707 | erot = 16.7912517283134 | epot = -132.311439028535 | etot = -96.7943768220511 +359000 ekin = 19.3732736670771 | erot = 17.2739539863543 | epot = -132.879438461778 | etot = -96.2322108083466 +360000 ekin = 19.6464373761355 | erot = 16.0634856117012 | epot = -133.434958740234 | etot = -97.7250357523969 +361000 ekin = 19.7822067135547 | erot = 18.3661629834882 | epot = -133.446226940954 | etot = -95.2978572439108 +362000 ekin = 19.2258029988226 | erot = 17.5528372322332 | epot = -132.301193434443 | etot = -95.5225532033868 +363000 ekin = 19.7930261365336 | erot = 16.9646071251481 | epot = -131.995469208061 | etot = -95.2378359463791 +364000 ekin = 20.6366833282949 | erot = 18.9139523531674 | epot = -132.891077360108 | etot = -93.3404416786456 +365000 ekin = 20.3689030819221 | erot = 17.5903344904057 | epot = -132.578147300574 | etot = -94.6189097282457 +366000 ekin = 19.6055112959891 | erot = 15.9901011051967 | epot = -131.691955629683 | etot = -96.0963432284971 +367000 ekin = 18.6692190631214 | erot = 13.8437371590621 | epot = -130.921138953502 | etot = -98.4081827313182 +368000 ekin = 18.219068783416 | erot = 14.8529187740073 | epot = -130.504389467515 | etot = -97.4324019100922 +369000 ekin = 17.7629678423308 | erot = 12.4989887874946 | epot = -130.274191179522 | etot = -100.012234549696 +370000 ekin = 17.0650223978097 | erot = 13.5821596836016 | epot = -130.335687313643 | etot = -99.6885052322315 +371000 ekin = 16.7913745722517 | erot = 14.9629741940435 | epot = -130.32282870869 | etot = -98.5684799423952 +372000 ekin = 17.2307270306248 | erot = 12.9911617978282 | epot = -130.236933986417 | etot = -100.015045157964 +373000 ekin = 17.0304402846253 | erot = 13.2707537504999 | epot = -130.100796264889 | etot = -99.7996022297637 +374000 ekin = 16.0415595056889 | erot = 15.1803442269075 | epot = -129.972987311626 | etot = -98.7510835790299 +375000 ekin = 15.8176192185438 | erot = 16.9883413755264 | epot = -129.944912466272 | etot = -97.1389518722015 +376000 ekin = 15.2903747494021 | erot = 18.8068775560055 | epot = -129.965681757382 | etot = -95.8684294519739 +377000 ekin = 14.995947034047 | erot = 19.9472899539892 | epot = -129.829932831079 | etot = -94.8866958430433 +378000 ekin = 14.2959318558334 | erot = 18.7668035961228 | epot = -129.592844878311 | etot = -96.5301094263543 +379000 ekin = 13.857355471346 | erot = 17.5724093346652 | epot = -129.233821228828 | etot = -97.8040564228168 +380000 ekin = 12.8275218506783 | erot = 20.5046758847232 | epot = -128.789730014376 | etot = -95.4575322789749 +381000 ekin = 12.735162884832 | erot = 18.5613197500517 | epot = -128.390040910682 | etot = -97.0935582757987 +382000 ekin = 12.2452890160443 | erot = 20.564638156725 | epot = -128.030645015804 | etot = -95.2207178430346 +383000 ekin = 12.1080018787289 | erot = 20.1999409855048 | epot = -127.678397123719 | etot = -95.3704542594853 +384000 ekin = 11.6435047444796 | erot = 20.0195379904968 | epot = -127.335918040772 | etot = -95.6728753057953 +385000 ekin = 11.6405112732186 | erot = 19.0845996443496 | epot = -127.124973960441 | etot = -96.3998630428725 +386000 ekin = 12.1338227535956 | erot = 15.7029155804283 | epot = -127.099493323699 | etot = -99.2627549896752 +387000 ekin = 12.4448216572665 | erot = 15.9527401483909 | epot = -127.113713274559 | etot = -98.716151468902 +388000 ekin = 12.5477526743772 | erot = 15.7264339561621 | epot = -127.302269285959 | etot = -99.0280826554199 +389000 ekin = 12.7365761628926 | erot = 14.8999554020062 | epot = -127.586298095577 | etot = -99.9497665306781 +390000 ekin = 13.2018526541373 | erot = 15.5840879369083 | epot = -127.936145623289 | etot = -99.1502050322436 +391000 ekin = 13.7630478535849 | erot = 14.4376541638023 | epot = -128.303860720027 | etot = -100.103158702639 +392000 ekin = 13.7713771450355 | erot = 13.5356578275445 | epot = -128.58812747767 | etot = -101.28109250509 +393000 ekin = 14.5177182396087 | erot = 13.0863011788344 | epot = -128.867722321476 | etot = -101.263702903033 +394000 ekin = 14.7950835380052 | erot = 11.7665006681664 | epot = -129.02765872441 | etot = -102.466074518239 +395000 ekin = 15.3250550913504 | erot = 11.5930851190037 | epot = -129.381911781199 | etot = -102.463771570845 +396000 ekin = 15.7274830034877 | erot = 12.8428669141979 | epot = -129.670501062476 | etot = -101.100151144791 +397000 ekin = 15.9336057344419 | erot = 12.5423981572936 | epot = -129.882143644775 | etot = -101.40613975304 +398000 ekin = 16.1902642375988 | erot = 13.5464129112161 | epot = -129.92961516752 | etot = -100.192938018705 +399000 ekin = 16.3325461362548 | erot = 11.8125267837203 | epot = -129.86635331385 | etot = -101.721280393875 +400000 ekin = 16.2371759156548 | erot = 10.688472264068 | epot = -129.645266211183 | etot = -102.71961803146 +401000 ekin = 15.9596433115687 | erot = 10.7690637950704 | epot = -129.351599210472 | etot = -102.622892103833 +402000 ekin = 15.8915589358765 | erot = 11.8717442427545 | epot = -128.863730745308 | etot = -101.100427566677 +403000 ekin = 16.1787980975133 | erot = 11.9524066979189 | epot = -128.349870546345 | etot = -100.218665750913 +404000 ekin = 16.2559042324474 | erot = 11.7923315153145 | epot = -127.721941645185 | etot = -99.6737058974226 +405000 ekin = 15.8297631258515 | erot = 11.5147712902976 | epot = -127.044284217556 | etot = -99.6997498014074 +406000 ekin = 15.5346343103188 | erot = 10.5094970219731 | epot = -126.338765848855 | etot = -100.294634516563 +407000 ekin = 14.7958112110859 | erot = 11.3095257330351 | epot = -125.613350484068 | etot = -99.5080135399471 +408000 ekin = 14.8624029878213 | erot = 13.2220079279186 | epot = -124.727782956332 | etot = -96.6433720405917 +409000 ekin = 13.6028613042818 | erot = 13.9313059082655 | epot = -123.943236525651 | etot = -96.4090693131036 +410000 ekin = 12.9391405676151 | erot = 13.9083866084738 | epot = -123.698449973831 | etot = -96.8509227977424 +411000 ekin = 12.9511911958114 | erot = 13.2111133981956 | epot = -123.475848630892 | etot = -97.3135440368848 +412000 ekin = 13.0102946149252 | erot = 11.6293349705262 | epot = -123.312975165786 | etot = -98.6733455803344 +413000 ekin = 13.7672328255849 | erot = 12.3436014571232 | epot = -123.339406487652 | etot = -97.2285722049436 +414000 ekin = 13.9282595375335 | erot = 11.9157312379677 | epot = -123.568171704082 | etot = -97.7241809285804 +415000 ekin = 14.2112002618673 | erot = 12.6165381733728 | epot = -124.074734542967 | etot = -97.2469961077268 +416000 ekin = 14.8471585259496 | erot = 13.9090014073649 | epot = -124.918146496334 | etot = -96.1619865630192 +417000 ekin = 15.1833698247616 | erot = 15.2600269348037 | epot = -125.972782960942 | etot = -95.5293862013764 +418000 ekin = 15.0116385331976 | erot = 16.2202339191643 | epot = -127.001358515785 | etot = -95.7694860634236 +419000 ekin = 15.946640481216 | erot = 16.556706532663 | epot = -127.930826638016 | etot = -95.427479624137 +420000 ekin = 17.0030755122275 | erot = 13.8064387238821 | epot = -128.779917699183 | etot = -97.9704034630734 +421000 ekin = 17.7076999173918 | erot = 15.6607762389099 | epot = -129.712399115792 | etot = -96.3439229594902 +422000 ekin = 19.0288893821844 | erot = 16.9547249541364 | epot = -130.705406615431 | etot = -94.7217922791104 +423000 ekin = 20.0928868467255 | erot = 15.6791978827033 | epot = -131.512201888439 | etot = -95.7401171590101 +424000 ekin = 21.2867782211336 | erot = 14.7249077763209 | epot = -132.144270226839 | etot = -96.1325842293842 +425000 ekin = 22.3046811399301 | erot = 14.0135834881444 | epot = -132.584492965832 | etot = -96.2662283377575 +426000 ekin = 22.6757260607186 | erot = 14.0425771244452 | epot = -132.927022234245 | etot = -96.2087190490815 +427000 ekin = 22.9114920469756 | erot = 13.9187692374731 | epot = -133.17306480712 | etot = -96.3428035226713 +428000 ekin = 22.8833836302245 | erot = 13.3202826174428 | epot = -133.354420414982 | etot = -97.1507541673149 +429000 ekin = 23.1759582261326 | erot = 14.8508769700698 | epot = -133.395233600723 | etot = -95.3683984045205 +430000 ekin = 22.7011135257097 | erot = 14.3323835628523 | epot = -133.281782390496 | etot = -96.2482853019342 +431000 ekin = 22.4860621542188 | erot = 13.5830545588894 | epot = -133.063122899888 | etot = -96.9940061867801 +432000 ekin = 20.9926376577681 | erot = 13.3850499162301 | epot = -132.792306053964 | etot = -98.4146184799654 +433000 ekin = 20.6601187297081 | erot = 13.1353458539732 | epot = -132.632984905955 | etot = -98.8375203222734 +434000 ekin = 19.7772364576386 | erot = 12.5789641824799 | epot = -132.401261608975 | etot = -100.045060968857 +435000 ekin = 18.9180523876104 | erot = 14.9032013087131 | epot = -132.14719170047 | etot = -98.3259380041467 +436000 ekin = 18.0157320272878 | erot = 14.3516355778797 | epot = -131.928263980224 | etot = -99.5608963750566 +437000 ekin = 16.8474929436859 | erot = 12.7767873756002 | epot = -131.753136883159 | etot = -102.128856563873 +438000 ekin = 16.4671541938377 | erot = 14.4213750411729 | epot = -131.725759984879 | etot = -100.837230749868 +439000 ekin = 15.9238388746797 | erot = 15.4702902702385 | epot = -131.833740043839 | etot = -100.43961089892 +440000 ekin = 14.9768489355124 | erot = 17.3584161477327 | epot = -132.010161743274 | etot = -99.6748966600286 +441000 ekin = 14.9478235464867 | erot = 16.2706154773913 | epot = -132.172451698074 | etot = -100.954012674196 +442000 ekin = 14.5971874348284 | erot = 16.3914765923343 | epot = -132.387105996492 | etot = -101.39844196933 +443000 ekin = 14.1938972260854 | erot = 15.7500104224714 | epot = -132.637569125185 | etot = -102.693661476628 +444000 ekin = 14.2106948400759 | erot = 15.9261435937722 | epot = -132.804152949518 | etot = -102.66731451567 +445000 ekin = 14.3504745217208 | erot = 15.4757301980022 | epot = -132.870345661761 | etot = -103.044140942038 +446000 ekin = 14.0762883104816 | erot = 16.2756502679397 | epot = -132.828104290398 | etot = -102.476165711977 +447000 ekin = 14.1069696622209 | erot = 15.3943186838422 | epot = -132.926864854306 | etot = -103.425576508243 +448000 ekin = 13.8424969286477 | erot = 14.0768776395851 | epot = -133.07889196132 | etot = -105.159517393087 +449000 ekin = 14.5602094831078 | erot = 15.6501945950326 | epot = -132.967703020155 | etot = -102.757298942015 +450000 ekin = 14.9711261701579 | erot = 15.7868636107344 | epot = -132.757738590532 | etot = -101.999748809639 +451000 ekin = 14.9520831349878 | erot = 17.6569828498342 | epot = -132.602681277381 | etot = -99.9936152925592 +452000 ekin = 14.9965092624441 | erot = 17.742997702384 | epot = -132.3213447904 | etot = -99.581837825572 +453000 ekin = 14.7863093929959 | erot = 15.3601255964711 | epot = -131.845627968433 | etot = -101.699192978966 +454000 ekin = 15.1253016175455 | erot = 13.835767544551 | epot = -131.226853217639 | etot = -102.265784055542 +455000 ekin = 14.3547689605291 | erot = 15.0536928662401 | epot = -130.646123989566 | etot = -101.237662162797 +456000 ekin = 14.7873663711511 | erot = 14.6097887125708 | epot = -130.159036791418 | etot = -100.761881707696 +457000 ekin = 14.4101192581538 | erot = 14.371400529337 | epot = -129.80422976325 | etot = -101.022709975759 +458000 ekin = 14.7794232424024 | erot = 12.961786275671 | epot = -129.445895613438 | etot = -101.704686095364 +459000 ekin = 14.905480731245 | erot = 12.7036192262007 | epot = -129.120668125581 | etot = -101.511568168135 +460000 ekin = 14.1935048188216 | erot = 11.5773117937114 | epot = -128.824190440567 | etot = -103.053373828034 +461000 ekin = 13.9073192104769 | erot = 11.8465196019207 | epot = -128.567103523397 | etot = -102.813264710999 +462000 ekin = 13.6040511794357 | erot = 10.6529412012384 | epot = -128.498343339882 | etot = -104.241350959208 +463000 ekin = 13.7949695250129 | erot = 10.4405979877883 | epot = -128.633460244471 | etot = -104.39789273167 +464000 ekin = 13.9363536682094 | erot = 11.7923025500535 | epot = -128.950025580843 | etot = -103.22136936258 +465000 ekin = 14.0315715317229 | erot = 11.4183186979088 | epot = -129.399663695114 | etot = -103.949773465483 +466000 ekin = 14.4802887283481 | erot = 10.4358066575657 | epot = -129.863426573792 | etot = -104.947331187878 +467000 ekin = 14.6854676893719 | erot = 10.6584665341399 | epot = -130.272520868508 | etot = -104.928586644996 +468000 ekin = 14.5469456942364 | erot = 10.3055980169457 | epot = -130.575032240544 | etot = -105.722488529361 +469000 ekin = 15.168157151144 | erot = 11.507015709602 | epot = -130.888148525244 | etot = -104.212975664498 +470000 ekin = 15.7011319290239 | erot = 8.977646308534 | epot = -131.052840155166 | etot = -106.374061917608 +471000 ekin = 15.8582623804226 | erot = 10.1529587779977 | epot = -131.152653971397 | etot = -105.141432812977 +472000 ekin = 16.0960791677601 | erot = 10.7379394990764 | epot = -131.176700464405 | etot = -104.342681797569 +473000 ekin = 16.2469673512857 | erot = 12.0638689637426 | epot = -131.178252406718 | etot = -102.86741609169 +474000 ekin = 16.9347610623616 | erot = 13.201470118462 | epot = -131.1257886003 | etot = -100.989557419477 +475000 ekin = 16.7328496952857 | erot = 11.3426592811571 | epot = -131.071794155634 | etot = -102.996285179191 +476000 ekin = 16.2366407965404 | erot = 11.9441332898775 | epot = -131.097072928838 | etot = -102.91629884242 +477000 ekin = 16.9351367402763 | erot = 11.440591798362 | epot = -131.185160242912 | etot = -102.809431704274 +478000 ekin = 16.6616408068105 | erot = 13.9256317118027 | epot = -131.205504523652 | etot = -100.618232005039 +479000 ekin = 16.0008851258034 | erot = 12.9062911465348 | epot = -131.145780442706 | etot = -102.238604170368 +480000 ekin = 16.153051360502 | erot = 13.240187162759 | epot = -131.013990091124 | etot = -101.620751567863 +481000 ekin = 15.6997128899876 | erot = 11.8843332525322 | epot = -130.747154689635 | etot = -103.163108547116 +482000 ekin = 15.461547294599 | erot = 13.2334925131229 | epot = -130.409797459234 | etot = -101.714757651513 +483000 ekin = 14.7289085221475 | erot = 13.8000496019692 | epot = -130.027660388389 | etot = -101.498702264272 +484000 ekin = 15.1136508570559 | erot = 14.7539335670785 | epot = -129.477550930602 | etot = -99.6099665064671 +485000 ekin = 14.9321228859757 | erot = 13.8590042781607 | epot = -128.991380995111 | etot = -100.200253830975 +486000 ekin = 14.7668438833204 | erot = 12.7423551235166 | epot = -128.316975757481 | etot = -100.807776750645 +487000 ekin = 14.1678900372468 | erot = 13.0635828461302 | epot = -127.077452878479 | etot = -99.8459799951017 +488000 ekin = 14.8255095560756 | erot = 11.2316156944368 | epot = -127.051028068959 | etot = -100.993902818447 +489000 ekin = 16.3879092432496 | erot = 11.2815960546274 | epot = -128.026161431286 | etot = -100.356656133409 +490000 ekin = 16.959663291994 | erot = 10.2078247857106 | epot = -128.333865657079 | etot = -101.166377579374 +491000 ekin = 17.0348672433699 | erot = 9.25556052315784 | epot = -128.227912452425 | etot = -101.937484685897 +492000 ekin = 17.3483211459634 | erot = 11.4154185591411 | epot = -128.342672201381 | etot = -99.5789324962765 +493000 ekin = 17.2348576252696 | erot = 12.5648739147125 | epot = -128.479394212831 | etot = -98.6796626728493 +494000 ekin = 17.3038003727757 | erot = 11.5672074462369 | epot = -128.660368070501 | etot = -99.7893602514889 +495000 ekin = 17.1258919991972 | erot = 10.7494061195242 | epot = -128.839810873842 | etot = -100.964512755121 +496000 ekin = 17.318497765135 | erot = 10.2788570970333 | epot = -129.065072827865 | etot = -101.467717965696 +497000 ekin = 16.6874850161065 | erot = 10.4744793096002 | epot = -129.221329775903 | etot = -102.059365450196 +498000 ekin = 16.3405856180467 | erot = 11.3228301656308 | epot = -129.433591069646 | etot = -101.770175285969 +499000 ekin = 16.7128261882854 | erot = 13.7857259990512 | epot = -129.662041831932 | etot = -99.1634896445952 +500000 ekin = 16.9053910911621 | erot = 13.0780218271034 | epot = -129.878668968014 | etot = -99.8952560497487 +501000 ekin = 17.0172390257773 | erot = 14.4629157974909 | epot = -130.073458906796 | etot = -98.5933040835274 +502000 ekin = 17.1282261586988 | erot = 14.9539774859395 | epot = -130.221972157653 | etot = -98.139768513015 +503000 ekin = 17.5546036332384 | erot = 14.0883470413025 | epot = -130.278172755496 | etot = -98.6352220809554 +504000 ekin = 17.7985001597182 | erot = 14.3816843432498 | epot = -130.048618111128 | etot = -97.8684336081601 +505000 ekin = 18.5307913625694 | erot = 12.7305066490212 | epot = -129.690487363962 | etot = -98.4291893523712 +506000 ekin = 18.4661491726515 | erot = 12.0237334573043 | epot = -129.398673769567 | etot = -98.908791139611 +507000 ekin = 18.8565072195484 | erot = 11.6213689291001 | epot = -129.173042833474 | etot = -98.6951666848255 +508000 ekin = 18.3032025118119 | erot = 12.724843938206 | epot = -128.981326874503 | etot = -97.9532804244849 +509000 ekin = 18.6502737002307 | erot = 14.0272268632987 | epot = -128.895304531304 | etot = -96.2178039677745 +510000 ekin = 18.0277632428527 | erot = 13.4299302877474 | epot = -128.922916440059 | etot = -97.4652229094587 +511000 ekin = 17.5260110563993 | erot = 13.8282341255303 | epot = -128.903349958923 | etot = -97.5491047769936 +512000 ekin = 17.5517145472481 | erot = 13.3745126006227 | epot = -128.752491335774 | etot = -97.8262641879036 +513000 ekin = 17.1517712141475 | erot = 14.4018924631723 | epot = -128.640382924002 | etot = -97.0867192466822 +514000 ekin = 17.1581698605642 | erot = 15.1222296324458 | epot = -128.708034248345 | etot = -96.4276347553345 +515000 ekin = 15.8051374112764 | erot = 16.1563790359802 | epot = -128.850754192543 | etot = -96.8892377452867 +516000 ekin = 16.5271623960638 | erot = 18.5505467406792 | epot = -128.839438973065 | etot = -93.7617298363215 +517000 ekin = 16.4868139127013 | erot = 17.8014401654955 | epot = -128.74253830514 | etot = -94.4542842269433 +518000 ekin = 16.1006166424232 | erot = 17.5543821079202 | epot = -128.636126775695 | etot = -94.9811280253518 +519000 ekin = 15.1704632807069 | erot = 15.8604600527579 | epot = -128.481628515987 | etot = -97.4507051825225 +520000 ekin = 14.6622666235346 | erot = 15.5338712986971 | epot = -128.255685868565 | etot = -98.0595479463329 +521000 ekin = 14.3504805791432 | erot = 15.6899297514092 | epot = -128.075540396984 | etot = -98.0351300664311 +522000 ekin = 15.0477672454033 | erot = 15.2642093540337 | epot = -127.956172830119 | etot = -97.6441962306822 +523000 ekin = 14.767767681747 | erot = 13.5814717851208 | epot = -127.539779507626 | etot = -99.1905400407585 +524000 ekin = 14.6069196455603 | erot = 14.0177887916875 | epot = -126.88932478628 | etot = -98.2646163490319 +525000 ekin = 14.081308023724 | erot = 15.3056367474803 | epot = -127.428384894989 | etot = -98.0414401237848 +526000 ekin = 14.3879654378154 | erot = 15.628104596299 | epot = -128.290587621559 | etot = -98.2745175874442 +527000 ekin = 15.0091258995447 | erot = 14.9442651630367 | epot = -128.322770264793 | etot = -98.3693792022119 +528000 ekin = 15.1924000588665 | erot = 15.1405044413986 | epot = -128.275488437959 | etot = -97.9425839376937 +529000 ekin = 14.7608909739065 | erot = 15.3127643348495 | epot = -128.247700144926 | etot = -98.1740448361703 +530000 ekin = 15.3870586818276 | erot = 17.9585974777292 | epot = -128.291764568292 | etot = -94.9461084087352 +531000 ekin = 15.8046429679375 | erot = 16.7231918317401 | epot = -128.52991188429 | etot = -96.0020770846121 +532000 ekin = 15.918762785565 | erot = 16.3467928267805 | epot = -129.051901123749 | etot = -96.7863455114031 +533000 ekin = 16.2642911492058 | erot = 16.5689918544283 | epot = -129.745297141318 | etot = -96.9120141376836 +534000 ekin = 15.7517561484693 | erot = 18.8923343381611 | epot = -130.719587510081 | etot = -96.0754970234509 +535000 ekin = 15.8908651165416 | erot = 19.6077755379398 | epot = -131.691278516183 | etot = -96.1926378617015 +536000 ekin = 15.657422720842 | erot = 19.6944676458463 | epot = -132.625422408951 | etot = -97.2735320422625 +537000 ekin = 16.0881374426079 | erot = 20.4410414617136 | epot = -133.669156764979 | etot = -97.1399778606577 +538000 ekin = 15.9042666213089 | erot = 21.6016620321202 | epot = -134.68322491116 | etot = -97.1772962577309 +539000 ekin = 15.9378287613458 | erot = 21.4872325025689 | epot = -135.446877093373 | etot = -98.0218158294586 +540000 ekin = 15.6112840095225 | erot = 21.4497699911127 | epot = -135.957890823285 | etot = -98.8968368226501 +541000 ekin = 15.9288741786483 | erot = 19.8309966465166 | epot = -136.120934942516 | etot = -100.361064117351 +542000 ekin = 16.1419860736591 | erot = 17.9479523532218 | epot = -135.988037745877 | etot = -101.898099318996 +543000 ekin = 15.1824354162597 | erot = 16.8517890600258 | epot = -135.718162913889 | etot = -103.683938437604 +544000 ekin = 15.1827135168603 | erot = 15.0048696624577 | epot = -135.530755245336 | etot = -105.343172066018 +545000 ekin = 15.2741156854232 | erot = 15.8309704071885 | epot = -135.335682223801 | etot = -104.230596131189 +546000 ekin = 15.3924194729537 | erot = 14.2326619353906 | epot = -135.146089024587 | etot = -105.521007616243 +547000 ekin = 15.5751107564637 | erot = 13.9850378083498 | epot = -134.926334665874 | etot = -105.366186101061 +548000 ekin = 15.6139233872879 | erot = 15.2105492461662 | epot = -134.785867443372 | etot = -103.961394809917 +549000 ekin = 15.9319687156595 | erot = 15.5397222622966 | epot = -134.796303225495 | etot = -103.324612247539 +550000 ekin = 16.234796236126 | erot = 15.7998070510281 | epot = -134.850172284878 | etot = -102.815568997724 +551000 ekin = 16.3550656020587 | erot = 16.6976335106374 | epot = -134.834096493945 | etot = -101.781397381248 +552000 ekin = 16.7982250295082 | erot = 16.4108095890454 | epot = -134.741291181816 | etot = -101.532256563263 +553000 ekin = 16.6471135162259 | erot = 15.2737640610373 | epot = -134.450617410391 | etot = -102.529739833128 +554000 ekin = 16.3112091588779 | erot = 15.8022473729795 | epot = -134.007855613491 | etot = -101.894399081633 +555000 ekin = 15.7348233908133 | erot = 15.5059388504751 | epot = -133.433578685387 | etot = -102.192816444099 +556000 ekin = 15.4281960559873 | erot = 16.9241016935445 | epot = -133.073663452995 | etot = -100.721365703463 +557000 ekin = 14.7744254644961 | erot = 16.8791586531569 | epot = -133.076161177793 | etot = -101.42257706014 +558000 ekin = 14.3343095894577 | erot = 17.4876123230497 | epot = -132.797942898459 | etot = -100.976020985951 +559000 ekin = 14.4150967544258 | erot = 17.0562125021645 | epot = -132.359702332896 | etot = -100.888393076306 +560000 ekin = 14.2886839234454 | erot = 15.3656565141194 | epot = -131.965932895964 | etot = -102.311592458399 +561000 ekin = 14.4055433812606 | erot = 14.49600350596 | epot = -131.509933125069 | etot = -102.608386237849 +562000 ekin = 13.8753316850914 | erot = 16.0129944792554 | epot = -131.36607800742 | etot = -101.477751843073 +563000 ekin = 14.3166497861359 | erot = 15.6497012412811 | epot = -131.389436334525 | etot = -101.423085307108 +564000 ekin = 14.9444351561269 | erot = 14.8671616481941 | epot = -131.509916958159 | etot = -101.698320153838 +565000 ekin = 14.9840128733637 | erot = 14.7409927208675 | epot = -131.690758822109 | etot = -101.965753227878 +566000 ekin = 14.6433599870639 | erot = 13.7649316156739 | epot = -131.839622590928 | etot = -103.43133098819 +567000 ekin = 14.8198853756067 | erot = 12.1213853551919 | epot = -132.041023188438 | etot = -105.099752457639 +568000 ekin = 14.5868002517378 | erot = 12.9304551056786 | epot = -132.179975682384 | etot = -104.662720324968 +569000 ekin = 14.4021331261604 | erot = 12.4240110720475 | epot = -132.286232960564 | etot = -105.460088762356 +570000 ekin = 13.7778229675881 | erot = 11.6082627883511 | epot = -132.33298375932 | etot = -106.94689800338 +571000 ekin = 13.9648715298097 | erot = 11.3524654271521 | epot = -132.363295531801 | etot = -107.045958574839 +572000 ekin = 13.8107293610983 | erot = 13.8613894066824 | epot = -132.331162117028 | etot = -104.659043349247 +573000 ekin = 13.9371184623306 | erot = 12.2414755746739 | epot = -132.193123149789 | etot = -106.014529112784 +574000 ekin = 13.4323120702288 | erot = 12.830383211662 | epot = -132.070898945157 | etot = -105.808203663267 +575000 ekin = 14.2619757827425 | erot = 12.4019752034107 | epot = -131.904315635128 | etot = -105.240364648975 +576000 ekin = 14.3013943500202 | erot = 13.1130761591535 | epot = -131.651722356672 | etot = -104.237251847498 +577000 ekin = 13.8761533925322 | erot = 11.5775193912968 | epot = -131.354888112826 | etot = -105.901215328997 +578000 ekin = 12.9607997314117 | erot = 11.474611691305 | epot = -130.997933169007 | etot = -106.56252174629 +579000 ekin = 12.6094040635563 | erot = 11.503345002677 | epot = -130.579175616204 | etot = -106.466426549971 +580000 ekin = 11.8222758511646 | erot = 11.3314724877752 | epot = -130.044918816031 | etot = -106.891170477091 +581000 ekin = 11.5623099891038 | erot = 11.5204236717994 | epot = -129.459203984987 | etot = -106.376470324083 +582000 ekin = 11.0908793705015 | erot = 10.6909997165271 | epot = -128.99217590891 | etot = -107.210296821882 +583000 ekin = 10.0357308165672 | erot = 10.9504193493993 | epot = -128.761952459723 | etot = -107.775802293756 +584000 ekin = 9.96979580895644 | erot = 9.87641882825156 | epot = -128.739676965292 | etot = -108.893462328084 +585000 ekin = 10.3714607356325 | erot = 10.9356679379603 | epot = -128.965365875863 | etot = -107.65823720227 +586000 ekin = 10.4116016162334 | erot = 10.2113529207472 | epot = -129.368180678409 | etot = -108.745226141428 +587000 ekin = 10.237089300975 | erot = 11.7541762306805 | epot = -129.776818849233 | etot = -107.785553317577 +588000 ekin = 11.1220742099154 | erot = 11.0556200106363 | epot = -130.220508468425 | etot = -108.042814247874 +589000 ekin = 11.0340592312317 | erot = 11.7512538500335 | epot = -130.620979376897 | etot = -107.835666295632 +590000 ekin = 10.9311472445812 | erot = 10.8194747946168 | epot = -130.907016299035 | etot = -109.156394259837 +591000 ekin = 10.8163024481065 | erot = 11.9185941116031 | epot = -130.678625125208 | etot = -107.943728565498 +592000 ekin = 10.2172937646583 | erot = 12.6790802107598 | epot = -130.919975024198 | etot = -108.023601048779 +593000 ekin = 10.2938420054994 | erot = 12.9983490935077 | epot = -131.559728955501 | etot = -108.267537856494 +594000 ekin = 10.461577369823 | erot = 11.856264304853 | epot = -131.741951596953 | etot = -109.424109922277 +595000 ekin = 11.056901905874 | erot = 13.1301785758932 | epot = -131.890307818448 | etot = -107.703227336681 +596000 ekin = 11.0132919720099 | erot = 13.9466596433744 | epot = -132.089150727953 | etot = -107.129199112568 +597000 ekin = 10.8378272336451 | erot = 14.3090562620938 | epot = -132.10967433948 | etot = -106.962790843741 +598000 ekin = 11.1396964341323 | erot = 15.2201613294321 | epot = -132.110967353142 | etot = -105.751109589577 +599000 ekin = 11.4366693174268 | erot = 15.9290474447925 | epot = -132.179576664893 | etot = -104.813859902674 +600000 ekin = 11.853069506235 | erot = 16.6980554217788 | epot = -132.413213746698 | etot = -103.862088818684 +601000 ekin = 11.3731393014526 | erot = 16.8988693116771 | epot = -132.603665782831 | etot = -104.331657169701 +602000 ekin = 11.6288846916753 | erot = 17.3084169077548 | epot = -132.790978516308 | etot = -103.853676916878 +603000 ekin = 11.7283808351674 | erot = 15.8876229233384 | epot = -132.845370173479 | etot = -105.229366414973 +604000 ekin = 11.44401932352 | erot = 16.4551108016216 | epot = -132.758081124222 | etot = -104.858950999081 +605000 ekin = 11.7633043618998 | erot = 15.1811098330878 | epot = -132.421221692429 | etot = -105.476807497441 +606000 ekin = 12.1214438326343 | erot = 13.102235854812 | epot = -131.857167552501 | etot = -106.633487865055 +607000 ekin = 12.2353560435281 | erot = 12.9094585695507 | epot = -131.029223534431 | etot = -105.884408921352 +608000 ekin = 13.0019096138754 | erot = 12.6971647076221 | epot = -130.064319041703 | etot = -104.365244720205 +609000 ekin = 12.8925710430578 | erot = 12.2805351934011 | epot = -129.204447610614 | etot = -104.031341374155 +610000 ekin = 13.0900707944407 | erot = 12.0421993054041 | epot = -128.472375430258 | etot = -103.340105330413 +611000 ekin = 13.1247948731074 | erot = 13.1256764839786 | epot = -127.822619969903 | etot = -101.572148612818 +612000 ekin = 13.3183191664132 | erot = 12.96389541794 | epot = -127.296224301128 | etot = -101.014009716775 +613000 ekin = 13.9769629953256 | erot = 11.2865295624435 | epot = -127.055718105206 | etot = -101.792225547436 +614000 ekin = 14.3890395543953 | erot = 9.9248812934263 | epot = -127.074730201449 | etot = -102.760809353627 +615000 ekin = 14.6567050561459 | erot = 9.95992749791948 | epot = -127.478583088677 | etot = -102.861950534611 +616000 ekin = 15.2016814148893 | erot = 9.73164395406493 | epot = -128.043934938619 | etot = -103.110609569665 +617000 ekin = 16.0807025297027 | erot = 9.98598225137266 | epot = -128.723798364128 | etot = -102.657113583052 +618000 ekin = 17.1570301245589 | erot = 10.7358136674337 | epot = -129.417791581699 | etot = -101.524947789706 +619000 ekin = 18.2645203968826 | erot = 9.8387819670336 | epot = -130.058651014826 | etot = -101.95534865091 +620000 ekin = 18.2329353345973 | erot = 10.6434570665445 | epot = -130.794480704669 | etot = -101.918088303528 +621000 ekin = 19.0631853488392 | erot = 11.0524598837306 | epot = -131.52467427776 | etot = -101.40902904519 +622000 ekin = 19.0814697452848 | erot = 9.78841080836808 | epot = -131.948328552335 | etot = -103.078447998682 +623000 ekin = 19.6689115793648 | erot = 10.1108317760386 | epot = -132.182115057445 | etot = -102.402371702042 +624000 ekin = 20.1424435622364 | erot = 9.65005263120131 | epot = -132.29920261852 | etot = -102.506706425083 +625000 ekin = 20.1789761692576 | erot = 9.23340661934284 | epot = -132.290886616266 | etot = -102.878503827665 +626000 ekin = 19.8331329644991 | erot = 9.3446297079685 | epot = -132.226747350546 | etot = -103.048984678079 +627000 ekin = 19.7699917865906 | erot = 10.2063458557855 | epot = -132.017759980705 | etot = -102.041422338329 +628000 ekin = 18.882283265158 | erot = 11.0882601804713 | epot = -131.239811992474 | etot = -101.269268546845 +629000 ekin = 17.8242062169103 | erot = 11.1109911962111 | epot = -130.767645094112 | etot = -101.832447680991 +630000 ekin = 17.3117221567737 | erot = 12.3442278894691 | epot = -130.769105668562 | etot = -101.113155622319 +631000 ekin = 16.6822887154981 | erot = 12.2752035787203 | epot = -130.265480905641 | etot = -101.307988611422 +632000 ekin = 15.9183023976893 | erot = 12.1344670714203 | epot = -129.709637897154 | etot = -101.656868428045 +633000 ekin = 15.8222932056193 | erot = 12.1446443747701 | epot = -129.264109348895 | etot = -101.297171768506 +634000 ekin = 15.5294990051235 | erot = 12.7487113053321 | epot = -128.880873430724 | etot = -100.602663120268 +635000 ekin = 14.9379626100724 | erot = 10.4365299701931 | epot = -128.516843327075 | etot = -103.14235074681 +636000 ekin = 14.2852533918016 | erot = 11.0630154584387 | epot = -128.345040012588 | etot = -102.996771162348 +637000 ekin = 14.4078244478272 | erot = 11.3085354080839 | epot = -128.340632215988 | etot = -102.624272360077 +638000 ekin = 14.7529412454464 | erot = 14.1213788652934 | epot = -128.390352919974 | etot = -99.5160328092347 +639000 ekin = 14.043316889061 | erot = 14.9971425784089 | epot = -128.430633485756 | etot = -99.3901740182862 +640000 ekin = 14.6298336226098 | erot = 15.9727938774897 | epot = -128.496604272929 | etot = -97.8939767728293 +641000 ekin = 15.3122061230573 | erot = 14.4774681815629 | epot = -128.621986682022 | etot = -98.8323123774021 +642000 ekin = 15.2890375006629 | erot = 14.9559327924486 | epot = -128.670108235029 | etot = -98.4251379419172 +643000 ekin = 15.5837329334813 | erot = 12.7894488254017 | epot = -128.794257348761 | etot = -100.421075589878 +644000 ekin = 15.6301920123022 | erot = 12.7652946748823 | epot = -128.920720014312 | etot = -100.525233327127 +645000 ekin = 16.3030902027485 | erot = 14.0541414816075 | epot = -129.049082733824 | etot = -98.6918510494677 +646000 ekin = 16.387120508912 | erot = 12.9699759961764 | epot = -129.005812913628 | etot = -99.6487164085396 +647000 ekin = 16.7825340632155 | erot = 12.4375474757415 | epot = -128.955788501865 | etot = -99.7357069629082 +648000 ekin = 17.0345267264513 | erot = 11.498688698786 | epot = -129.004379745517 | etot = -100.47116432028 +649000 ekin = 16.9014474492138 | erot = 10.7890889406651 | epot = -129.260191565824 | etot = -101.569655175945 +650000 ekin = 16.8382079727115 | erot = 11.8050330618057 | epot = -129.589908653889 | etot = -100.946667619371 +651000 ekin = 17.4628898229135 | erot = 12.660223006772 | epot = -130.068881730979 | etot = -99.945768901294 +652000 ekin = 17.4703226613751 | erot = 13.5606875051042 | epot = -130.491175025567 | etot = -99.4601648590877 +653000 ekin = 18.1727773843547 | erot = 12.9136750169098 | epot = -130.851123572071 | etot = -99.764671170807 +654000 ekin = 17.6403472545997 | erot = 13.2086323043293 | epot = -131.161919457442 | etot = -100.312939898513 +655000 ekin = 18.0364471374451 | erot = 12.730673315801 | epot = -131.279484009004 | etot = -100.512363555758 +656000 ekin = 17.5019828887948 | erot = 13.0457124380727 | epot = -131.215680922562 | etot = -100.667985595694 +657000 ekin = 16.4993263604709 | erot = 13.8475092591096 | epot = -131.083864393325 | etot = -100.737028773744 +658000 ekin = 16.2103148943266 | erot = 14.4272792701112 | epot = -130.758953393232 | etot = -100.121359228794 +659000 ekin = 15.3155231334765 | erot = 15.300672911428 | epot = -130.299493596426 | etot = -99.6832975515214 +660000 ekin = 14.7775646296185 | erot = 14.318768789963 | epot = -129.835015391247 | etot = -100.738681971665 +661000 ekin = 14.6211939768974 | erot = 14.3018056728567 | epot = -129.467486689383 | etot = -100.544487039629 +662000 ekin = 13.8033290738663 | erot = 14.0167939749792 | epot = -129.088469148259 | etot = -101.268346099414 +663000 ekin = 13.3517604154004 | erot = 12.9953072838245 | epot = -129.00407734233 | etot = -102.657009643105 +664000 ekin = 13.164869401324 | erot = 12.3003668005885 | epot = -129.280833610532 | etot = -103.81559740862 +665000 ekin = 12.7516240761356 | erot = 13.46957828534 | epot = -129.642610115282 | etot = -103.421407753806 +666000 ekin = 12.428601414422 | erot = 15.1092276692713 | epot = -130.152421315356 | etot = -102.614592231662 +667000 ekin = 12.3652219511648 | erot = 15.4128826625787 | epot = -130.799059207917 | etot = -103.020954594173 +668000 ekin = 12.8158537102181 | erot = 14.5582755806601 | epot = -131.364605360156 | etot = -103.990476069278 +669000 ekin = 12.8102296122185 | erot = 14.5120954654184 | epot = -131.945100023905 | etot = -104.622774946268 +670000 ekin = 13.3502521648354 | erot = 15.4295134171481 | epot = -132.394803265261 | etot = -103.615037683278 +671000 ekin = 13.8108076753136 | erot = 16.0688444279687 | epot = -132.838606751597 | etot = -102.958954648315 +672000 ekin = 14.5838232105893 | erot = 15.3125733086222 | epot = -133.30925125661 | etot = -103.412854737399 +673000 ekin = 15.1742132287406 | erot = 16.4381989218504 | epot = -133.906648069242 | etot = -102.294235918651 +674000 ekin = 16.1859219219369 | erot = 15.8377995716349 | epot = -134.49689701807 | etot = -102.473175524498 +675000 ekin = 17.3446680932935 | erot = 13.3475717655493 | epot = -134.852992481676 | etot = -104.160752622833 +676000 ekin = 17.4346563797699 | erot = 12.0386615114386 | epot = -134.994900006578 | etot = -105.521582115369 +677000 ekin = 17.7972067821998 | erot = 11.5890865288702 | epot = -134.955733437646 | etot = -105.569440126576 +678000 ekin = 18.4780404610739 | erot = 10.6707684108267 | epot = -134.706550145781 | etot = -105.55774127388 +679000 ekin = 19.4115608214934 | erot = 11.2357386443761 | epot = -134.337308860919 | etot = -103.69000939505 +680000 ekin = 19.2638935241275 | erot = 10.1305651627585 | epot = -133.928210028253 | etot = -104.533751341367 +681000 ekin = 19.6700539624928 | erot = 10.3454431083984 | epot = -133.521042310882 | etot = -103.505545239991 +682000 ekin = 19.3359998209106 | erot = 9.52465902330683 | epot = -132.975182489739 | etot = -104.114523645522 +683000 ekin = 19.4041793989297 | erot = 10.2693839085273 | epot = -132.357095197692 | etot = -102.683531890235 +684000 ekin = 19.026166211252 | erot = 9.93456762161751 | epot = -131.560535171842 | etot = -102.599801338972 +685000 ekin = 18.6259956808663 | erot = 9.04733455903983 | epot = -130.661849534635 | etot = -102.988519294729 +686000 ekin = 18.3252193809328 | erot = 8.74164773568646 | epot = -129.722434721725 | etot = -102.655567605106 +687000 ekin = 18.2985913889226 | erot = 6.9010094761216 | epot = -128.761264951561 | etot = -103.561664086517 +688000 ekin = 17.1315904753568 | erot = 8.37223490765269 | epot = -127.790766521658 | etot = -102.286941138649 +689000 ekin = 16.0662619762064 | erot = 8.69935614114344 | epot = -126.797769670867 | etot = -102.032151553517 +690000 ekin = 15.5579892808636 | erot = 8.12582832183317 | epot = -125.826625319233 | etot = -102.142807716536 +691000 ekin = 15.1272914825974 | erot = 9.02318757728052 | epot = -125.001806902334 | etot = -100.851327842456 +692000 ekin = 14.6723236215967 | erot = 10.703400172422 | epot = -124.169319486656 | etot = -98.7935956926376 +693000 ekin = 13.8886966370099 | erot = 11.671116130368 | epot = -123.541189168181 | etot = -97.9813764008029 +694000 ekin = 13.1382011026418 | erot = 13.5283479389415 | epot = -123.194036250492 | etot = -96.5274872089086 +695000 ekin = 12.0964926850945 | erot = 13.1995540694749 | epot = -122.915258292391 | etot = -97.6192115378217 +696000 ekin = 11.3281129967711 | erot = 14.9673424290163 | epot = -122.804736868637 | etot = -96.5092814428495 +697000 ekin = 11.0523142434049 | erot = 15.1316462810217 | epot = -122.885904665358 | etot = -96.7019441409312 +698000 ekin = 10.4013795972853 | erot = 16.2296085385526 | epot = -122.998327173131 | etot = -96.3673390372936 +699000 ekin = 10.4403816572152 | erot = 17.0183625907827 | epot = -123.009031610283 | etot = -95.550287362285 +700000 ekin = 9.79780839313734 | erot = 13.9825013046653 | epot = -123.10177535537 | etot = -99.3214656575673 +701000 ekin = 10.0228331203457 | erot = 14.5402014480765 | epot = -123.331702326704 | etot = -98.7686677582819 +702000 ekin = 10.1583370722205 | erot = 14.0156743582463 | epot = -123.641637799928 | etot = -99.467626369461 +703000 ekin = 10.7504295035149 | erot = 13.7545908103613 | epot = -124.16407794377 | etot = -99.6590576298937 +704000 ekin = 11.0555457093456 | erot = 13.5050758987755 | epot = -124.646963748962 | etot = -100.086342140841 +705000 ekin = 11.2294460878403 | erot = 13.0729572110628 | epot = -125.183340489607 | etot = -100.880937190704 +706000 ekin = 11.1960604441277 | erot = 13.6558393018561 | epot = -125.346823029996 | etot = -100.494923284012 +707000 ekin = 11.5224708970186 | erot = 14.2142328387688 | epot = -125.594023659238 | etot = -99.8573199234503 +708000 ekin = 12.4522885138737 | erot = 14.0068393183376 | epot = -126.522280655039 | etot = -100.063152822827 +709000 ekin = 13.1367332092944 | erot = 15.5082067332368 | epot = -127.446760898718 | etot = -98.8018209561866 +710000 ekin = 12.8636357026688 | erot = 16.6255199392494 | epot = -127.91771154272 | etot = -98.4285559008017 +711000 ekin = 12.7984924165004 | erot = 15.2391346521185 | epot = -128.148144543905 | etot = -100.110517475286 +712000 ekin = 13.2202326011118 | erot = 13.6182521364317 | epot = -128.236609333929 | etot = -101.398124596385 +713000 ekin = 13.3090397213361 | erot = 13.981639493869 | epot = -128.200674077415 | etot = -100.90999486221 +714000 ekin = 13.8985073914253 | erot = 13.0863826773607 | epot = -128.10019620519 | etot = -101.115306136404 +715000 ekin = 13.885996905945 | erot = 12.9948094828465 | epot = -127.930101523036 | etot = -101.049295134245 +716000 ekin = 14.106857389279 | erot = 14.0369623093788 | epot = -127.800480905385 | etot = -99.656661206727 +717000 ekin = 14.4540296672478 | erot = 13.4757152487838 | epot = -127.824643226067 | etot = -99.8948983100352 +718000 ekin = 14.1953181204468 | erot = 15.6667330495239 | epot = -128.022904943184 | etot = -98.160853773213 +719000 ekin = 14.4864245735426 | erot = 15.7386323499058 | epot = -128.178727752281 | etot = -97.9536708288325 +720000 ekin = 13.9269939971496 | erot = 15.226043410616 | epot = -128.430679285323 | etot = -99.2776418775573 +721000 ekin = 13.6327433698081 | erot = 15.7080046828304 | epot = -128.900974847994 | etot = -99.5602267953555 +722000 ekin = 13.4788212014213 | erot = 16.9760910626494 | epot = -129.353908351043 | etot = -98.8989960869721 +723000 ekin = 13.3028761637196 | erot = 18.2775912497898 | epot = -129.700083283666 | etot = -98.1196158701566 +724000 ekin = 12.6691752727764 | erot = 16.5973718983537 | epot = -129.830238522371 | etot = -100.563691351241 +725000 ekin = 12.3070413253506 | erot = 15.8887922487905 | epot = -129.840396026009 | etot = -101.644562451868 +726000 ekin = 12.2707495639318 | erot = 15.0780506801526 | epot = -129.667036656087 | etot = -102.318236412003 +727000 ekin = 11.5925214307991 | erot = 15.4249879348656 | epot = -129.370935347703 | etot = -102.353425982038 +728000 ekin = 10.7216103683335 | erot = 15.4824090451025 | epot = -128.927805844505 | etot = -102.723786431069 +729000 ekin = 11.2601188060696 | erot = 14.6107591810147 | epot = -128.387799931657 | etot = -102.516921944572 +730000 ekin = 11.7350431387574 | erot = 14.3631564348304 | epot = -128.11528516637 | etot = -102.017085592782 +731000 ekin = 12.1649383518147 | erot = 12.5709808362469 | epot = -128.259955131528 | etot = -103.524035943466 +732000 ekin = 12.8330950236671 | erot = 13.1957218916743 | epot = -128.591480868645 | etot = -102.562663953304 +733000 ekin = 14.0579021361009 | erot = 12.4721190808736 | epot = -129.01668896584 | etot = -102.486667748865 +734000 ekin = 15.1110844917245 | erot = 14.1564583690187 | epot = -129.658961966441 | etot = -100.391419105698 +735000 ekin = 16.0197435513465 | erot = 15.7506353743269 | epot = -130.095893938393 | etot = -98.3255150127193 +736000 ekin = 16.6945847921112 | erot = 14.0449347923322 | epot = -130.436816706858 | etot = -99.6972971224144 +737000 ekin = 17.3343138190244 | erot = 14.3742554067661 | epot = -130.740810773402 | etot = -99.0322415476119 +738000 ekin = 18.8981484545265 | erot = 12.9357766278087 | epot = -131.007399503818 | etot = -99.1734744214827 +739000 ekin = 19.2988391210311 | erot = 12.1612391227699 | epot = -131.273954699358 | etot = -99.8138764555575 +740000 ekin = 20.2335502456846 | erot = 13.8707762253188 | epot = -131.518858021729 | etot = -97.4145315507254 +741000 ekin = 20.5999936430606 | erot = 13.56045545266 | epot = -131.597958334198 | etot = -97.437509238477 +742000 ekin = 20.2070060967488 | erot = 13.4720713375906 | epot = -131.574160466543 | etot = -97.8950830322039 +743000 ekin = 19.3231984278316 | erot = 13.0245409747774 | epot = -131.570025323295 | etot = -99.2222859206864 +744000 ekin = 19.0692503390929 | erot = 13.3141559483165 | epot = -131.341759093758 | etot = -98.9583528063482 +745000 ekin = 18.7189292498279 | erot = 12.7860415040493 | epot = -130.958428498735 | etot = -99.4534577448577 +746000 ekin = 18.6864477092219 | erot = 13.3388758164248 | epot = -130.47236608065 | etot = -98.4470425550029 +747000 ekin = 18.3173313250173 | erot = 13.5192048925161 | epot = -129.93934086301 | etot = -98.102804645477 +748000 ekin = 17.2338254873791 | erot = 14.3282887100115 | epot = -129.639135690737 | etot = -98.0770214933465 +749000 ekin = 17.217794260759 | erot = 12.2095279173813 | epot = -129.677956076542 | etot = -100.250633898402 +750000 ekin = 17.322354821532 | erot = 12.9101450561862 | epot = -130.009913913551 | etot = -99.7774140358331 +751000 ekin = 17.3874781254986 | erot = 13.6449565123365 | epot = -130.565759755778 | etot = -99.5333251179431 +752000 ekin = 17.7210871961908 | erot = 13.2189598604734 | epot = -131.250107148602 | etot = -100.310060091938 +753000 ekin = 18.6045637166674 | erot = 12.3786799107882 | epot = -132.230628292626 | etot = -101.24738466517 +754000 ekin = 18.5359048037749 | erot = 13.4243859321944 | epot = -133.339419375854 | etot = -101.379128639884 +755000 ekin = 18.9630806091571 | erot = 12.5884391627457 | epot = -134.353323108397 | etot = -102.801803336494 +756000 ekin = 19.1389525652221 | erot = 13.6257967260262 | epot = -135.183874892501 | etot = -102.419125601253 +757000 ekin = 19.2074021502121 | erot = 14.6033526373093 | epot = -135.874252378344 | etot = -102.063497590823 +758000 ekin = 19.1121796439063 | erot = 14.9565159725825 | epot = -136.206305523299 | etot = -102.13760990681 +759000 ekin = 19.1423318788173 | erot = 18.5890624901826 | epot = -136.048218209446 | etot = -98.3168238404462 +760000 ekin = 19.5311507779804 | erot = 16.9319255613276 | epot = -135.196917226891 | etot = -98.7338408875827 +761000 ekin = 18.6147988920608 | erot = 15.6150997729969 | epot = -133.761721489726 | etot = -99.5318228246688 +762000 ekin = 17.8898312713857 | erot = 14.3919784323134 | epot = -132.063295505182 | etot = -99.7814858014828 +763000 ekin = 16.6014084140999 | erot = 13.8632351276383 | epot = -130.323724537176 | etot = -99.8590809954376 +764000 ekin = 15.6584053040862 | erot = 12.9328227142933 | epot = -128.610819336276 | etot = -100.019591317897 +765000 ekin = 14.9788909650146 | erot = 12.5622335735393 | epot = -127.241908830151 | etot = -99.7007842915971 +766000 ekin = 14.5477167314164 | erot = 13.7746272613197 | epot = -126.118360786895 | etot = -97.7960167941586 +767000 ekin = 13.785151386018 | erot = 13.0054724982038 | epot = -124.957942870215 | etot = -98.1673189859932 +768000 ekin = 12.7299307163282 | erot = 14.3330120672192 | epot = -124.073635373819 | etot = -97.0106925902719 +769000 ekin = 12.5663714093458 | erot = 15.7541397725442 | epot = -124.280056400595 | etot = -95.9595452187048 +770000 ekin = 12.6586268245375 | erot = 15.8205064764627 | epot = -124.797338115948 | etot = -96.3182048149479 +771000 ekin = 12.7420905608413 | erot = 15.5161183558408 | epot = -125.41812612012 | etot = -97.1599172034378 +772000 ekin = 13.3752757505982 | erot = 16.3556575181108 | epot = -126.376667550792 | etot = -96.6457342820827 +773000 ekin = 13.9072386557489 | erot = 15.8251712655802 | epot = -127.434400026241 | etot = -97.7019901049119 +774000 ekin = 14.8039326477388 | erot = 16.8286892916392 | epot = -128.483851139656 | etot = -96.8512292002783 +775000 ekin = 15.178405990197 | erot = 17.1855437769234 | epot = -129.533536322552 | etot = -97.1695865554315 +776000 ekin = 16.0355953059781 | erot = 16.2149945035646 | epot = -130.461588087407 | etot = -98.2109982778643 +777000 ekin = 16.5740725735003 | erot = 16.2769620755091 | epot = -131.129471274419 | etot = -98.2784366254093 +778000 ekin = 16.5914878474125 | erot = 16.8822871437972 | epot = -131.582835524617 | etot = -98.1090605334069 +779000 ekin = 16.9585306199765 | erot = 18.1118600069992 | epot = -131.783488421451 | etot = -96.7130977944757 +780000 ekin = 17.1625761703625 | erot = 19.3597953749589 | epot = -131.441337383659 | etot = -94.9189658383374 +781000 ekin = 16.607008799517 | erot = 19.1734052522574 | epot = -130.498972879629 | etot = -94.7185588278549 +782000 ekin = 16.0188029390379 | erot = 18.8814179977964 | epot = -128.92093625018 | etot = -94.0207153133457 +783000 ekin = 16.6590593762785 | erot = 17.6330426248957 | epot = -126.777693594422 | etot = -92.4855915932477 +784000 ekin = 17.1256221009035 | erot = 15.9712513941176 | epot = -125.249818046922 | etot = -92.1529445519011 +785000 ekin = 16.7644697237449 | erot = 14.683021546627 | epot = -124.503071625115 | etot = -93.0555803547427 +786000 ekin = 15.9272514347156 | erot = 13.6983194283386 | epot = -123.974122665387 | etot = -94.3485518023324 +787000 ekin = 15.2518811278669 | erot = 14.4286972189706 | epot = -123.380053055365 | etot = -93.6994747085278 +788000 ekin = 14.7800201067714 | erot = 14.8966905407477 | epot = -123.042883666771 | etot = -93.3661730192519 +789000 ekin = 13.9587924065153 | erot = 15.2858717369538 | epot = -123.076065921558 | etot = -93.8314017780887 +790000 ekin = 13.4997511848366 | erot = 14.9015971901407 | epot = -123.274424885105 | etot = -94.8730765101274 +791000 ekin = 13.1836021896654 | erot = 13.7340704634319 | epot = -123.613115013462 | etot = -96.6954423603651 +792000 ekin = 12.5551146629631 | erot = 14.2671534546052 | epot = -124.072772255755 | etot = -97.2505041381865 +793000 ekin = 12.4465743500408 | erot = 13.941846232668 | epot = -124.610645974427 | etot = -98.222225391718 +794000 ekin = 12.3516116802548 | erot = 13.0393126935391 | epot = -125.229879982672 | etot = -99.8389556088777 +795000 ekin = 12.1834181847055 | erot = 11.5146899143675 | epot = -125.915233228096 | etot = -102.217125129023 +796000 ekin = 12.2469931551647 | erot = 12.1050169300559 | epot = -126.709012662144 | etot = -102.357002576923 +797000 ekin = 12.0691786690398 | erot = 12.2260306613053 | epot = -127.472934929817 | etot = -103.177725599472 +798000 ekin = 12.546533710265 | erot = 11.4457889364443 | epot = -128.179008612303 | etot = -104.186685965594 +799000 ekin = 12.8791491099679 | erot = 10.060246353311 | epot = -128.639424952832 | etot = -105.700029489553 +800000 ekin = 13.2109066844622 | erot = 10.7000400173374 | epot = -128.819221531374 | etot = -104.908274829574 +801000 ekin = 13.2793064836633 | erot = 10.3859354697956 | epot = -129.046956014284 | etot = -105.381714060825 +802000 ekin = 14.5291962548604 | erot = 11.0806161640772 | epot = -129.189781403971 | etot = -103.579968985034 +803000 ekin = 14.9582823531098 | erot = 9.46888824567808 | epot = -129.484049661632 | etot = -105.056879062844 +804000 ekin = 15.1985526581724 | erot = 10.6605068656839 | epot = -130.062154301077 | etot = -104.203094777221 +805000 ekin = 16.7115156945225 | erot = 13.346383471139 | epot = -131.001035992376 | etot = -100.943136826715 +806000 ekin = 17.935509195607 | erot = 15.3128910018764 | epot = -132.157347563542 | etot = -98.9089473660586 +807000 ekin = 18.3821058880095 | erot = 16.14694932317 | epot = -133.465954330989 | etot = -98.9368991198099 +808000 ekin = 18.4586740171017 | erot = 17.4186582435822 | epot = -134.756056842451 | etot = -98.8787245817669 +809000 ekin = 18.7143084542808 | erot = 16.4886282039559 | epot = -135.894878253586 | etot = -100.691941595349 +810000 ekin = 19.0717768833682 | erot = 18.2428020006286 | epot = -136.687610350024 | etot = -99.3730314660267 +811000 ekin = 19.3496015982741 | erot = 16.4166081200059 | epot = -137.087270702521 | etot = -101.321060984241 +812000 ekin = 18.8132921241844 | erot = 15.9355446496578 | epot = -137.109850002122 | etot = -102.361013228279 +813000 ekin = 17.5780403458912 | erot = 16.589165974413 | epot = -136.832999774061 | etot = -102.665793453757 +814000 ekin = 16.9449349535852 | erot = 17.5355957376612 | epot = -136.448934903829 | etot = -101.968404212583 +815000 ekin = 16.4703461010998 | erot = 19.1081842556833 | epot = -136.023652788487 | etot = -100.445122431704 +816000 ekin = 15.4664613390496 | erot = 17.6089822900762 | epot = -135.500704387562 | etot = -102.425260758436 +817000 ekin = 14.8681799821529 | erot = 15.3789825951142 | epot = -135.067114620736 | etot = -104.819952043469 +818000 ekin = 14.05269006138 | erot = 15.7402575489113 | epot = -134.625228894631 | etot = -104.83228128434 +819000 ekin = 13.183800831223 | erot = 13.2388271719912 | epot = -134.209702435244 | etot = -107.78707443203 +820000 ekin = 12.7761038226944 | erot = 13.3080976281738 | epot = -133.968394808085 | etot = -107.884193357216 +821000 ekin = 12.0253186296979 | erot = 13.6405698743307 | epot = -133.760065335415 | etot = -108.094176831387 +822000 ekin = 11.6630918105698 | erot = 12.6998301503219 | epot = -133.53195707022 | etot = -109.169035109328 +823000 ekin = 11.1167413317975 | erot = 14.6011325366125 | epot = -133.461022910971 | etot = -107.743149042562 +824000 ekin = 10.4746391502229 | erot = 12.4758719121113 | epot = -133.511978718426 | etot = -110.561467656092 +825000 ekin = 10.2356976729896 | erot = 12.2904218215826 | epot = -133.700356379562 | etot = -111.17423688499 +826000 ekin = 9.83096239396682 | erot = 11.3745267667888 | epot = -134.123382625473 | etot = -112.917893464718 +827000 ekin = 9.64229733033127 | erot = 12.6419283491478 | epot = -134.603992066152 | etot = -112.319766386673 +828000 ekin = 8.97025933237731 | erot = 11.6048742407818 | epot = -135.011510030303 | etot = -114.436376457144 +829000 ekin = 9.10808626487462 | erot = 13.3671751049059 | epot = -135.176544462071 | etot = -112.701283092291 +830000 ekin = 9.38415183018099 | erot = 13.9027284879972 | epot = -135.380837696259 | etot = -112.093957378081 +831000 ekin = 9.89782748978174 | erot = 14.6473467563042 | epot = -135.550784581084 | etot = -111.005610334998 +832000 ekin = 9.61617429521492 | erot = 14.1142221016976 | epot = -135.565476488835 | etot = -111.835080091923 +833000 ekin = 9.37805099397741 | erot = 14.5448882534449 | epot = -135.557208351876 | etot = -111.634269104454 +834000 ekin = 9.60363615354897 | erot = 13.5658256076977 | epot = -135.503370790537 | etot = -112.33390902929 +835000 ekin = 10.1994042034093 | erot = 13.4310767815474 | epot = -135.486182184481 | etot = -111.855701199524 +836000 ekin = 9.90258198197248 | erot = 14.0997630061159 | epot = -135.415036673347 | etot = -111.412691685258 +837000 ekin = 9.23061363929233 | erot = 13.1013581784861 | epot = -135.377162328567 | etot = -113.045190510789 +838000 ekin = 9.22678257596562 | erot = 11.7950777786698 | epot = -135.309708937396 | etot = -114.287848582761 +839000 ekin = 9.31364044689879 | erot = 9.19117521815819 | epot = -135.224645715934 | etot = -116.719830050877 +840000 ekin = 9.95651666063242 | erot = 10.2562033846855 | epot = -135.050789715828 | etot = -114.83806967051 +841000 ekin = 10.1329136337983 | erot = 11.1215377358375 | epot = -134.844846156174 | etot = -113.590394786538 +842000 ekin = 9.81306935601066 | erot = 11.8450714037862 | epot = -134.621170352062 | etot = -112.963029592265 +843000 ekin = 9.6014172601031 | erot = 11.5647290918967 | epot = -134.324999225728 | etot = -113.158852873729 +844000 ekin = 9.87980157515639 | erot = 12.3554353870616 | epot = -134.065834194652 | etot = -111.830597232434 +845000 ekin = 9.93780379927978 | erot = 12.0090921548411 | epot = -133.814970563149 | etot = -111.868074609028 +846000 ekin = 10.4775554235282 | erot = 12.1654574191588 | epot = -133.472543158636 | etot = -110.829530315949 +847000 ekin = 10.0026611797418 | erot = 11.6213808792176 | epot = -133.066600825389 | etot = -111.44255876643 +848000 ekin = 10.5520984068296 | erot = 11.6099997320351 | epot = -132.780981683409 | etot = -110.618883544544 +849000 ekin = 10.7448279920532 | erot = 11.4890837546211 | epot = -132.676110820266 | etot = -110.442199073591 +850000 ekin = 10.8113038660881 | erot = 10.9488089735479 | epot = -132.895254583106 | etot = -111.13514174347 +851000 ekin = 11.2511239289073 | erot = 11.8929283018388 | epot = -133.389075417486 | etot = -110.24502318674 +852000 ekin = 11.044204555781 | erot = 12.4402386301468 | epot = -134.143640073191 | etot = -110.659196887264 +853000 ekin = 11.7246156001573 | erot = 14.7235683156687 | epot = -135.052215505121 | etot = -108.604031589295 +854000 ekin = 11.8684738498269 | erot = 16.8582257926897 | epot = -136.115564410014 | etot = -107.388864767497 +855000 ekin = 12.0538531934163 | erot = 16.4968100795581 | epot = -137.007305545871 | etot = -108.456642272897 +856000 ekin = 11.8401943131307 | erot = 17.2853860946902 | epot = -137.587232095186 | etot = -108.461651687365 +857000 ekin = 11.599621890787 | erot = 16.4784196407965 | epot = -137.876240736872 | etot = -109.798199205288 +858000 ekin = 10.5710249607862 | erot = 17.774578899555 | epot = -137.72393299091 | etot = -109.378329130569 +859000 ekin = 10.4697302561029 | erot = 17.597107441915 | epot = -137.270423002965 | etot = -109.203585304947 +860000 ekin = 10.1406561107331 | erot = 15.3180480162168 | epot = -136.644343040593 | etot = -111.185638913643 +861000 ekin = 9.65715456935708 | erot = 15.5614532259773 | epot = -135.848542830414 | etot = -110.62993503508 +862000 ekin = 9.85528367938723 | erot = 15.4449729727622 | epot = -134.939823071984 | etot = -109.639566419835 +863000 ekin = 9.69076776402144 | erot = 13.8617702176826 | epot = -134.057449790282 | etot = -110.504911808578 +864000 ekin = 9.83691178944935 | erot = 14.4145092716249 | epot = -133.22233410367 | etot = -108.970913042596 +865000 ekin = 9.70884152940973 | erot = 14.4808352209294 | epot = -132.563697713287 | etot = -108.374020962948 +866000 ekin = 9.11283566820104 | erot = 14.5204631481052 | epot = -131.937901154687 | etot = -108.304602338381 +867000 ekin = 9.2135658001457 | erot = 15.2722616926324 | epot = -131.396165375322 | etot = -106.910337882544 +868000 ekin = 9.07317508153068 | erot = 15.2281990898813 | epot = -131.118523212643 | etot = -106.817149041231 +869000 ekin = 9.56719467261706 | erot = 12.8413524494189 | epot = -131.01323487078 | etot = -108.604687748744 +870000 ekin = 9.72249968111539 | erot = 13.7134538695638 | epot = -131.218120667046 | etot = -107.782167116366 +871000 ekin = 9.85996645893833 | erot = 13.6635792026521 | epot = -131.558103225477 | etot = -108.034557563886 +872000 ekin = 10.4752428180374 | erot = 11.8752328723624 | epot = -131.888428620607 | etot = -109.537952930207 +873000 ekin = 10.8938008841087 | erot = 12.8115939555363 | epot = -132.291734739806 | etot = -108.58633990016 +874000 ekin = 10.8667098405276 | erot = 12.7998561629061 | epot = -132.641951772155 | etot = -108.975385768721 +875000 ekin = 11.5409462432229 | erot = 12.4790882752089 | epot = -132.897239389184 | etot = -108.877204870753 +876000 ekin = 12.2883954932043 | erot = 10.1693017030717 | epot = -133.13826440665 | etot = -110.680567210374 +877000 ekin = 11.9868365460025 | erot = 11.1973354913962 | epot = -133.277164876379 | etot = -110.092992838981 +878000 ekin = 11.7960623014163 | erot = 11.5665973071625 | epot = -133.204556406453 | etot = -109.841896797874 +879000 ekin = 11.3794101440003 | erot = 12.3887904161458 | epot = -133.070672059809 | etot = -109.302471499663 +880000 ekin = 10.7473007273139 | erot = 12.155950661048 | epot = -132.937567335563 | etot = -110.034315947201 +881000 ekin = 11.0382243859572 | erot = 11.3700738104817 | epot = -132.69132443217 | etot = -110.283026235731 +882000 ekin = 11.0268715692644 | erot = 11.2476396846495 | epot = -132.362248590805 | etot = -110.087737336891 +883000 ekin = 11.0960831022765 | erot = 12.1675015631156 | epot = -132.006051221569 | etot = -108.742466556177 +884000 ekin = 10.4356706372254 | erot = 14.3790792419536 | epot = -131.703683205292 | etot = -106.888933326113 +885000 ekin = 10.1809074114291 | erot = 12.6512885344041 | epot = -131.510977940224 | etot = -108.678781994391 +886000 ekin = 9.88536804636765 | erot = 14.3207405049851 | epot = -131.378147411038 | etot = -107.172038859686 +887000 ekin = 9.62079843372949 | erot = 15.0371337320698 | epot = -131.400485267651 | etot = -106.742553101851 +888000 ekin = 9.73389413938928 | erot = 15.1710263384175 | epot = -131.650272106319 | etot = -106.745351628512 +889000 ekin = 9.34497189726216 | erot = 17.4864380141716 | epot = -132.135997200666 | etot = -105.304587289232 +890000 ekin = 9.50892312765913 | erot = 17.8223441845159 | epot = -132.732936870751 | etot = -105.401669558576 +891000 ekin = 9.34170617038541 | erot = 20.6177451138689 | epot = -133.434405161174 | etot = -103.47495387692 +892000 ekin = 9.22652718687059 | erot = 22.2205451959243 | epot = -134.045766158437 | etot = -102.598693775642 +893000 ekin = 9.51353526251288 | erot = 21.3492467917455 | epot = -134.582423327744 | etot = -103.719641273486 +894000 ekin = 9.68540627216124 | erot = 20.7203124322274 | epot = -134.963692741512 | etot = -104.557974037123 +895000 ekin = 9.95671082160135 | erot = 20.8661564008034 | epot = -135.108391715319 | etot = -104.285524492914 +896000 ekin = 9.25648303222798 | erot = 18.4512526441791 | epot = -135.123937491507 | etot = -107.4162018151 +897000 ekin = 9.53459318473638 | erot = 19.0120970545174 | epot = -134.990076473698 | etot = -106.443386234444 +898000 ekin = 9.77485480011757 | erot = 21.0086049051177 | epot = -134.565691552272 | etot = -103.782231847037 +899000 ekin = 10.4975912485659 | erot = 21.3211384106303 | epot = -134.121541482168 | etot = -102.302811822972 +900000 ekin = 10.7040034570073 | erot = 20.7049887334994 | epot = -133.718651895895 | etot = -102.309659705389 +901000 ekin = 11.3149377516008 | erot = 18.3638364663083 | epot = -133.36706652203 | etot = -103.688292304121 +902000 ekin = 11.0832893000046 | erot = 21.0463442003965 | epot = -133.101677545994 | etot = -100.972044045593 +903000 ekin = 10.8652645352773 | erot = 17.5135253954939 | epot = -132.746316141513 | etot = -104.367526210742 +904000 ekin = 10.9199231545732 | erot = 16.5086841323364 | epot = -132.400898639401 | etot = -104.972291352492 +905000 ekin = 11.8265529183729 | erot = 14.2338803732188 | epot = -132.222926764547 | etot = -106.162493472955 +906000 ekin = 12.1112443730427 | erot = 13.9046851351739 | epot = -132.108887856991 | etot = -106.092958348775 +907000 ekin = 12.7249921890105 | erot = 14.8976247467494 | epot = -131.902848545294 | etot = -104.280231609534 +908000 ekin = 13.6491269150615 | erot = 13.1132074135062 | epot = -131.679328194016 | etot = -104.916993865448 +909000 ekin = 13.4654192893617 | erot = 12.4026216006941 | epot = -131.510323746492 | etot = -105.642282856436 +910000 ekin = 13.3669089746771 | erot = 12.2515043108096 | epot = -131.279564850064 | etot = -105.661151564577 +911000 ekin = 13.1803758942232 | erot = 12.3776233805492 | epot = -130.939217067511 | etot = -105.381217792738 +912000 ekin = 13.4936182562076 | erot = 13.0646784895681 | epot = -130.523318371126 | etot = -103.965021625351 +913000 ekin = 13.4654133940855 | erot = 12.7992887229988 | epot = -130.057711790665 | etot = -103.793009673581 +914000 ekin = 13.2424883715306 | erot = 12.5762407989739 | epot = -129.735396069255 | etot = -103.916666898751 +915000 ekin = 13.7568260961906 | erot = 11.979358786625 | epot = -129.408246543188 | etot = -103.672061660372 +916000 ekin = 13.8329970070235 | erot = 13.4868801631182 | epot = -129.017837864616 | etot = -101.697960694474 +917000 ekin = 13.6739342498415 | erot = 14.0172019245937 | epot = -128.74257584105 | etot = -101.051439666615 +918000 ekin = 13.245471595107 | erot = 15.951967354764 | epot = -128.617123842226 | etot = -99.4196848923551 +919000 ekin = 12.9797138485786 | erot = 14.9345708711274 | epot = -128.733889181863 | etot = -100.819604462157 +920000 ekin = 12.2436001260489 | erot = 13.6267663169795 | epot = -128.905668726167 | etot = -103.035302283138 +921000 ekin = 11.6805154863491 | erot = 14.6040007578678 | epot = -129.025116647105 | etot = -102.740600402888 +922000 ekin = 11.2509613017982 | erot = 13.1615261905601 | epot = -129.013398954601 | etot = -104.600911462243 +923000 ekin = 11.0530387912639 | erot = 14.8051452828429 | epot = -128.882878859975 | etot = -103.024694785868 +924000 ekin = 10.864428957365 | erot = 14.5487695471967 | epot = -128.635895835237 | etot = -103.222697330675 +925000 ekin = 10.4368013074651 | erot = 15.9506322379272 | epot = -128.538691204592 | etot = -102.1512576592 +926000 ekin = 10.8708234501058 | erot = 14.499435338498 | epot = -128.530880030449 | etot = -103.160621241845 +927000 ekin = 10.1756205898105 | erot = 14.9151755779541 | epot = -128.657945645067 | etot = -103.567149477302 +928000 ekin = 9.79032376464694 | erot = 15.1711554438299 | epot = -128.994657707943 | etot = -104.033178499466 +929000 ekin = 10.0135841647818 | erot = 13.5327974045767 | epot = -129.564299260408 | etot = -106.01791769105 +930000 ekin = 10.7232337588077 | erot = 14.4150772232789 | epot = -130.372253794754 | etot = -105.233942812668 +931000 ekin = 10.957250201845 | erot = 15.0298851642653 | epot = -131.309548641823 | etot = -105.322413275712 +932000 ekin = 11.3959980921443 | erot = 14.9867277427775 | epot = -132.358040832085 | etot = -105.975314997164 +933000 ekin = 12.4008984499258 | erot = 15.1859215644479 | epot = -133.399347144136 | etot = -105.812527129763 +934000 ekin = 12.8178650688633 | erot = 14.1063647076232 | epot = -134.260016847604 | etot = -107.335787071118 +935000 ekin = 13.4125148241317 | erot = 15.5991487655469 | epot = -135.013664838076 | etot = -106.002001248398 +936000 ekin = 13.5923426534851 | erot = 17.2538639887924 | epot = -135.505358908873 | etot = -104.659152266595 +937000 ekin = 13.4400246720306 | erot = 16.0596443449443 | epot = -135.603355890124 | etot = -106.103686873149 +938000 ekin = 13.6103529372685 | erot = 15.1920952210033 | epot = -135.267026708504 | etot = -106.464578550232 +939000 ekin = 13.2221334283198 | erot = 14.3711020679947 | epot = -134.526020035158 | etot = -106.932784538844 +940000 ekin = 13.0406740143487 | erot = 13.3893112135224 | epot = -133.398922419693 | etot = -106.968937191822 +941000 ekin = 11.7807611095563 | erot = 12.6169081908774 | epot = -132.064733106846 | etot = -107.667063806413 +942000 ekin = 10.8560631703933 | erot = 12.1028950338682 | epot = -130.673314662297 | etot = -107.714356458035 +943000 ekin = 10.5643065816831 | erot = 11.8423377277436 | epot = -129.594814920542 | etot = -107.188170611116 +944000 ekin = 10.370989663475 | erot = 12.0833746672059 | epot = -128.740658913622 | etot = -106.286294582941 +945000 ekin = 10.2962804558076 | erot = 13.1799266129607 | epot = -128.223752772124 | etot = -104.747545703355 +946000 ekin = 11.3534838321474 | erot = 12.7383974360111 | epot = -128.032202727824 | etot = -103.940321459666 +947000 ekin = 12.071576442379 | erot = 13.711541060477 | epot = -128.004967672372 | etot = -102.221850169516 +948000 ekin = 12.1245321275793 | erot = 12.6107396971468 | epot = -128.117296095249 | etot = -103.382024270523 +949000 ekin = 12.90805889959 | erot = 11.8866900148027 | epot = -128.337539014419 | etot = -103.542790100027 +950000 ekin = 13.3527995691362 | erot = 12.6583339419699 | epot = -128.832022322223 | etot = -102.820888811117 +951000 ekin = 14.0353166034226 | erot = 12.4887352237453 | epot = -129.414227058798 | etot = -102.89017523163 +952000 ekin = 14.4539614182342 | erot = 15.5615058449647 | epot = -129.957345323999 | etot = -99.9418780608004 +953000 ekin = 15.3508256645353 | erot = 15.6454407354306 | epot = -130.579053532496 | etot = -99.5827871325296 +954000 ekin = 15.9073052013717 | erot = 14.8907336374863 | epot = -130.944475184772 | etot = -100.146436345914 +955000 ekin = 17.0707787056887 | erot = 16.1503176017207 | epot = -131.120438402122 | etot = -97.8993420947125 +956000 ekin = 18.4222164929532 | erot = 15.6543247459001 | epot = -131.085064350135 | etot = -97.0085231112819 +957000 ekin = 18.2181636890142 | erot = 16.8789809387867 | epot = -130.704563934414 | etot = -95.6074193066135 +958000 ekin = 18.7457849087942 | erot = 15.2649074372207 | epot = -129.893126844032 | etot = -95.882434498017 +959000 ekin = 18.8948326127131 | erot = 14.8187025948101 | epot = -128.827607813188 | etot = -95.1140726056646 +960000 ekin = 17.9232164812531 | erot = 14.5006592659995 | epot = -127.512494075793 | etot = -95.0886183285401 +961000 ekin = 17.5283007778538 | erot = 13.6318013254001 | epot = -125.965759972438 | etot = -94.8056578691841 +962000 ekin = 17.1087856720778 | erot = 13.5209597244085 | epot = -124.308831476352 | etot = -93.6790860798655 +963000 ekin = 16.2294672761422 | erot = 12.0982940138005 | epot = -122.756343433097 | etot = -94.4285821431539 +964000 ekin = 15.217906775052 | erot = 11.3466076337834 | epot = -121.35364013365 | etot = -94.7891257248148 +965000 ekin = 14.4571904869347 | erot = 11.1958015829203 | epot = -120.159287462331 | etot = -94.5062953924763 +966000 ekin = 13.713691048934 | erot = 12.2763392569664 | epot = -119.373509436091 | etot = -93.383479130191 +967000 ekin = 13.0525275313628 | erot = 13.3325378981858 | epot = -118.754627961849 | etot = -92.3695625323 +968000 ekin = 12.6258253330282 | erot = 13.6667960669937 | epot = -118.263761246798 | etot = -91.9711398467763 +969000 ekin = 12.093963793091 | erot = 12.6851784652315 | epot = -118.10172157237 | etot = -93.322579314047 +970000 ekin = 12.2814352863516 | erot = 13.1741722808913 | epot = -118.084891935487 | etot = -92.6292843682446 +971000 ekin = 12.336963793396 | erot = 14.287178261779 | epot = -118.240142548498 | etot = -91.6160004933226 +972000 ekin = 12.7123353326953 | erot = 15.0155999303371 | epot = -118.41298000455 | etot = -90.6850447415176 +973000 ekin = 13.0472009182221 | erot = 16.2295024444777 | epot = -118.471843214116 | etot = -89.1951398514163 +974000 ekin = 12.388354969002 | erot = 17.4722487948746 | epot = -118.364598615294 | etot = -88.5039948514174 +975000 ekin = 11.9685102758026 | erot = 15.3885917283584 | epot = -118.090409410582 | etot = -90.7333074064213 +976000 ekin = 11.3088073476216 | erot = 15.2854132762829 | epot = -117.800271375519 | etot = -91.2060507516144 +977000 ekin = 10.8710842145684 | erot = 15.2909542063552 | epot = -117.349796621949 | etot = -91.1877582010249 +978000 ekin = 10.817860138762 | erot = 13.2276696679694 | epot = -117.117297916081 | etot = -93.0717681093499 +979000 ekin = 11.0709902353881 | erot = 12.5293846344496 | epot = -117.175595959156 | etot = -93.5752210893179 +980000 ekin = 11.2965161569289 | erot = 11.1601040800375 | epot = -117.277906119498 | etot = -94.8212858825316 +981000 ekin = 11.6690570838973 | erot = 10.7736458692936 | epot = -117.768958129291 | etot = -95.3262551760997 +982000 ekin = 12.1575161392224 | erot = 11.9678903157896 | epot = -118.550912187072 | etot = -94.4255057320603 +983000 ekin = 12.4067474872099 | erot = 12.7193186844112 | epot = -119.304867426008 | etot = -94.1788012543873 +984000 ekin = 13.5940880425583 | erot = 13.7165337446016 | epot = -120.273805342163 | etot = -92.9631835550026 +985000 ekin = 13.8874336321484 | erot = 14.1076224004122 | epot = -121.273851753427 | etot = -93.2787957208661 +986000 ekin = 14.1136768141539 | erot = 14.3150637930082 | epot = -122.271363839249 | etot = -93.8426232320867 +987000 ekin = 14.5776610706687 | erot = 15.5141413343671 | epot = -123.255640154049 | etot = -93.1638377490135 +988000 ekin = 14.821884995834 | erot = 15.312967168187 | epot = -124.232918811331 | etot = -94.0980666473104 +989000 ekin = 15.646855689107 | erot = 16.5736195699528 | epot = -125.090514341493 | etot = -92.8700390824336 +990000 ekin = 16.1676158963034 | erot = 18.2046608708844 | epot = -125.736029858856 | etot = -91.3637530916681 +991000 ekin = 16.9467094059315 | erot = 20.3489064269837 | epot = -126.034194682764 | etot = -88.7385788498484 +992000 ekin = 17.1946688955272 | erot = 20.6446832139068 | epot = -126.023723568376 | etot = -88.1843714589421 +993000 ekin = 17.0492861030736 | erot = 20.2357766473302 | epot = -125.775974072184 | etot = -88.4909113217802 +994000 ekin = 17.2852712785184 | erot = 21.9253125145711 | epot = -125.462594884831 | etot = -86.2520110917411 +995000 ekin = 16.9781200706309 | erot = 23.024520231669 | epot = -125.08695964599 | etot = -85.0843193436903 +996000 ekin = 17.1233597247117 | erot = 20.1219478311412 | epot = -124.661238194914 | etot = -87.415930639061 +997000 ekin = 16.9435496098567 | erot = 19.2980117125048 | epot = -124.068366062786 | etot = -87.826804740424 +998000 ekin = 17.0875482949223 | erot = 19.7008126514126 | epot = -123.301709192639 | etot = -86.5133482463046 +999000 ekin = 17.3864595030106 | erot = 19.031153747846 | epot = -122.410040365131 | etot = -85.9924271142742 +1000000 ekin = 17.4266501863313 | erot = 15.93443523795 | epot = -121.571786609929 | etot = -88.2107011856477 + 1000000 389.752 -124.64554 3.0737557 -104.14514 0.13705163 39304000 +Loop time of 26.5237 on 1 procs for 1000000 steps with 16 atoms + +Performance: 55.572 ns/day, 0.432 hours/ns, 37702.162 timesteps/s, 603.235 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.515 | 21.515 | 21.515 | 0.0 | 81.12 +Bond | 0.75114 | 0.75114 | 0.75114 | 0.0 | 2.83 +Neigh | 0.007053 | 0.007053 | 0.007053 | 0.0 | 0.03 +Comm | 0.28128 | 0.28128 | 0.28128 | 0.0 | 1.06 +Output | 0.13963 | 0.13963 | 0.13963 | 0.0 | 0.53 +Modify | 3.4968 | 3.4968 | 3.4968 | 0.0 | 13.18 +Other | | 0.3331 | | | 1.26 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:26 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..cd89d65300 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514142 +Per MPI rank memory allocation (min/avg/max) = 7.569 | 7.598 | 7.682 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -129.82524 4.3420686 -109.36284 0.039706925 39304000 +1000 ekin = 16.2120472606819 | erot = 18.1599496095378 | epot = -124.47446317797 | etot = -90.1024663077499 +2000 ekin = 16.569523519944 | erot = 14.9387890105384 | epot = -123.413037171619 | etot = -91.9047246411363 +3000 ekin = 16.4908981186509 | erot = 13.6022192081955 | epot = -122.618623142256 | etot = -92.5255058154098 +4000 ekin = 16.1079626485056 | erot = 13.5539684119038 | epot = -122.040001090416 | etot = -92.3780700300069 +5000 ekin = 15.7490458706807 | erot = 13.7529778402768 | epot = -121.760686807838 | etot = -92.2586630968809 +6000 ekin = 15.8428165570837 | erot = 14.2502773311176 | epot = -121.767450145962 | etot = -91.6743562577603 +7000 ekin = 15.9930293388895 | erot = 13.8930009158471 | epot = -122.067912874246 | etot = -92.1818826195096 +8000 ekin = 15.4451133848386 | erot = 12.249209392774 | epot = -122.594420596747 | etot = -94.9000978191339 +9000 ekin = 15.8183735214535 | erot = 12.6133069460231 | epot = -123.340212226912 | etot = -94.9085317594357 +10000 ekin = 16.535439472141 | erot = 15.2936296416421 | epot = -124.081517045064 | etot = -92.2524479312809 +11000 ekin = 15.9395821485727 | erot = 17.2008757458576 | epot = -124.746525377503 | etot = -91.6060674830729 +12000 ekin = 16.0567583424423 | erot = 15.8997870466905 | epot = -125.443598760626 | etot = -93.4870533714936 +13000 ekin = 16.5926769852673 | erot = 15.6504724986658 | epot = -126.226565885733 | etot = -93.9834164017998 +14000 ekin = 16.9649776823382 | erot = 14.5154924112931 | epot = -126.96779874908 | etot = -95.4873286554489 +15000 ekin = 17.2219022906044 | erot = 14.4222207314166 | epot = -127.675598676166 | etot = -96.0314756541453 +16000 ekin = 17.9281730599184 | erot = 15.6859352211796 | epot = -128.337601046979 | etot = -94.7234927658809 +17000 ekin = 18.4043998368515 | erot = 15.0909736720528 | epot = -128.832635802353 | etot = -95.3372622934491 +18000 ekin = 17.7394231189163 | erot = 15.1306161764218 | epot = -129.023891968365 | etot = -96.1538526730274 +19000 ekin = 17.1958950052057 | erot = 15.1680082581212 | epot = -128.898186954897 | etot = -96.5342836915701 +20000 ekin = 15.8516332333669 | erot = 16.7058914738762 | epot = -128.507784811667 | etot = -95.950260104424 +21000 ekin = 15.3509821386759 | erot = 16.3911313534803 | epot = -127.947905478546 | etot = -96.2057919863899 +22000 ekin = 15.1100010513728 | erot = 16.3348681764445 | epot = -127.221649361758 | etot = -95.776780133941 +23000 ekin = 14.3101532123339 | erot = 14.38065004198 | epot = -126.406723576818 | etot = -97.7159203225042 +24000 ekin = 14.0207984762248 | erot = 12.5239038407953 | epot = -125.590087936679 | etot = -99.0453856196591 +25000 ekin = 13.3656192606566 | erot = 13.0304610110196 | epot = -124.906913530424 | etot = -98.5108332587476 +26000 ekin = 12.8395028721761 | erot = 14.6487786191907 | epot = -124.40414059954 | etot = -96.9158591081734 +27000 ekin = 11.5343405898753 | erot = 13.9892144028629 | epot = -124.200412248635 | etot = -98.6768572558971 +28000 ekin = 10.5463186496732 | erot = 14.3895195737251 | epot = -124.136381678731 | etot = -99.2005434553325 +29000 ekin = 10.4413332151611 | erot = 13.1777197784759 | epot = -124.323320612244 | etot = -100.704267618607 +30000 ekin = 10.0863233068856 | erot = 14.5118674812463 | epot = -124.667168249704 | etot = -100.068977461572 +31000 ekin = 10.2842652760412 | erot = 13.8593404324917 | epot = -125.254827370216 | etot = -101.111221661683 +32000 ekin = 11.0369237762493 | erot = 14.1309061312588 | epot = -126.01859175301 | etot = -100.850761845502 +33000 ekin = 11.5007214031922 | erot = 15.2138037514642 | epot = -126.914330568133 | etot = -100.199805413476 +34000 ekin = 11.1182029321626 | erot = 16.1228716001976 | epot = -128.05001788579 | etot = -100.808943353429 +35000 ekin = 10.8779964621956 | erot = 17.1808476098023 | epot = -129.33602603389 | etot = -101.277181961892 +36000 ekin = 11.082269976749 | erot = 16.6476821828852 | epot = -130.561343979461 | etot = -102.831391819827 +37000 ekin = 11.4960912442145 | erot = 17.4508107490648 | epot = -131.749068125386 | etot = -102.802166132107 +38000 ekin = 11.540532301831 | erot = 17.3078054067146 | epot = -132.764750072109 | etot = -103.916412363563 +39000 ekin = 11.985585634338 | erot = 17.5545572023683 | epot = -133.413693734028 | etot = -103.873550897322 +40000 ekin = 11.7470487263253 | erot = 17.4817657014378 | epot = -133.649887617672 | etot = -104.421073189909 +41000 ekin = 12.2634865503825 | erot = 15.9871744208477 | epot = -133.426518105126 | etot = -105.175857133896 +42000 ekin = 12.4634607835446 | erot = 16.072423199732 | epot = -132.888182004717 | etot = -104.35229802144 +43000 ekin = 12.0280103186908 | erot = 17.0183381277729 | epot = -132.109289199579 | etot = -103.062940753116 +44000 ekin = 11.4533011936261 | erot = 16.3340923459992 | epot = -131.295267862326 | etot = -103.5078743227 +45000 ekin = 10.7999971045082 | erot = 13.9453977962157 | epot = -130.566579774554 | etot = -105.82118487383 +46000 ekin = 10.1573148188648 | erot = 14.2465323252113 | epot = -129.933743276335 | etot = -105.529896132259 +47000 ekin = 9.90460787337496 | erot = 14.4980301987449 | epot = -129.32572061471 | etot = -104.92308254259 +48000 ekin = 9.57482091658498 | erot = 13.9987597050574 | epot = -128.711079823658 | etot = -105.137499202016 +49000 ekin = 9.09869677847911 | erot = 11.9262331183526 | epot = -128.201132750429 | etot = -107.176202853598 +50000 ekin = 8.59869176900111 | erot = 12.7238230334899 | epot = -127.833681811867 | etot = -106.511167009376 +51000 ekin = 8.5560087809789 | erot = 13.2937103598389 | epot = -127.458455063941 | etot = -105.608735923124 +52000 ekin = 8.45898358416097 | erot = 13.9183872238093 | epot = -127.22295075507 | etot = -104.8455799471 +53000 ekin = 8.95038819360825 | erot = 15.2829158001115 | epot = -127.176760860616 | etot = -102.943456866896 +54000 ekin = 9.12636274601647 | erot = 16.0621861658105 | epot = -127.241822388736 | etot = -102.053273476909 +55000 ekin = 9.37067262891952 | erot = 13.5370426745154 | epot = -127.353337400326 | etot = -104.445622096891 +56000 ekin = 8.92864226769998 | erot = 13.8952867853169 | epot = -127.52558177761 | etot = -104.701652724593 +57000 ekin = 8.96111715728989 | erot = 13.0396084653198 | epot = -127.808773485405 | etot = -105.808047862795 +58000 ekin = 9.35290907712123 | erot = 12.207612454997 | epot = -128.122352298152 | etot = -106.561830766034 +59000 ekin = 9.80451483320095 | erot = 12.4719934378628 | epot = -128.460109139872 | etot = -106.183600868808 +60000 ekin = 9.63961327714338 | erot = 13.6847336250955 | epot = -128.801154119214 | etot = -105.476807216975 +61000 ekin = 9.88934744800937 | erot = 12.5700101459246 | epot = -129.112108659886 | etot = -106.652751065952 +62000 ekin = 10.2728522782004 | erot = 13.7351395476234 | epot = -129.420335839955 | etot = -105.412344014131 +63000 ekin = 10.065327094074 | erot = 14.5055694779404 | epot = -129.670935318905 | etot = -105.10003874689 +64000 ekin = 10.6077832590941 | erot = 14.5413589291215 | epot = -129.867436868682 | etot = -104.718294680467 +65000 ekin = 10.2070111202922 | erot = 12.2544685960014 | epot = -129.975030414929 | etot = -107.513550698635 +66000 ekin = 10.2705974523514 | erot = 11.2800758761698 | epot = -129.99766952337 | etot = -108.446996194848 +67000 ekin = 10.7977441576603 | erot = 11.7528672948382 | epot = -130.114021659652 | etot = -107.563410207154 +68000 ekin = 11.4530491820265 | erot = 12.1985287417039 | epot = -130.293536175385 | etot = -106.641958251655 +69000 ekin = 11.6726943706713 | erot = 11.9642905500376 | epot = -130.544044272992 | etot = -106.907059352283 +70000 ekin = 12.2017006547911 | erot = 11.903305051201 | epot = -130.797559448952 | etot = -106.69255374296 +71000 ekin = 12.5064639577622 | erot = 11.9877984919706 | epot = -131.038782646501 | etot = -106.544520196768 +72000 ekin = 12.9485830535661 | erot = 13.0020474543087 | epot = -131.254935899906 | etot = -105.304305392031 +73000 ekin = 12.8299582560721 | erot = 14.6117237971354 | epot = -131.393018046916 | etot = -103.951335993709 +74000 ekin = 12.8939000526903 | erot = 12.863379794407 | epot = -131.352988231491 | etot = -105.595708384394 +75000 ekin = 12.7834866734293 | erot = 11.8117510534404 | epot = -131.260283186287 | etot = -106.665045459417 +76000 ekin = 13.3960728764203 | erot = 11.3061825907132 | epot = -131.133000018296 | etot = -106.430744551163 +77000 ekin = 13.3506974256507 | erot = 10.6864897054065 | epot = -130.952178599563 | etot = -106.914991468506 +78000 ekin = 13.422616631272 | erot = 10.809288310476 | epot = -130.758449837676 | etot = -106.526544895928 +79000 ekin = 13.5522973868191 | erot = 10.2030460888822 | epot = -130.503000220167 | etot = -106.747656744465 +80000 ekin = 14.272930353697 | erot = 8.09068479901647 | epot = -130.335854340126 | etot = -107.972239187413 +81000 ekin = 14.7483373328775 | erot = 9.22788595009487 | epot = -130.292625422183 | etot = -106.316402139211 +82000 ekin = 14.7432002071379 | erot = 9.40559435823131 | epot = -130.460105684669 | etot = -106.3113111193 +83000 ekin = 14.8287148416254 | erot = 10.1996443017361 | epot = -130.683921749615 | etot = -105.655562606254 +84000 ekin = 14.5951355381267 | erot = 12.0076426338427 | epot = -130.967249728639 | etot = -104.364471556669 +85000 ekin = 14.2835684903196 | erot = 13.8561283096132 | epot = -131.272994170087 | etot = -103.133297370154 +86000 ekin = 14.8326007867755 | erot = 11.7433108614628 | epot = -131.598596847379 | etot = -105.022685199141 +87000 ekin = 15.377532027873 | erot = 13.4564864072052 | epot = -131.970461301035 | etot = -103.136442865957 +88000 ekin = 16.0704430530011 | erot = 12.7408979774288 | epot = -132.317209652762 | etot = -103.505868622332 +89000 ekin = 16.2384695416373 | erot = 12.6191474341066 | epot = -132.709278600647 | etot = -103.851661624903 +90000 ekin = 16.5589625740267 | erot = 13.7646041545352 | epot = -133.142837994896 | etot = -102.819271266334 +91000 ekin = 16.5798313044953 | erot = 12.2950789135552 | epot = -133.519810794057 | etot = -104.644900576007 +92000 ekin = 16.8149166982992 | erot = 13.5657763083527 | epot = -133.822370527519 | etot = -103.441677520867 +93000 ekin = 16.3468786274472 | erot = 16.2860240192009 | epot = -134.011144678878 | etot = -101.37824203223 +94000 ekin = 16.129418375386 | erot = 16.8197062829578 | epot = -133.975094228095 | etot = -101.025969569751 +95000 ekin = 15.5011453839587 | erot = 17.153924576623 | epot = -133.751136697246 | etot = -101.096066736664 +96000 ekin = 15.652864748389 | erot = 18.7447477546217 | epot = -133.316856446679 | etot = -98.9192439436683 +97000 ekin = 15.1104279096655 | erot = 16.6300340283484 | epot = -132.646862391269 | etot = -100.906400453255 +98000 ekin = 15.7145979364048 | erot = 16.4999837372548 | epot = -132.047118805611 | etot = -99.8325371319517 +99000 ekin = 15.8228787425697 | erot = 16.6038361390489 | epot = -131.431821451522 | etot = -99.0051065699033 +100000 ekin = 15.5866410695988 | erot = 13.1190119540921 | epot = -130.864326580534 | etot = -102.158673556844 +101000 ekin = 15.1760812578527 | erot = 14.1257247435813 | epot = -130.407298723861 | etot = -101.105492722427 +102000 ekin = 14.9747704074343 | erot = 15.55879466272 | epot = -130.093565418176 | etot = -99.5600003480214 +103000 ekin = 14.7283962421382 | erot = 14.7231563764552 | epot = -129.93130638542 | etot = -100.479753766827 +104000 ekin = 14.6842119984616 | erot = 14.8440501791524 | epot = -129.892111822322 | etot = -100.363849644708 +105000 ekin = 14.2242158829698 | erot = 15.6391466981361 | epot = -129.905346426968 | etot = -100.041983845863 +106000 ekin = 13.8024473592344 | erot = 16.4859046142194 | epot = -129.912957387822 | etot = -99.6246054143686 +107000 ekin = 14.0489890701029 | erot = 15.8530920706999 | epot = -129.796538854505 | etot = -99.8944577137018 +108000 ekin = 13.7038910056907 | erot = 15.9635579237138 | epot = -129.555843708098 | etot = -99.8883947786939 +109000 ekin = 13.8779017778047 | erot = 17.5117500859534 | epot = -129.19188012202 | etot = -97.8022282582618 +110000 ekin = 13.5575931419463 | erot = 16.9475088674233 | epot = -128.691334815466 | etot = -98.1862328060965 +111000 ekin = 12.9775620699513 | erot = 14.939714004598 | epot = -127.964290623475 | etot = -100.047014548925 +112000 ekin = 13.0251229242144 | erot = 15.2072508797571 | epot = -126.97429168144 | etot = -98.7419178774685 +113000 ekin = 12.9511649405078 | erot = 13.989248422947 | epot = -125.858806371225 | etot = -98.9183930077706 +114000 ekin = 12.6655947173484 | erot = 14.1639814323438 | epot = -124.757194166389 | etot = -97.9276180166963 +115000 ekin = 12.2870506907596 | erot = 15.4380115846647 | epot = -123.762265142761 | etot = -96.0372028673364 +116000 ekin = 11.9569980647881 | erot = 15.7199780890902 | epot = -122.984476564825 | etot = -95.3075004109468 +117000 ekin = 11.9419697244606 | erot = 15.31088294377 | epot = -122.390478165697 | etot = -95.1376254974661 +118000 ekin = 12.0271503107112 | erot = 14.7200107326366 | epot = -121.920888323926 | etot = -95.1737272805785 +119000 ekin = 11.8399838787179 | erot = 13.5169297141694 | epot = -121.79296629031 | etot = -96.4360526974225 +120000 ekin = 11.5952370535119 | erot = 13.9311166225038 | epot = -121.87490833569 | etot = -96.3485546596742 +121000 ekin = 12.6873846089302 | erot = 14.1262982709265 | epot = -122.214797270773 | etot = -95.4011143909168 +122000 ekin = 12.5508137987138 | erot = 14.8322404188171 | epot = -122.66356039555 | etot = -95.2805061780189 +123000 ekin = 12.9717558281494 | erot = 16.9441051423025 | epot = -123.218059619813 | etot = -93.3021986493609 +124000 ekin = 13.0941543238075 | erot = 16.7664444883521 | epot = -123.78136790574 | etot = -93.9207690935806 +125000 ekin = 13.3545923651314 | erot = 16.9681165575983 | epot = -124.226447493135 | etot = -93.9037385704057 +126000 ekin = 13.707558189241 | erot = 18.6525076646813 | epot = -124.389431605693 | etot = -92.0293657517703 +127000 ekin = 13.9848596504427 | erot = 17.6900678829788 | epot = -124.293801107362 | etot = -92.6188735739405 +128000 ekin = 14.1880153054711 | erot = 14.2986913212233 | epot = -123.895716239617 | etot = -95.4090096129227 +129000 ekin = 14.234396145267 | erot = 12.7929057082143 | epot = -123.45812641228 | etot = -96.4308245587985 +130000 ekin = 13.5490297830189 | erot = 12.3291422436536 | epot = -123.296381301787 | etot = -97.4182092751146 +131000 ekin = 13.625205801969 | erot = 11.5702974231324 | epot = -123.031383858288 | etot = -97.8358806331869 +132000 ekin = 13.5140871505802 | erot = 10.247163811581 | epot = -122.67647424975 | etot = -98.9152232875892 +133000 ekin = 13.6598880155314 | erot = 9.71281275821937 | epot = -122.46511358521 | etot = -99.0924128114592 +134000 ekin = 13.4307752775482 | erot = 10.0356307711687 | epot = -122.323515330483 | etot = -98.8571092817659 +135000 ekin = 12.7746194032244 | erot = 11.0989148526186 | epot = -122.247485302774 | etot = -98.373951046931 +136000 ekin = 12.6978264396143 | erot = 12.1866872670237 | epot = -122.334952758206 | etot = -97.4504390515682 +137000 ekin = 12.3859103295768 | erot = 10.9182734103843 | epot = -122.6462867818 | etot = -99.3421030418394 +138000 ekin = 12.8189864970097 | erot = 11.9822682899718 | epot = -123.216509840159 | etot = -98.4152550531773 +139000 ekin = 13.1473296340096 | erot = 11.606982629379 | epot = -123.964698056414 | etot = -99.2103857930249 +140000 ekin = 13.9352115952455 | erot = 11.6972955590282 | epot = -124.787751042248 | etot = -99.1552438879742 +141000 ekin = 13.3811194780965 | erot = 13.5865824418213 | epot = -125.585833002472 | etot = -98.618131082554 +142000 ekin = 13.0747467175761 | erot = 13.8713107006678 | epot = -126.319406883241 | etot = -99.3733494649974 +143000 ekin = 12.8272953552334 | erot = 14.2382018654909 | epot = -127.071116756404 | etot = -100.00561953568 +144000 ekin = 12.5334679344975 | erot = 14.327823680682 | epot = -127.797657962991 | etot = -100.936366347812 +145000 ekin = 12.2943940063578 | erot = 13.8915509298887 | epot = -128.529313665204 | etot = -102.343368728958 +146000 ekin = 12.8333200360282 | erot = 13.3977934786392 | epot = -129.049828840935 | etot = -102.818715326267 +147000 ekin = 12.7010559531677 | erot = 13.4121259867142 | epot = -129.520646652199 | etot = -103.407464712317 +148000 ekin = 12.7721670089962 | erot = 13.8565791398843 | epot = -130.116749890466 | etot = -103.488003741585 +149000 ekin = 12.6995854093145 | erot = 13.774115319827 | epot = -130.816929745791 | etot = -104.343229016649 +150000 ekin = 12.5910049048873 | erot = 13.5362581130226 | epot = -131.60533209365 | etot = -105.47806907574 +151000 ekin = 12.4308195325608 | erot = 15.131223262504 | epot = -132.258037592352 | etot = -104.695994797287 +152000 ekin = 12.2263570227432 | erot = 16.3567044291132 | epot = -132.779679077057 | etot = -104.1966176252 +153000 ekin = 11.9878029660899 | erot = 15.6767862263482 | epot = -133.177710574428 | etot = -105.51312138199 +154000 ekin = 12.0409493226744 | erot = 14.2476719151489 | epot = -133.549420303725 | etot = -107.260799065902 +155000 ekin = 12.2489628138608 | erot = 14.3648722436256 | epot = -133.789784491732 | etot = -107.175949434245 +156000 ekin = 12.5366959056766 | erot = 13.8065055190009 | epot = -133.518931221763 | etot = -107.175729797085 +157000 ekin = 13.1233683194156 | erot = 13.4715553874451 | epot = -133.321749867141 | etot = -106.72682616028 +158000 ekin = 12.9231372084689 | erot = 12.0286474507292 | epot = -133.418506326403 | etot = -108.466721667204 +159000 ekin = 13.1550032801976 | erot = 12.140848226174 | epot = -133.505005222597 | etot = -108.209153716226 +160000 ekin = 13.6223635027655 | erot = 12.3202375233747 | epot = -133.503234907302 | etot = -107.560633881162 +161000 ekin = 14.0356746314275 | erot = 12.6036824472307 | epot = -133.453141865727 | etot = -106.813784787069 +162000 ekin = 14.5709613441253 | erot = 12.2296759165728 | epot = -133.469813940545 | etot = -106.669176679847 +163000 ekin = 14.2143277130153 | erot = 13.0014485572518 | epot = -133.573164156585 | etot = -106.357387886318 +164000 ekin = 14.0907957992508 | erot = 13.35520362876 | epot = -133.726631699 | etot = -106.280632270989 +165000 ekin = 14.2128485759295 | erot = 13.5077316121454 | epot = -133.999841482384 | etot = -106.279261294309 +166000 ekin = 14.5186142370211 | erot = 16.3543877375713 | epot = -134.25901295015 | etot = -103.386010975557 +167000 ekin = 13.6918258854853 | erot = 16.8454036000666 | epot = -134.419746517248 | etot = -103.882517031696 +168000 ekin = 14.3098776648963 | erot = 14.1755870556485 | epot = -134.43516075271 | etot = -105.949696032165 +169000 ekin = 13.5304488054452 | erot = 14.8109727207072 | epot = -134.270272523649 | etot = -105.928850997496 +170000 ekin = 13.1993881452602 | erot = 16.2742248259377 | epot = -134.136295378236 | etot = -104.662682407038 +171000 ekin = 13.1662666846495 | erot = 17.3853590919123 | epot = -133.896393655866 | etot = -103.344767879304 +172000 ekin = 13.2344724361955 | erot = 16.2957455512213 | epot = -133.530908487908 | etot = -104.000690500491 +173000 ekin = 12.8404298355402 | erot = 15.4795620322766 | epot = -133.036810695805 | etot = -104.716818827988 +174000 ekin = 12.2170050683911 | erot = 17.0999748910801 | epot = -132.490479377943 | etot = -103.173499418472 +175000 ekin = 11.9828009648797 | erot = 17.133145149998 | epot = -132.167689069114 | etot = -103.051742954236 +176000 ekin = 11.26703485225 | erot = 15.851549107765 | epot = -131.994028988287 | etot = -104.875445028272 +177000 ekin = 10.9532619474729 | erot = 17.642067846262 | epot = -132.042511671925 | etot = -103.44718187819 +178000 ekin = 10.6509076271232 | erot = 19.4227764316798 | epot = -132.427928003959 | etot = -102.354243945156 +179000 ekin = 10.7208239698367 | erot = 18.6233655322233 | epot = -133.155790832988 | etot = -103.811601330928 +180000 ekin = 10.3612059999385 | erot = 20.354599815928 | epot = -134.071492664219 | etot = -103.355686848353 +181000 ekin = 10.9272878765522 | erot = 19.3855669963696 | epot = -134.948573396863 | etot = -104.635718523941 +182000 ekin = 11.0949981109546 | erot = 17.7029229528617 | epot = -135.761049961753 | etot = -106.963128897937 +183000 ekin = 11.9475302429042 | erot = 18.6786204586031 | epot = -136.458952174173 | etot = -105.832801472665 +184000 ekin = 11.9692123796945 | erot = 19.3376307966672 | epot = -137.111375615616 | etot = -105.804532439255 +185000 ekin = 12.0887739463894 | erot = 20.9744943691819 | epot = -137.712001992347 | etot = -104.648733676775 +186000 ekin = 13.202054762524 | erot = 21.7329212691712 | epot = -138.252569528231 | etot = -103.317593496536 +187000 ekin = 14.5309082020313 | erot = 23.0892571841143 | epot = -138.562960481472 | etot = -100.942795095327 +188000 ekin = 14.8209433490932 | erot = 23.75343305623 | epot = -138.799089973348 | etot = -100.224713568024 +189000 ekin = 14.8516226045177 | erot = 22.6496900698373 | epot = -138.813459124407 | etot = -101.312146450052 +190000 ekin = 14.8882648654863 | erot = 20.946385270515 | epot = -138.595991071599 | etot = -102.761340935598 +191000 ekin = 14.4852960600141 | erot = 24.3377616270744 | epot = -137.710510436494 | etot = -98.8874527494057 +192000 ekin = 13.9439508660166 | erot = 23.8205912161901 | epot = -137.15563857902 | etot = -99.3910964968136 +193000 ekin = 13.0416663184277 | erot = 22.3479664160949 | epot = -136.749821307025 | etot = -101.360188572502 +194000 ekin = 12.136786835284 | erot = 20.8747662588234 | epot = -136.044702401027 | etot = -103.03314930692 +195000 ekin = 11.7735893875982 | erot = 19.4986101359151 | epot = -135.123514021607 | etot = -103.851314498094 +196000 ekin = 11.8808319913166 | erot = 17.1680950089713 | epot = -134.106716307269 | etot = -105.057789306981 +197000 ekin = 11.7566768590109 | erot = 14.2024644636955 | epot = -133.123489522261 | etot = -107.164348199554 +198000 ekin = 12.1381550502849 | erot = 13.1478608909175 | epot = -132.078377039903 | etot = -106.792361098701 +199000 ekin = 11.9597697644039 | erot = 13.1448027989405 | epot = -131.146235462498 | etot = -106.041662899154 +200000 ekin = 11.8205052250281 | erot = 14.3431211060147 | epot = -130.284658028576 | etot = -104.121031697533 +201000 ekin = 11.8812457901842 | erot = 14.4190696276244 | epot = -129.633912600305 | etot = -103.333597182497 +202000 ekin = 11.1908338617358 | erot = 14.3880198236556 | epot = -129.01607097923 | etot = -103.437217293839 +203000 ekin = 10.6609899095304 | erot = 14.1109959691538 | epot = -128.442280854454 | etot = -103.67029497577 +204000 ekin = 10.0808080300169 | erot = 14.6140545850541 | epot = -128.095060341458 | etot = -103.400197726387 +205000 ekin = 9.85497388226942 | erot = 15.5585210838952 | epot = -127.927122466239 | etot = -102.513627500074 +206000 ekin = 9.44812789479607 | erot = 16.560521312865 | epot = -127.828616126451 | etot = -101.81996691879 +207000 ekin = 9.2705277605019 | erot = 17.5495451600282 | epot = -127.7733931411 | etot = -100.95332022057 +208000 ekin = 9.05667723692406 | erot = 19.1888521647023 | epot = -127.622114295288 | etot = -99.376584893662 +209000 ekin = 9.32667962585868 | erot = 16.4248042387723 | epot = -127.283274007125 | etot = -101.531790142494 +210000 ekin = 9.34011427208157 | erot = 15.3881595231412 | epot = -126.735487311966 | etot = -102.007213516743 +211000 ekin = 9.51343965667034 | erot = 17.6651633952544 | epot = -126.065186083942 | etot = -98.8865830320172 +212000 ekin = 9.26268095198313 | erot = 15.4307754928622 | epot = -125.390904828464 | etot = -100.697448383618 +213000 ekin = 9.90035137711205 | erot = 16.237888309174 | epot = -124.67685918373 | etot = -98.5386194974435 +214000 ekin = 10.0267139039829 | erot = 15.3739472519941 | epot = -124.070465973723 | etot = -98.6698048177462 +215000 ekin = 10.2479120626749 | erot = 15.168771739759 | epot = -123.5900918068 | etot = -98.1734080043657 +216000 ekin = 10.7089047788332 | erot = 14.6064571242228 | epot = -123.264768153567 | etot = -97.9494062505112 +217000 ekin = 11.2868202815268 | erot = 15.3661782864349 | epot = -123.199040854786 | etot = -96.5460422868244 +218000 ekin = 11.3714971690666 | erot = 16.1553589822711 | epot = -123.363179203944 | etot = -95.8363230526061 +219000 ekin = 11.9010741217101 | erot = 15.4153558945661 | epot = -123.502901563405 | etot = -96.1864715471288 +220000 ekin = 12.3176284529673 | erot = 14.9201703957035 | epot = -123.787250097922 | etot = -96.5494512492515 +221000 ekin = 12.1714171931196 | erot = 14.2434404855463 | epot = -124.232136815822 | etot = -97.8172791371565 +222000 ekin = 12.2749120571917 | erot = 15.2768872539485 | epot = -124.823468086325 | etot = -97.2716687751848 +223000 ekin = 11.7897020552869 | erot = 14.2418293066223 | epot = -125.340319541526 | etot = -99.3087881796173 +224000 ekin = 12.5904708265255 | erot = 14.930049355487 | epot = -125.88307315034 | etot = -98.3625529683271 +225000 ekin = 13.2866427416859 | erot = 14.2177414042972 | epot = -126.451944677199 | etot = -98.947560531216 +226000 ekin = 14.0195514204802 | erot = 12.5131492601281 | epot = -126.861509712119 | etot = -100.328809031511 +227000 ekin = 14.5771739053929 | erot = 13.1226878209367 | epot = -127.216548125261 | etot = -99.5166863989319 +228000 ekin = 15.5098492893988 | erot = 13.724631675258 | epot = -127.526961289958 | etot = -98.2924803253013 +229000 ekin = 15.0379991852038 | erot = 15.0421277675249 | epot = -127.746349010415 | etot = -97.6662220576859 +230000 ekin = 14.9655772073185 | erot = 13.2122719576887 | epot = -127.912255072452 | etot = -99.7344059074447 +231000 ekin = 15.149504681299 | erot = 13.2192000733412 | epot = -127.956385488518 | etot = -99.5876807338778 +232000 ekin = 14.9381216821886 | erot = 14.4783826177061 | epot = -127.959401619599 | etot = -98.5428973197041 +233000 ekin = 14.5541213133396 | erot = 13.4137098644268 | epot = -127.978350373815 | etot = -100.010519196048 +234000 ekin = 14.4321853050326 | erot = 13.7604771949198 | epot = -127.932053105819 | etot = -99.7393906058661 +235000 ekin = 14.075998853953 | erot = 13.0397612447523 | epot = -127.801713655073 | etot = -100.685953556368 +236000 ekin = 14.1218487448576 | erot = 11.738392005745 | epot = -127.657366478895 | etot = -101.797125728292 +237000 ekin = 15.0850886197599 | erot = 10.8875373781651 | epot = -127.711659913863 | etot = -101.739033915938 +238000 ekin = 15.1222712066963 | erot = 12.0017200983468 | epot = -127.784954181148 | etot = -100.660962876105 +239000 ekin = 15.513104649803 | erot = 12.9664032026763 | epot = -128.030344605472 | etot = -99.5508367529925 +240000 ekin = 15.6599113206585 | erot = 14.5571933869969 | epot = -128.497592836165 | etot = -98.2804881285095 +241000 ekin = 15.8824211506483 | erot = 15.651281118972 | epot = -129.031608518898 | etot = -97.4979062492773 +242000 ekin = 15.6531568614874 | erot = 17.9847188762554 | epot = -129.475118370063 | etot = -95.8372426323203 +243000 ekin = 16.4286752104464 | erot = 19.5815869009233 | epot = -129.76230861541 | etot = -93.7520465040398 +244000 ekin = 16.3394547967301 | erot = 18.1079320641236 | epot = -129.952517130133 | etot = -95.5051302692797 +245000 ekin = 16.8516652636708 | erot = 21.5084428396106 | epot = -130.042993898219 | etot = -91.682885794938 +246000 ekin = 16.2142794013674 | erot = 20.8328300526537 | epot = -129.969581269428 | etot = -92.9224718154072 +247000 ekin = 15.5351355380904 | erot = 20.3306492075571 | epot = -129.776080373296 | etot = -93.9102956276486 +248000 ekin = 15.5326999292253 | erot = 17.6264238370196 | epot = -129.380780641676 | etot = -96.2216568754307 +249000 ekin = 15.6005286569212 | erot = 14.6372790883696 | epot = -128.991620094036 | etot = -98.7538123487453 +250000 ekin = 15.3019907608705 | erot = 11.5707409659116 | epot = -128.572625786308 | etot = -101.699894059526 +251000 ekin = 14.8424008700845 | erot = 11.5409169047425 | epot = -128.171854875477 | etot = -101.78853710065 +252000 ekin = 14.0881811540469 | erot = 11.935280004933 | epot = -127.786643136826 | etot = -101.763181977847 +253000 ekin = 13.8077466967518 | erot = 11.3150182310599 | epot = -127.466234955236 | etot = -102.343470027424 +254000 ekin = 13.4909914927484 | erot = 11.5319845638397 | epot = -127.362543592254 | etot = -102.339567535666 +255000 ekin = 13.4805976507166 | erot = 11.0955784275857 | epot = -127.397885679708 | etot = -102.821709601406 +256000 ekin = 12.9589283730017 | erot = 12.2379211313913 | epot = -127.489056816356 | etot = -102.292207311963 +257000 ekin = 13.0137415076953 | erot = 11.311393697849 | epot = -127.55538811969 | etot = -103.230252914146 +258000 ekin = 13.5211917161104 | erot = 12.0930034020847 | epot = -127.692253608274 | etot = -102.078058490079 +259000 ekin = 12.6081394987907 | erot = 11.1354151842502 | epot = -127.694681242159 | etot = -103.951126559119 +260000 ekin = 12.0306126643581 | erot = 12.068165825136 | epot = -127.788007862018 | etot = -103.689229372524 +261000 ekin = 11.6712630028346 | erot = 13.0367693142806 | epot = -127.986436961488 | etot = -103.278404644373 +262000 ekin = 11.2413910262091 | erot = 15.7538484940495 | epot = -128.233173068364 | etot = -101.237933548105 +263000 ekin = 11.0950814602042 | erot = 14.7646358718688 | epot = -128.60471709289 | etot = -102.744999760817 +264000 ekin = 10.6119365875484 | erot = 14.4112072406074 | epot = -129.085734723212 | etot = -104.062590895057 +265000 ekin = 10.579570043137 | erot = 16.6560278073956 | epot = -129.542969866575 | etot = -102.307372016042 +266000 ekin = 10.5226588316929 | erot = 18.1113177730103 | epot = -129.974040564248 | etot = -101.340063959545 +267000 ekin = 10.4287003526946 | erot = 16.6877176268463 | epot = -130.344448562148 | etot = -103.228030582607 +268000 ekin = 10.5877901133481 | erot = 15.1656319049267 | epot = -130.637228764668 | etot = -104.883806746393 +269000 ekin = 10.9852811387162 | erot = 16.0320363782053 | epot = -130.794054516044 | etot = -103.776736999123 +270000 ekin = 10.5687078071281 | erot = 16.3743105362243 | epot = -130.736687898519 | etot = -103.793669555167 +271000 ekin = 9.99158423586208 | erot = 15.5228198989367 | epot = -130.512100405461 | etot = -104.997696270662 +272000 ekin = 9.60764690373856 | erot = 14.5365399404247 | epot = -130.052200944354 | etot = -105.908014100191 +273000 ekin = 9.88762102060522 | erot = 13.0362776194251 | epot = -129.564225107536 | etot = -106.640326467505 +274000 ekin = 9.61772274500435 | erot = 13.6398685548783 | epot = -128.999438249703 | etot = -105.74184694982 +275000 ekin = 8.94677992468543 | erot = 12.9556954902446 | epot = -128.332527547958 | etot = -106.430052133028 +276000 ekin = 8.3584335311715 | erot = 13.2017156118579 | epot = -127.585007462439 | etot = -106.02485831941 +277000 ekin = 7.94992551817686 | erot = 12.6842109215291 | epot = -126.918026716016 | etot = -106.28389027631 +278000 ekin = 7.76653215340282 | erot = 12.8531406595677 | epot = -126.484978021444 | etot = -105.865305208474 +279000 ekin = 7.78343352835109 | erot = 14.2332649072589 | epot = -126.253341481669 | etot = -104.236643046059 +280000 ekin = 7.35330887841251 | erot = 14.4673264755642 | epot = -126.163511871335 | etot = -104.342876517359 +281000 ekin = 7.85275326933405 | erot = 14.4133642805592 | epot = -126.259915794876 | etot = -103.993798244983 +282000 ekin = 7.59386790871773 | erot = 16.7968997525039 | epot = -126.548690416207 | etot = -102.157922754985 +283000 ekin = 7.35527594979652 | erot = 16.8857993661909 | epot = -127.193261985613 | etot = -102.952186669625 +284000 ekin = 7.23651097691633 | erot = 17.1029976769801 | epot = -127.931231477133 | etot = -103.591722823237 +285000 ekin = 7.0753360049638 | erot = 17.4467129189669 | epot = -128.607262305958 | etot = -104.085213382028 +286000 ekin = 7.32033319851606 | erot = 17.1633115529782 | epot = -129.218718145393 | etot = -104.735073393899 +287000 ekin = 7.72392787692494 | erot = 16.4914860614417 | epot = -129.660366098165 | etot = -105.444952159798 +288000 ekin = 7.8846803036883 | erot = 14.5346886015918 | epot = -129.959287943351 | etot = -107.539919038071 +289000 ekin = 8.15449180858513 | erot = 13.6497039151859 | epot = -130.191654559662 | etot = -108.387458835891 +290000 ekin = 8.57025733949944 | erot = 11.7337972051479 | epot = -130.427723013256 | etot = -110.123668468609 +291000 ekin = 8.84501371392035 | erot = 11.4464085433319 | epot = -130.776530031292 | etot = -110.48510777404 +292000 ekin = 8.92636761817405 | erot = 11.5339265052695 | epot = -131.116859081799 | etot = -110.656564958356 +293000 ekin = 9.4188092936266 | erot = 10.6139923438188 | epot = -131.543780424308 | etot = -111.510978786863 +294000 ekin = 10.0249117072521 | erot = 11.1467770825211 | epot = -131.989966720275 | etot = -110.818277930502 +295000 ekin = 11.083703631995 | erot = 11.4510452094844 | epot = -132.47789071003 | etot = -109.94314186855 +296000 ekin = 11.6146048856785 | erot = 12.6868535987442 | epot = -132.914414362187 | etot = -108.612955877764 +297000 ekin = 11.8951229320331 | erot = 15.2697825399351 | epot = -133.445892377813 | etot = -106.280986905844 +298000 ekin = 12.4531615126796 | erot = 14.3674160150298 | epot = -133.890492541549 | etot = -107.069915013839 +299000 ekin = 13.196907114984 | erot = 14.7373108470961 | epot = -134.149282525159 | etot = -106.215064563079 +300000 ekin = 13.552623655237 | erot = 13.6896560161013 | epot = -134.199981280003 | etot = -106.957701608665 +301000 ekin = 14.1630542484217 | erot = 10.9749158485264 | epot = -134.19176613126 | etot = -109.053796034312 +302000 ekin = 14.5195459532838 | erot = 12.7065564931488 | epot = -134.217142307031 | etot = -106.991039860598 +303000 ekin = 14.8150523928287 | erot = 10.7628758137702 | epot = -134.250982614669 | etot = -108.67305440807 +304000 ekin = 15.2660168979802 | erot = 10.1752335071963 | epot = -134.244526718419 | etot = -108.803276313243 +305000 ekin = 15.3860602604058 | erot = 9.45759816681305 | epot = -134.133567089515 | etot = -109.289908662296 +306000 ekin = 15.7237397758356 | erot = 9.50282910127752 | epot = -133.94876479662 | etot = -108.722195919507 +307000 ekin = 15.8174557813954 | erot = 11.0016238644609 | epot = -133.697557997488 | etot = -106.878478351632 +308000 ekin = 15.7527451080622 | erot = 12.1931354321227 | epot = -133.444465811955 | etot = -105.49858527177 +309000 ekin = 15.5388064000501 | erot = 12.0318704352104 | epot = -133.232790168995 | etot = -105.662113333734 +310000 ekin = 15.7333675389695 | erot = 14.1342950777931 | epot = -133.029366911719 | etot = -103.161704294957 +311000 ekin = 15.6009535545179 | erot = 13.6526892945678 | epot = -132.838604928597 | etot = -103.584962079511 +312000 ekin = 16.4800347752494 | erot = 13.2349274624762 | epot = -132.817445618549 | etot = -103.102483380823 +313000 ekin = 17.4513785144268 | erot = 14.0129598068591 | epot = -132.753954889153 | etot = -101.289616567867 +314000 ekin = 17.5025641492033 | erot = 11.1600773517397 | epot = -132.721561414482 | etot = -104.058919913539 +315000 ekin = 17.6215931043552 | erot = 11.6530322479369 | epot = -132.83607154178 | etot = -103.561446189488 +316000 ekin = 18.3077509852464 | erot = 11.24428551734 | epot = -132.825110613688 | etot = -103.273074111101 +317000 ekin = 18.6646687475733 | erot = 11.3949578332599 | epot = -132.726178400251 | etot = -102.666551819418 +318000 ekin = 19.0449374377506 | erot = 10.6811792225528 | epot = -132.596843958719 | etot = -102.870727298416 +319000 ekin = 19.4739615661041 | erot = 10.1061598868736 | epot = -132.560298222539 | etot = -102.980176769561 +320000 ekin = 20.0845500729367 | erot = 9.07620734375012 | epot = -132.537630592136 | etot = -103.376873175449 +321000 ekin = 20.3735677110338 | erot = 9.58107527158863 | epot = -132.71350033056 | etot = -102.758857347937 +322000 ekin = 20.6065517684778 | erot = 10.44869872965 | epot = -133.101486382927 | etot = -102.0462358848 +323000 ekin = 20.0755652693402 | erot = 10.5792774360325 | epot = -133.548872422721 | etot = -102.894029717349 +324000 ekin = 19.5470787180692 | erot = 12.2962131053578 | epot = -134.037163912753 | etot = -102.193872089326 +325000 ekin = 19.3574089759549 | erot = 13.9344512333194 | epot = -134.514099492223 | etot = -101.222239282949 +326000 ekin = 18.9578651565007 | erot = 14.0599792857494 | epot = -134.832879117041 | etot = -101.815034674791 +327000 ekin = 18.522430937646 | erot = 15.3237238200694 | epot = -135.011431120887 | etot = -101.165276363172 +328000 ekin = 18.0035567184584 | erot = 14.5279082328483 | epot = -134.974755880337 | etot = -102.44329092903 +329000 ekin = 18.0984071439777 | erot = 15.2396238227656 | epot = -134.609246027312 | etot = -101.271215060568 +330000 ekin = 17.7721143388229 | erot = 13.525941768538 | epot = -134.02382664847 | etot = -102.725770541109 +331000 ekin = 16.9269057974283 | erot = 14.114199498117 | epot = -133.337136919405 | etot = -102.29603162386 +332000 ekin = 16.2137199937952 | erot = 13.5614363871077 | epot = -132.597645626193 | etot = -102.822489245291 +333000 ekin = 15.9975416411886 | erot = 14.1394884933731 | epot = -132.115505382769 | etot = -101.978475248208 +334000 ekin = 15.7346050674188 | erot = 14.4036291079367 | epot = -131.728484776204 | etot = -101.590250600849 +335000 ekin = 14.8435293968564 | erot = 14.34943376694 | epot = -131.346268113982 | etot = -102.153304950185 +336000 ekin = 13.819255551257 | erot = 14.8950079117048 | epot = -131.007488904444 | etot = -102.293225441482 +337000 ekin = 14.256466480469 | erot = 14.0159412985296 | epot = -130.688449631731 | etot = -102.416041852733 +338000 ekin = 14.2560987451645 | erot = 12.7376885355493 | epot = -130.454049417339 | etot = -103.460262136625 +339000 ekin = 14.3621400404064 | erot = 14.439342349414 | epot = -130.394260932836 | etot = -101.592778543015 +340000 ekin = 14.6559878293539 | erot = 14.5595854991738 | epot = -130.334888999638 | etot = -101.11931567111 +341000 ekin = 14.7435791817685 | erot = 15.9322314960963 | epot = -130.388598855483 | etot = -99.7127881776182 +342000 ekin = 15.1053540532649 | erot = 15.5267560594305 | epot = -130.534881968785 | etot = -99.9027718560899 +343000 ekin = 14.8346227466266 | erot = 15.1410476661794 | epot = -130.670876299797 | etot = -100.695205886991 +344000 ekin = 15.3397947857358 | erot = 14.6689121103972 | epot = -130.597244811671 | etot = -100.588537915538 +345000 ekin = 15.5825050885072 | erot = 11.849389855145 | epot = -130.482878783265 | etot = -103.050983839613 +346000 ekin = 15.557081118346 | erot = 12.1818765032741 | epot = -130.483868170778 | etot = -102.744910549158 +347000 ekin = 15.7870950105621 | erot = 12.7946686661666 | epot = -130.422215262255 | etot = -101.840451585527 +348000 ekin = 15.5352792323484 | erot = 13.3447055882308 | epot = -130.353231427955 | etot = -101.473246607375 +349000 ekin = 15.7477186936883 | erot = 14.4233688591029 | epot = -130.329494194302 | etot = -100.158406641511 +350000 ekin = 15.6170178096528 | erot = 14.8151960388694 | epot = -130.17949072562 | etot = -99.747276877098 +351000 ekin = 15.0398392687342 | erot = 15.5254714523236 | epot = -130.080810023417 | etot = -99.5154993023593 +352000 ekin = 14.6968059907976 | erot = 14.4538420025754 | epot = -129.97104832481 | etot = -100.820400331437 +353000 ekin = 14.1112287219651 | erot = 15.2115201534876 | epot = -129.83422590312 | etot = -100.511477027668 +354000 ekin = 13.8771677291463 | erot = 13.4124042697973 | epot = -129.753540110039 | etot = -102.463968111095 +355000 ekin = 13.7170691451417 | erot = 14.3544061195803 | epot = -129.751545876385 | etot = -101.680070611663 +356000 ekin = 13.4694668767048 | erot = 16.133528389581 | epot = -129.824882831913 | etot = -100.221887565627 +357000 ekin = 13.2929931449396 | erot = 16.4038366946648 | epot = -129.876709339247 | etot = -100.179879499643 +358000 ekin = 13.1750980708733 | erot = 17.3241105026107 | epot = -129.989834282264 | etot = -99.4906257087797 +359000 ekin = 13.380329272499 | erot = 19.6824191986732 | epot = -129.988552013529 | etot = -96.9258035423572 +360000 ekin = 13.4193225479689 | erot = 19.2098458345074 | epot = -129.914085935484 | etot = -97.2849175530075 +361000 ekin = 13.1014802992557 | erot = 19.5139031846452 | epot = -129.642748133153 | etot = -97.0273646492518 +362000 ekin = 13.3388646183525 | erot = 17.446873022162 | epot = -129.271499027633 | etot = -98.4857613871179 +363000 ekin = 14.7993334309696 | erot = 17.4970048461568 | epot = -128.636528824995 | etot = -96.3401905478691 +364000 ekin = 15.2510007602818 | erot = 16.7004926087045 | epot = -127.884102298463 | etot = -95.9326089294769 +365000 ekin = 16.0551556298892 | erot = 13.1331682140255 | epot = -127.106944773085 | etot = -97.9186209291702 +366000 ekin = 16.6135251477317 | erot = 10.7882784823258 | epot = -126.481864876555 | etot = -99.0800612464979 +367000 ekin = 17.2397770838844 | erot = 9.07697469116899 | epot = -125.869491600361 | etot = -99.5527398253073 +368000 ekin = 18.2647562627396 | erot = 8.83837372160177 | epot = -125.609398383494 | etot = -98.5062683991522 +369000 ekin = 19.6983956101792 | erot = 9.59177541868033 | epot = -125.74626802455 | etot = -96.4560969956904 +370000 ekin = 19.5709154020794 | erot = 8.91092874647536 | epot = -126.152873219342 | etot = -97.6710290707868 +371000 ekin = 18.8989004192531 | erot = 8.77992407799205 | epot = -126.728037482638 | etot = -99.0492129853924 +372000 ekin = 19.2813162804943 | erot = 10.0479492696922 | epot = -127.425754042496 | etot = -98.096488492309 +373000 ekin = 19.0086401168253 | erot = 10.1075091531877 | epot = -128.182979400039 | etot = -99.0668301300256 +374000 ekin = 19.4563014103425 | erot = 11.7647123799523 | epot = -128.910763698769 | etot = -97.6897499084737 +375000 ekin = 19.6239136950702 | erot = 13.1082491418006 | epot = -129.652938836285 | etot = -96.9207759994137 +376000 ekin = 19.0831811879331 | erot = 13.5410920095561 | epot = -130.604369980802 | etot = -97.9800967833132 +377000 ekin = 18.9430611051657 | erot = 15.4046155861757 | epot = -131.433252086557 | etot = -97.0855753952154 +378000 ekin = 18.4535587013679 | erot = 17.0768375430874 | epot = -132.074544242454 | etot = -96.5441479979988 +379000 ekin = 18.8502578619275 | erot = 17.0886051901337 | epot = -132.576199310533 | etot = -96.6373362584714 +380000 ekin = 19.475671525711 | erot = 17.425300301321 | epot = -132.839195209695 | etot = -95.9382233826627 +381000 ekin = 19.4174760667093 | erot = 16.919974731311 | epot = -132.976364420012 | etot = -96.638913621992 +382000 ekin = 19.1025374334182 | erot = 17.1130645388703 | epot = -132.829331451385 | etot = -96.6137294790962 +383000 ekin = 18.9362566793884 | erot = 17.3266414908685 | epot = -132.614748834884 | etot = -96.3518506646272 +384000 ekin = 18.7506243498791 | erot = 16.6762466864349 | epot = -132.283835208144 | etot = -96.8569641718296 +385000 ekin = 18.0674119365431 | erot = 15.5457529470262 | epot = -131.967883677018 | etot = -98.3547187934491 +386000 ekin = 17.7765715680376 | erot = 15.4653584270643 | epot = -131.931173947405 | etot = -98.689243952303 +387000 ekin = 17.5922997105643 | erot = 15.4866263147305 | epot = -131.962114117862 | etot = -98.8831880925669 +388000 ekin = 17.1354877146972 | erot = 14.6908885713179 | epot = -132.154913188456 | etot = -100.32853690244 +389000 ekin = 17.2978672800278 | erot = 14.3323941781807 | epot = -132.579373908437 | etot = -100.949112450229 +390000 ekin = 16.6548471381054 | erot = 14.4389161904763 | epot = -133.117852071241 | etot = -102.02408874266 +391000 ekin = 16.4991198143141 | erot = 15.6371247388717 | epot = -133.74702014809 | etot = -101.610775594904 +392000 ekin = 16.4281265667573 | erot = 15.2805744092357 | epot = -134.285663015389 | etot = -102.576962039396 +393000 ekin = 16.5088678003344 | erot = 14.6374026351446 | epot = -134.823632354354 | etot = -103.677361918875 +394000 ekin = 16.8667186647237 | erot = 14.4902912223106 | epot = -135.212337585278 | etot = -103.855327698243 +395000 ekin = 17.2109177950877 | erot = 13.0237509296312 | epot = -135.433194422107 | etot = -105.198525697388 +396000 ekin = 17.5831681572179 | erot = 13.0674839764192 | epot = -135.5411310502 | etot = -104.890478916563 +397000 ekin = 18.3467734506846 | erot = 12.3568347780265 | epot = -135.692051757534 | etot = -104.988443528823 +398000 ekin = 18.6260075083868 | erot = 11.5676720862242 | epot = -135.8484417868 | etot = -105.654762192189 +399000 ekin = 18.4927959871705 | erot = 9.61204888160112 | epot = -136.029564032426 | etot = -107.924719163654 +400000 ekin = 18.6435149197571 | erot = 9.559059652791 | epot = -136.063512666361 | etot = -107.860938093813 +401000 ekin = 18.495036639322 | erot = 8.81910426702044 | epot = -135.969397453423 | etot = -108.655256547081 +402000 ekin = 18.0973102085887 | erot = 9.21770434744583 | epot = -135.826258341845 | etot = -108.51124378581 +403000 ekin = 18.0427323472422 | erot = 10.5190252323493 | epot = -135.753331828009 | etot = -107.191574248417 +404000 ekin = 17.5776474210726 | erot = 9.98443155942648 | epot = -135.626108875126 | etot = -108.064029894627 +405000 ekin = 17.708707354373 | erot = 9.34584279346648 | epot = -135.363640656308 | etot = -108.309090508469 +406000 ekin = 17.2396707705326 | erot = 8.90477999440435 | epot = -135.2384727154 | etot = -109.094021950463 +407000 ekin = 17.7583314057474 | erot = 10.2665550367714 | epot = -135.16419443924 | etot = -107.139307996721 +408000 ekin = 16.6497478599537 | erot = 10.611196757942 | epot = -135.101475998093 | etot = -107.840531380197 +409000 ekin = 16.942845841028 | erot = 10.4168945438759 | epot = -135.194509236814 | etot = -107.83476885191 +410000 ekin = 16.4881349577911 | erot = 12.0730971512869 | epot = -135.351255421276 | etot = -106.790023312198 +411000 ekin = 16.1554736030566 | erot = 14.3298422267912 | epot = -135.479919148327 | etot = -104.994603318479 +412000 ekin = 16.5857499566834 | erot = 13.4737312711743 | epot = -135.584889444117 | etot = -105.525408216259 +413000 ekin = 16.9229179279286 | erot = 13.6039157859352 | epot = -135.514436450931 | etot = -104.987602737067 +414000 ekin = 16.5314068368499 | erot = 15.4040344847393 | epot = -135.352428551428 | etot = -103.416987229839 +415000 ekin = 16.1459888084541 | erot = 15.1961034970421 | epot = -135.089001803045 | etot = -103.746909497549 +416000 ekin = 16.0594536949154 | erot = 15.1002331509048 | epot = -134.764864008918 | etot = -103.605177163097 +417000 ekin = 15.6980662646932 | erot = 15.0388392647989 | epot = -134.315494988363 | etot = -103.578589458871 +418000 ekin = 14.8009500438545 | erot = 14.6697393541096 | epot = -133.903967690311 | etot = -104.433278292347 +419000 ekin = 14.6357923304129 | erot = 13.2510064578586 | epot = -133.488837449519 | etot = -105.602038661248 +420000 ekin = 13.7797138062255 | erot = 13.6736426456043 | epot = -133.082126294055 | etot = -105.628769842225 +421000 ekin = 12.919024364293 | erot = 14.4142500849553 | epot = -132.771092930571 | etot = -105.437818481323 +422000 ekin = 12.4606284745775 | erot = 13.6365236121425 | epot = -132.493275384809 | etot = -106.396123298089 +423000 ekin = 12.2948098735175 | erot = 15.893052207907 | epot = -132.380013343043 | etot = -104.192151261619 +424000 ekin = 11.745927681356 | erot = 17.5335098604016 | epot = -132.424796646041 | etot = -103.145359104284 +425000 ekin = 12.0006262659262 | erot = 15.539973283722 | epot = -132.540653755033 | etot = -105.000054205384 +426000 ekin = 11.8843491709195 | erot = 16.7940075159323 | epot = -132.662628106265 | etot = -103.984271419413 +427000 ekin = 11.3591082759808 | erot = 17.0425126325344 | epot = -132.894706769785 | etot = -104.49308586127 +428000 ekin = 10.74405872772 | erot = 18.3249469758695 | epot = -133.166202813839 | etot = -104.097197110249 +429000 ekin = 10.7706487509066 | erot = 17.6551088604746 | epot = -133.358870523568 | etot = -104.933112912187 +430000 ekin = 10.6474001981849 | erot = 18.596041889709 | epot = -133.511953764021 | etot = -104.268511676127 +431000 ekin = 11.1157718416981 | erot = 20.5642690531762 | epot = -133.457724392349 | etot = -101.777683497475 +432000 ekin = 10.9588563257813 | erot = 18.6638268050758 | epot = -133.288845550957 | etot = -103.6661624201 +433000 ekin = 11.6770191364917 | erot = 16.4659565290407 | epot = -133.019945473853 | etot = -104.87696980832 +434000 ekin = 12.1024379349047 | erot = 16.0016819384212 | epot = -132.762722000371 | etot = -104.658602127045 +435000 ekin = 12.349281362769 | erot = 13.3785279839521 | epot = -132.604369715003 | etot = -106.876560368282 +436000 ekin = 13.1471833683191 | erot = 13.9173006161182 | epot = -132.562594724265 | etot = -105.498110739827 +437000 ekin = 13.6350491625079 | erot = 13.1122068961503 | epot = -132.517452891629 | etot = -105.770196832971 +438000 ekin = 13.6930952898924 | erot = 14.2359944827941 | epot = -132.455362578639 | etot = -104.526272805953 +439000 ekin = 13.8605718764543 | erot = 13.5844935351474 | epot = -132.383154183074 | etot = -104.938088771472 +440000 ekin = 13.6442811020083 | erot = 14.4808963859129 | epot = -132.383844089461 | etot = -104.25866660154 +441000 ekin = 13.5515648121245 | erot = 13.0785991097761 | epot = -132.396376591798 | etot = -105.766212669898 +442000 ekin = 14.1256921745767 | erot = 12.4782565032754 | epot = -132.547264323122 | etot = -105.94331564527 +443000 ekin = 14.5691691188627 | erot = 13.8774098742386 | epot = -132.720623905077 | etot = -104.274044911975 +444000 ekin = 14.7351369676478 | erot = 14.3470950238126 | epot = -132.866409443678 | etot = -103.784177452217 +445000 ekin = 14.9644282174562 | erot = 15.6053547547498 | epot = -132.805608746253 | etot = -102.235825774047 +446000 ekin = 15.0045450016756 | erot = 13.6477020624871 | epot = -132.65253892759 | etot = -104.000291863427 +447000 ekin = 14.3245041504183 | erot = 13.6106925210228 | epot = -132.439878435946 | etot = -104.504681764505 +448000 ekin = 14.233916528542 | erot = 12.3909865857314 | epot = -132.243474706559 | etot = -105.618571592286 +449000 ekin = 14.1398313922663 | erot = 12.2685893909668 | epot = -132.06378980736 | etot = -105.655369024127 +450000 ekin = 13.4904273032194 | erot = 12.3330756316191 | epot = -131.830755010798 | etot = -106.00725207596 +451000 ekin = 13.300341297742 | erot = 11.1345212763943 | epot = -131.438716026705 | etot = -107.003853452569 +452000 ekin = 13.1916656544132 | erot = 12.0107960818815 | epot = -131.06562936513 | etot = -105.863167628836 +453000 ekin = 13.6470034210578 | erot = 11.3478854304713 | epot = -130.666197429497 | etot = -105.671308577968 +454000 ekin = 13.7514576509104 | erot = 11.0422941308611 | epot = -130.279471820623 | etot = -105.485720038851 +455000 ekin = 13.6427936386073 | erot = 10.6725549566639 | epot = -130.084596778391 | etot = -105.769248183119 +456000 ekin = 13.0332807830664 | erot = 11.1448945005553 | epot = -130.006108312447 | etot = -105.827933028825 +457000 ekin = 12.6888308068745 | erot = 11.996417916709 | epot = -129.866026242229 | etot = -105.180777518646 +458000 ekin = 12.2236956230155 | erot = 11.9723258535854 | epot = -129.822007447389 | etot = -105.625985970788 +459000 ekin = 12.4187372424446 | erot = 12.2448106818498 | epot = -130.011349416051 | etot = -105.347801491757 +460000 ekin = 12.3181219588596 | erot = 13.6300348406456 | epot = -130.301233711192 | etot = -104.353076911686 +461000 ekin = 13.0224185496646 | erot = 12.4015946976694 | epot = -130.754682803086 | etot = -105.330669555752 +462000 ekin = 13.8272851866575 | erot = 13.7167043927439 | epot = -131.088410073843 | etot = -103.544420494441 +463000 ekin = 14.233581499904 | erot = 12.5329824172969 | epot = -131.331794671857 | etot = -104.565230754656 +464000 ekin = 14.1261800982275 | erot = 13.9303608372166 | epot = -131.548600987817 | etot = -103.492060052373 +465000 ekin = 14.1255464940624 | erot = 13.3900400807099 | epot = -131.630321080862 | etot = -104.114734506089 +466000 ekin = 13.8228140080026 | erot = 12.5884468885677 | epot = -131.60685460129 | etot = -105.195593704719 +467000 ekin = 13.9322919754765 | erot = 13.4312985643275 | epot = -131.680549012765 | etot = -104.316958472961 +468000 ekin = 14.3853651937711 | erot = 12.6461801454634 | epot = -131.625011265765 | etot = -104.59346592653 +469000 ekin = 14.5533304292821 | erot = 16.0723443902969 | epot = -131.418212758337 | etot = -100.792537938758 +470000 ekin = 15.0840954556285 | erot = 16.222522877142 | epot = -131.148990199381 | etot = -99.8423718666102 +471000 ekin = 14.4219777322226 | erot = 15.8873237998424 | epot = -130.678043003916 | etot = -100.368741471851 +472000 ekin = 14.435030670305 | erot = 15.671788565829 | epot = -130.139079955408 | etot = -100.032260719274 +473000 ekin = 13.906204124583 | erot = 15.638897325228 | epot = -129.77698458443 | etot = -100.231883134619 +474000 ekin = 13.6024483079048 | erot = 14.9117660516568 | epot = -129.455404640313 | etot = -100.941190280752 +475000 ekin = 12.824122130844 | erot = 15.5367178310513 | epot = -129.246309588152 | etot = -100.885469626257 +476000 ekin = 12.9055013167445 | erot = 14.6727742202391 | epot = -129.302333908223 | etot = -101.72405837124 +477000 ekin = 12.7196731835606 | erot = 14.3993459723445 | epot = -129.64652145757 | etot = -102.527502301665 +478000 ekin = 13.3386835875674 | erot = 14.5179440867012 | epot = -130.153117698304 | etot = -102.296490024035 +479000 ekin = 13.8396392901302 | erot = 13.6621367485581 | epot = -130.781114095862 | etot = -103.279338057174 +480000 ekin = 14.2724362045435 | erot = 15.784109317918 | epot = -131.413694225648 | etot = -101.357148703186 +481000 ekin = 14.0102282052329 | erot = 16.0578586490324 | epot = -131.929137624341 | etot = -101.861050770076 +482000 ekin = 14.0956208717202 | erot = 15.8675233063324 | epot = -132.167277100212 | etot = -102.204132922159 +483000 ekin = 13.8372321085018 | erot = 14.5340925107821 | epot = -132.001986789449 | etot = -103.630662170165 +484000 ekin = 13.4224547855769 | erot = 11.9661360017051 | epot = -131.683314721398 | etot = -106.294723934116 +485000 ekin = 13.1373330656359 | erot = 11.3254954130182 | epot = -131.289318850469 | etot = -106.826490371815 +486000 ekin = 13.905837100344 | erot = 12.1980994310324 | epot = -130.930010356581 | etot = -104.826073825204 +487000 ekin = 13.2698534777382 | erot = 11.8745698433001 | epot = -130.5624327701 | etot = -105.418009449061 +488000 ekin = 12.9434697199259 | erot = 12.0293958304853 | epot = -130.209265396125 | etot = -105.236399845714 +489000 ekin = 12.5721899198871 | erot = 8.47459617531023 | epot = -129.953831166846 | etot = -108.907045071649 +490000 ekin = 12.3390702542933 | erot = 7.86378661329589 | epot = -129.753215573881 | etot = -109.550358706292 +491000 ekin = 11.9624599841506 | erot = 8.41735013444669 | epot = -129.506172001993 | etot = -109.126361883396 +492000 ekin = 11.7077910623616 | erot = 9.63580876658954 | epot = -129.43578091039 | etot = -108.092181081439 +493000 ekin = 11.1244386116376 | erot = 11.4939505930869 | epot = -129.383239390152 | etot = -106.764850185427 +494000 ekin = 11.0781415353741 | erot = 13.0857204067954 | epot = -129.404483774133 | etot = -105.240621831963 +495000 ekin = 11.4990453516689 | erot = 14.0188122780217 | epot = -129.557836878698 | etot = -104.039979249008 +496000 ekin = 11.5056539707761 | erot = 12.8857921899793 | epot = -129.825905288658 | etot = -105.434459127903 +497000 ekin = 11.33134224258 | erot = 13.2836312713858 | epot = -130.109579120835 | etot = -105.494605606869 +498000 ekin = 11.4981547815264 | erot = 15.3140349034712 | epot = -130.559763793736 | etot = -103.747574108738 +499000 ekin = 11.1599160547319 | erot = 14.6965934583534 | epot = -131.023052476114 | etot = -105.166542963029 +500000 ekin = 10.7780642831738 | erot = 15.7901919369947 | epot = -131.533138574135 | etot = -104.964882353967 +501000 ekin = 10.720403632948 | erot = 14.8758201582326 | epot = -132.030158305869 | etot = -106.433934514688 +502000 ekin = 10.9110010846821 | erot = 16.0790893187808 | epot = -132.428098038251 | etot = -105.438007634788 +503000 ekin = 10.9881321156139 | erot = 18.4086921037074 | epot = -132.690429019574 | etot = -103.293604800253 +504000 ekin = 11.2747688970756 | erot = 18.3069766546834 | epot = -132.868714178775 | etot = -103.286968627016 +505000 ekin = 11.0647415890157 | erot = 16.9097240173448 | epot = -132.895739990367 | etot = -104.921274384007 +506000 ekin = 11.7075716116498 | erot = 15.491840602935 | epot = -132.740532250649 | etot = -105.541120036064 +507000 ekin = 11.3011932151634 | erot = 15.9113427794058 | epot = -132.415188396473 | etot = -105.202652401904 +508000 ekin = 11.6967952061443 | erot = 14.7240977646156 | epot = -131.952406046646 | etot = -105.531513075886 +509000 ekin = 11.6315150466958 | erot = 13.5300219702026 | epot = -131.434217700445 | etot = -106.272680683546 +510000 ekin = 12.2520798346389 | erot = 11.1506231276725 | epot = -130.950401471758 | etot = -107.547698509446 +511000 ekin = 12.5036986807164 | erot = 11.0966142079411 | epot = -130.612066388725 | etot = -107.011753500067 +512000 ekin = 12.3982520931714 | erot = 11.1407951595418 | epot = -130.506298860028 | etot = -106.967251607315 +513000 ekin = 11.8503807436704 | erot = 10.6395006743577 | epot = -130.62994085624 | etot = -108.140059438211 +514000 ekin = 11.6931801130336 | erot = 10.0284485074895 | epot = -131.026141821515 | etot = -109.304513200992 +515000 ekin = 11.7542279720105 | erot = 9.99471209356388 | epot = -131.61924379854 | etot = -109.870303732966 +516000 ekin = 11.4577827917683 | erot = 9.46971305059919 | epot = -132.261609421054 | etot = -111.334113578686 +517000 ekin = 11.2718685099608 | erot = 8.19398630894372 | epot = -132.791968639562 | etot = -113.326113820658 +518000 ekin = 11.3016092575651 | erot = 10.2172039155432 | epot = -133.256960381085 | etot = -111.738147207976 +519000 ekin = 11.3134437464979 | erot = 9.77961157844874 | epot = -133.703814863063 | etot = -112.610759538116 +520000 ekin = 11.9401995794921 | erot = 9.94217963136258 | epot = -134.138670478908 | etot = -112.256291268053 +521000 ekin = 11.6110284291038 | erot = 10.4252254290505 | epot = -134.523960362929 | etot = -112.487706504775 +522000 ekin = 11.7583420057528 | erot = 10.5600256573471 | epot = -134.902954163118 | etot = -112.584586500018 +523000 ekin = 12.2195814890805 | erot = 10.484479844249 | epot = -135.099883008383 | etot = -112.395821675053 +524000 ekin = 12.536206091596 | erot = 10.2464120884985 | epot = -135.197150509169 | etot = -112.414532329075 +525000 ekin = 12.7695180124394 | erot = 12.830924120624 | epot = -135.181443853743 | etot = -109.581001720679 +526000 ekin = 13.4914714182443 | erot = 13.3323995889542 | epot = -134.989013161967 | etot = -108.165142154768 +527000 ekin = 13.6339858533173 | erot = 14.1143226731303 | epot = -134.603919851952 | etot = -106.855611325504 +528000 ekin = 13.9871131035254 | erot = 13.4790195739988 | epot = -134.158105371852 | etot = -106.691972694328 +529000 ekin = 13.6676266211537 | erot = 13.2846277161303 | epot = -133.587001654026 | etot = -106.634747316742 +530000 ekin = 13.8931133897467 | erot = 11.6197807566239 | epot = -132.893711115648 | etot = -107.380816969277 +531000 ekin = 13.1581397494984 | erot = 10.5027113889053 | epot = -132.366500286018 | etot = -108.705649147614 +532000 ekin = 13.0159641084816 | erot = 9.74741653324235 | epot = -132.024821707355 | etot = -109.261441065631 +533000 ekin = 12.7093786848764 | erot = 11.1416896656569 | epot = -131.697717778404 | etot = -107.84664942787 +534000 ekin = 13.1731011809403 | erot = 11.234780019293 | epot = -131.512303718956 | etot = -107.104422518723 +535000 ekin = 12.2968228666283 | erot = 11.4846073479047 | epot = -131.474751059282 | etot = -107.693320844749 +536000 ekin = 11.5423021442201 | erot = 13.2447755418492 | epot = -131.50032350842 | etot = -106.713245822351 +537000 ekin = 11.2051679081485 | erot = 13.3250331992255 | epot = -131.521899174971 | etot = -106.991698067597 +538000 ekin = 10.5294344085608 | erot = 14.7761967332319 | epot = -131.383857857022 | etot = -106.078226715229 +539000 ekin = 10.185806871544 | erot = 15.4028825102826 | epot = -131.074787080495 | etot = -105.486097698668 +540000 ekin = 9.43449944911005 | erot = 16.5592825971122 | epot = -130.579041867527 | etot = -104.585259821305 +541000 ekin = 8.78189284925949 | erot = 16.499053893454 | epot = -129.848069059872 | etot = -104.567122317159 +542000 ekin = 8.57200654572226 | erot = 13.9898084335997 | epot = -128.994341371238 | etot = -106.432526391916 +543000 ekin = 8.48555433974962 | erot = 11.975315234089 | epot = -127.987968360581 | etot = -107.527098786742 +544000 ekin = 7.96647321950487 | erot = 11.2184967506479 | epot = -127.002534367986 | etot = -107.817564397833 +545000 ekin = 7.66004105211321 | erot = 10.7080025987845 | epot = -126.130595958291 | etot = -107.762552307393 +546000 ekin = 7.06613495262288 | erot = 9.6002881909899 | epot = -125.557639605507 | etot = -108.891216461894 +547000 ekin = 7.36411379188746 | erot = 8.5798098555711 | epot = -125.534102025062 | etot = -109.590178377603 +548000 ekin = 7.67836324990163 | erot = 10.4827717354784 | epot = -125.855244036483 | etot = -107.694109051103 +549000 ekin = 7.53512550399845 | erot = 11.187359733996 | epot = -126.364806908004 | etot = -107.64232167001 +550000 ekin = 7.86533308362698 | erot = 12.3828037628687 | epot = -127.001709461581 | etot = -106.753572615086 +551000 ekin = 8.2919003989052 | erot = 14.6756554271348 | epot = -127.700019966059 | etot = -104.732464140019 +552000 ekin = 9.12142958179215 | erot = 15.3500028547346 | epot = -128.331143583993 | etot = -103.859711147467 +553000 ekin = 9.28716397081024 | erot = 14.7937796025153 | epot = -128.943798064185 | etot = -104.862854490859 +554000 ekin = 9.60827102742978 | erot = 14.5542827554277 | epot = -129.315782051341 | etot = -105.153228268484 +555000 ekin = 9.75156872107715 | erot = 13.7256451762815 | epot = -129.402138106003 | etot = -105.924924208644 +556000 ekin = 10.591262420886 | erot = 14.1011153234612 | epot = -129.339658998616 | etot = -104.647281254269 +557000 ekin = 11.0661812655726 | erot = 14.5765059160724 | epot = -129.157158809594 | etot = -103.514471627949 +558000 ekin = 11.9848375025011 | erot = 15.6316594136391 | epot = -128.917135875743 | etot = -101.300638959602 +559000 ekin = 12.4984336945226 | erot = 15.4984434935456 | epot = -128.511580820598 | etot = -100.51470363253 +560000 ekin = 12.7125630744296 | erot = 14.2557121467619 | epot = -128.104959570362 | etot = -101.136684349171 +561000 ekin = 13.0021457709909 | erot = 14.2140861936463 | epot = -127.967258289089 | etot = -100.751026324452 +562000 ekin = 12.9111077378043 | erot = 14.5809064217209 | epot = -127.853767783697 | etot = -100.361753624171 +563000 ekin = 12.8539990412072 | erot = 14.3589235788587 | epot = -127.869234305675 | etot = -100.656311685609 +564000 ekin = 13.6377557966074 | erot = 12.5940313423354 | epot = -128.066659471603 | etot = -101.834872332661 +565000 ekin = 13.7859200073662 | erot = 13.1002138307723 | epot = -128.411125869716 | etot = -101.524992031578 +566000 ekin = 14.3793917966067 | erot = 14.7163468779501 | epot = -128.789096622906 | etot = -99.6933579483494 +567000 ekin = 14.5329135783505 | erot = 15.8458849175852 | epot = -129.174356602354 | etot = -98.7955581064185 +568000 ekin = 15.0126672916507 | erot = 16.3995947000213 | epot = -129.488105101221 | etot = -98.0758431095491 +569000 ekin = 15.4823990471097 | erot = 15.1400173282169 | epot = -129.721190178973 | etot = -99.0987738036465 +570000 ekin = 15.2652432676604 | erot = 14.0400444480291 | epot = -129.663603273428 | etot = -100.358315557738 +571000 ekin = 15.1960180928438 | erot = 15.2333113599558 | epot = -129.285234325386 | etot = -98.8559048725867 +572000 ekin = 14.2244862323778 | erot = 15.3588426722882 | epot = -128.691549749642 | etot = -99.1082208449758 +573000 ekin = 14.3247255314221 | erot = 15.2838217371065 | epot = -127.915895939713 | etot = -98.3073486711846 +574000 ekin = 13.8328485668081 | erot = 16.0911195322339 | epot = -127.259258688926 | etot = -97.3352905898843 +575000 ekin = 12.2894285073784 | erot = 14.0030483890098 | epot = -126.752490227254 | etot = -100.460013330866 +576000 ekin = 12.675092902127 | erot = 13.875494112131 | epot = -126.443913021454 | etot = -99.8933260071956 +577000 ekin = 12.8302006347986 | erot = 13.5566542600766 | epot = -126.229749925447 | etot = -99.8428950305716 +578000 ekin = 12.3973073325353 | erot = 13.367501392846 | epot = -125.944425149808 | etot = -100.179616424427 +579000 ekin = 12.4969856893803 | erot = 13.2211553313989 | epot = -125.639620042896 | etot = -99.9214790221165 +580000 ekin = 12.2171822571891 | erot = 13.6186421452794 | epot = -125.360378762533 | etot = -99.524554360064 +581000 ekin = 12.2252107821838 | erot = 13.688527688114 | epot = -125.066396673108 | etot = -99.15265820281 +582000 ekin = 12.5438750562638 | erot = 14.1768715313422 | epot = -124.698785826033 | etot = -97.9780392384274 +583000 ekin = 12.5380750747106 | erot = 14.5001920749132 | epot = -124.392003106806 | etot = -97.3537359571822 +584000 ekin = 12.3406221559926 | erot = 15.3339504928243 | epot = -124.287586528117 | etot = -96.6130138792997 +585000 ekin = 12.3990757906099 | erot = 15.8020458644105 | epot = -124.119365581542 | etot = -95.9182439265215 +586000 ekin = 12.1190359199953 | erot = 14.1845434930415 | epot = -124.012210724038 | etot = -97.7086313110016 +587000 ekin = 12.3583734147512 | erot = 12.6837508331823 | epot = -124.019651244371 | etot = -98.9775269964375 +588000 ekin = 12.1093370015091 | erot = 12.224929613342 | epot = -124.009485650513 | etot = -99.6752190356617 +589000 ekin = 12.7058628422607 | erot = 12.6755414025477 | epot = -124.146501688458 | etot = -98.7650974436494 +590000 ekin = 13.5724385310838 | erot = 11.6851077070925 | epot = -124.469602180811 | etot = -99.2120559426343 +591000 ekin = 13.9648833175222 | erot = 11.7829550620435 | epot = -124.977098177567 | etot = -99.229259798001 +592000 ekin = 14.4468708943991 | erot = 10.4693339695267 | epot = -125.37966268423 | etot = -100.463457820304 +593000 ekin = 14.2853778011465 | erot = 10.6838640494361 | epot = -125.899049747802 | etot = -100.929807897219 +594000 ekin = 14.2484623315 | erot = 11.3956366286547 | epot = -126.563145974947 | etot = -100.919047014793 +595000 ekin = 14.5432468578032 | erot = 11.5096332395875 | epot = -127.31254003686 | etot = -101.259659939469 +596000 ekin = 15.7004738515543 | erot = 13.9287180268694 | epot = -128.285375863105 | etot = -98.6561839846811 +597000 ekin = 15.9594818135511 | erot = 16.6195679021881 | epot = -129.261139197126 | etot = -96.682089481387 +598000 ekin = 15.688947247649 | erot = 17.7915161364841 | epot = -130.157771281092 | etot = -96.6773078969585 +599000 ekin = 15.3794249114834 | erot = 15.7367004273062 | epot = -130.695250974136 | etot = -99.5791256353462 +600000 ekin = 14.9121548743718 | erot = 17.8944679163932 | epot = -130.884266476227 | etot = -98.0776436854616 +601000 ekin = 14.5733848977638 | erot = 16.7424040931935 | epot = -130.766918234694 | etot = -99.451129243737 +602000 ekin = 14.0065213221307 | erot = 16.001016861689 | epot = -130.525185821509 | etot = -100.517647637689 +603000 ekin = 13.1967928818603 | erot = 16.4154887990088 | epot = -130.236290569545 | etot = -100.624008888676 +604000 ekin = 12.3311914650794 | erot = 15.6969694775336 | epot = -129.841852174415 | etot = -101.813691231802 +605000 ekin = 12.0612301148609 | erot = 19.0702073568416 | epot = -129.265530748919 | etot = -98.1340932772164 +606000 ekin = 11.588475893498 | erot = 18.6236027196818 | epot = -128.561179687128 | etot = -98.349101073948 +607000 ekin = 11.7321101978434 | erot = 16.9146116711412 | epot = -127.723815602833 | etot = -99.0770937338486 +608000 ekin = 11.3658517138785 | erot = 17.8261844157427 | epot = -126.863647516403 | etot = -97.6716113867816 +609000 ekin = 10.6556809697065 | erot = 20.6644350673316 | epot = -125.950421629035 | etot = -94.6303055919974 +610000 ekin = 10.7853361626725 | erot = 21.6050204002385 | epot = -125.00400963072 | etot = -92.6136530678089 +611000 ekin = 11.1706200435126 | erot = 21.0454340328635 | epot = -124.143633036291 | etot = -91.9275789599151 +612000 ekin = 11.7961607726653 | erot = 19.8808360682819 | epot = -123.303763137073 | etot = -91.6267662961261 +613000 ekin = 12.2790441909626 | erot = 18.1523884321779 | epot = -122.55853939467 | etot = -92.1271067715296 +614000 ekin = 12.3418202948158 | erot = 16.0522193746511 | epot = -122.154911138626 | etot = -93.7608714691587 +615000 ekin = 13.0138767109882 | erot = 15.7976520852059 | epot = -122.104539054864 | etot = -93.2930102586696 +616000 ekin = 13.1684757155919 | erot = 14.2607383451312 | epot = -122.282441526308 | etot = -94.8532274655853 +617000 ekin = 13.6404132275008 | erot = 11.794659359218 | epot = -122.517742746132 | etot = -97.0826701594137 +618000 ekin = 13.6659084124786 | erot = 11.759331412587 | epot = -123.061651867184 | etot = -97.6364120421179 +619000 ekin = 14.6065145093282 | erot = 14.7511017433686 | epot = -123.748631170987 | etot = -94.3910149182907 +620000 ekin = 15.50054373939 | erot = 16.0987287820653 | epot = -124.593446193433 | etot = -92.9941736719774 +621000 ekin = 16.3423395899253 | erot = 16.5059806267673 | epot = -125.362014843738 | etot = -92.513694627045 +622000 ekin = 16.5005311105408 | erot = 17.6619817448939 | epot = -126.010027927038 | etot = -91.8475150716028 +623000 ekin = 16.9173697080473 | erot = 16.9196411258518 | epot = -126.526201775063 | etot = -92.6891909411641 +624000 ekin = 16.8630691072179 | erot = 16.4004847277849 | epot = -126.768008337096 | etot = -93.5044545020931 +625000 ekin = 17.4512664612524 | erot = 16.0587940917397 | epot = -126.935422339869 | etot = -93.4253617868772 +626000 ekin = 17.2936665728482 | erot = 15.3128836830613 | epot = -127.037669686934 | etot = -94.4311194310244 +627000 ekin = 17.4654693594244 | erot = 14.8142528789145 | epot = -127.145731848601 | etot = -94.8660096102618 +628000 ekin = 17.5818742341078 | erot = 15.9486246522772 | epot = -127.148364769085 | etot = -93.6178658826997 +629000 ekin = 18.0834611662905 | erot = 14.6756355733634 | epot = -126.952323014996 | etot = -94.1932262753423 +630000 ekin = 17.8840995792684 | erot = 13.401205848584 | epot = -126.678532269084 | etot = -95.3932268412314 +631000 ekin = 18.1935296729536 | erot = 12.4502314489952 | epot = -126.440360181863 | etot = -95.7965990599137 +632000 ekin = 18.9221681447056 | erot = 11.8661552902894 | epot = -126.441308644557 | etot = -95.6529852095616 +633000 ekin = 19.2113067946158 | erot = 13.1594397129498 | epot = -126.706742517594 | etot = -94.3359960100281 +634000 ekin = 20.3301717379256 | erot = 12.4235710364728 | epot = -127.043793535812 | etot = -94.2900507614131 +635000 ekin = 20.7759513247257 | erot = 12.3714841432956 | epot = -127.372941120786 | etot = -94.2255056527646 +636000 ekin = 20.7687696611453 | erot = 12.8074006314596 | epot = -127.520085768786 | etot = -93.9439154761807 +637000 ekin = 21.1093142137652 | erot = 12.4841738790966 | epot = -127.569514049459 | etot = -93.9760259565968 +638000 ekin = 21.1020473669491 | erot = 12.702087177402 | epot = -127.554195141098 | etot = -93.7500605967471 +639000 ekin = 21.0577266467998 | erot = 12.7003005444012 | epot = -127.63753643133 | etot = -93.8795092401288 +640000 ekin = 21.3937406740469 | erot = 12.4472064696826 | epot = -127.682435047445 | etot = -93.8414879037152 +641000 ekin = 21.4216186865483 | erot = 12.3631944402938 | epot = -127.552900136034 | etot = -93.7680870091921 +642000 ekin = 20.4367389932093 | erot = 14.1541808544319 | epot = -127.30152366589 | etot = -92.7106038182489 +643000 ekin = 20.2979377082655 | erot = 15.0024944362832 | epot = -126.889326829062 | etot = -91.5888946845129 +644000 ekin = 20.2058489999334 | erot = 15.491031004524 | epot = -126.334551618194 | etot = -90.6376716137364 +645000 ekin = 18.9169718743869 | erot = 15.6969515425462 | epot = -125.546440489333 | etot = -90.9325170723995 +646000 ekin = 17.4657002730335 | erot = 15.7137371606576 | epot = -124.573135958619 | etot = -91.3936985249283 +647000 ekin = 16.2686752311563 | erot = 16.1291056474252 | epot = -123.636469263527 | etot = -91.2386883849459 +648000 ekin = 14.6234867914952 | erot = 15.1988644086656 | epot = -122.221359701124 | etot = -92.3990085009632 +649000 ekin = 13.9765767464104 | erot = 14.3359749226089 | epot = -122.017908102962 | etot = -93.7053564339431 +650000 ekin = 13.3083593767564 | erot = 13.3294571145747 | epot = -121.878888386605 | etot = -95.2410718952743 +651000 ekin = 13.2481271072517 | erot = 13.6096229918074 | epot = -121.877302511337 | etot = -95.0195524122776 +652000 ekin = 13.358235640095 | erot = 12.2956271119863 | epot = -122.107622041216 | etot = -96.4537592891344 +653000 ekin = 13.2134408727768 | erot = 12.144377852402 | epot = -122.525474643612 | etot = -97.1676559184336 +654000 ekin = 13.6401865133442 | erot = 12.1024105437077 | epot = -123.091177034103 | etot = -97.3485799770511 +655000 ekin = 14.1382388158376 | erot = 11.3185588850676 | epot = -123.754996028194 | etot = -98.2981983272888 +656000 ekin = 15.3589393726188 | erot = 11.7208375803217 | epot = -124.424910472245 | etot = -97.3451335193042 +657000 ekin = 15.985407864231 | erot = 11.40551206666 | epot = -125.026173045199 | etot = -97.6352531143076 +658000 ekin = 15.9208719205986 | erot = 10.5063118388263 | epot = -125.492025652596 | etot = -99.0648418931712 +659000 ekin = 15.4034330423769 | erot = 7.98268499567967 | epot = -125.846077304125 | etot = -102.459959266068 +660000 ekin = 15.8957184486827 | erot = 7.3209534339452 | epot = -126.090355322523 | etot = -102.873683439896 +661000 ekin = 16.0994929831095 | erot = 6.89812040768852 | epot = -126.301291213824 | etot = -103.303677823026 +662000 ekin = 16.037777694708 | erot = 7.39356761966682 | epot = -126.596997952833 | etot = -103.165652638458 +663000 ekin = 16.2514079166258 | erot = 8.77356221161054 | epot = -126.93775348304 | etot = -101.912783354803 +664000 ekin = 16.6901738665476 | erot = 11.4459754779044 | epot = -127.179645052808 | etot = -99.0434957083556 +665000 ekin = 16.5168554988859 | erot = 12.4360899934879 | epot = -127.289193251941 | etot = -98.3362477595674 +666000 ekin = 16.4595059120294 | erot = 12.353053219114 | epot = -127.360757310456 | etot = -98.5481981793122 +667000 ekin = 16.4576302978905 | erot = 10.6184216922781 | epot = -127.296116321961 | etot = -100.220064331792 +668000 ekin = 16.2951279848706 | erot = 11.6399446274125 | epot = -127.06763280924 | etot = -99.1325601969572 +669000 ekin = 15.6309971924969 | erot = 10.9248518784648 | epot = -126.782455817663 | etot = -100.226606746701 +670000 ekin = 14.69938651138 | erot = 10.2971128796956 | epot = -126.574920158785 | etot = -101.57842076771 +671000 ekin = 14.2333953046718 | erot = 10.2958943118339 | epot = -126.494167399866 | etot = -101.96487778336 +672000 ekin = 14.0074824420819 | erot = 12.0298112037107 | epot = -126.517420140033 | etot = -100.48012649424 +673000 ekin = 13.8132378029881 | erot = 13.3257004951971 | epot = -126.699790731221 | etot = -99.5608524330355 +674000 ekin = 14.3310730802634 | erot = 14.2903823669966 | epot = -126.887224692459 | etot = -98.2657692451993 +675000 ekin = 14.094285780631 | erot = 14.2041424258065 | epot = -127.072500358167 | etot = -98.7740721517297 +676000 ekin = 13.8809716162165 | erot = 14.7571704853675 | epot = -127.244568591992 | etot = -98.6064264904077 +677000 ekin = 13.4750319734461 | erot = 15.8989890896798 | epot = -127.406610822491 | etot = -98.0325897593653 +678000 ekin = 13.204536716915 | erot = 17.060711912575 | epot = -127.537901226718 | etot = -97.2726525972281 +679000 ekin = 13.5094667548578 | erot = 15.8485162061999 | epot = -127.492441090116 | etot = -98.1344581290587 +680000 ekin = 13.7317758530289 | erot = 16.6403654355717 | epot = -127.328352212677 | etot = -96.9562109240759 +681000 ekin = 13.7420697940313 | erot = 16.3253050798175 | epot = -127.033355132541 | etot = -96.9659802586922 +682000 ekin = 13.8865876794374 | erot = 14.1705397429866 | epot = -126.713856182991 | etot = -98.6567287605673 +683000 ekin = 14.1539214405653 | erot = 14.3580474340757 | epot = -126.316182701513 | etot = -97.8042138268716 +684000 ekin = 14.9114202003918 | erot = 13.098285055507 | epot = -125.836001617955 | etot = -97.8262963620566 +685000 ekin = 15.6544076621281 | erot = 11.76351824854 | epot = -125.419422292015 | etot = -98.0014963813465 +686000 ekin = 16.1073557341363 | erot = 9.79708868574903 | epot = -125.048475203594 | etot = -99.1440307837083 +687000 ekin = 16.5128176144743 | erot = 9.40698642310967 | epot = -124.806005792176 | etot = -98.8862017545918 +688000 ekin = 15.9944086012455 | erot = 7.89646425166629 | epot = -124.924212239256 | etot = -101.033339386344 +689000 ekin = 16.2230834947296 | erot = 8.55340876385102 | epot = -125.169534908068 | etot = -100.393042649488 +690000 ekin = 16.7878666602026 | erot = 10.2864631449479 | epot = -125.473510294471 | etot = -98.3991804893207 +691000 ekin = 17.8806968640178 | erot = 10.4556964351401 | epot = -125.769184514249 | etot = -97.4327912150911 +692000 ekin = 18.0381729758976 | erot = 11.8035409722969 | epot = -126.182960500285 | etot = -96.3412465520901 +693000 ekin = 18.1893971688534 | erot = 10.8893717674973 | epot = -126.682628911312 | etot = -97.6038599749618 +694000 ekin = 18.0024663245898 | erot = 9.63008190809017 | epot = -127.134149566016 | etot = -99.5016013333359 +695000 ekin = 17.9106177585088 | erot = 9.38908818759556 | epot = -127.458855842113 | etot = -100.159149896008 +696000 ekin = 18.8015538407413 | erot = 11.3106121967171 | epot = -127.951593054122 | etot = -97.8394270166638 +697000 ekin = 19.6151462844322 | erot = 11.749803807872 | epot = -128.248456377438 | etot = -96.883506285134 +698000 ekin = 19.9817732592184 | erot = 11.9234805546314 | epot = -128.37723140647 | etot = -96.4719775926202 +699000 ekin = 20.492332894368 | erot = 10.3463897474668 | epot = -128.344722500898 | etot = -97.5059998590627 +700000 ekin = 20.3061292470497 | erot = 10.4871647814256 | epot = -128.166934219072 | etot = -97.3736401905967 +701000 ekin = 20.435163166204 | erot = 11.9667131012207 | epot = -127.987082299128 | etot = -95.5852060317033 +702000 ekin = 19.6138488562644 | erot = 11.5598664205714 | epot = -127.589391748164 | etot = -96.4156764713278 +703000 ekin = 18.9781269955423 | erot = 11.1471421540445 | epot = -126.963232468615 | etot = -96.8379633190278 +704000 ekin = 18.1895189194246 | erot = 11.7320537727523 | epot = -126.181700585601 | etot = -96.2601278934237 +705000 ekin = 17.3387627788471 | erot = 10.3965571086159 | epot = -125.378399726584 | etot = -97.6430798391206 +706000 ekin = 16.8701199797021 | erot = 9.80258033004247 | epot = -124.55810673811 | etot = -97.8854064283659 +707000 ekin = 16.0344125792805 | erot = 11.7975795061599 | epot = -123.690865123956 | etot = -95.8588730385155 +708000 ekin = 15.1770953189152 | erot = 13.3872681988452 | epot = -122.798269998057 | etot = -94.2339064802965 +709000 ekin = 14.8566591653084 | erot = 14.7625175527179 | epot = -122.05398638328 | etot = -92.4348096652534 +710000 ekin = 14.2446306961825 | erot = 13.499675207948 | epot = -121.547927750292 | etot = -93.8036218461613 +711000 ekin = 13.8799285650757 | erot = 13.7967609326213 | epot = -121.127667714037 | etot = -93.4509782163402 +712000 ekin = 13.6766438887429 | erot = 14.2325414606922 | epot = -120.791432236364 | etot = -92.8822468869287 +713000 ekin = 12.6318627072834 | erot = 15.1001018154683 | epot = -120.505163197108 | etot = -92.7731986743563 +714000 ekin = 12.2169341685705 | erot = 15.7110047543937 | epot = -120.164867442063 | etot = -92.2369285190987 +715000 ekin = 12.0354978004268 | erot = 14.9480388272421 | epot = -119.896822435967 | etot = -92.9132858082978 +716000 ekin = 12.1247018323357 | erot = 15.009272360407 | epot = -119.754186634337 | etot = -92.6202124415946 +717000 ekin = 12.4339332759081 | erot = 14.689545190185 | epot = -119.773695307702 | etot = -92.6502168416085 +718000 ekin = 12.5421685656907 | erot = 15.4913269347027 | epot = -119.995216958968 | etot = -91.9617214585742 +719000 ekin = 12.8745846399692 | erot = 15.8452687118538 | epot = -120.323092184334 | etot = -91.603238832511 +720000 ekin = 13.1266740751758 | erot = 16.314705230934 | epot = -120.747951420241 | etot = -91.3065721141314 +721000 ekin = 13.684105405114 | erot = 17.0704798955969 | epot = -121.389101633572 | etot = -90.6345163328612 +722000 ekin = 14.1310987124484 | erot = 17.0813242672828 | epot = -122.028449574819 | etot = -90.816026595088 +723000 ekin = 14.1807761691476 | erot = 17.6983672283012 | epot = -122.518415688138 | etot = -90.6392722906893 +724000 ekin = 13.9119763497037 | erot = 16.3061756159374 | epot = -122.913742356855 | etot = -92.6955903912141 +725000 ekin = 15.1341788655366 | erot = 16.6282425691433 | epot = -123.267617609515 | etot = -91.5051961748353 +726000 ekin = 15.7434651230328 | erot = 15.6799305516657 | epot = -123.519615991063 | etot = -92.0962203163648 +727000 ekin = 16.5696277513306 | erot = 15.7761828983799 | epot = -123.813517978553 | etot = -91.4677073288423 +728000 ekin = 17.138358866264 | erot = 15.5397944494481 | epot = -124.189446555112 | etot = -91.5112932394 +729000 ekin = 17.8475719432623 | erot = 16.1340960775738 | epot = -124.63939303385 | etot = -90.6577250130135 +730000 ekin = 17.9540212549384 | erot = 16.601310674205 | epot = -125.140051021056 | etot = -90.5847190919131 +731000 ekin = 17.8190386197637 | erot = 17.4167233026914 | epot = -125.555205239652 | etot = -90.319443317197 +732000 ekin = 17.2392386833352 | erot = 15.3434972818983 | epot = -125.913671040018 | etot = -93.3309350747848 +733000 ekin = 17.3863226785689 | erot = 17.3727666834628 | epot = -126.113198330789 | etot = -91.3541089687574 +734000 ekin = 16.9660772739466 | erot = 19.7067074835036 | epot = -126.119820702024 | etot = -89.4470359445737 +735000 ekin = 17.2099696362347 | erot = 19.0860025980318 | epot = -125.998538986046 | etot = -89.7025667517794 +736000 ekin = 16.9363715030583 | erot = 20.5976147990406 | epot = -125.618325716769 | etot = -88.0843394146702 +737000 ekin = 16.2608237238847 | erot = 19.8522799516617 | epot = -125.100604184481 | etot = -88.9875005089344 +738000 ekin = 15.395982158947 | erot = 19.9411959356938 | epot = -124.604460889069 | etot = -89.2672827944282 +739000 ekin = 14.705870676325 | erot = 20.6458397755629 | epot = -124.153094104811 | etot = -88.8013836529227 +740000 ekin = 14.2784412741685 | erot = 20.2601951811175 | epot = -123.677002537444 | etot = -89.1383660821579 +741000 ekin = 13.4955390829594 | erot = 19.3311277036108 | epot = -123.387705919687 | etot = -90.5610391331166 +742000 ekin = 12.8179361413291 | erot = 19.5336860011407 | epot = -123.151449993436 | etot = -90.7998278509665 +743000 ekin = 13.0337014652775 | erot = 17.9841020922867 | epot = -123.012673897736 | etot = -91.9948703401715 +744000 ekin = 12.9813980961597 | erot = 17.726056879389 | epot = -122.916848685485 | etot = -92.2093937099368 +745000 ekin = 13.5311464037343 | erot = 18.1177531188692 | epot = -122.901549018525 | etot = -91.2526494959215 +746000 ekin = 13.5919703939618 | erot = 19.0832740150976 | epot = -123.101419465854 | etot = -90.4261750567945 +747000 ekin = 14.1077674474257 | erot = 17.8226275034512 | epot = -123.58081022616 | etot = -91.650415275283 +748000 ekin = 14.6621453024792 | erot = 17.8312525621379 | epot = -124.112503040582 | etot = -91.6191051759652 +749000 ekin = 15.4518977431962 | erot = 15.7096412244856 | epot = -124.687395203896 | etot = -93.5258562362144 +750000 ekin = 16.1563893654211 | erot = 13.965149665533 | epot = -125.277204558046 | etot = -95.1556655270914 +751000 ekin = 16.2747342933903 | erot = 12.6977317580505 | epot = -125.831806887125 | etot = -96.8593408356843 +752000 ekin = 17.7056563013116 | erot = 13.3824566508439 | epot = -126.411836163195 | etot = -95.3237232110397 +753000 ekin = 17.9854792842255 | erot = 14.8922469505158 | epot = -126.873651180785 | etot = -93.9959249460439 +754000 ekin = 18.5318903204323 | erot = 15.9226115000986 | epot = -127.346494571583 | etot = -92.8919927510522 +755000 ekin = 18.5931261934923 | erot = 13.6718413880936 | epot = -127.742440326195 | etot = -95.4774727446087 +756000 ekin = 18.8286764442108 | erot = 13.0137069564827 | epot = -128.191128040948 | etot = -96.3487446402544 +757000 ekin = 19.4913070071007 | erot = 14.5250853074874 | epot = -128.69789103348 | etot = -94.6814987188918 +758000 ekin = 19.6942603476018 | erot = 14.5104088574756 | epot = -128.979041245958 | etot = -94.7743720408807 +759000 ekin = 18.9325456706996 | erot = 15.1874719906816 | epot = -129.125230915994 | etot = -95.0052132546124 +760000 ekin = 18.9065789818531 | erot = 14.2503021689044 | epot = -129.446059212486 | etot = -96.2891780617282 +761000 ekin = 18.357314022554 | erot = 14.1498937701025 | epot = -129.843841819257 | etot = -97.3366340266 +762000 ekin = 17.9187526439542 | erot = 15.5059590298861 | epot = -130.296359700542 | etot = -96.871648026702 +763000 ekin = 18.7690798800428 | erot = 16.014839272894 | epot = -130.770463803987 | etot = -95.9865446510507 +764000 ekin = 18.8778219119189 | erot = 16.8467266459808 | epot = -131.242851353872 | etot = -95.5183027959724 +765000 ekin = 19.2932441905361 | erot = 18.6166335931794 | epot = -131.514072102331 | etot = -93.6041943186153 +766000 ekin = 19.3126668142697 | erot = 19.7805756720901 | epot = -131.43720495817 | etot = -92.3439624718106 +767000 ekin = 18.8380931693496 | erot = 21.0359980279622 | epot = -131.01637172035 | etot = -91.1422805230381 +768000 ekin = 19.1261539279865 | erot = 20.0058132628391 | epot = -130.383371663231 | etot = -91.2514044724058 +769000 ekin = 18.6658010875798 | erot = 19.8194697215686 | epot = -129.737136131356 | etot = -91.2518653222079 +770000 ekin = 18.6690643877456 | erot = 18.6699378990226 | epot = -129.178488323658 | etot = -91.8394860368895 +771000 ekin = 18.410622704207 | erot = 19.2525778618946 | epot = -128.676630708693 | etot = -91.0134301425919 +772000 ekin = 17.9707250637436 | erot = 17.4114938226956 | epot = -128.261442222035 | etot = -92.8792233355954 +773000 ekin = 17.668312511817 | erot = 17.2569733842433 | epot = -127.87672080999 | etot = -92.9514349139299 +774000 ekin = 17.5550764279839 | erot = 17.4864657435421 | epot = -127.411445006413 | etot = -92.3699028348866 +775000 ekin = 16.8879188430506 | erot = 17.4941622737562 | epot = -127.021017099921 | etot = -92.6389359831145 +776000 ekin = 16.149138831663 | erot = 17.7923322373362 | epot = -126.516975486605 | etot = -92.5755044176057 +777000 ekin = 15.1959987806213 | erot = 16.1719415713515 | epot = -125.8152015468 | etot = -94.4472611948275 +778000 ekin = 14.786810923737 | erot = 12.6586337347389 | epot = -125.146947022063 | etot = -97.7015023635874 +779000 ekin = 14.2187642913764 | erot = 13.6699008100759 | epot = -124.725151042076 | etot = -96.8364859406241 +780000 ekin = 14.1033477025239 | erot = 13.5818589500756 | epot = -124.366246202707 | etot = -96.6810395501076 +781000 ekin = 14.0036276712943 | erot = 13.429175819281 | epot = -124.2212179265 | etot = -96.7884144359251 +782000 ekin = 13.6399725569131 | erot = 12.8638840023592 | epot = -124.177097664268 | etot = -97.6732411049952 +783000 ekin = 13.0983004720875 | erot = 13.566823921084 | epot = -124.330009413018 | etot = -97.6648850198466 +784000 ekin = 12.4232195977069 | erot = 11.7074204511651 | epot = -124.477486844109 | etot = -100.346846795237 +785000 ekin = 12.6954370989424 | erot = 13.3412967612961 | epot = -124.489174891303 | etot = -98.4524410310646 +786000 ekin = 12.2307499602112 | erot = 13.8135463793774 | epot = -124.607122728393 | etot = -98.5628263888048 +787000 ekin = 12.9182869507333 | erot = 13.7218969143707 | epot = -124.82074195056 | etot = -98.1805580854555 +788000 ekin = 13.4238850106927 | erot = 14.1597856773729 | epot = -124.981729531598 | etot = -97.3980588435328 +789000 ekin = 13.2661219147002 | erot = 14.5207070846773 | epot = -125.006998351316 | etot = -97.2201693519387 +790000 ekin = 12.8103412181899 | erot = 17.5755134448426 | epot = -124.942134130136 | etot = -94.5562794671033 +791000 ekin = 12.4503556199692 | erot = 15.5554751941819 | epot = -124.907713394743 | etot = -96.9018825805917 +792000 ekin = 12.6341647652668 | erot = 15.3773249490151 | epot = -125.076595546113 | etot = -97.0651058318309 +793000 ekin = 11.9211100918306 | erot = 16.594091911106 | epot = -125.36944866716 | etot = -96.8542466642231 +794000 ekin = 11.8716704242785 | erot = 14.9353222436754 | epot = -125.573829477738 | etot = -98.7668368097843 +795000 ekin = 12.1403447469577 | erot = 16.5574574396309 | epot = -125.644718200753 | etot = -96.9469160141647 +796000 ekin = 12.0508168262995 | erot = 17.0511498916366 | epot = -125.700608016834 | etot = -96.5986412988983 +797000 ekin = 12.1520050891335 | erot = 16.128920079796 | epot = -125.674769253062 | etot = -97.3938440841321 +798000 ekin = 12.3308917777312 | erot = 15.4742322486099 | epot = -125.711203292271 | etot = -97.9060792659298 +799000 ekin = 12.5178294841378 | erot = 16.3497571956463 | epot = -125.794626964222 | etot = -96.9270402844375 +800000 ekin = 12.6713482903998 | erot = 13.202533976495 | epot = -125.904877500219 | etot = -100.030995233325 +801000 ekin = 12.6154758346025 | erot = 11.5014919425152 | epot = -126.041796456651 | etot = -101.924828679534 +802000 ekin = 12.6238778653705 | erot = 10.2109491974381 | epot = -126.141542234256 | etot = -103.306715171448 +803000 ekin = 12.3228292352108 | erot = 10.6792462756005 | epot = -126.208089431358 | etot = -103.206013920547 +804000 ekin = 12.5796728130751 | erot = 11.4079850056355 | epot = -126.326223101459 | etot = -102.338565282748 +805000 ekin = 12.8287970064896 | erot = 10.5858632741758 | epot = -126.474664523595 | etot = -103.06000424293 +806000 ekin = 13.5426071599717 | erot = 10.3031635227289 | epot = -126.568461827122 | etot = -102.722691144422 +807000 ekin = 13.6641628242498 | erot = 11.894558785332 | epot = -126.710354739398 | etot = -101.151633129816 +808000 ekin = 13.7737479148123 | erot = 12.8123896822599 | epot = -126.952137635789 | etot = -100.366000038717 +809000 ekin = 13.8236121531522 | erot = 13.940446337396 | epot = -127.144137739466 | etot = -99.3800792489183 +810000 ekin = 13.8892027423549 | erot = 13.3573940141124 | epot = -127.193427372693 | etot = -99.9468306162262 +811000 ekin = 13.9170128477122 | erot = 13.7476753490713 | epot = -127.161895550113 | etot = -99.4972073533294 +812000 ekin = 13.1409444391207 | erot = 14.0746090292756 | epot = -127.107311796194 | etot = -99.8917583277978 +813000 ekin = 12.861860574227 | erot = 15.0729933760634 | epot = -127.043075399173 | etot = -99.1082214488824 +814000 ekin = 12.6027576815133 | erot = 15.0392034414281 | epot = -126.907309882891 | etot = -99.26534875995 +815000 ekin = 11.932259654768 | erot = 14.3636897347259 | epot = -126.761432515165 | etot = -100.465483125671 +816000 ekin = 11.35075067959 | erot = 15.5560736114922 | epot = -126.427811274938 | etot = -99.5209869838557 +817000 ekin = 11.2250532397345 | erot = 16.5114599555 | epot = -125.931392843433 | etot = -98.1948796481981 +818000 ekin = 11.0166156367548 | erot = 14.9446469024182 | epot = -125.272330201453 | etot = -99.3110676622805 +819000 ekin = 10.4891738590362 | erot = 16.8855170161758 | epot = -124.371608618457 | etot = -96.9969177432447 +820000 ekin = 10.0266779480879 | erot = 15.7489287908868 | epot = -123.364387874826 | etot = -97.5887811358512 +821000 ekin = 9.90657065780812 | erot = 13.782557974274 | epot = -122.301487334186 | etot = -98.6123587021042 +822000 ekin = 9.87134803404449 | erot = 11.9174872098548 | epot = -121.320354205487 | etot = -99.5315189615877 +823000 ekin = 9.68561032590535 | erot = 9.88574499255545 | epot = -120.422926439408 | etot = -100.851571120948 +824000 ekin = 9.73229013784877 | erot = 10.4633128468899 | epot = -119.699012418505 | etot = -99.5034094337664 +825000 ekin = 9.77876624873007 | erot = 9.68820614527644 | epot = -119.182494546292 | etot = -99.7155221522856 +826000 ekin = 10.1812729286607 | erot = 10.0849550346518 | epot = -118.955325380313 | etot = -98.6890974170011 +827000 ekin = 10.3909867160541 | erot = 11.6016996678967 | epot = -118.985615028296 | etot = -96.9929286443447 +828000 ekin = 10.1585262669409 | erot = 11.3769970039739 | epot = -119.165438228199 | etot = -97.6299149572841 +829000 ekin = 10.5758781643912 | erot = 11.1331031160895 | epot = -119.552009195897 | etot = -97.8430279154163 +830000 ekin = 11.6245431427055 | erot = 11.2796233624081 | epot = -120.103068304228 | etot = -97.1989017991147 +831000 ekin = 12.1645312798119 | erot = 13.0609005527371 | epot = -120.676246029456 | etot = -95.4508141969068 +832000 ekin = 12.0364232066511 | erot = 11.8977492689015 | epot = -121.145022809283 | etot = -97.2108503337307 +833000 ekin = 12.0625993978253 | erot = 12.4878031430518 | epot = -121.624112083074 | etot = -97.0737095421967 +834000 ekin = 11.738654867677 | erot = 12.0283352663614 | epot = -122.076869833623 | etot = -98.309879699585 +835000 ekin = 12.1533002116761 | erot = 10.7471234721626 | epot = -122.470028838848 | etot = -99.5696051550088 +836000 ekin = 12.5678679536299 | erot = 12.5608164431231 | epot = -122.752318094076 | etot = -97.6236336973225 +837000 ekin = 12.677979505358 | erot = 11.9274345095503 | epot = -122.960119628142 | etot = -98.3547056132339 +838000 ekin = 12.5547346979377 | erot = 11.81726541959 | epot = -122.834139956595 | etot = -98.462139839067 +839000 ekin = 12.9964099328755 | erot = 11.5179860497468 | epot = -122.876448848946 | etot = -98.362052866324 +840000 ekin = 13.7833088925338 | erot = 12.8913873957153 | epot = -123.217054126157 | etot = -96.5423578379081 +841000 ekin = 14.4884957751375 | erot = 14.4360444698798 | epot = -123.550011332138 | etot = -94.6254710871206 +842000 ekin = 15.4273410820542 | erot = 15.6028234764419 | epot = -124.140325672202 | etot = -93.1101611137059 +843000 ekin = 15.8829421770905 | erot = 14.8221341991371 | epot = -124.697151795124 | etot = -93.9920754188959 +844000 ekin = 15.6851680737013 | erot = 14.8897161686113 | epot = -125.333544173285 | etot = -94.7586599309723 +845000 ekin = 16.2227462471367 | erot = 14.5146274475107 | epot = -126.136061332131 | etot = -95.3986876374833 +846000 ekin = 16.2721050163556 | erot = 15.9598001647269 | epot = -127.042147653036 | etot = -94.8102424719537 +847000 ekin = 16.4156424253392 | erot = 16.6073118228683 | epot = -127.9555275463 | etot = -94.9325732980929 +848000 ekin = 17.0271849056848 | erot = 16.3052790687785 | epot = -128.925218355557 | etot = -95.5927543810935 +849000 ekin = 17.3479512231277 | erot = 17.7687067215052 | epot = -129.684137598081 | etot = -94.5674796534479 +850000 ekin = 17.0482888853807 | erot = 17.8155859438296 | epot = -130.224252247721 | etot = -95.3603774185109 +851000 ekin = 16.3414840194608 | erot = 18.368119909927 | epot = -130.448061327052 | etot = -95.7384573976638 +852000 ekin = 16.5087616209338 | erot = 17.8733626297512 | epot = -130.233002313213 | etot = -95.8508780625277 +853000 ekin = 16.0022675586976 | erot = 17.3313707856007 | epot = -129.605040671187 | etot = -96.2714023268884 +854000 ekin = 15.8481523640709 | erot = 17.3731469998314 | epot = -128.600740012967 | etot = -95.3794406490646 +855000 ekin = 15.387436296962 | erot = 15.9466424529339 | epot = -127.551417944733 | etot = -96.2173391948372 +856000 ekin = 15.3216011830485 | erot = 14.8576497992235 | epot = -126.542970444436 | etot = -96.3637194621644 +857000 ekin = 15.6611430156851 | erot = 14.2086867473805 | epot = -125.725807505588 | etot = -95.8559777425227 +858000 ekin = 16.3932774116906 | erot = 11.4783454458777 | epot = -125.124867641716 | etot = -97.2532447841477 +859000 ekin = 17.0067307957749 | erot = 9.41761591928337 | epot = -124.765767596223 | etot = -98.3414208811647 +860000 ekin = 17.6921921365598 | erot = 9.88679833635887 | epot = -124.629136018772 | etot = -97.050145545853 +861000 ekin = 18.1187426592769 | erot = 8.73673205883354 | epot = -124.79647020726 | etot = -97.9409954891494 +862000 ekin = 18.8404901657434 | erot = 8.93480913907133 | epot = -125.176719114941 | etot = -97.4014198101266 +863000 ekin = 19.3084808486405 | erot = 8.23780529858733 | epot = -125.665135114142 | etot = -98.1188489669144 +864000 ekin = 20.2764093504144 | erot = 7.93678261423435 | epot = -126.215520017963 | etot = -98.0023280533142 +865000 ekin = 20.4196574350482 | erot = 8.09429532393971 | epot = -126.83410889964 | etot = -98.3201561406524 +866000 ekin = 21.4829378213328 | erot = 7.80836492430302 | epot = -127.512429536164 | etot = -98.2211267905285 +867000 ekin = 21.4887610044054 | erot = 8.80868260679231 | epot = -128.170234943922 | etot = -97.8727913327241 +868000 ekin = 21.7142871399884 | erot = 9.47461659896558 | epot = -128.801589043361 | etot = -97.6126853044068 +869000 ekin = 22.1133192463801 | erot = 10.4861647920119 | epot = -129.339773073194 | etot = -96.7402890348025 +870000 ekin = 21.3481380448441 | erot = 10.9849989949219 | epot = -129.621309896878 | etot = -97.2881728571119 +871000 ekin = 21.9561325516446 | erot = 11.9062217793487 | epot = -129.651390924563 | etot = -95.7890365935695 +872000 ekin = 21.3076494139952 | erot = 13.2463283410523 | epot = -129.542988798125 | etot = -94.9890110430773 +873000 ekin = 21.4299739935353 | erot = 13.6544223896015 | epot = -129.320239107091 | etot = -94.2358427239545 +874000 ekin = 21.0794413188304 | erot = 14.573887219774 | epot = -128.942695133615 | etot = -93.2893665950108 +875000 ekin = 21.0103891922048 | erot = 12.0404980528645 | epot = -128.579828525644 | etot = -95.5289412805743 +876000 ekin = 21.7076508313671 | erot = 11.3031178905217 | epot = -128.188785450586 | etot = -95.178016728697 +877000 ekin = 22.2505358324156 | erot = 10.8996344937665 | epot = -127.77554615513 | etot = -94.6253758289478 +878000 ekin = 22.572764818179 | erot = 11.6318058014138 | epot = -127.562038418745 | etot = -93.3574677991519 +879000 ekin = 22.1079311271033 | erot = 10.4864160952736 | epot = -127.460772833857 | etot = -94.86642561148 +880000 ekin = 21.2718493500246 | erot = 9.70252202565287 | epot = -127.364823607957 | etot = -96.3904522322797 +881000 ekin = 21.0257078575782 | erot = 10.5239361374153 | epot = -127.318073987713 | etot = -95.7684299927199 +882000 ekin = 20.2392286223341 | erot = 10.2655585469409 | epot = -127.115951248162 | etot = -96.6111640788866 +883000 ekin = 19.5926634763368 | erot = 11.4253835216275 | epot = -126.759123154987 | etot = -95.7410761570228 +884000 ekin = 18.6625603965092 | erot = 13.4817805374235 | epot = -126.32853647352 | etot = -94.1841955395878 +885000 ekin = 18.3180772659693 | erot = 12.8339022236605 | epot = -125.76497943843 | etot = -94.6129999488002 +886000 ekin = 18.0055736451768 | erot = 12.7961277363815 | epot = -124.967201184612 | etot = -94.1654998030538 +887000 ekin = 17.2515521488208 | erot = 11.921264571434 | epot = -124.125696183328 | etot = -94.9528794630729 +888000 ekin = 16.669360516195 | erot = 10.2996806839265 | epot = -123.53691035064 | etot = -96.567869150518 +889000 ekin = 15.4931021055659 | erot = 9.82818731105444 | epot = -123.080632734892 | etot = -97.7593433182714 +890000 ekin = 14.9536491761315 | erot = 9.74388242695765 | epot = -122.961194614762 | etot = -98.2636630116728 +891000 ekin = 14.5563310250354 | erot = 9.84917133588156 | epot = -123.201631837732 | etot = -98.7961294768147 +892000 ekin = 13.9709003525822 | erot = 12.5475105338346 | epot = -123.552779811404 | etot = -97.0343689249869 +893000 ekin = 14.1046207703492 | erot = 12.373439335803 | epot = -124.022071734763 | etot = -97.5440116286107 +894000 ekin = 13.981746696699 | erot = 15.8133541008515 | epot = -124.398343032409 | etot = -94.603242234858 +895000 ekin = 14.1143634852376 | erot = 15.1396548037889 | epot = -124.822802398661 | etot = -95.5687841096345 +896000 ekin = 14.0610738017734 | erot = 17.0439053339517 | epot = -125.282135957 | etot = -94.1771568212749 +897000 ekin = 14.554483196482 | erot = 17.6238194381056 | epot = -125.827981585264 | etot = -93.6496789506765 +898000 ekin = 13.8598489512228 | erot = 18.4610583729181 | epot = -126.168315488213 | etot = -93.8474081640722 +899000 ekin = 14.3611073493965 | erot = 19.1793416697318 | epot = -126.303608654933 | etot = -92.7631596358049 +900000 ekin = 14.3464542297122 | erot = 16.2685406955579 | epot = -126.225999898658 | etot = -95.6110049733875 +901000 ekin = 13.7776566976285 | erot = 16.5370114462425 | epot = -125.99255384699 | etot = -95.6778857031195 +902000 ekin = 13.5149469908651 | erot = 15.4305114008538 | epot = -125.750366521606 | etot = -96.8049081298871 +903000 ekin = 13.5498164824643 | erot = 17.5583700285456 | epot = -125.602965520456 | etot = -94.4947790094465 +904000 ekin = 14.1246403611212 | erot = 16.0173961512998 | epot = -125.453101757115 | etot = -95.3110652446938 +905000 ekin = 14.7155252784859 | erot = 17.1334668002383 | epot = -125.318768904924 | etot = -93.4697768261996 +906000 ekin = 13.6449023583548 | erot = 17.2893304116319 | epot = -125.134598551714 | etot = -94.2003657817277 +907000 ekin = 13.258248010078 | erot = 16.5831560416574 | epot = -124.910757681878 | etot = -95.0693536301426 +908000 ekin = 13.0302975650094 | erot = 18.748025713544 | epot = -124.697496883562 | etot = -92.9191736050091 +909000 ekin = 13.1334637854215 | erot = 19.844384931098 | epot = -124.348428326159 | etot = -91.3705796096396 +910000 ekin = 13.5289931510912 | erot = 18.5450660023685 | epot = -123.892710718617 | etot = -91.8186515651572 +911000 ekin = 14.2919545718934 | erot = 17.1538732996284 | epot = -123.389698231818 | etot = -91.9438703602961 +912000 ekin = 13.7316439249099 | erot = 16.1052160616744 | epot = -122.918030498883 | etot = -93.0811705122983 +913000 ekin = 13.9397771675513 | erot = 16.2424107966852 | epot = -122.557278020844 | etot = -92.3750900566078 +914000 ekin = 13.7487442078575 | erot = 13.1532318785282 | epot = -122.329080940675 | etot = -95.4271048542896 +915000 ekin = 13.7308329605517 | erot = 13.5814252587633 | epot = -122.054538980737 | etot = -94.7422807614216 +916000 ekin = 14.5378379517964 | erot = 13.8074853537405 | epot = -121.874760027857 | etot = -93.5294367223197 +917000 ekin = 13.8431749616253 | erot = 13.2096929957287 | epot = -121.812134503636 | etot = -94.7592665462817 +918000 ekin = 13.7991607789687 | erot = 13.9584156708955 | epot = -121.777032791736 | etot = -94.019456341872 +919000 ekin = 13.9743107003906 | erot = 11.376480734218 | epot = -121.787941690802 | etot = -96.4371502561935 +920000 ekin = 14.1537578645617 | erot = 11.8912414462999 | epot = -121.736720902431 | etot = -95.6917215915691 +921000 ekin = 14.5103068743731 | erot = 11.7030743823452 | epot = -121.859562953019 | etot = -95.6461816963007 +922000 ekin = 15.5087906706467 | erot = 11.7650182755899 | epot = -122.052783976836 | etot = -94.7789750305991 +923000 ekin = 15.824540725833 | erot = 11.7429828112815 | epot = -122.321689800206 | etot = -94.7541662630917 +924000 ekin = 16.2118457578851 | erot = 11.4735610997044 | epot = -122.573723642788 | etot = -94.8883167851983 +925000 ekin = 15.7157898733479 | erot = 13.0287931438615 | epot = -122.870813777107 | etot = -94.1262307598975 +926000 ekin = 15.8232662824047 | erot = 12.4206741941128 | epot = -123.323478856275 | etot = -95.0795383797571 +927000 ekin = 16.0403094126387 | erot = 12.0428568481805 | epot = -123.785857340744 | etot = -95.7026910799247 +928000 ekin = 16.7772842109268 | erot = 12.7546635307638 | epot = -124.204094957598 | etot = -94.6721472159076 +929000 ekin = 17.5790100261127 | erot = 16.160558685576 | epot = -124.581498626405 | etot = -90.841929914716 +930000 ekin = 17.5365546397933 | erot = 17.0813652056986 | epot = -124.910877261319 | etot = -90.2929574158269 +931000 ekin = 17.7834886521176 | erot = 17.9815360577043 | epot = -125.205802574187 | etot = -89.440777864365 +932000 ekin = 18.2619260856899 | erot = 16.5368653969913 | epot = -125.376038848337 | etot = -90.5772473656554 +933000 ekin = 18.3152840467822 | erot = 18.5416609167158 | epot = -125.463928469439 | etot = -88.6069835059413 +934000 ekin = 19.2078803403977 | erot = 18.5161844650513 | epot = -125.375129068137 | etot = -87.6510642626877 +935000 ekin = 19.7485108682908 | erot = 19.6156730686703 | epot = -125.07023795911 | etot = -85.7060540221492 +936000 ekin = 20.2957967539069 | erot = 18.9931658332333 | epot = -124.798109430752 | etot = -85.5091468436115 +937000 ekin = 20.7700066695891 | erot = 18.0459227699491 | epot = -124.634102785077 | etot = -85.818173345539 +938000 ekin = 21.2166591879643 | erot = 17.7286136027558 | epot = -124.572231718776 | etot = -85.6269589280562 +939000 ekin = 21.7577967376043 | erot = 18.1536110439922 | epot = -124.632022917129 | etot = -84.7206151355328 +940000 ekin = 21.7563993533876 | erot = 19.1622147401127 | epot = -124.621188398547 | etot = -83.7025743050472 +941000 ekin = 21.6708288051912 | erot = 18.2286801716876 | epot = -124.515208751161 | etot = -84.6156997742824 +942000 ekin = 21.1815139820123 | erot = 16.1097626291255 | epot = -124.287348781255 | etot = -86.9960721701172 +943000 ekin = 20.9151315922865 | erot = 18.7083258209792 | epot = -123.78364783818 | etot = -84.1601904249144 +944000 ekin = 20.6364407090718 | erot = 17.7607975845773 | epot = -122.956797838135 | etot = -84.5595595444854 +945000 ekin = 19.8394382021514 | erot = 15.0995691431346 | epot = -121.94391695222 | etot = -87.0049096069344 +946000 ekin = 18.9174495656799 | erot = 15.948991403541 | epot = -120.81797770207 | etot = -85.9515367328493 +947000 ekin = 17.6519722549426 | erot = 14.4049592033415 | epot = -119.602144541684 | etot = -87.5452130833999 +948000 ekin = 17.150326150994 | erot = 16.4018416217422 | epot = -118.261354993643 | etot = -84.7091872209069 +949000 ekin = 16.4090819032454 | erot = 17.1968654437185 | epot = -116.861399674524 | etot = -83.2554523275598 +950000 ekin = 14.742587969487 | erot = 15.9352061528884 | epot = -115.448063912315 | etot = -84.7702697899391 +951000 ekin = 14.1970965023353 | erot = 12.2798421644794 | epot = -114.107086041751 | etot = -87.6301473749363 +952000 ekin = 14.0927060198374 | erot = 10.3216694625251 | epot = -113.119450769367 | etot = -88.7050752870047 +953000 ekin = 13.5046310501095 | erot = 12.450157023742 | epot = -112.425552892524 | etot = -86.4707648186723 +954000 ekin = 13.468948560794 | erot = 12.6343432244467 | epot = -111.837509178703 | etot = -85.7342173934626 +955000 ekin = 13.6777733496109 | erot = 11.8417648028018 | epot = -111.558902764832 | etot = -86.039364612419 +956000 ekin = 13.574711867833 | erot = 12.6049973337106 | epot = -111.545211737773 | etot = -85.3655025362291 +957000 ekin = 13.6330464633142 | erot = 14.3761738336318 | epot = -112.128030169176 | etot = -84.11880987223 +958000 ekin = 14.0084363389877 | erot = 16.5447727486963 | epot = -113.007910033041 | etot = -82.454700945357 +959000 ekin = 14.2087351825818 | erot = 15.7773301271983 | epot = -114.064087160015 | etot = -84.0780218502353 +960000 ekin = 13.9105457429093 | erot = 17.3230189425809 | epot = -115.173509709766 | etot = -83.9399450242753 +961000 ekin = 13.7232782313952 | erot = 17.1366163828836 | epot = -116.301874390945 | etot = -85.4419797766661 +962000 ekin = 14.1300908335642 | erot = 19.1834424878264 | epot = -117.354152528141 | etot = -84.0406192067499 +963000 ekin = 13.9798760128625 | erot = 18.4550075209063 | epot = -118.206972151129 | etot = -85.7720886173601 +964000 ekin = 13.9181246391495 | erot = 17.8334045791798 | epot = -118.760687299267 | etot = -87.0091580809377 +965000 ekin = 14.4725466154951 | erot = 15.9348125576432 | epot = -119.115139083965 | etot = -88.7077799108268 +966000 ekin = 13.7793869014681 | erot = 16.1858043661218 | epot = -119.263924963707 | etot = -89.2987336961167 +967000 ekin = 13.924823594908 | erot = 15.9375000198072 | epot = -119.240534699135 | etot = -89.3782110844195 +968000 ekin = 13.9419705201903 | erot = 16.1454454067516 | epot = -119.083807794167 | etot = -88.9963918672251 +969000 ekin = 14.3690849278853 | erot = 13.205655023488 | epot = -118.930833582305 | etot = -91.356093630932 +970000 ekin = 14.9185995812819 | erot = 13.2062810807965 | epot = -118.928888853978 | etot = -90.8040081918998 +971000 ekin = 14.184367299462 | erot = 12.0305076598074 | epot = -118.991474962564 | etot = -92.7766000032944 +972000 ekin = 14.188208017276 | erot = 12.0476238940137 | epot = -119.23878461909 | etot = -93.0029527078003 +973000 ekin = 14.5141228505811 | erot = 11.1791903215728 | epot = -119.482959937313 | etot = -93.7896467651595 +974000 ekin = 14.6227825752321 | erot = 10.5615370552088 | epot = -119.797738977139 | etot = -94.6134193466976 +975000 ekin = 14.1818069716479 | erot = 10.6157258452495 | epot = -120.137564506978 | etot = -95.3400316900808 +976000 ekin = 14.266272919117 | erot = 12.5445761157866 | epot = -120.532894837912 | etot = -93.7220458030081 +977000 ekin = 14.1873145651582 | erot = 12.1072472960052 | epot = -120.990453356646 | etot = -94.6958914954822 +978000 ekin = 14.0872157230769 | erot = 13.3166550454898 | epot = -121.488261215249 | etot = -94.0843904466821 +979000 ekin = 14.8429992045431 | erot = 13.7865336818933 | epot = -122.339012921602 | etot = -93.7094800351656 +980000 ekin = 15.2825257184271 | erot = 16.9450933327408 | epot = -123.110230269883 | etot = -90.8826112187148 +981000 ekin = 15.6734301840752 | erot = 16.4399015675571 | epot = -123.956056131479 | etot = -91.8427243798469 +982000 ekin = 15.5561774848902 | erot = 16.6936322487795 | epot = -124.765342820977 | etot = -92.5155330873075 +983000 ekin = 15.5987477396929 | erot = 17.1400159359463 | epot = -125.427460387889 | etot = -92.6886967122494 +984000 ekin = 15.8487635761921 | erot = 17.664888995833 | epot = -125.938030694567 | etot = -92.4243781225422 +985000 ekin = 15.4193899857815 | erot = 19.1714631850008 | epot = -126.275311226509 | etot = -91.6844580557266 +986000 ekin = 15.2507329969684 | erot = 19.661925701056 | epot = -126.459631597701 | etot = -91.5469728996769 +987000 ekin = 15.5016876432465 | erot = 17.6752121438465 | epot = -126.592354148809 | etot = -93.4154543617161 +988000 ekin = 15.1098611004096 | erot = 20.9945187038817 | epot = -126.845591893857 | etot = -90.7412120895656 +989000 ekin = 14.8059038805742 | erot = 24.7484294327106 | epot = -127.090979520225 | etot = -87.5366462069407 +990000 ekin = 15.0487910362319 | erot = 23.0457590429322 | epot = -127.311632746623 | etot = -89.2170826674585 +991000 ekin = 15.3736252894067 | erot = 20.8199208091616 | epot = -127.515655978073 | etot = -91.3221098795049 +992000 ekin = 15.5207083652132 | erot = 19.0611376445553 | epot = -127.784686918491 | etot = -93.2028409087226 +993000 ekin = 15.6031034657673 | erot = 17.8662930030541 | epot = -128.200332799037 | etot = -94.7309363302157 +994000 ekin = 15.6498253251245 | erot = 17.1558885499971 | epot = -128.560961013637 | etot = -95.7552471385152 +995000 ekin = 16.3849621321118 | erot = 16.7571566439574 | epot = -128.927696519966 | etot = -95.7855777438969 +996000 ekin = 15.8638702907294 | erot = 17.4129512678654 | epot = -129.370199240218 | etot = -96.0933776816235 +997000 ekin = 16.7002057380581 | erot = 15.6537424037949 | epot = -129.686247689077 | etot = -97.332299547224 +998000 ekin = 16.6111423570136 | erot = 13.0091456196802 | epot = -129.752845827544 | etot = -100.13255785085 +999000 ekin = 16.492584210326 | erot = 13.0108008173606 | epot = -129.709400513234 | etot = -100.206015485547 +1000000 ekin = 17.097105825142 | erot = 12.6179942372262 | epot = -129.692482442335 | etot = -99.977382379967 + 1000000 382.38165 -132.06191 2.3694293 -112.59538 0.043662828 39304000 +Loop time of 18.875 on 4 procs for 1000000 steps with 16 atoms + +Performance: 78.092 ns/day, 0.307 hours/ns, 52980.236 timesteps/s, 847.684 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.6389 | 9.0272 | 11.733 | 63.0 | 47.83 +Bond | 0.25991 | 0.31216 | 0.34826 | 6.1 | 1.65 +Neigh | 0.005375 | 0.0054547 | 0.005558 | 0.1 | 0.03 +Comm | 3.8623 | 6.7331 | 8.8907 | 72.9 | 35.67 +Output | 0.066898 | 0.071666 | 0.082232 | 2.3 | 0.38 +Modify | 1.173 | 1.3132 | 1.4562 | 9.6 | 6.96 +Other | | 1.412 | | | 7.48 + +Nlocal: 4 ave 5 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 12 ave 13 max 11 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 26.75 ave 48 max 13 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 new file mode 100644 index 0000000000..a5ade0d892 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/data.duplex3 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 100.0278 +2 100.0278 +3 100.0278 +4 100.0278 + +Atoms # hybrid + +1 1 -0.9600635673395586 -6.697372578532395 11.214288461530149 1 1 0.016231479325760585 0 0 0 +2 2 -1.371418484333729 -8.644426415489871 15.09830243650489 1 1 0.016231479325760585 0 0 0 +3 3 -0.6216529396853785 -10.27130427566052 18.871948109873205 1 1 0.016231479325760585 0 0 0 +4 4 1.779062937600471 -10.807909849707325 23.24831121047697 1 1 0.016231479325760585 0 0 0 +5 1 4.239477379859167 -10.116984578731293 26.59145222824391 1 1 0.016231479325760585 0 0 0 +6 4 -1.9327071764636017 -1.6150385295751968 26.477847842079502 2 1 0.016231479325760585 0 0 0 +7 1 -0.2983880618807194 -0.9579116659377174 23.010952595199885 2 1 0.016231479325760585 0 0 0 +8 2 2.1503419307040095 -0.31467499729662424 19.779605638337472 2 1 0.016231479325760585 0 0 0 +9 3 5.687077844288683 -1.6585607691903788 17.32600745817322 2 1 0.016231479325760585 0 0 0 +10 4 7.960942109870774 -4.424349635235229 15.853866095654556 2 1 0.016231479325760585 0 0 0 + +Velocities + +1 0.003670260004547261 -0.001065537256202598 0.00019820771627082902 2.190783710921869 -2.4582417153465035 1.7715963770507672 +2 0.002291113608335764 0.0007728773438117204 0.002296672286413572 -0.40551125639613556 -0.12256940476096484 0.7114827747471555 +3 -0.0004997750377219465 -0.0006770677373491773 -0.0006775964298166731 2.179995735254803 3.7414175740175044 -1.7280709663891953 +4 -0.00015182185791796758 -4.553427726427798e-05 0.001445301171404135 -0.9443175316300753 1.9770932892489974 -0.3048781148297085 +5 0.00010888231798112065 -0.0017696699496284707 0.002217080679988605 -0.08456353584305179 0.035965271955914695 -0.7051030632137099 +6 0.0002936592731756661 -0.0011965505946877099 0.0004708407813130548 -0.7164699339101465 -1.1698888787077064 2.094408810880699 +7 -2.1364103955982793e-05 5.577692626680783e-05 -0.0005335687118188998 1.5034116933686936 -2.4596844236201743 0.7286296966602159 +8 -0.002835367576168593 -0.00028136761767332186 -0.0006160127733736687 -0.26771671594599533 -2.360332797207871 -1.6798429613010255 +9 0.00037413027551487407 0.001890740851504142 0.0005563994572100851 -1.512871512517161 -1.4691678195901636 -2.245351079807635 +10 -0.0024375187569690418 -0.000550577454043892 0.000971907386756427 0.4399243786321997 1.6207637079017971 1.0900899238856114 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 26.93628110931426 26.93628110931426 26.93628110931426 0.9824438652148015 -0.023183015026523597 -0.18238525095550406 0.031657854475291056 +2 26.93628110931426 26.93628110931426 26.93628110931426 0.9303156820429525 0.02962373336578937 -0.07607439157272995 0.3575581814380256 +3 26.93628110931426 26.93628110931426 26.93628110931426 0.7912072782182723 -0.043679545103099016 -0.05996218100443608 0.6070318583758278 +4 26.93628110931426 26.93628110931426 26.93628110931426 0.6531869542452552 -0.03659000162837596 0.004181596561545229 0.7563005281201641 +5 26.93628110931426 26.93628110931426 26.93628110931426 0.3249781771672557 0.06207197535108856 0.03689277251937633 0.9429608568635791 +6 26.93628110931426 26.93628110931426 26.93628110931426 0.08029535222204207 0.8726095530830543 -0.46831094470633033 -0.11309325067392484 +7 26.93628110931426 26.93628110931426 26.93628110931426 -0.1303991484205687 0.7764383491760718 -0.6081660772848121 0.10135864274905797 +8 26.93628110931426 26.93628110931426 26.93628110931426 -0.14971034142173664 0.5769499085020084 -0.7973230447846137 0.09482393688465168 +9 26.93628110931426 26.93628110931426 26.93628110931426 0.21130729744233523 -0.37917864508185584 0.8946270178621702 -0.10590221939385809 +10 26.93628110931426 26.93628110931426 26.93628110931426 0.34278400171414436 0.15185237372800306 0.9252984668160771 0.05712032974191834 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 new file mode 100644 index 0000000000..d60a76e9d9 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/in.duplex3 @@ -0,0 +1,73 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + +set atom * mass 100.0278 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 new file mode 100644 index 0000000000..d78834f085 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 +Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 262.20685 -73.084271 4.565965 -61.484007 -0.0051810598 39304000 +1000 ekin = 6.47818551117441 | erot = 13.3026700489858 | epot = -68.2775281400722 | etot = -48.496672579912 +2000 ekin = 6.03525112997236 | erot = 13.6564943363021 | epot = -68.1884180433538 | etot = -48.4966725770794 +3000 ekin = 5.75105017872919 | erot = 14.0429985067123 | epot = -68.2907212623787 | etot = -48.4966725769372 +4000 ekin = 5.63745048823595 | erot = 14.4525304497378 | epot = -68.5866535170602 | etot = -48.4966725790865 +5000 ekin = 5.67539108471591 | erot = 14.8714892268938 | epot = -69.0435528945028 | etot = -48.4966725828931 +6000 ekin = 5.82255924081694 | erot = 15.2845343223522 | epot = -69.6037661502115 | etot = -48.4966725870424 +7000 ekin = 6.0294913144517 | erot = 15.6780321266846 | epot = -70.2041960313097 | etot = -48.4966725901734 +8000 ekin = 6.25690013504882 | erot = 16.0432406183866 | epot = -70.7968133448984 | etot = -48.496672591463 +9000 ekin = 6.48760823849338 | erot = 16.3777166841148 | epot = -71.3619975139183 | etot = -48.4966725913101 +10000 ekin = 6.722546110018 | erot = 16.6826306715322 | epot = -71.9018493718517 | etot = -48.4966725903016 +11000 ekin = 6.97475226170428 | erot = 16.9603738277431 | epot = -72.431798678795 | etot = -48.4966725893476 +12000 ekin = 7.2596071399058 | erot = 17.2117069445191 | epot = -72.9679866735642 | etot = -48.4966725891392 +13000 ekin = 7.58616001551487 | erot = 17.4338437184062 | epot = -73.5166763239129 | etot = -48.4966725899918 +14000 ekin = 7.95221337497285 | erot = 17.6199690400549 | epot = -74.0688550069353 | etot = -48.4966725919075 +15000 ekin = 8.34290179280008 | erot = 17.7599308757288 | epot = -74.5995052633033 | etot = -48.4966725947744 +16000 ekin = 8.73088347798008 | erot = 17.8412839163863 | epot = -75.0688399931314 | etot = -48.496672598765 +17000 ekin = 9.06872001929353 | erot = 17.8482053032194 | epot = -75.4135979249308 | etot = -48.4966726024179 +18000 ekin = 9.30863890671763 | erot = 17.7686584779302 | epot = -75.5739699900197 | etot = -48.4966726053719 +19000 ekin = 9.41124785647434 | erot = 17.5960512017221 | epot = -75.5039716652992 | etot = -48.4966726071028 +20000 ekin = 9.34910582886757 | erot = 17.3292516593873 | epot = -75.1750300954672 | etot = -48.4966726072124 +21000 ekin = 9.1126689689092 | erot = 16.9731252869532 | epot = -74.5824668613651 | etot = -48.4966726055027 +22000 ekin = 8.71397032422754 | erot = 16.5385032889634 | epot = -73.7491462151204 | etot = -48.4966726019295 +23000 ekin = 8.18690962778233 | erot = 16.0421750929966 | epot = -72.7257573178974 | etot = -48.4966725971185 +24000 ekin = 7.58361736117495 | erot = 15.5032978232031 | epot = -71.5835877759397 | etot = -48.4966725915617 +25000 ekin = 6.96740991674868 | erot = 14.9419969554433 | epot = -70.4060794581741 | etot = -48.4966725859822 +26000 ekin = 6.40397973480484 | erot = 14.3775943404745 | epot = -69.2782466563097 | etot = -48.4966725810304 +27000 ekin = 5.95300264518411 | erot = 13.826953398888 | epot = -68.2766286212089 | etot = -48.4966725771368 +28000 ekin = 5.66210674319994 | erot = 13.3035488276538 | epot = -67.4623281453084 | etot = -48.4966725744547 +29000 ekin = 5.56416292853208 | erot = 12.8173046943285 | epot = -66.8781401957627 | etot = -48.4966725729021 +30000 ekin = 5.67757091398612 | erot = 12.375025427117 | epot = -66.5492689133843 | etot = -48.4966725722812 +31000 ekin = 6.00823180422793 | erot = 11.98136344288 | epot = -66.4862678195145 | etot = -48.4966725724066 +32000 ekin = 6.551664689978 | erot = 11.6395080908376 | epot = -66.6878453540144 | etot = -48.4966725731988 +33000 ekin = 7.29417473532408 | erot = 11.3509752571399 | epot = -67.1418225671842 | etot = -48.4966725747202 +34000 ekin = 8.21244588218592 | erot = 11.116114313427 | epot = -67.8252327728428 | etot = -48.4966725772299 +35000 ekin = 9.27066798181924 | erot = 10.9338272642602 | epot = -68.7011678273399 | etot = -48.4966725812605 +36000 ekin = 10.4137127998433 | erot = 10.8011032352063 | epot = -69.711488622778 | etot = -48.4966725877284 +37000 ekin = 11.5574113355608 | erot = 10.711877433406 | epot = -70.7659613658541 | etot = -48.4966725968872 +38000 ekin = 12.5862131120548 | erot = 10.6570487006396 | epot = -71.7399344196431 | etot = -48.4966726069487 +39000 ekin = 13.3756277697444 | erot = 10.6266661696597 | epot = -72.4989665531961 | etot = -48.496672613792 +40000 ekin = 13.8400144974722 | erot = 10.6149441040862 | epot = -72.9516312154842 | etot = -48.4966726139258 +41000 ekin = 13.9716515751521 | erot = 10.625130322802 | epot = -73.0934545058132 | etot = -48.4966726078591 +42000 ekin = 13.8349966624037 | erot = 10.6693591526026 | epot = -73.0010284144752 | etot = -48.4966725994689 +43000 ekin = 13.486317974579 | erot = 10.7627501491634 | epot = -72.745740917227 | etot = -48.4966727934846 +44000 ekin = 12.8657064139243 | erot = 11.0065042177551 | epot = -72.368883325112 | etot = -48.4966726934325 +45000 ekin = 12.451348070837 | erot = 11.2623687140011 | epot = -72.2103894466182 | etot = -48.4966726617801 +46000 ekin = 11.8973058918006 | erot = 11.5369637549568 | epot = -71.9309423094146 | etot = -48.4966726626572 +47000 ekin = 11.3048691716601 | erot = 11.853410520277 | epot = -71.6549523562342 | etot = -48.4966726642971 +48000 ekin = 10.6681247163118 | erot = 12.1927455857899 | epot = -71.3575429678098 | etot = -48.4966726657081 +49000 ekin = 9.98781452095524 | erot = 12.5337626830794 | epot = -71.0182498702023 | etot = -48.4966726661677 +50000 ekin = 9.27805060546793 | erot = 12.8568502175187 | epot = -70.6315734882952 | etot = -48.4966726653086 +51000 ekin = 8.56816305051923 | erot = 13.1473275670362 | epot = -70.2121632807453 | etot = -48.4966726631899 +52000 ekin = 7.89968625326358 | erot = 13.3972664509232 | epot = -69.7936253644654 | etot = -48.4966726602786 +53000 ekin = 7.31936805861643 | erot = 13.605288301124 | epot = -69.4213290170353 | etot = -48.4966726572949 +54000 ekin = 6.8702643504343 | erot = 13.7746656104191 | epot = -69.1416026158059 | etot = -48.4966726549525 +55000 ekin = 6.58358833130182 | erot = 13.9106626376477 | epot = -68.990923622707 | etot = -48.4966726537575 +56000 ekin = 6.47340776924329 | erot = 14.0180895137411 | epot = -68.9881699369073 | etot = -48.4966726539229 +57000 ekin = 6.5349018939818 | erot = 14.0996443244833 | epot = -69.131218873869 | etot = -48.4966726554039 +58000 ekin = 6.74582948881764 | erot = 14.1551416501596 | epot = -69.397643796883 | etot = -48.4966726579057 +59000 ekin = 7.07026744299398 | erot = 14.1814435236753 | epot = -69.7483836278281 | etot = -48.4966726611589 +60000 ekin = 7.46321119956018 | erot = 14.1729605115927 | epot = -70.1328443758887 | etot = -48.4966726647358 +61000 ekin = 7.8761562094755 | erot = 14.1225980724394 | epot = -70.4954269501747 | etot = -48.4966726682598 +62000 ekin = 8.26246819545866 | erot = 14.0231891838097 | epot = -70.7823300503885 | etot = -48.4966726711202 +63000 ekin = 8.58419585421847 | erot = 13.8690469944667 | epot = -70.9499155215194 | etot = -48.4966726728343 +64000 ekin = 8.81822702695853 | erot = 13.6575496044134 | epot = -70.972449304494 | etot = -48.4966726731221 +65000 ekin = 8.95905321199945 | erot = 13.3902699399848 | epot = -70.8459958240493 | etot = -48.496672672065 +66000 ekin = 9.01708021240078 | erot = 13.0731504494322 | epot = -70.5869033319396 | etot = -48.4966726701066 +67000 ekin = 9.01264024181375 | erot = 12.7157756705984 | epot = -70.2250885803053 | etot = -48.4966726678931 +68000 ekin = 8.96786592552511 | erot = 12.3300108275766 | epot = -69.7945494191634 | etot = -48.4966726660616 +69000 ekin = 8.89809230228762 | erot = 11.9282539830629 | epot = -69.3230189502566 | etot = -48.4966726649061 +70000 ekin = 8.80855518919698 | erot = 11.5224663142642 | epot = -68.8276941678877 | etot = -48.4966726644265 +71000 ekin = 8.69498380037367 | erot = 11.1237231983038 | epot = -68.3153796630099 | etot = -48.4966726643324 +72000 ekin = 8.54784464636703 | erot = 10.7423794346698 | epot = -67.7868967452232 | etot = -48.4966726641863 +73000 ekin = 8.35855300081051 | erot = 10.388582011598 | epot = -67.2438076759785 | etot = -48.4966726635701 +74000 ekin = 8.12576446604041 | erot = 10.0727225309051 | epot = -66.6951596591063 | etot = -48.4966726621608 +75000 ekin = 7.85890437579233 | erot = 9.80548509842777 | epot = -66.1610621343402 | etot = -48.4966726601201 +76000 ekin = 7.57852165402683 | erot = 9.5972708153679 | epot = -65.6724651268119 | etot = -48.4966726574171 +77000 ekin = 7.31582042129772 | erot = 9.45739858079197 | epot = -65.2698916571118 | etot = -48.4966726550221 +78000 ekin = 7.10323229834043 | erot = 9.39173074336844 | epot = -64.9916356947882 | etot = -48.4966726530793 +79000 ekin = 6.96937218054504 | erot = 9.40218099613596 | epot = -64.8682258285428 | etot = -48.4966726518618 +80000 ekin = 6.93674566763505 | erot = 9.48623430706704 | epot = -64.9196526261995 | etot = -48.4966726514974 +81000 ekin = 7.01925680666815 | erot = 9.63726327568291 | epot = -65.1531927343358 | etot = -48.4966726519847 +82000 ekin = 7.22081712459834 | erot = 9.84564997752222 | epot = -65.5631397554121 | etot = -48.4966726532915 +83000 ekin = 7.5341776538645 | erot = 10.1003599019659 | epot = -66.1312102111975 | etot = -48.496672655367 +84000 ekin = 7.94029058934595 | erot = 10.3905229584642 | epot = -66.8274862058439 | etot = -48.4966726580337 +85000 ekin = 8.4098850752269 | erot = 10.7066512628595 | epot = -67.6132089989669 | etot = -48.4966726608805 +86000 ekin = 8.90877838665036 | erot = 11.0413122902596 | epot = -68.4467633402411 | etot = -48.4966726633312 +87000 ekin = 9.40446727185101 | erot = 11.3892123423167 | epot = -69.2903522795809 | etot = -48.4966726654132 +88000 ekin = 9.86641386533863 | erot = 11.7464698262623 | epot = -70.1095563579289 | etot = -48.4966726663279 +89000 ekin = 10.2794449749748 | erot = 12.1093351833934 | epot = -70.8854528250669 | etot = -48.4966726666988 +90000 ekin = 10.6448818632992 | erot = 12.4712192860779 | epot = -71.6127738155188 | etot = -48.4966726661417 +91000 ekin = 10.9592378236983 | erot = 12.8213713070342 | epot = -72.2772817984388 | etot = -48.4966726677064 +92000 ekin = 11.1805024607915 | erot = 13.1782323505896 | epot = -72.8554074847656 | etot = -48.4966726733845 +93000 ekin = 11.3486717558838 | erot = 13.4886662723594 | epot = -73.3340106985081 | etot = -48.4966726702649 +94000 ekin = 11.4194570018415 | erot = 13.7677249757349 | epot = -73.6838546479552 | etot = -48.4966726703788 +95000 ekin = 11.3899765892382 | erot = 14.0119097397866 | epot = -73.8985589999747 | etot = -48.49667267095 +96000 ekin = 11.2605951113208 | erot = 14.2148286413586 | epot = -73.9720964225416 | etot = -48.4966726698623 +97000 ekin = 11.0445904714271 | erot = 14.3764700204598 | epot = -73.9177331597956 | etot = -48.4966726679087 +98000 ekin = 10.7660933774808 | erot = 14.4993108341525 | epot = -73.7620768770611 | etot = -48.4966726654278 +99000 ekin = 10.4555155361515 | erot = 14.5876138558185 | epot = -73.5398020548142 | etot = -48.4966726628441 +100000 ekin = 10.0974774598918 | erot = 14.6249949423901 | epot = -73.2191455720024 | etot = -48.4966731697205 +101000 ekin = 10.0415631096213 | erot = 14.0961872066523 | epot = -72.6344231724585 | etot = -48.4966728561849 +102000 ekin = 10.2892855713186 | erot = 14.0121875104988 | epot = -72.7981457142986 | etot = -48.4966726324812 +103000 ekin = 10.030926337015 | erot = 14.0335683972799 | epot = -72.561167366022 | etot = -48.4966726317272 +104000 ekin = 9.79194699005139 | erot = 14.0507619049252 | epot = -72.3393815271562 | etot = -48.4966726321796 +105000 ekin = 9.56928640949095 | erot = 14.0644676494028 | epot = -72.130426691714 | etot = -48.4966726328202 +106000 ekin = 9.35843270941669 | erot = 14.0738948863193 | epot = -71.9290002289426 | etot = -48.4966726332066 +107000 ekin = 9.15960205394236 | erot = 14.0781570096045 | epot = -71.7344316966944 | etot = -48.4966726331476 +108000 ekin = 8.98058598862026 | erot = 14.075757349537 | epot = -71.5530159707953 | etot = -48.496672632638 +109000 ekin = 8.83500010163816 | erot = 14.0641942059681 | epot = -71.3958669399391 | etot = -48.4966726323328 +110000 ekin = 8.73407156167097 | erot = 14.0396159238031 | epot = -71.2703601184356 | etot = -48.4966726329615 +111000 ekin = 8.6754498316719 | erot = 13.9967358275324 | epot = -71.1688582943783 | etot = -48.496672635174 +112000 ekin = 8.6350044076196 | erot = 13.9293053313389 | epot = -71.0609823775568 | etot = -48.4966726385983 +113000 ekin = 8.57042592578248 | erot = 13.8317248404405 | epot = -70.8988234080958 | etot = -48.4966726418728 +114000 ekin = 8.43989096913481 | erot = 13.7008372464516 | epot = -70.6374008585732 | etot = -48.4966726429868 +115000 ekin = 8.22527688481048 | erot = 13.537458994135 | epot = -70.2594085170045 | etot = -48.4966726380591 +116000 ekin = 7.96055882645525 | erot = 13.3455331436993 | epot = -69.8027646054354 | etot = -48.4966726352808 +117000 ekin = 7.68480617458248 | erot = 13.1328848481101 | epot = -69.314363654913 | etot = -48.4966726322204 +118000 ekin = 7.42978537709923 | erot = 12.9094282247776 | epot = -68.8358862320079 | etot = -48.496672630131 +119000 ekin = 7.21373639393119 | erot = 12.6851208042351 | epot = -68.3955298273807 | etot = -48.4966726292144 +120000 ekin = 7.03803293636593 | erot = 12.469779726339 | epot = -68.0044852916931 | etot = -48.4966726289882 +121000 ekin = 6.89367092643985 | erot = 12.2728949512537 | epot = -67.6632385066874 | etot = -48.4966726289939 +122000 ekin = 6.76879687257078 | erot = 12.1027214693521 | epot = -67.3681909710504 | etot = -48.4966726291276 +123000 ekin = 6.65210407178445 | erot = 11.9648592015088 | epot = -67.1136359029293 | etot = -48.4966726296361 +124000 ekin = 6.53115267708981 | erot = 11.861686116444 | epot = -66.88951142379 | etot = -48.4966726302562 +125000 ekin = 6.39605544212651 | erot = 11.7907254418528 | epot = -66.6834535155169 | etot = -48.4966726315376 +126000 ekin = 6.23766494395307 | erot = 11.7440508510346 | epot = -66.4783884275694 | etot = -48.4966726325818 +127000 ekin = 6.04911470795291 | erot = 11.7111635255669 | epot = -66.2569508666253 | etot = -48.4966726331055 +128000 ekin = 5.83208869215223 | erot = 11.682213880144 | epot = -66.0109752050976 | etot = -48.4966726328014 +129000 ekin = 5.59955533756738 | erot = 11.6485505375866 | epot = -65.7447785065467 | etot = -48.4966726313926 +130000 ekin = 5.37616547346366 | erot = 11.6055192857373 | epot = -65.4783573884606 | etot = -48.4966726292596 +131000 ekin = 5.1962134726015 | erot = 11.5523382042838 | epot = -65.2452243036186 | etot = -48.4966726267333 +132000 ekin = 5.09512855427511 | erot = 11.4915853273363 | epot = -65.0833865066907 | etot = -48.4966726250793 +133000 ekin = 5.09593793196019 | erot = 11.4254654000418 | epot = -65.0180759559348 | etot = -48.4966726239328 +134000 ekin = 5.21315400668809 | erot = 11.3572216289376 | epot = -65.0670482589947 | etot = -48.4966726233689 +135000 ekin = 5.45274887458156 | erot = 11.2905481951996 | epot = -65.239969693084 | etot = -48.4966726233029 +136000 ekin = 5.81359277201749 | erot = 11.229115941649 | epot = -65.5393813373501 | etot = -48.4966726236836 +137000 ekin = 6.28595091475952 | erot = 11.1752215008219 | epot = -65.9578450445961 | etot = -48.4966726290146 +138000 ekin = 6.83489595318488 | erot = 11.1238804126678 | epot = -66.4554489962829 | etot = -48.4966726304302 +139000 ekin = 7.43298982213682 | erot = 11.0759557714597 | epot = -67.0056182256026 | etot = -48.4966726320061 +140000 ekin = 8.05423567523142 | erot = 11.033891553925 | epot = -67.584799863096 | etot = -48.4966726339395 +141000 ekin = 8.66814450976506 | erot = 10.9995435661283 | epot = -68.1643607123595 | etot = -48.4966726364661 +142000 ekin = 9.23299211625349 | erot = 10.9739956101689 | epot = -68.7036603674071 | etot = -48.4966726409846 +143000 ekin = 9.69542810759742 | erot = 10.9568256540431 | epot = -69.1489264066345 | etot = -48.4966726449939 +144000 ekin = 10.0035712730501 | erot = 10.9455251640266 | epot = -69.4457690858237 | etot = -48.4966726487469 +145000 ekin = 10.114017316757 | erot = 10.9367967497652 | epot = -69.5474867174202 | etot = -48.4966726508979 +146000 ekin = 10.0102551934734 | erot = 10.9282120719412 | epot = -69.435139915191 | etot = -48.4966726497764 +147000 ekin = 9.72372844852308 | erot = 10.9204908015183 | epot = -69.1408918943015 | etot = -48.4966726442601 +148000 ekin = 9.3455309212133 | erot = 10.9194622742229 | epot = -68.7616658304618 | etot = -48.4966726350256 +149000 ekin = 9.0130830772134 | erot = 10.9361646162998 | epot = -68.4459203187336 | etot = -48.4966726252203 +150000 ekin = 8.86556491619637 | erot = 10.9838242849002 | epot = -68.3460618203824 | etot = -48.4966726192858 +151000 ekin = 8.98562593113009 | erot = 11.0721207188521 | epot = -68.5544192701787 | etot = -48.4966726201965 +152000 ekin = 9.36317382414577 | erot = 11.2013283048028 | epot = -69.061174756333 | etot = -48.4966726273844 +153000 ekin = 9.90592399926646 | erot = 11.3597169983867 | epot = -69.7623136349275 | etot = -48.4966726372743 +154000 ekin = 10.4876718007886 | erot = 11.5259908274841 | epot = -70.5103352740092 | etot = -48.4966726457364 +155000 ekin = 11.0014546611195 | erot = 11.6755859722277 | epot = -71.1737132837611 | etot = -48.4966726504139 +156000 ekin = 11.3882148349974 | erot = 11.7874454844493 | epot = -71.6723329709537 | etot = -48.4966726515071 +157000 ekin = 11.632971912162 | erot = 11.8481298115866 | epot = -71.9777743743943 | etot = -48.4966726506457 +158000 ekin = 11.7436997816217 | erot = 11.8526024825738 | epot = -72.0929749132284 | etot = -48.496672649033 +159000 ekin = 11.7357219121848 | erot = 11.8034015633386 | epot = -72.035796122215 | etot = -48.4966726466915 +160000 ekin = 11.6305552644559 | erot = 11.7096700273716 | epot = -71.8368979351557 | etot = -48.4966726433281 +161000 ekin = 11.4596686193178 | erot = 11.5857134121766 | epot = -71.5420546707721 | etot = -48.4966726392777 +162000 ekin = 11.2620233891978 | erot = 11.4483738449268 | epot = -71.2070698695269 | etot = -48.4966726354023 +163000 ekin = 11.0755659765699 | erot = 11.3138001976396 | epot = -70.8860388066505 | etot = -48.496672632441 +164000 ekin = 10.9292960811501 | erot = 11.1949564931542 | epot = -70.620925204979 | etot = -48.4966726306746 +165000 ekin = 10.8401906864915 | erot = 11.1006151382438 | epot = -70.4374784546624 | etot = -48.496672629927 +166000 ekin = 10.8146651781023 | erot = 11.0356758462704 | epot = -70.3470136542483 | etot = -48.4966726298757 +167000 ekin = 10.8520567567896 | erot = 11.0022539306514 | epot = -70.3509833175949 | etot = -48.4966726301539 +168000 ekin = 10.9484894336301 | erot = 11.0010183041606 | epot = -70.4461803682589 | etot = -48.4966726304681 +169000 ekin = 11.0998937027407 | erot = 11.0324366339784 | epot = -70.6290029673685 | etot = -48.4966726306495 +170000 ekin = 11.3034839733024 | erot = 11.0977053912593 | epot = -70.8978619952543 | etot = -48.4966726306926 +171000 ekin = 11.5572307267891 | erot = 11.199221278162 | epot = -71.2531246357259 | etot = -48.4966726307748 +172000 ekin = 11.8571464638407 | erot = 11.340530780689 | epot = -71.6943498757674 | etot = -48.4966726312378 +173000 ekin = 12.1927097200966 | erot = 11.5257889190944 | epot = -72.2151712717164 | etot = -48.4966726325253 +174000 ekin = 12.5417902291425 | erot = 11.7588401693295 | epot = -72.7973030335587 | etot = -48.4966726350868 +175000 ekin = 12.8647095032767 | erot = 12.0421936377313 | epot = -73.4035757801763 | etot = -48.4966726391684 +176000 ekin = 13.1024197132893 | erot = 12.3759769580603 | epot = -73.9750693159943 | etot = -48.4966726446447 +177000 ekin = 13.1907180968525 | erot = 12.7566551418159 | epot = -74.4440458869511 | etot = -48.4966726482828 +178000 ekin = 13.0526492219561 | erot = 13.1773711164493 | epot = -74.7266929933906 | etot = -48.4966726549851 +179000 ekin = 12.2089794588716 | erot = 13.583016419723 | epot = -74.2886682061547 | etot = -48.4966723275601 +180000 ekin = 11.9004068675208 | erot = 14.0870661177303 | epot = -74.4841455891948 | etot = -48.4966726039436 +181000 ekin = 10.8654768903664 | erot = 14.5861339869463 | epot = -73.9482834733408 | etot = -48.4966725960281 +182000 ekin = 9.66028270694921 | erot = 15.1104289206582 | epot = -73.2673842110038 | etot = -48.4966725833964 +183000 ekin = 8.48066280387482 | erot = 15.6673690821394 | epot = -72.6447044561298 | etot = -48.4966725701156 +184000 ekin = 7.52630413851928 | erot = 16.2665624203505 | epot = -72.2895391199352 | etot = -48.4966725610654 +185000 ekin = 6.93646433276227 | erot = 16.9124293952408 | epot = -72.3455662872068 | etot = -48.4966725592037 +186000 ekin = 6.75402182356317 | erot = 17.5959531882614 | epot = -72.8466475761013 | etot = -48.4966725642767 +187000 ekin = 6.93176584306308 | erot = 18.290107645954 | epot = -73.7185460628717 | etot = -48.4966725738546 +188000 ekin = 7.36496175936991 | erot = 18.9517169220484 | epot = -74.8133512665755 | etot = -48.4966725851571 +189000 ekin = 7.92587452892086 | erot = 19.5289159490214 | epot = -75.9514630739345 | etot = -48.4966725959922 +190000 ekin = 8.48887345555886 | erot = 19.971100820825 | epot = -76.9566468811641 | etot = -48.4966726047802 +191000 ekin = 8.94279744307508 | erot = 20.2387056809859 | epot = -77.678175735695 | etot = -48.496672611634 +192000 ekin = 9.20220030815946 | erot = 20.3101038067646 | epot = -78.0089767286117 | etot = -48.4966726136877 +193000 ekin = 9.22639739330183 | erot = 20.1841068563642 | epot = -77.907176861092 | etot = -48.496672611426 +194000 ekin = 9.02106352746175 | erot = 19.8798400124544 | epot = -77.3975761450867 | etot = -48.4966726051705 +195000 ekin = 8.63698690389635 | erot = 19.4322506720449 | epot = -76.565910172217 | etot = -48.4966725962758 +196000 ekin = 8.15745599944534 | erot = 18.8847381250325 | epot = -75.5388667111714 | etot = -48.4966725866936 +197000 ekin = 7.67775841891672 | erot = 18.2815207246745 | epot = -74.4559517216667 | etot = -48.4966725780755 +198000 ekin = 7.28589102711731 | erot = 17.6623826120266 | epot = -73.4449462104542 | etot = -48.4966725713103 +199000 ekin = 7.05017610428669 | erot = 17.060606391977 | epot = -72.607455062976 | etot = -48.4966725667124 +200000 ekin = 7.01285264528989 | erot = 16.50301808819 | epot = -72.0125432979108 | etot = -48.4966725644308 +201000 ekin = 7.1862830294852 | erot = 16.010606626529 | epot = -71.6935622206077 | etot = -48.4966725645936 +202000 ekin = 7.55028085659987 | erot = 15.5985035867515 | epot = -71.6454570106413 | etot = -48.4966725672899 +203000 ekin = 8.05261783918064 | erot = 15.2753610695163 | epot = -71.8246514808017 | etot = -48.4966725721048 +204000 ekin = 8.61587119719646 | erot = 15.04304819392 | epot = -72.1555919692024 | etot = -48.4966725780859 +205000 ekin = 9.15150139881729 | erot = 14.8972623538558 | epot = -72.545436336524 | etot = -48.4966725838508 +206000 ekin = 9.57853091802914 | erot = 14.8296218061968 | epot = -72.9048253122554 | etot = -48.4966725880294 +207000 ekin = 9.84110469117199 | erot = 14.8306579376119 | epot = -73.1684352185354 | etot = -48.4966725897515 +208000 ekin = 9.9191538007016 | erot = 14.8924578832503 | epot = -73.3082842728933 | etot = -48.4966725889413 +209000 ekin = 9.82907930165368 | erot = 15.0096951815675 | epot = -73.3354470695323 | etot = -48.4966725863112 +210000 ekin = 9.61485280029705 | erot = 15.178517413709 | epot = -73.2900427971239 | etot = -48.4966725831179 +211000 ekin = 9.33255453637479 | erot = 15.3937274488313 | epot = -73.222954565974 | etot = -48.4966725807679 +212000 ekin = 9.03298062727102 | erot = 15.645385712317 | epot = -73.1750389199413 | etot = -48.4966725803533 +213000 ekin = 8.74801774645632 | erot = 15.916232815536 | epot = -73.1609231441958 | etot = -48.4966725822035 +214000 ekin = 8.48645509186825 | erot = 16.1810372606232 | epot = -73.1641649379145 | etot = -48.4966725854231 +215000 ekin = 8.24361394372392 | erot = 16.4085443498303 | epot = -73.1488308822363 | etot = -48.4966725886821 +216000 ekin = 8.0164414064009 | erot = 16.5671904860397 | epot = -73.0803044821115 | etot = -48.4966725896709 +217000 ekin = 7.82443857147143 | erot = 16.6321169295473 | epot = -72.9532280885849 | etot = -48.4966725875662 +218000 ekin = 7.71607328584953 | erot = 16.5899557796703 | epot = -72.8027016494475 | etot = -48.4966725839277 +219000 ekin = 7.75310717264638 | erot = 16.4350572743174 | epot = -72.6848370278596 | etot = -48.4966725808959 +220000 ekin = 7.98143888037595 | erot = 16.167510735033 | epot = -72.6456221958558 | etot = -48.4966725804469 +221000 ekin = 8.40773648375012 | erot = 15.7897008204118 | epot = -72.6941098869373 | etot = -48.4966725827754 +222000 ekin = 8.99748090378323 | erot = 15.3051579237983 | epot = -72.7993114139574 | etot = -48.4966725863759 +223000 ekin = 9.69291742679225 | erot = 14.7208372414108 | epot = -72.910427257502 | etot = -48.4966725892989 +224000 ekin = 10.4359945859726 | erot = 14.0505863380248 | epot = -72.9832535144505 | etot = -48.496672590453 +225000 ekin = 11.1813440324244 | erot = 13.3180094413839 | epot = -72.9960260640915 | etot = -48.4966725902832 +226000 ekin = 11.889917409358 | erot = 12.555574190437 | epot = -72.9421641905558 | etot = -48.4966725907608 +227000 ekin = 12.5083401208471 | erot = 11.7991557925131 | epot = -72.8041685069158 | etot = -48.4966725935555 +228000 ekin = 12.9540489023972 | erot = 11.0813711809765 | epot = -72.5320926818126 | etot = -48.4966725984389 +229000 ekin = 13.1250482768413 | erot = 10.4265507754551 | epot = -72.0482716553122 | etot = -48.4966726030158 +230000 ekin = 12.935477678669 | erot = 9.84937329189879 | epot = -71.2815235748152 | etot = -48.4966726042475 +231000 ekin = 12.3571979238594 | erot = 9.3566448711741 | epot = -70.2105153953899 | etot = -48.4966726003564 +232000 ekin = 11.441378635523 | erot = 8.95013763085561 | epot = -68.8881888585093 | etot = -48.4966725921307 +233000 ekin = 10.3068608367529 | erot = 8.62874527757124 | epot = -67.4322786963278 | etot = -48.4966725820037 +234000 ekin = 9.10484994366737 | erot = 8.38947611811844 | epot = -65.9909986342478 | etot = -48.496672572462 +235000 ekin = 7.97762335600241 | erot = 8.22796057435479 | epot = -64.7022564960573 | etot = -48.4966725657001 +236000 ekin = 7.03041833666843 | erot = 8.14060898683137 | epot = -63.66769988491 | etot = -48.4966725614102 +237000 ekin = 6.33232778593017 | erot = 8.12400287135145 | epot = -62.9530032163578 | etot = -48.4966725590762 +238000 ekin = 5.92140822284888 | erot = 8.17513077744563 | epot = -62.5932115585206 | etot = -48.4966725582261 +239000 ekin = 5.81123122340323 | erot = 8.29054157425425 | epot = -62.5984453565713 | etot = -48.4966725589138 +240000 ekin = 5.99217826068819 | erot = 8.46489799365566 | epot = -62.9537488157021 | etot = -48.4966725613583 +241000 ekin = 6.43109156575043 | erot = 8.68961368249179 | epot = -63.6173778141177 | etot = -48.4966725658754 +242000 ekin = 7.06756407118994 | erot = 8.9515361448277 | epot = -64.5157727888076 | etot = -48.4966725727899 +243000 ekin = 7.81639319360646 | erot = 9.23207829014518 | epot = -65.5451440641847 | etot = -48.496672580433 +244000 ekin = 8.58044212001563 | erot = 9.5094870156515 | epot = -66.5866017229557 | etot = -48.4966725872886 +245000 ekin = 9.26871916861178 | erot = 9.75990826682403 | epot = -67.5253000301717 | etot = -48.4966725947359 +246000 ekin = 9.78946573665902 | erot = 9.96525866120483 | epot = -68.251396997994 | etot = -48.4966726001302 +247000 ekin = 10.0743388396378 | erot = 10.1147521472207 | epot = -68.6857635892491 | etot = -48.4966726023906 +248000 ekin = 10.0941079494506 | erot = 10.2065328814933 | epot = -68.7973134319809 | etot = -48.496672601037 +249000 ekin = 9.86393967730228 | erot = 10.2475258665297 | epot = -68.608138141035 | etot = -48.496672597203 +250000 ekin = 9.43636984425759 | erot = 10.2506637078715 | epot = -68.1837061428391 | etot = -48.49667259071 +251000 ekin = 8.89229868578272 | erot = 10.2323346091275 | epot = -67.6213058787841 | etot = -48.4966725838739 +252000 ekin = 8.31943898663813 | erot = 10.2075884962971 | epot = -67.0237000610837 | etot = -48.4966725781484 +253000 ekin = 7.79276077495956 | erot = 10.1873587545199 | epot = -66.4767921038581 | etot = -48.4966725743786 +254000 ekin = 7.36152147187708 | erot = 10.1778229232022 | epot = -66.0360169681713 | etot = -48.496672573092 +255000 ekin = 7.04416809514289 | erot = 10.1812481941798 | epot = -65.7220888627795 | etot = -48.4966725734568 +256000 ekin = 6.8353001740143 | erot = 10.1962922388007 | epot = -65.5282649876993 | etot = -48.4966725748843 +257000 ekin = 6.71442148101725 | erot = 10.2200504443727 | epot = -65.4311445018633 | etot = -48.4966725764734 +258000 ekin = 6.65781764565476 | erot = 10.2492124175302 | epot = -65.4037026408489 | etot = -48.496672577664 +259000 ekin = 6.64642051203178 | erot = 10.2806008774778 | epot = -65.4236939679503 | etot = -48.4966725784407 +260000 ekin = 6.66675395817186 | erot = 10.3110375472865 | epot = -65.4744640845822 | etot = -48.4966725791239 +261000 ekin = 6.70841492604912 | erot = 10.3378721255422 | epot = -65.5429596307914 | etot = -48.4966725792001 +262000 ekin = 6.76275619466047 | erot = 10.3595239082574 | epot = -65.618952682714 | etot = -48.4966725797962 +263000 ekin = 6.82191301035398 | erot = 10.3716898912776 | epot = -65.6902754814592 | etot = -48.4966725798277 +264000 ekin = 6.88504914961089 | erot = 10.3708999773049 | epot = -65.7526217059438 | etot = -48.496672579028 +265000 ekin = 6.96089828668844 | erot = 10.3558192629953 | epot = -65.8133901272447 | etot = -48.496672577561 +266000 ekin = 7.06529185642724 | erot = 10.3276065183166 | epot = -65.8895709506602 | etot = -48.4966725759163 +267000 ekin = 7.21505088332344 | erot = 10.2893497391586 | epot = -66.0010731971154 | etot = -48.4966725746334 +268000 ekin = 7.42137725343366 | erot = 10.2450818723121 | epot = -66.1631316998404 | etot = -48.4966725740947 +269000 ekin = 7.6852432971255 | erot = 10.1988935008324 | epot = -66.3808093723997 | etot = -48.4966725744418 +270000 ekin = 7.99580948965905 | erot = 10.1544492652978 | epot = -66.6469313305391 | etot = -48.4966725755823 +271000 ekin = 8.33190485117851 | erot = 10.1151435011289 | epot = -66.9437209293489 | etot = -48.4966725770415 +272000 ekin = 8.66610587589786 | erot = 10.0856409418454 | epot = -67.2484193965687 | etot = -48.4966725788253 +273000 ekin = 8.97042145758361 | erot = 10.0690324252282 | epot = -67.5361264630363 | etot = -48.4966725802245 +274000 ekin = 9.2228768329096 | erot = 10.0690361391114 | epot = -67.7885855527785 | etot = -48.4966725807575 +275000 ekin = 9.41389302940073 | erot = 10.0906946031038 | epot = -68.0012602127282 | etot = -48.4966725802236 +276000 ekin = 9.54942761491813 | erot = 10.1400083113496 | epot = -68.1861085050624 | etot = -48.4966725787947 +277000 ekin = 9.6491359452143 | erot = 10.2229042121058 | epot = -68.3687127343567 | etot = -48.4966725770367 +278000 ekin = 9.73935192456233 | erot = 10.343570015445 | epot = -68.5795945157503 | etot = -48.496672575743 +279000 ekin = 9.84298152731736 | erot = 10.502614040488 | epot = -68.8422681434167 | etot = -48.4966725756113 +280000 ekin = 9.97046187704858 | erot = 10.6957212898423 | epot = -69.1628557437709 | etot = -48.4966725768801 +281000 ekin = 10.1137684706805 | erot = 10.9135096018603 | epot = -69.5239506554908 | etot = -48.49667258295 +282000 ekin = 10.2288689015713 | erot = 11.1422719920843 | epot = -69.8678134801848 | etot = -48.4966725865291 +283000 ekin = 10.2769463822287 | erot = 11.3646568092218 | epot = -70.1382757810685 | etot = -48.496672589618 +284000 ekin = 10.2298350175643 | erot = 11.5634949517897 | epot = -70.2900025609874 | etot = -48.4966725916333 +285000 ekin = 10.0723248849486 | erot = 11.7243250964812 | epot = -70.2933225738249 | etot = -48.4966725923951 +286000 ekin = 9.80394054073949 | erot = 11.8369977519994 | epot = -70.1376108847945 | etot = -48.4966725920556 +287000 ekin = 9.43655233184761 | erot = 11.8964493797707 | epot = -69.8296743025415 | etot = -48.4966725909232 +288000 ekin = 8.99013271756312 | erot = 11.9027405791562 | epot = -69.3895458860358 | etot = -48.4966725893165 +289000 ekin = 8.48857673812088 | erot = 11.8605226371614 | epot = -68.845771962788 | etot = -48.4966725875058 +290000 ekin = 7.9565131170632 | erot = 11.778072078097 | epot = -68.2312577808365 | etot = -48.4966725856763 +291000 ekin = 7.41785902589102 | erot = 11.6660397038366 | epot = -67.5805713135338 | etot = -48.4966725838062 +292000 ekin = 6.89736764547562 | erot = 11.5361414718234 | epot = -66.9301816988922 | etot = -48.4966725815931 +293000 ekin = 6.42572947191785 | erot = 11.400070184943 | epot = -66.3224722354505 | etot = -48.4966725785896 +294000 ekin = 6.04578762671093 | erot = 11.2687731411147 | epot = -65.8112333424662 | etot = -48.4966725746405 +295000 ekin = 5.81372000922306 | erot = 11.1519540391615 | epot = -65.4623466187836 | etot = -48.4966725703991 +296000 ekin = 5.78868895654533 | erot = 11.0574288852216 | epot = -65.3427904091805 | etot = -48.4966725674136 +297000 ekin = 6.01086247217827 | erot = 10.9900621222287 | epot = -65.4975971618208 | etot = -48.4966725674139 +298000 ekin = 6.47793511117819 | erot = 10.9505151838666 | epot = -65.9251228662535 | etot = -48.4966725712087 +299000 ekin = 7.13485226400034 | erot = 10.9343849129914 | epot = -66.5659097550918 | etot = -48.4966725781001 +300000 ekin = 7.88433986354594 | erot = 10.9323127585853 | epot = -67.3133252083742 | etot = -48.496672586243 +301000 ekin = 8.61282845352297 | erot = 10.9313732714636 | epot = -68.0408743185398 | etot = -48.4966725935533 +302000 ekin = 9.21908440274039 | erot = 10.9175582659858 | epot = -68.633315267177 | etot = -48.4966725984508 +303000 ekin = 9.63516616611897 | erot = 10.8787665670557 | epot = -69.0106053333789 | etot = -48.4966726002042 +304000 ekin = 9.83543476974171 | erot = 10.8074962358205 | epot = -69.1396036043407 | etot = -48.4966725987784 +305000 ekin = 9.83532020704072 | erot = 10.7023193346282 | epot = -69.0343121365665 | etot = -48.4966725948976 +306000 ekin = 9.68145093558513 | erot = 10.5677982812262 | epot = -68.7459218064566 | etot = -48.4966725896453 +307000 ekin = 9.43697927068104 | erot = 10.4129945423149 | epot = -68.3466463972406 | etot = -48.4966725842446 +308000 ekin = 9.16617244364725 | erot = 10.2491623578655 | epot = -67.9120073811779 | etot = -48.4966725796651 +309000 ekin = 8.92159986058929 | erot = 10.0874162913126 | epot = -67.5056887285674 | etot = -48.4966725766655 +310000 ekin = 8.73563094099929 | erot = 9.9371510361822 | epot = -67.169454552446 | etot = -48.4966725752645 +311000 ekin = 8.61913259828634 | erot = 9.80527711015154 | epot = -66.9210822838146 | etot = -48.4966725753767 +312000 ekin = 8.56355763426529 | erot = 9.69617071432065 | epot = -66.7564009251108 | etot = -48.4966725765249 +313000 ekin = 8.54744454664532 | erot = 9.61223302160909 | epot = -66.6563501463599 | etot = -48.4966725781055 +314000 ekin = 8.54471031353907 | erot = 9.55468856186606 | epot = -66.5960714549334 | etot = -48.4966725795283 +315000 ekin = 8.53582675036285 | erot = 9.52360081787041 | epot = -66.5561001482904 | etot = -48.4966725800572 +316000 ekin = 8.50947902793441 | erot = 9.51910773892181 | epot = -66.5252593469131 | etot = -48.4966725800569 +317000 ekin = 8.46528361595108 | erot = 9.54310287693593 | epot = -66.5050590717006 | etot = -48.4966725788136 +318000 ekin = 8.42148334748388 | erot = 9.59812356341528 | epot = -66.516279487461 | etot = -48.4966725765619 +319000 ekin = 8.41172051674332 | erot = 9.68666529074796 | epot = -66.5950583814326 | etot = -48.4966725739414 +320000 ekin = 8.47631024940413 | erot = 9.81010411287936 | epot = -66.7830869341493 | etot = -48.4966725718658 +321000 ekin = 8.64981485679785 | erot = 9.96750014912045 | epot = -67.1139875771456 | etot = -48.4966725712273 +322000 ekin = 8.94886501909668 | erot = 10.1545796242721 | epot = -67.6001172159167 | etot = -48.4966725725479 +323000 ekin = 9.36436094198863 | erot = 10.3629464345255 | epot = -68.2239799526584 | etot = -48.4966725761443 +324000 ekin = 9.85762299126876 | erot = 10.5807030497635 | epot = -68.9349986231461 | etot = -48.4966725821139 +325000 ekin = 10.3675336373896 | erot = 10.7915336066481 | epot = -69.6557398310563 | etot = -48.4966725870186 +326000 ekin = 10.8169039905069 | erot = 10.9780749030532 | epot = -70.2916514883353 | etot = -48.4966725947751 +327000 ekin = 11.1080827252351 | erot = 11.1278633890661 | epot = -70.7326187147602 | etot = -48.4966726004589 +328000 ekin = 11.1668072003252 | erot = 11.235581979109 | epot = -70.8990617815916 | etot = -48.4966726021574 +329000 ekin = 10.967403256679 | erot = 11.3047655940184 | epot = -70.768841449617 | etot = -48.4966725989195 +330000 ekin = 10.5471219088133 | erot = 11.3459152750385 | epot = -70.3897097754691 | etot = -48.4966725916173 +331000 ekin = 9.99817977290763 | erot = 11.3709343468917 | epot = -69.8657867027959 | etot = -48.4966725829966 +332000 ekin = 9.43640210782927 | erot = 11.3868472546632 | epot = -69.319921938518 | etot = -48.4966725760255 +333000 ekin = 8.9627531487633 | erot = 11.3930028323085 | epot = -68.8524285534325 | etot = -48.4966725723606 +334000 ekin = 8.63845657354969 | erot = 11.3827647269613 | epot = -68.5178938722226 | etot = -48.4966725717116 +335000 ekin = 8.47696736450443 | erot = 11.3460820193678 | epot = -68.3197219598737 | etot = -48.4966725760015 +336000 ekin = 8.45129453005634 | erot = 11.2716956099987 | epot = -68.2196627183468 | etot = -48.4966725782917 +337000 ekin = 8.52855094860833 | erot = 11.1567863476686 | epot = -68.1820098764218 | etot = -48.4966725801449 +338000 ekin = 8.67667036350951 | erot = 11.0029242666098 | epot = -68.1762672115551 | etot = -48.4966725814358 +339000 ekin = 8.86840718542881 | erot = 10.8141117179184 | epot = -68.1791914857273 | etot = -48.4966725823801 +340000 ekin = 9.08074049345715 | erot = 10.5949858590616 | epot = -68.1723989357497 | etot = -48.4966725832309 +341000 ekin = 9.29280025524277 | erot = 10.3497144840129 | epot = -68.1391873233524 | etot = -48.4966725840967 +342000 ekin = 9.48478364392253 | erot = 10.0817821314002 | epot = -68.0632383602021 | etot = -48.4966725848794 +343000 ekin = 9.63889599726108 | erot = 9.7944839703947 | epot = -67.930052552996 | etot = -48.4966725853402 +344000 ekin = 9.7417975009077 | erot = 9.49171920193303 | epot = -67.7301892880911 | etot = -48.4966725852504 +345000 ekin = 9.78689625544432 | erot = 9.17855510441859 | epot = -67.4621239444743 | etot = -48.4966725846114 +346000 ekin = 9.77487619979532 | erot = 8.86098115604089 | epot = -67.1325299394068 | etot = -48.4966725835706 +347000 ekin = 9.71190434740935 | erot = 8.54542801630241 | epot = -66.7540049461477 | etot = -48.4966725824359 +348000 ekin = 9.60626623887659 | erot = 8.23797752716905 | epot = -66.340916347539 | etot = -48.4966725814934 +349000 ekin = 9.46512205487934 | erot = 7.94382241630924 | epot = -65.9056170520946 | etot = -48.496672580906 +350000 ekin = 9.29263921345274 | erot = 7.66718775573895 | epot = -65.4564995498442 | etot = -48.4966725806525 +351000 ekin = 9.09030704038404 | erot = 7.41172558158068 | epot = -64.9987052024842 | etot = -48.4966725805195 +352000 ekin = 8.85964507189034 | erot = 7.18116708502939 | epot = -64.5374847370686 | etot = -48.4966725801489 +353000 ekin = 8.60706719309285 | erot = 6.97993996553063 | epot = -64.083679737657 | etot = -48.4966725790335 +354000 ekin = 8.35365998674884 | erot = 6.81451510372734 | epot = -63.664847665859 | etot = -48.4966725753828 +355000 ekin = 8.13817060763887 | erot = 6.69316622833436 | epot = -63.3280094087146 | etot = -48.4966725727414 +356000 ekin = 8.00303344814134 | erot = 6.62071403038222 | epot = -63.120420047619 | etot = -48.4966725690954 +357000 ekin = 8.00329594799677 | erot = 6.60119920913289 | epot = -63.101167722592 | etot = -48.4966725654624 +358000 ekin = 8.19390069539973 | erot = 6.6365500519995 | epot = -63.3271233108175 | etot = -48.4966725634183 +359000 ekin = 8.60851483666456 | erot = 6.72479591296309 | epot = -63.8299833140449 | etot = -48.4966725644172 +360000 ekin = 9.24022555642119 | erot = 6.85875874182178 | epot = -64.5956568672064 | etot = -48.4966725689635 +361000 ekin = 10.0343517665272 | erot = 7.02601171013287 | epot = -65.5570360531664 | etot = -48.4966725765063 +362000 ekin = 10.8949623485035 | erot = 7.21007448017166 | epot = -66.6017094133605 | etot = -48.4966725846853 +363000 ekin = 11.7154060071658 | erot = 7.39407842266489 | epot = -67.606157020532 | etot = -48.4966725907012 +364000 ekin = 12.40572233359 | erot = 7.56453665264199 | epot = -68.4669315836044 | etot = -48.4966725973724 +365000 ekin = 12.8900700952231 | erot = 7.71262358053191 | epot = -69.0993662750143 | etot = -48.4966725992593 +366000 ekin = 13.1382701917079 | erot = 7.83636021672802 | epot = -69.4713030061121 | etot = -48.4966725976761 +367000 ekin = 13.1662433494648 | erot = 7.94108342053015 | epot = -69.6039993641331 | etot = -48.4966725941382 +368000 ekin = 13.021625732222 | erot = 8.03746300620857 | epot = -69.5557613271402 | etot = -48.4966725887097 +369000 ekin = 12.7699639205452 | erot = 8.13884083906406 | epot = -69.405477343072 | etot = -48.4966725834627 +370000 ekin = 12.4763633941236 | erot = 8.25852807052614 | epot = -69.2315640445023 | etot = -48.4966725798526 +371000 ekin = 12.1883522141967 | erot = 8.40712894602482 | epot = -69.0921537380662 | etot = -48.4966725778446 +372000 ekin = 11.9337668267027 | erot = 8.59209712214833 | epot = -69.0225365257837 | etot = -48.4966725769327 +373000 ekin = 11.7268114357708 | erot = 8.81820188226925 | epot = -69.0416858944192 | etot = -48.4966725763792 +374000 ekin = 11.5751062922416 | erot = 9.08799140196931 | epot = -69.1597702703733 | etot = -48.4966725761623 +375000 ekin = 11.4816771194464 | erot = 9.40179119698654 | epot = -69.3801408929934 | etot = -48.4966725765605 +376000 ekin = 11.441524446261 | erot = 9.75725267435531 | epot = -69.6954496985913 | etot = -48.4966725779749 +377000 ekin = 11.4364317356708 | erot = 10.1487019288236 | epot = -70.0818062452136 | etot = -48.4966725807192 +378000 ekin = 11.4326847178226 | erot = 10.5666289070243 | epot = -70.4959862088629 | etot = -48.496672584016 +379000 ekin = 11.3879261245005 | erot = 10.9960382478638 | epot = -70.8806369609932 | etot = -48.4966725886289 +380000 ekin = 11.2500883026257 | erot = 11.4211944009614 | epot = -71.1679552963687 | etot = -48.4966725927816 +381000 ekin = 10.972692122943 | erot = 11.826929103362 | epot = -71.2962938220293 | etot = -48.4966725957243 +382000 ekin = 10.52816021539 | erot = 12.1993149200452 | epot = -71.2241477321915 | etot = -48.4966725967563 +383000 ekin = 9.91669157180962 | erot = 12.5275908716532 | epot = -70.9409550387057 | etot = -48.4966725952429 +384000 ekin = 9.1730149286383 | erot = 12.8043890136506 | epot = -70.47407653408 | etot = -48.4966725917911 +385000 ekin = 8.36601181966598 | erot = 13.0251847436255 | epot = -69.8878691486834 | etot = -48.4966725853919 +386000 ekin = 7.59336935509946 | erot = 13.1937587055527 | epot = -69.2838006385302 | etot = -48.496672577878 +387000 ekin = 6.96355937778721 | erot = 13.3174316291766 | epot = -68.7776635784506 | etot = -48.4966725714869 +388000 ekin = 6.56667711261966 | erot = 13.4028350179168 | epot = -68.4661846989115 | etot = -48.4966725683751 +389000 ekin = 6.4452691147135 | erot = 13.4523416306507 | epot = -68.3942833609254 | etot = -48.4966726155612 +390000 ekin = 6.40022004920912 | erot = 13.5413190040259 | epot = -68.4382116193753 | etot = -48.4966725661403 +391000 ekin = 6.74670657784131 | erot = 13.6308036790081 | epot = -68.8741828739401 | etot = -48.4966726170907 +392000 ekin = 7.2705391073813 | erot = 13.5318497226518 | epot = -69.2990614444314 | etot = -48.4966726143983 +393000 ekin = 7.84211066748368 | erot = 13.3471669898704 | epot = -69.685950275308 | etot = -48.4966726179539 +394000 ekin = 8.41137168862949 | erot = 13.0851416289779 | epot = -69.9931859369659 | etot = -48.4966726193585 +395000 ekin = 8.94777378647123 | erot = 12.7509585841161 | epot = -70.1954049894802 | etot = -48.4966726188928 +396000 ekin = 9.44412388892699 | erot = 12.3562529221245 | epot = -70.2970494281421 | etot = -48.4966726170906 +397000 ekin = 9.91050995592809 | erot = 11.9175382863765 | epot = -70.3247208568255 | etot = -48.4966726145209 +398000 ekin = 10.3672265667405 | erot = 11.4545225019134 | epot = -70.3184216802706 | etot = -48.4966726116167 +399000 ekin = 10.8377881060969 | erot = 10.9888166293374 | epot = -70.3232773445268 | etot = -48.4966726090925 +400000 ekin = 11.3412083655784 | erot = 10.5421455765191 | epot = -70.3800265494431 | etot = -48.4966726073456 +401000 ekin = 11.8856989725166 | erot = 10.1353050509382 | epot = -70.5176766301186 | etot = -48.4966726066638 +402000 ekin = 12.4648693384578 | erot = 9.78704273787232 | epot = -70.7485846834432 | etot = -48.4966726071131 +403000 ekin = 13.0574032172325 | erot = 9.5128760737579 | epot = -71.0669518996327 | etot = -48.4966726086423 +404000 ekin = 13.62915634253 | erot = 9.32384163730287 | epot = -71.4496705902163 | etot = -48.4966726103835 +405000 ekin = 14.1398204789976 | erot = 9.22499609598332 | epot = -71.8614891889854 | etot = -48.4966726140045 +406000 ekin = 14.5379075449307 | erot = 9.214739936244 | epot = -72.2493200997808 | etot = -48.4966726186061 +407000 ekin = 14.7678000074139 | erot = 9.28285845908595 | epot = -72.5473310902443 | etot = -48.4966726237445 +408000 ekin = 14.7748392328133 | erot = 9.41288741277312 | epot = -72.6843992736487 | etot = -48.4966726280623 +409000 ekin = 14.5211191200334 | erot = 9.58494933065888 | epot = -72.6027410803731 | etot = -48.4966726296808 +410000 ekin = 14.0080722078323 | erot = 9.780506516484 | epot = -72.2852513516104 | etot = -48.4966726272942 +411000 ekin = 13.2885633490821 | erot = 9.98745844074488 | epot = -71.7726944110176 | etot = -48.4966726211907 +412000 ekin = 12.4602105802628 | erot = 10.2020245096471 | epot = -71.1589077031306 | etot = -48.4966726132206 +413000 ekin = 11.6411968847745 | erot = 10.4265056500176 | epot = -70.5643751405642 | etot = -48.4966726057721 +414000 ekin = 10.9403488034793 | erot = 10.6647067440041 | epot = -70.1017281481897 | etot = -48.4966726007063 +415000 ekin = 10.4337835958954 | erot = 10.9176175688985 | epot = -69.8480737636843 | etot = -48.4966725988903 +416000 ekin = 10.1537726116244 | erot = 11.1808649833009 | epot = -69.8313101952265 | etot = -48.4966726003011 +417000 ekin = 10.0887098231028 | erot = 11.4440532452132 | epot = -70.0294356728343 | etot = -48.4966726045183 +418000 ekin = 10.1900748296408 | erot = 11.6914864860004 | epot = -70.3782339258458 | etot = -48.4966726102046 +419000 ekin = 10.3882021396926 | erot = 11.9042621356366 | epot = -70.7891368916753 | etot = -48.4966726163462 +420000 ekin = 10.6068294649483 | erot = 12.0629207258313 | epot = -71.1664228124895 | etot = -48.4966726217099 +421000 ekin = 10.7783620216856 | erot = 12.1507790873647 | epot = -71.4258137343316 | etot = -48.4966726252813 +422000 ekin = 10.8559244969741 | erot = 12.157227583968 | epot = -71.5098247075273 | etot = -48.4966726265852 +423000 ekin = 10.8187145658756 | erot = 12.0798940410381 | epot = -71.3952812326911 | etot = -48.4966726257774 +424000 ekin = 10.6702271597672 | erot = 11.9248162769271 | epot = -71.0917160600862 | etot = -48.4966726233918 +425000 ekin = 10.432682376079 | erot = 11.7046834731879 | epot = -70.634038469227 | etot = -48.49667261996 +426000 ekin = 10.1418512279923 | erot = 11.4360680199872 | epot = -70.0745918638435 | etot = -48.4966726158641 +427000 ekin = 9.84290131620358 | erot = 11.1364780215289 | epot = -69.4760519492654 | etot = -48.4966726115329 +428000 ekin = 9.58662756132271 | erot = 10.8219607622248 | epot = -68.9052609309321 | etot = -48.4966726073846 +429000 ekin = 9.42385367701729 | erot = 10.5054247282245 | epot = -68.425951009597 | etot = -48.4966726043552 +430000 ekin = 9.39326971066484 | erot = 10.1945970633525 | epot = -68.0845393772879 | etot = -48.4966726032706 +431000 ekin = 9.51026104609048 | erot = 9.89118956778029 | epot = -67.8981232184479 | etot = -48.4966726045772 +432000 ekin = 9.76020464993469 | erot = 9.59158522244582 | epot = -67.8484624803373 | etot = -48.4966726079568 +433000 ekin = 10.1011132166032 | erot = 9.28935747992221 | epot = -67.8871433087259 | etot = -48.4966726122005 +434000 ekin = 10.4772946453592 | erot = 8.97915707057065 | epot = -67.953124331572 | etot = -48.4966726156421 +435000 ekin = 10.8390965471279 | erot = 8.66047090163762 | epot = -67.9962400658339 | etot = -48.4966726170684 +436000 ekin = 11.1581846565891 | erot = 8.3392707492989 | epot = -67.9941280217496 | etot = -48.4966726158617 +437000 ekin = 11.4322684558167 | erot = 8.02673002727517 | epot = -67.9556710974744 | etot = -48.4966726143825 +438000 ekin = 11.667172080674 | erot = 7.73476573347702 | epot = -67.8986104279902 | etot = -48.4966726138391 +439000 ekin = 11.8579368223507 | erot = 7.47155579534428 | epot = -67.8261652326396 | etot = -48.4966726149446 +440000 ekin = 11.9818235336974 | erot = 7.23965689696261 | epot = -67.7181530477202 | etot = -48.4966726170602 +441000 ekin = 12.0063643091956 | erot = 7.03716778990077 | epot = -67.5402047178279 | etot = -48.4966726187316 +442000 ekin = 11.9008309355903 | erot = 6.85995053951222 | epot = -67.2574540950028 | etot = -48.4966726199003 +443000 ekin = 11.6372457710069 | erot = 6.70222774768632 | epot = -66.8361461367792 | etot = -48.496672618086 +444000 ekin = 11.2404935703067 | erot = 6.56274006493714 | epot = -66.2999062491787 | etot = -48.4966726139348 +445000 ekin = 10.7717210496791 | erot = 6.44292159848536 | epot = -65.7113152554569 | etot = -48.4966726072924 +446000 ekin = 10.3146345399971 | erot = 6.34495994126715 | epot = -65.1562670843461 | etot = -48.4966726030818 +447000 ekin = 9.93895886679998 | erot = 6.27103072197052 | epot = -64.7066621875731 | etot = -48.4966725988026 +448000 ekin = 9.70550645608578 | erot = 6.22337425450189 | epot = -64.4255533068205 | etot = -48.4966725962328 +449000 ekin = 9.65303357368844 | erot = 6.20344657438156 | epot = -64.3531527440187 | etot = -48.4966725959487 +450000 ekin = 9.78741215229977 | erot = 6.2110055622371 | epot = -64.4950903141346 | etot = -48.4966725995977 +451000 ekin = 10.0726697695314 | erot = 6.24121610507662 | epot = -64.8105584783937 | etot = -48.4966726037857 +452000 ekin = 10.4498627201613 | erot = 6.28789558017872 | epot = -65.2344309085489 | etot = -48.4966726082089 +453000 ekin = 10.8573529820916 | erot = 6.34427199361566 | epot = -65.6982975880137 | etot = -48.4966726123064 +454000 ekin = 11.2383729595004 | erot = 6.40217211179823 | epot = -66.1372176874595 | etot = -48.4966726161609 +455000 ekin = 11.5411597564324 | erot = 6.45158842061081 | epot = -66.4894207971864 | etot = -48.4966726201432 +456000 ekin = 11.7145965069649 | erot = 6.4809593201101 | epot = -66.6922284512886 | etot = -48.4966726242136 +457000 ekin = 11.7080889257685 | erot = 6.4790494806095 | epot = -66.6838110338662 | etot = -48.4966726274882 +458000 ekin = 11.4817974385095 | erot = 6.43838338687774 | epot = -66.4168534538014 | etot = -48.4966726284142 +459000 ekin = 11.0260461729846 | erot = 6.35890594746662 | epot = -65.8816247459421 | etot = -48.4966726254909 +460000 ekin = 10.3811213891568 | erot = 6.25005112058627 | epot = -65.1278451279094 | etot = -48.4966726181663 +461000 ekin = 9.645004007251 | erot = 6.13001722353708 | epot = -64.2716938384256 | etot = -48.4966726076375 +462000 ekin = 8.96155334211992 | erot = 6.02325653342169 | epot = -63.4814824659819 | etot = -48.4966725904403 +463000 ekin = 8.49356022965856 | erot = 5.96064229272574 | epot = -62.9508751084221 | etot = -48.4966725860378 +464000 ekin = 8.31098322700801 | erot = 5.95399558727495 | epot = -62.7616514011101 | etot = -48.4966725868272 +465000 ekin = 8.41527289817271 | erot = 6.00555163247446 | epot = -62.9174971228056 | etot = -48.4966725921584 +466000 ekin = 8.74071951180857 | erot = 6.10745202461889 | epot = -63.3448441360501 | etot = -48.4966725996226 +467000 ekin = 8.8864065486669 | erot = 6.32601497544667 | epot = -63.7090940528194 | etot = -48.4966725287058 +468000 ekin = 9.07505160348781 | erot = 6.75512448014557 | epot = -64.3268486409024 | etot = -48.496672557269 +469000 ekin = 9.43618930734023 | erot = 6.98018590412308 | epot = -64.9130477258384 | etot = -48.4966725143751 +470000 ekin = 9.53891928920126 | erot = 7.05614003958624 | epot = -65.091731842129 | etot = -48.4966725133415 +471000 ekin = 9.47129866753448 | erot = 7.09012582281433 | epot = -65.0580969997056 | etot = -48.4966725093568 +472000 ekin = 9.2921903929762 | erot = 7.08038845065489 | epot = -64.8692513475735 | etot = -48.4966725039424 +473000 ekin = 9.07859106352921 | erot = 7.03223766268143 | epot = -64.6075012244862 | etot = -48.4966724982756 +474000 ekin = 8.90859119080075 | erot = 6.95657374548138 | epot = -64.3618374293708 | etot = -48.4966724930887 +475000 ekin = 8.85085237799473 | erot = 6.86788557833288 | epot = -64.2154104452115 | etot = -48.4966724888839 +476000 ekin = 8.95844704218284 | erot = 6.78173938273948 | epot = -64.2368589109303 | etot = -48.496672486008 +477000 ekin = 9.2644564286688 | erot = 6.71235576621399 | epot = -64.4734846831893 | etot = -48.4966724883065 +478000 ekin = 9.75673758778777 | erot = 6.67310243752362 | epot = -64.9265125144516 | etot = -48.4966724891402 +479000 ekin = 10.4083719413681 | erot = 6.67104131555415 | epot = -65.5760857487059 | etot = -48.4966724917836 +480000 ekin = 11.178638769262 | erot = 6.70609770630459 | epot = -66.3814089720533 | etot = -48.4966724964866 +481000 ekin = 11.955017983466 | erot = 6.7757371292224 | epot = -67.22742764226 | etot = -48.4966725295717 +482000 ekin = 12.1969877155843 | erot = 6.9718210159753 | epot = -67.665481132394 | etot = -48.4966724008345 +483000 ekin = 12.8315687002499 | erot = 7.27453378452712 | epot = -68.6027750199974 | etot = -48.4966725352203 +484000 ekin = 13.1379089548664 | erot = 7.35121017886252 | epot = -68.9857915492807 | etot = -48.4966724155518 +485000 ekin = 13.1455744815507 | erot = 7.3913203100864 | epot = -69.033567208332 | etot = -48.4966724166949 +486000 ekin = 12.8847677060002 | erot = 7.41820327753848 | epot = -68.7996433974538 | etot = -48.4966724139151 +487000 ekin = 12.3995023295787 | erot = 7.43730294201701 | epot = -68.3334776794578 | etot = -48.4966724078621 +488000 ekin = 11.7801246298361 | erot = 7.45872842910054 | epot = -67.7355254588077 | etot = -48.496672399871 +489000 ekin = 11.1454971167096 | erot = 7.49387389625014 | epot = -67.1360434047318 | etot = -48.4966723917721 +490000 ekin = 10.6174118656957 | erot = 7.55177149144182 | epot = -66.6658557429297 | etot = -48.4966723857921 +491000 ekin = 10.2893788237472 | erot = 7.63548116164754 | epot = -66.421532369588 | etot = -48.4966723841933 +492000 ekin = 10.1956274376079 | erot = 7.73922358370761 | epot = -66.4315234096592 | etot = -48.4966723883437 +493000 ekin = 10.2924671649501 | erot = 7.84793186663804 | epot = -66.6370714291378 | etot = -48.4966723975496 +494000 ekin = 10.4668249564047 | erot = 7.94111684625574 | epot = -66.9046142110857 | etot = -48.4966724084252 +495000 ekin = 10.5791383441902 | erot = 8.00124026343994 | epot = -67.0770510235029 | etot = -48.4966724158728 +496000 ekin = 10.5277635544026 | erot = 8.02342438970481 | epot = -67.0478603599964 | etot = -48.496672415889 +497000 ekin = 10.3008638581338 | erot = 8.02081822152689 | epot = -66.8183544878886 | etot = -48.496672408228 +498000 ekin = 9.98303008285126 | erot = 8.02168645223716 | epot = -66.5013889316258 | etot = -48.4966723965374 +499000 ekin = 9.71342589188279 | erot = 8.05962720415388 | epot = -66.2697254819054 | etot = -48.4966723858687 +500000 ekin = 9.62351689111993 | erot = 8.16244515238151 | epot = -66.2826344234889 | etot = -48.4966723799875 +501000 ekin = 9.78787333396133 | erot = 8.34447303671244 | epot = -66.6290187508761 | etot = -48.4966723802023 +502000 ekin = 10.2050108702547 | erot = 8.6037048525824 | epot = -67.3053881086344 | etot = -48.4966723857973 +503000 ekin = 10.8051989674815 | erot = 8.92246829122841 | epot = -68.2243396539195 | etot = -48.4966723952096 +504000 ekin = 11.4710453970551 | erot = 9.26984220622738 | epot = -69.2375600102568 | etot = -48.4966724069743 +505000 ekin = 12.0583532743051 | erot = 9.60506055563649 | epot = -70.1600862495841 | etot = -48.4966724196425 +506000 ekin = 12.4169616299833 | erot = 9.88273601247277 | epot = -70.796370073167 | etot = -48.4966724307109 +507000 ekin = 12.4225762032897 | erot = 10.0614429671731 | epot = -70.9806916066885 | etot = -48.4966724362257 +508000 ekin = 12.0224546478147 | erot = 10.1150484290289 | epot = -70.634175509719 | etot = -48.4966724328754 +509000 ekin = 11.2713256108322 | erot = 10.0417150355121 | epot = -69.8097130672669 | etot = -48.4966724209226 +510000 ekin = 10.3259224264659 | erot = 9.86440101433983 | epot = -68.6869958452246 | etot = -48.4966724044189 +511000 ekin = 9.39566767794845 | erot = 9.62224126640847 | epot = -67.5145813329448 | etot = -48.4966723885879 +512000 ekin = 8.67739606863532 | erot = 9.3582345202646 | epot = -66.5323029667131 | etot = -48.4966723778132 +513000 ekin = 8.30173505002016 | erot = 9.10874451686367 | epot = -65.907151940734 | etot = -48.4966723738502 +514000 ekin = 8.31133758542276 | erot = 8.90213046048018 | epot = -65.7101404213344 | etot = -48.4966723754314 +515000 ekin = 8.65105183703162 | erot = 8.75142823022383 | epot = -65.8991524514168 | etot = -48.4966723841614 +516000 ekin = 9.19545504802738 | erot = 8.6502059078921 | epot = -66.3423333511625 | etot = -48.496672395243 +517000 ekin = 9.7894801348344 | erot = 8.58459334665713 | epot = -66.8707458886812 | etot = -48.4966724071896 +518000 ekin = 10.2719405203476 | erot = 8.53610767676887 | epot = -67.3047206152534 | etot = -48.496672418137 +519000 ekin = 10.503561904012 | erot = 8.48509741611018 | epot = -67.4853317484724 | etot = -48.4966724283503 +520000 ekin = 10.3837804905294 | erot = 8.41855293461474 | epot = -67.2990058538689 | etot = -48.4966724287248 +521000 ekin = 9.91971480318631 | erot = 8.33012920358482 | epot = -66.7465164260311 | etot = -48.4966724192599 +522000 ekin = 9.25580910208737 | erot = 8.22471517243627 | epot = -65.9771966778249 | etot = -48.4966724033013 +523000 ekin = 8.61677254374638 | erot = 8.11873116214327 | epot = -65.2321760933171 | etot = -48.4966723874275 +524000 ekin = 8.22312599625895 | erot = 8.03533827060582 | epot = -64.7551366426722 | etot = -48.4966723758074 +525000 ekin = 8.23096919100507 | erot = 7.99952905911197 | epot = -64.7271706204061 | etot = -48.4966723702891 +526000 ekin = 8.70541343274283 | erot = 8.03327780735268 | epot = -65.2353636116848 | etot = -48.4966723715893 +527000 ekin = 9.61054447390767 | erot = 8.14859195675917 | epot = -66.2558088113888 | etot = -48.496672380722 +528000 ekin = 10.8064190210713 | erot = 8.34203048709499 | epot = -67.6451219043045 | etot = -48.4966723961382 +529000 ekin = 12.074894702288 | erot = 8.593011410005 | epot = -69.164578526047 | etot = -48.496672413754 +530000 ekin = 13.177289905511 | erot = 8.86731230206088 | epot = -70.5412746358855 | etot = -48.4966724283136 +531000 ekin = 13.9222479331122 | erot = 9.12596646770331 | epot = -71.5448868368323 | etot = -48.4966724360168 +532000 ekin = 14.2109040111186 | erot = 9.33621159855988 | epot = -72.0437880461509 | etot = -48.4966724364724 +533000 ekin = 14.03934960496 | erot = 9.47948522973857 | epot = -72.0155072660371 | etot = -48.4966724313386 +534000 ekin = 13.4765937111696 | erot = 9.55437050364981 | epot = -71.5276366365961 | etot = -48.4966724217767 +535000 ekin = 12.6476855099239 | erot = 9.57521298729339 | epot = -70.719570906088 | etot = -48.4966724088707 +536000 ekin = 11.7187499511252 | erot = 9.56662150347728 | epot = -69.782043849765 | etot = -48.4966723951626 +537000 ekin = 10.8667161280631 | erot = 9.55558575452886 | epot = -68.9189742663218 | etot = -48.4966723837298 +538000 ekin = 10.2407642555984 | erot = 9.56460479407725 | epot = -68.3020414264008 | etot = -48.4966723767251 +539000 ekin = 9.93256310304282 | erot = 9.60813474980997 | epot = -68.0373702277795 | etot = -48.4966723749267 +540000 ekin = 9.96635059453905 | erot = 9.69366995175983 | epot = -68.1566929214946 | etot = -48.4966723751957 +541000 ekin = 10.3033434565407 | erot = 9.8245277345196 | epot = -68.6245435736411 | etot = -48.4966723825808 +542000 ekin = 10.8374546470991 | erot = 9.99210203730023 | epot = -69.3262290764191 | etot = -48.4966723920197 +543000 ekin = 11.4320363085197 | erot = 10.1839460986223 | epot = -70.112654808752 | etot = -48.49667240161 +544000 ekin = 11.9481549487224 | erot = 10.3868550357396 | epot = -70.8316823940766 | etot = -48.4966724096146 +545000 ekin = 12.2696023021453 | erot = 10.5892508891687 | epot = -71.355525606049 | etot = -48.496672414735 +546000 ekin = 12.3217483706317 | erot = 10.7831241362942 | epot = -71.6015449232215 | etot = -48.4966724162956 +547000 ekin = 12.081509089866 | erot = 10.9652333442778 | epot = -71.5434148484535 | etot = -48.4966724143097 +548000 ekin = 11.5772594483449 | erot = 11.1370572249196 | epot = -71.2109890828336 | etot = -48.4966724095691 +549000 ekin = 10.8796146423279 | erot = 11.302741530119 | epot = -70.6790285756037 | etot = -48.4966724031568 +550000 ekin = 10.0861650600912 | erot = 11.4673420616849 | epot = -70.0501795180752 | etot = -48.4966723962991 +551000 ekin = 9.30420856259773 | erot = 11.634606251307 | epot = -69.4354872039898 | etot = -48.496672390085 +552000 ekin = 8.63456852526814 | erot = 11.8051739021451 | epot = -68.9364148128166 | etot = -48.4966723854034 +553000 ekin = 8.15765857157046 | erot = 11.9755314527545 | epot = -68.6298624072797 | etot = -48.4966723829548 +554000 ekin = 7.92204387539979 | erot = 12.1379035109624 | epot = -68.5566197695225 | etot = -48.4966723831603 +555000 ekin = 7.93668594973216 | erot = 12.2813102396174 | epot = -68.7146685753788 | etot = -48.4966723860292 +556000 ekin = 8.16908147835047 | erot = 12.3937793343126 | epot = -69.059533203634 | etot = -48.4966723909709 +557000 ekin = 8.55144497224257 | erot = 12.4654791728174 | epot = -69.5135965419306 | etot = -48.4966723968706 +558000 ekin = 8.99506879129248 | erot = 12.4919043884456 | epot = -69.9836455820569 | etot = -48.4966724023188 +559000 ekin = 9.40988612193456 | erot = 12.4759637500203 | epot = -70.3825222780999 | etot = -48.4966724061451 +560000 ekin = 9.72239125486885 | erot = 12.4279361390898 | epot = -70.6469998019808 | etot = -48.4966724080221 +561000 ekin = 9.88412985930847 | erot = 12.3629252843479 | epot = -70.7437275520998 | etot = -48.4966724084435 +562000 ekin = 9.87014392585068 | erot = 12.2969140239501 | epot = -70.6637303577301 | etot = -48.4966724079293 +563000 ekin = 9.67269052976824 | erot = 12.2435461742289 | epot = -70.4129091123746 | etot = -48.4966724083774 +564000 ekin = 9.29561869654335 | erot = 12.2123745870678 | epot = -70.0046656891709 | etot = -48.4966724055598 +565000 ekin = 8.77967610188736 | erot = 12.2075615848959 | epot = -69.4839100879458 | etot = -48.4966724011626 +566000 ekin = 8.19459477305683 | erot = 12.2284388471579 | epot = -68.9197060161937 | etot = -48.4966723959789 +567000 ekin = 7.62573923576375 | erot = 12.2693533996009 | epot = -68.3917650267332 | etot = -48.4966723913686 +568000 ekin = 7.1540405418275 | erot = 12.3199400383551 | epot = -67.9706529686644 | etot = -48.4966723884818 +569000 ekin = 6.83717313923576 | erot = 12.3666389683348 | epot = -67.7004844953262 | etot = -48.4966723877556 +570000 ekin = 6.69956781471509 | erot = 12.395512588354 | epot = -67.5917527919448 | etot = -48.4966723888758 +571000 ekin = 6.73320809607387 | erot = 12.3955019362998 | epot = -67.6253824234367 | etot = -48.496672391063 +572000 ekin = 6.90669043395716 | erot = 12.3609011894105 | epot = -67.7642640154729 | etot = -48.4966723921052 +573000 ekin = 7.18429647827011 | erot = 12.2951299554893 | epot = -67.976098828917 | etot = -48.4966723951576 +574000 ekin = 7.52006639760762 | erot = 12.2050646486002 | epot = -68.2218034429552 | etot = -48.4966723967474 +575000 ekin = 7.87441000635079 | erot = 12.0985403158716 | epot = -68.4696227188286 | etot = -48.4966723966062 +576000 ekin = 8.23152231491051 | erot = 11.986305371123 | epot = -68.714500081168 | etot = -48.4966723951345 +577000 ekin = 8.59621090785601 | erot = 11.8802945474195 | epot = -68.9731778483469 | etot = -48.4966723930714 +578000 ekin = 8.98550446113749 | erot = 11.7917589254008 | epot = -69.2739357776107 | etot = -48.4966723910724 +579000 ekin = 9.42040764628024 | erot = 11.7296557360612 | epot = -69.6467357718763 | etot = -48.4966723895348 +580000 ekin = 9.92026928431491 | erot = 11.6994636247578 | epot = -70.1164052980429 | etot = -48.4966723889702 +581000 ekin = 10.4812356258575 | erot = 11.703677625259 | epot = -70.6815856415275 | etot = -48.496672390411 +582000 ekin = 11.0803741505447 | erot = 11.7381628956607 | epot = -71.3152094398488 | etot = -48.4966723936434 +583000 ekin = 11.6832905431688 | erot = 11.789805158158 | epot = -71.9697681008392 | etot = -48.4966723995124 +584000 ekin = 12.2265963016612 | erot = 11.8360805991666 | epot = -72.5593493091893 | etot = -48.4966724083615 +585000 ekin = 12.6146924453256 | erot = 11.8453302035176 | epot = -72.9566950678144 | etot = -48.4966724189713 +586000 ekin = 12.7381776542714 | erot = 11.7813880280281 | epot = -73.0162381105139 | etot = -48.4966724282144 +587000 ekin = 12.5064805858531 | erot = 11.6131474320443 | epot = -72.6163004503738 | etot = -48.4966724324764 +588000 ekin = 11.8864734315354 | erot = 11.3251009525692 | epot = -71.7082468122181 | etot = -48.4966724281136 +589000 ekin = 10.9473869135865 | erot = 10.9235098587313 | epot = -70.3675691878643 | etot = -48.4966724155465 +590000 ekin = 9.8603569687158 | erot = 10.4344934450019 | epot = -68.7915228117525 | etot = -48.4966723980348 +591000 ekin = 8.85631509729197 | erot = 9.89621562656566 | epot = -67.2492031047675 | etot = -48.4966723809099 +592000 ekin = 8.15513077390852 | erot = 9.34935781093818 | epot = -66.0011609547222 | etot = -48.4966723698755 +593000 ekin = 7.8886066686561 | erot = 8.82965609782248 | epot = -65.2149351345734 | etot = -48.4966723680948 +594000 ekin = 8.05760926838463 | erot = 8.36349649524626 | epot = -64.9177781380018 | etot = -48.4966723743709 +595000 ekin = 8.55177999820547 | erot = 7.96715997630488 | epot = -65.0156123582395 | etot = -48.4966723837292 +596000 ekin = 9.20240795646935 | erot = 7.64971555626626 | epot = -65.3487959079192 | etot = -48.4966723951836 +597000 ekin = 9.82563991120174 | erot = 7.41365255179059 | epot = -65.7359648663368 | etot = -48.4966724033444 +598000 ekin = 10.2831958981737 | erot = 7.25474571557566 | epot = -66.0346140228186 | etot = -48.4966724090693 +599000 ekin = 10.482354848241 | erot = 7.16384844604204 | epot = -66.1428757065455 | etot = -48.4966724122625 +600000 ekin = 10.3776559577961 | erot = 7.12899314640775 | epot = -66.003321516627 | etot = -48.4966724124232 +601000 ekin = 9.97447570398641 | erot = 7.13881295944498 | epot = -65.609961072411 | etot = -48.4966724089796 +602000 ekin = 9.33239148590697 | erot = 7.18604650079972 | epot = -65.0151103886242 | etot = -48.4966724019175 +603000 ekin = 8.56059728310519 | erot = 7.26939823178089 | epot = -64.3266679073028 | etot = -48.4966723924168 +604000 ekin = 7.79844425920136 | erot = 7.39226229323277 | epot = -63.687378935498 | etot = -48.4966723830639 +605000 ekin = 7.18334355706252 | erot = 7.5587573348131 | epot = -63.2387732679006 | etot = -48.4966723760249 +606000 ekin = 6.82339792277614 | erot = 7.77079572205225 | epot = -63.0908660164404 | etot = -48.496672371612 +607000 ekin = 6.78106761293196 | erot = 8.02640715105649 | epot = -63.304147135455 | etot = -48.4966723714665 +608000 ekin = 7.06650520941636 | erot = 8.31925929522833 | epot = -63.8824368788021 | etot = -48.4966723741574 +609000 ekin = 7.64869014778026 | erot = 8.6406373788116 | epot = -64.7859999055606 | etot = -48.4966723789688 +610000 ekin = 8.45880674199481 | erot = 8.97898134765573 | epot = -65.9344604773792 | etot = -48.4966723877287 +611000 ekin = 9.40012632079646 | erot = 9.32028280858585 | epot = -67.2170815245449 | etot = -48.4966723951626 +612000 ekin = 10.372486444167 | erot = 9.65110388606836 | epot = -68.520262733295 | etot = -48.4966724030596 +613000 ekin = 11.2738822446324 | erot = 9.95564408209938 | epot = -69.7261987373353 | etot = -48.4966724106034 +614000 ekin = 12.0134738011361 | erot = 10.2166935700791 | epot = -70.7268397869989 | etot = -48.4966724157837 +615000 ekin = 12.5325228236193 | erot = 10.4217069667446 | epot = -71.4509022073077 | etot = -48.4966724169438 +616000 ekin = 12.825829471173 | erot = 10.5664745452712 | epot = -71.8889764296329 | etot = -48.4966724131887 +617000 ekin = 12.9484167494881 | erot = 10.6576196900895 | epot = -72.1027088453135 | etot = -48.4966724057359 +618000 ekin = 12.9984754660186 | erot = 10.7112673341617 | epot = -72.2064151974673 | etot = -48.4966723972869 +619000 ekin = 13.0833633892504 | erot = 10.7483523556568 | epot = -72.3283881359066 | etot = -48.4966723909994 +620000 ekin = 13.2805224347085 | erot = 10.7880868966295 | epot = -72.5652817201818 | etot = -48.4966723888438 +621000 ekin = 13.6153158271335 | erot = 10.8424788949131 | epot = -72.954467112884 | etot = -48.4966723908374 +622000 ekin = 14.0617052046194 | erot = 10.9128304449266 | epot = -73.4712080456802 | etot = -48.4966723961342 +623000 ekin = 14.5562524524307 | erot = 10.9888554748175 | epot = -74.0417803306096 | etot = -48.4966724033615 +624000 ekin = 15.0184966480745 | erot = 11.0501520933759 | epot = -74.5653211520102 | etot = -48.4966724105598 +625000 ekin = 15.374006744184 | erot = 11.0719318061442 | epot = -74.9426109654702 | etot = -48.496672415142 +626000 ekin = 15.5799785500752 | erot = 11.0340258807614 | epot = -75.1106768463473 | etot = -48.4966724155108 +627000 ekin = 15.638740686841 | erot = 10.9274345484131 | epot = -75.0628476476207 | etot = -48.4966724123666 +628000 ekin = 15.5850466430001 | erot = 10.7544368612038 | epot = -74.8361559130623 | etot = -48.4966724088584 +629000 ekin = 15.4527585940654 | erot = 10.522207406829 | epot = -74.4716384083982 | etot = -48.4966724075037 +630000 ekin = 15.2487640712961 | erot = 10.2369904052399 | epot = -73.9824268848523 | etot = -48.4966724083164 +631000 ekin = 14.954630859851 | erot = 9.9035059260959 | epot = -73.3548091954574 | etot = -48.4966724095105 +632000 ekin = 14.5471297167831 | erot = 9.52778248753166 | epot = -72.5715846136179 | etot = -48.4966724093032 +633000 ekin = 14.0259983537531 | erot = 9.11935081543026 | epot = -71.6420215736341 | etot = -48.4966724044507 +634000 ekin = 13.434893448857 | erot = 8.69195919080616 | epot = -70.6235250390008 | etot = -48.4966723993376 +635000 ekin = 12.8248958276813 | erot = 8.26734491141948 | epot = -69.5889131330689 | etot = -48.4966723939681 +636000 ekin = 12.2634798859135 | erot = 7.86620866042701 | epot = -68.6263609335985 | etot = -48.496672387258 +637000 ekin = 11.8378305092479 | erot = 7.50870022727772 | epot = -67.8432031169467 | etot = -48.496672380421 +638000 ekin = 11.6379266195945 | erot = 7.21309192660197 | epot = -67.3476909220984 | etot = -48.496672375902 +639000 ekin = 11.7309756692676 | erot = 6.9935850958859 | epot = -67.2212331387219 | etot = -48.4966723735684 +640000 ekin = 12.1483860993111 | erot = 6.85513197124742 | epot = -67.5001904465738 | etot = -48.4966723760153 +641000 ekin = 12.8580389630882 | erot = 6.79197676462279 | epot = -68.1466881105606 | etot = -48.4966723828496 +642000 ekin = 13.767624186513 | erot = 6.78663459553832 | epot = -69.0509311760037 | etot = -48.4966723939524 +643000 ekin = 14.7311148046468 | erot = 6.81269225388644 | epot = -70.0404794653527 | etot = -48.4966724068195 +644000 ekin = 15.5770857379193 | erot = 6.83998967566507 | epot = -70.9137478318837 | etot = -48.4966724182993 +645000 ekin = 16.1508405484789 | erot = 6.84150218311769 | epot = -71.4890151570364 | etot = -48.4966724254398 +646000 ekin = 16.3517339376772 | erot = 6.79972807946899 | epot = -71.6481344439803 | etot = -48.4966724268342 +647000 ekin = 16.1521813974457 | erot = 6.71011075270204 | epot = -71.3589645730051 | etot = -48.4966724228573 +648000 ekin = 15.5941452914098 | erot = 6.58036041645482 | epot = -70.6711781230536 | etot = -48.496672415189 +649000 ekin = 14.7689091850159 | erot = 6.42695236567124 | epot = -69.6925339566958 | etot = -48.4966724060086 +650000 ekin = 13.7897851521548 | erot = 6.27009414201309 | epot = -68.5565516914091 | etot = -48.4966723972413 +651000 ekin = 12.7827854663786 | erot = 6.12965793177462 | epot = -67.409115783844 | etot = -48.4966723856907 +652000 ekin = 11.8480628892552 | erot = 6.02011822002166 | epot = -66.3648534921166 | etot = -48.4966723828397 +653000 ekin = 11.0202985972919 | erot = 5.94865375220468 | epot = -65.465624731493 | etot = -48.4966723819965 +654000 ekin = 10.3091031180503 | erot = 5.91728137261365 | epot = -64.7230568731607 | etot = -48.4966723824968 +655000 ekin = 9.70839056864199 | erot = 5.92392072345228 | epot = -64.1289836756226 | etot = -48.4966723835284 +656000 ekin = 9.20726106546127 | erot = 5.96375787147846 | epot = -63.6676913212765 | etot = -48.4966723843368 +657000 ekin = 8.80019228929313 | erot = 6.03073521932157 | epot = -63.3275998929669 | etot = -48.4966723843521 +658000 ekin = 8.49429330435421 | erot = 6.11901386846824 | epot = -63.1099795561543 | etot = -48.4966723833319 +659000 ekin = 8.31163970837388 | erot = 6.22415392584487 | epot = -63.0324660157173 | etot = -48.4966723814985 +660000 ekin = 8.2857168726607 | erot = 6.34359481939331 | epot = -63.1259840714867 | etot = -48.4966723794327 +661000 ekin = 8.45063623879217 | erot = 6.47625697344822 | epot = -63.4235655907463 | etot = -48.4966723785059 +662000 ekin = 8.82527447336867 | erot = 6.62126989852133 | epot = -63.9432167515224 | etot = -48.4966723796324 +663000 ekin = 9.37687400888537 | erot = 6.77176565493101 | epot = -64.6453120552966 | etot = -48.4966723914803 +664000 ekin = 10.0161883293663 | erot = 6.9167347170585 | epot = -65.4295954441715 | etot = -48.4966723977466 +665000 ekin = 10.6568075639073 | erot = 7.05202630068255 | epot = -66.2055062687951 | etot = -48.4966724042053 +666000 ekin = 11.2095129989439 | erot = 7.17560031612115 | epot = -66.8817857236717 | etot = -48.4966724086066 +667000 ekin = 11.6073208200519 | erot = 7.28956566879928 | epot = -67.3935588983753 | etot = -48.4966724095241 +668000 ekin = 11.8262434819787 | erot = 7.40047545934628 | epot = -67.7233913482482 | etot = -48.4966724069232 +669000 ekin = 11.8877773973786 | erot = 7.51673035650595 | epot = -67.9011801561976 | etot = -48.4966724023131 +670000 ekin = 11.8402449207958 | erot = 7.64485197463754 | epot = -67.9817692948627 | etot = -48.4966723994295 +671000 ekin = 11.7215972610062 | erot = 7.78648852076395 | epot = -68.0047581793401 | etot = -48.49667239757 +672000 ekin = 11.5567362169503 | erot = 7.94128453336362 | epot = -67.9946931468371 | etot = -48.4966723965231 +673000 ekin = 11.3570416456716 | erot = 8.10916533388291 | epot = -67.9628793756527 | etot = -48.4966723960982 +674000 ekin = 11.1259919204572 | erot = 8.29215560394995 | epot = -67.9148199188207 | etot = -48.4966723944136 +675000 ekin = 10.8743945882945 | erot = 8.49470509397004 | epot = -67.8657720761146 | etot = -48.49667239385 +676000 ekin = 10.6087709731309 | erot = 8.72185603056474 | epot = -67.8272993965002 | etot = -48.4966723928045 +677000 ekin = 10.3411925528822 | erot = 8.97814779631624 | epot = -67.8160127410913 | etot = -48.4966723918928 +678000 ekin = 10.0860835583249 | erot = 9.26516881807783 | epot = -67.8479247680228 | etot = -48.4966723916201 +679000 ekin = 9.85460690263328 | erot = 9.57959119584002 | epot = -67.9308704906876 | etot = -48.4966723922143 +680000 ekin = 9.65193484596328 | erot = 9.91222749431411 | epot = -68.0608347338678 | etot = -48.4966723935904 +681000 ekin = 9.4777867402786 | erot = 10.2481668374404 | epot = -68.2226259731627 | etot = -48.4966723954437 +682000 ekin = 9.32915693377952 | erot = 10.5680491155029 | epot = -68.3938784466551 | etot = -48.4966723973727 +683000 ekin = 9.20359209967432 | erot = 10.8502901107227 | epot = -68.5505546094478 | etot = -48.4966723990507 +684000 ekin = 9.10057910407447 | erot = 11.0738485406611 | epot = -68.6711000473925 | etot = -48.4966724026569 +685000 ekin = 9.00949165129753 | erot = 11.2173796936166 | epot = -68.7235437496512 | etot = -48.4966724047371 +686000 ekin = 8.91345829616017 | erot = 11.2659265088162 | epot = -68.6760572116703 | etot = -48.4966724066939 +687000 ekin = 8.79289020081684 | erot = 11.2146418431984 | epot = -68.5042044522316 | etot = -48.4966724082164 +688000 ekin = 8.62699585205897 | erot = 11.0687535113927 | epot = -68.1924217719271 | etot = -48.4966724084754 +689000 ekin = 8.40629613751591 | erot = 10.8436392124157 | epot = -67.7466077562959 | etot = -48.4966724063643 +690000 ekin = 8.14912332610223 | erot = 10.5636669230698 | epot = -67.2094626503497 | etot = -48.4966724011776 +691000 ekin = 7.91246650766668 | erot = 10.2598630021587 | epot = -66.6690019031974 | etot = -48.496672393372 +692000 ekin = 7.7864973239644 | erot = 9.96636747428024 | epot = -66.2495371831641 | etot = -48.4966723849195 +693000 ekin = 7.86849983021928 | erot = 9.7157177975428 | epot = -66.0808900065901 | etot = -48.496672378828 +694000 ekin = 8.22337408804674 | erot = 9.53345750718098 | epot = -66.2535039731099 | etot = -48.4966723778822 +695000 ekin = 8.84810602165013 | erot = 9.43320257958283 | epot = -66.7779809844792 | etot = -48.4966723832463 +696000 ekin = 9.65887172621348 | erot = 9.41372191398151 | epot = -67.5692660339737 | etot = -48.4966723937787 +697000 ekin = 10.5087480397169 | erot = 9.45932512238858 | epot = -68.4647455686608 | etot = -48.4966724065554 +698000 ekin = 11.2285190596257 | erot = 9.54380480099791 | epot = -69.2689962786402 | etot = -48.4966724180166 +699000 ekin = 11.6741833073371 | erot = 9.63725123869461 | epot = -69.8081069711249 | etot = -48.4966724250932 +700000 ekin = 11.7654350678547 | erot = 9.71395728282058 | epot = -69.976064776722 | etot = -48.4966724260467 +701000 ekin = 11.5047049791839 | erot = 9.75894077513181 | epot = -69.7603181752444 | etot = -48.4966724209286 +702000 ekin = 10.9724403691924 | erot = 9.77075075389209 | epot = -69.2398635346446 | etot = -48.4966724115602 +703000 ekin = 10.3024076281298 | erot = 9.75981202354562 | epot = -68.5588920524018 | etot = -48.4966724007264 +704000 ekin = 9.64337665059165 | erot = 9.74344885685364 | epot = -67.8834978991357 | etot = -48.4966723916904 +705000 ekin = 9.11795255237604 | erot = 9.73742730827394 | epot = -67.3520522458547 | etot = -48.4966723852047 +706000 ekin = 8.8126363961415 | erot = 9.75421899371362 | epot = -67.0635277715381 | etot = -48.4966723816829 +707000 ekin = 8.77338019637888 | erot = 9.80175401579289 | epot = -67.0718065928509 | etot = -48.4966723806791 +708000 ekin = 9.01138622873006 | erot = 9.88360177688334 | epot = -67.3916603870485 | etot = -48.4966723814351 +709000 ekin = 9.507479880512 | erot = 9.99905419025802 | epot = -68.0032064567145 | etot = -48.4966723859444 +710000 ekin = 10.2098084036322 | erot = 10.1416258359394 | epot = -68.8481066302707 | etot = -48.4966723906991 +711000 ekin = 11.0523389502551 | erot = 10.2998854259334 | epot = -69.8488967730332 | etot = -48.4966723968448 +712000 ekin = 11.9521069749276 | erot = 10.4562138307596 | epot = -70.9049932107033 | etot = -48.4966724050161 +713000 ekin = 12.815046543433 | erot = 10.5882970355821 | epot = -71.9000159916048 | etot = -48.4966724125897 +714000 ekin = 13.5573027727324 | erot = 10.6741841242495 | epot = -72.728159315078 | etot = -48.4966724180961 +715000 ekin = 14.1179857011503 | erot = 10.6957124390567 | epot = -73.3103705611375 | etot = -48.4966724209306 +716000 ekin = 14.4699787528586 | erot = 10.6432681552738 | epot = -73.6099193281367 | etot = -48.4966724200043 +717000 ekin = 14.6304817623995 | erot = 10.5193699656725 | epot = -73.6465241440422 | etot = -48.4966724159702 +718000 ekin = 14.6433398088089 | erot = 10.3369378985737 | epot = -73.4769501198252 | etot = -48.4966724124426 +719000 ekin = 14.5613025266252 | erot = 10.1163044955734 | epot = -73.1742794291502 | etot = -48.4966724069517 +720000 ekin = 14.4440802768632 | erot = 9.88263320897859 | epot = -72.8233858888948 | etot = -48.496672403053 +721000 ekin = 14.3266924859882 | erot = 9.66028301159175 | epot = -72.4836478992629 | etot = -48.496672401683 +722000 ekin = 14.2082139496557 | erot = 9.46998100592359 | epot = -72.1748673584334 | etot = -48.496672402854 +723000 ekin = 14.0535356857718 | erot = 9.32739231104943 | epot = -71.8776004024297 | etot = -48.4966724056085 +724000 ekin = 13.8083025949352 | erot = 9.2428855238673 | epot = -71.5478605272106 | etot = -48.4966724084081 +725000 ekin = 13.4217406282447 | erot = 9.22217939716601 | epot = -71.1405924351186 | etot = -48.4966724097079 +726000 ekin = 12.8688682438372 | erot = 9.26761054150398 | epot = -70.6331511938425 | etot = -48.4966724085013 +727000 ekin = 12.1644185053382 | erot = 9.37972324051462 | epot = -70.0408141504884 | etot = -48.4966724046356 +728000 ekin = 11.363942609201 | erot = 9.55857934592133 | epot = -69.4191943540498 | etot = -48.4966723989274 +729000 ekin = 10.5512882155693 | erot = 9.80396099287644 | epot = -68.8519216014331 | etot = -48.4966723929874 +730000 ekin = 9.81740771774417 | erot = 10.1147074884202 | epot = -68.4287875945261 | etot = -48.4966723883617 +731000 ekin = 9.23253818728237 | erot = 10.4853428847489 | epot = -68.2145534593311 | etot = -48.4966723872998 +732000 ekin = 8.82544563448641 | erot = 10.9030046167842 | epot = -68.2251226409579 | etot = -48.4966723896873 +733000 ekin = 8.58076650753532 | erot = 11.3480140239965 | epot = -68.4254529263367 | etot = -48.4966723948048 +734000 ekin = 8.44819070663181 | erot = 11.7953928345719 | epot = -68.7402559422253 | etot = -48.4966724010216 +735000 ekin = 8.36308582601686 | erot = 12.2184265333689 | epot = -69.0781847656954 | etot = -48.4966724063097 +736000 ekin = 8.27166179429879 | erot = 12.5931737859848 | epot = -69.3615079892498 | etot = -48.4966724089662 +737000 ekin = 8.15174465756938 | erot = 12.9021375874299 | epot = -69.5505546533663 | etot = -48.4966724083671 +738000 ekin = 8.02032384037336 | erot = 13.1353976436493 | epot = -69.6523938893608 | etot = -48.4966724053382 +739000 ekin = 7.92361863165684 | erot = 13.2888871707161 | epot = -69.7091782040701 | etot = -48.4966724016972 +740000 ekin = 7.9148308910797 | erot = 13.3615962967597 | epot = -69.7730995868771 | etot = -48.4966723990377 +741000 ekin = 8.0330259007673 | erot = 13.3544079573288 | epot = -69.8841062559017 | etot = -48.4966723978055 +742000 ekin = 8.29475492773836 | erot = 13.2712680544976 | epot = -70.062695379681 | etot = -48.4966723974451 +743000 ekin = 8.69783680679613 | erot = 13.1210830215102 | epot = -70.3155922259027 | etot = -48.4966723975964 +744000 ekin = 9.22494090055528 | erot = 12.9171251058713 | epot = -70.6387384052188 | etot = -48.4966723987922 +745000 ekin = 9.83908652683635 | erot = 12.6729415303268 | epot = -71.0087004591722 | etot = -48.4966724020091 +746000 ekin = 10.4767671898614 | erot = 12.3966932528209 | epot = -71.370132850581 | etot = -48.4966724078987 +747000 ekin = 11.0446377698964 | erot = 12.0869928942754 | epot = -71.6283030800949 | etot = -48.4966724159231 +748000 ekin = 11.4295453907525 | erot = 11.7327222579966 | epot = -71.6589400729807 | etot = -48.4966724242316 +749000 ekin = 11.5234364161557 | erot = 11.317448589884 | epot = -71.3375574360207 | etot = -48.496672429981 +750000 ekin = 11.25907985386 | erot = 10.8275036110752 | epot = -70.5832558906309 | etot = -48.4966724256958 +751000 ekin = 10.6566760362235 | erot = 10.2652340949476 | epot = -69.418582551546 | etot = -48.4966724203749 +752000 ekin = 9.81046694514328 | erot = 9.64438866532819 | epot = -67.9515280183084 | etot = -48.4966724078369 +753000 ekin = 8.89134561969272 | erot = 8.99214235499747 | epot = -66.3801603663773 | etot = -48.4966723916871 +754000 ekin = 8.11027945100571 | erot = 8.34642943211771 | epot = -64.9533812595025 | etot = -48.496672376379 +755000 ekin = 7.64805178064424 | erot = 7.74709579287851 | epot = -63.8918199452063 | etot = -48.4966723716836 +756000 ekin = 7.56652741923863 | erot = 7.21880217837636 | epot = -63.2820019731369 | etot = -48.4966723755219 +757000 ekin = 7.80213473501438 | erot = 6.76780334657733 | epot = -63.0666104661334 | etot = -48.4966723845417 +758000 ekin = 8.22136828691586 | erot = 6.38824654020546 | epot = -63.1062872204421 | etot = -48.4966723933208 +759000 ekin = 8.68715060867478 | erot = 6.07044846899398 | epot = -63.254271477475 | etot = -48.4966723998062 +760000 ekin = 9.09933114499266 | erot = 5.80281618237588 | epot = -63.3988197305041 | etot = -48.4966724031356 +761000 ekin = 9.39129570577371 | erot = 5.57472170090487 | epot = -63.4626898092446 | etot = -48.496672402566 +762000 ekin = 9.56563723679221 | erot = 5.38011940085551 | epot = -63.4424290366401 | etot = -48.4966723989924 +763000 ekin = 9.67336099063757 | erot = 5.21718626711669 | epot = -63.3872196518505 | etot = -48.4966723940963 +764000 ekin = 9.78632769692617 | erot = 5.08599588210491 | epot = -63.3689959686529 | etot = -48.4966723896218 +765000 ekin = 9.96960969360812 | erot = 4.9856369884801 | epot = -63.4519190695977 | etot = -48.4966723875095 +766000 ekin = 10.2254800688571 | erot = 4.91845355420055 | epot = -63.6406060068488 | etot = -48.4966723837912 +767000 ekin = 10.5921756589939 | erot = 4.88036713450099 | epot = -63.9692151910276 | etot = -48.4966723975327 +768000 ekin = 11.0286182841544 | erot = 4.84228216956277 | epot = -64.3675728418936 | etot = -48.4966723881764 +769000 ekin = 11.5060819039612 | erot = 4.81203544038845 | epot = -64.8147897343244 | etot = -48.4966723899747 +770000 ekin = 11.9954127335742 | erot = 4.78570420778446 | epot = -65.2777893328501 | etot = -48.4966723914915 +771000 ekin = 12.4710057578583 | erot = 4.76119431130479 | epot = -65.7288724617997 | etot = -48.4966723926366 +772000 ekin = 12.9091287693786 | erot = 4.73689896129648 | epot = -66.1427001248731 | etot = -48.4966723941981 +773000 ekin = 13.2804102672833 | erot = 4.71070995661432 | epot = -66.4877926203597 | etot = -48.4966723964621 +774000 ekin = 13.5460331301913 | erot = 4.67959233332746 | epot = -66.7222978601731 | etot = -48.4966723966543 +775000 ekin = 13.6741516120588 | erot = 4.63765248583542 | epot = -66.8084764977843 | etot = -48.4966723998901 +776000 ekin = 13.6286904224698 | erot = 4.5810340629117 | epot = -66.7063968767974 | etot = -48.4966723914159 +777000 ekin = 13.4182048010108 | erot = 4.51743020935942 | epot = -66.4323074040537 | etot = -48.4966723936834 +778000 ekin = 13.0220035128905 | erot = 4.44948541464092 | epot = -65.9681613216866 | etot = -48.4966723941552 +779000 ekin = 12.4217380617913 | erot = 4.38036222314103 | epot = -65.2987726779784 | etot = -48.496672393046 +780000 ekin = 11.613771531245 | erot = 4.31519453319774 | epot = -64.42563845626 | etot = -48.4966723918173 +781000 ekin = 10.6252323243695 | erot = 4.25886110642314 | epot = -63.380765816722 | etot = -48.4966723859294 +782000 ekin = 9.53385909805364 | erot = 4.22248165795862 | epot = -62.2530131351912 | etot = -48.496672379179 +783000 ekin = 8.43150181423015 | erot = 4.21812348326728 | epot = -61.1462976699004 | etot = -48.496672372403 +784000 ekin = 7.41120665752538 | erot = 4.25753755490016 | epot = -60.1654165788728 | etot = -48.4966723664473 +785000 ekin = 6.55493198849118 | erot = 4.35109016914503 | epot = -59.4026945196836 | etot = -48.4966723620474 +786000 ekin = 5.92286857594027 | erot = 4.50684669643736 | epot = -58.9263876320663 | etot = -48.4966723596887 +787000 ekin = 5.54648098925342 | erot = 4.72991351643046 | epot = -58.7730668651868 | etot = -48.496672359503 +788000 ekin = 5.42684004343809 | erot = 5.02210237708223 | epot = -58.9456147817288 | etot = -48.4966723612085 +789000 ekin = 5.53848888149235 | erot = 5.38186888554717 | epot = -59.417030131357 | etot = -48.4966723643175 +790000 ekin = 5.83681660441396 | erot = 5.80448189900387 | epot = -60.1379708716484 | etot = -48.4966723682306 +791000 ekin = 6.26691431691792 | erot = 6.28226218218035 | epot = -61.0458488715164 | etot = -48.4966723724181 +792000 ekin = 6.77233331545528 | erot = 6.80466729718548 | epot = -62.0736729890538 | etot = -48.4966723764131 +793000 ekin = 7.30112337082801 | erot = 7.3585303753528 | epot = -63.1563261262803 | etot = -48.4966723800995 +794000 ekin = 7.80874279001246 | erot = 7.92855734516373 | epot = -64.2339725184781 | etot = -48.4966723833019 +795000 ekin = 8.16614984086779 | erot = 8.55276407751546 | epot = -65.2155862977053 | etot = -48.496672379322 +796000 ekin = 8.42449679171013 | erot = 9.232341806983 | epot = -66.1535110093845 | etot = -48.4966724106913 +797000 ekin = 8.67431436581401 | erot = 9.7435699527024 | epot = -66.914556725524 | etot = -48.4966724070076 +798000 ekin = 8.8280771563386 | erot = 10.1953217654039 | epot = -67.5200713293495 | etot = -48.4966724076071 +799000 ekin = 8.89463201678151 | erot = 10.5732151310376 | epot = -67.9645195546597 | etot = -48.4966724068406 +800000 ekin = 8.89722969174871 | erot = 10.8667677316358 | epot = -68.2606698285332 | etot = -48.4966724051487 +801000 ekin = 8.87138017727319 | erot = 11.0709907384912 | epot = -68.4390433180044 | etot = -48.49667240224 +802000 ekin = 8.86275607661702 | erot = 11.1875475895059 | epot = -68.5469760649163 | etot = -48.4966723987933 +803000 ekin = 8.91761167485276 | erot = 11.2243264573357 | epot = -68.638610528175 | etot = -48.4966723959866 +804000 ekin = 9.06730079062971 | erot = 11.1932613875641 | epot = -68.7572345732232 | etot = -48.4966723950294 +805000 ekin = 9.31347449976795 | erot = 11.1073163211595 | epot = -68.9174632174952 | etot = -48.4966723965677 +806000 ekin = 9.6271984768999 | erot = 10.9794864721776 | epot = -69.1033573480843 | etot = -48.4966723990068 +807000 ekin = 9.96288601676957 | erot = 10.8230663456226 | epot = -69.2826247658667 | etot = -48.4966724034745 +808000 ekin = 10.2497439836388 | erot = 10.6432283958412 | epot = -69.3896447869791 | etot = -48.4966724074991 +809000 ekin = 10.4243193604973 | erot = 10.4427750451282 | epot = -69.3637668155705 | etot = -48.4966724099449 +810000 ekin = 10.4450308652907 | erot = 10.2230440398756 | epot = -69.1647473164965 | etot = -48.4966724113302 +811000 ekin = 10.272181346896 | erot = 9.97917260820666 | epot = -68.7480263644415 | etot = -48.4966724093388 +812000 ekin = 9.92407619970024 | erot = 9.71416142517266 | epot = -68.134910029841 | etot = -48.4966724049681 +813000 ekin = 9.46374629333194 | erot = 9.43470533288456 | epot = -67.3951240249078 | etot = -48.4966723986913 +814000 ekin = 8.98180729318873 | erot = 9.14902607621865 | epot = -66.6275057608654 | etot = -48.496672391458 +815000 ekin = 8.58163269954382 | erot = 8.8668326192338 | epot = -65.945137703243 | etot = -48.4966723844654 +816000 ekin = 8.36010805240945 | erot = 8.59902958878876 | epot = -65.4558100202893 | etot = -48.4966723790911 +817000 ekin = 8.38734404812207 | erot = 8.35708532043452 | epot = -65.241101745284 | etot = -48.4966723767274 +818000 ekin = 8.68842134779578 | erot = 8.15175683970339 | epot = -65.3368505651542 | etot = -48.496672377655 +819000 ekin = 9.23925212157569 | erot = 7.99221894961925 | epot = -65.7281434524437 | etot = -48.4966723812488 +820000 ekin = 9.85505920608647 | erot = 7.98557734926293 | epot = -66.3373089284081 | etot = -48.4966723730587 +821000 ekin = 10.5581187890191 | erot = 8.08897892780845 | epot = -67.1437700941966 | etot = -48.4966723773691 +822000 ekin = 11.4203555733393 | erot = 8.09820922217477 | epot = -68.0152371766456 | etot = -48.4966723811315 +823000 ekin = 12.2449657838916 | erot = 8.16990204501286 | epot = -68.9115402126078 | etot = -48.4966723837034 +824000 ekin = 12.988754106619 | erot = 8.303289001345 | epot = -69.7887154933773 | etot = -48.4966723854133 +825000 ekin = 13.6250378987267 | erot = 8.49403789382871 | epot = -70.6157481796525 | etot = -48.4966723870971 +826000 ekin = 14.1275801405811 | erot = 8.73182161873989 | epot = -71.3560741518016 | etot = -48.4966723924806 +827000 ekin = 14.4569396382577 | erot = 8.99861686934358 | epot = -71.9522289037119 | etot = -48.4966723961106 +828000 ekin = 14.5801783873678 | erot = 9.27256145493081 | epot = -72.3494122421992 | etot = -48.4966723999006 +829000 ekin = 14.4667887745675 | erot = 9.52899253620437 | epot = -72.4924537134123 | etot = -48.4966724026404 +830000 ekin = 14.1008667936321 | erot = 9.74540563538452 | epot = -72.3429448319433 | etot = -48.4966724029267 +831000 ekin = 13.4937466240961 | erot = 9.90643642504771 | epot = -71.8968554494301 | etot = -48.4966724002863 +832000 ekin = 12.690621379057 | erot = 10.007761953574 | epot = -71.1950557274001 | etot = -48.4966723947691 +833000 ekin = 11.76618490315 | erot = 10.0572478692757 | epot = -70.3201051601282 | etot = -48.4966723877025 +834000 ekin = 10.8109948235413 | erot = 10.0713545045104 | epot = -69.3790217084244 | etot = -48.4966723803727 +835000 ekin = 9.91642597742027 | erot = 10.0705783753312 | epot = -68.4836767280336 | etot = -48.4966723752821 +836000 ekin = 9.14363254517297 | erot = 9.95662954963987 | epot = -67.5969343907267 | etot = -48.4966722959138 +837000 ekin = 8.79163957803918 | erot = 9.91123278077568 | epot = -67.1995446571216 | etot = -48.4966722983067 +838000 ekin = 8.42094145774585 | erot = 9.94835266816688 | epot = -66.8659664253332 | etot = -48.4966722994205 +839000 ekin = 8.20536768127504 | erot = 10.0122432400981 | epot = -66.7142832237513 | etot = -48.4966723023782 +840000 ekin = 8.1093230210224 | erot = 10.100917536094 | epot = -66.7069128624304 | etot = -48.496672305314 +841000 ekin = 8.09432718565605 | erot = 10.2103111783835 | epot = -66.8013106720822 | etot = -48.4966723080426 +842000 ekin = 8.12447284717686 | erot = 10.3366191336996 | epot = -66.9577642910505 | etot = -48.496672310174 +843000 ekin = 8.17242564608534 | erot = 10.4770425710791 | epot = -67.1461405286521 | etot = -48.4966723114877 +844000 ekin = 8.22381294530403 | erot = 10.6297921504136 | epot = -67.3502774076129 | etot = -48.4966723118952 +845000 ekin = 8.27955126793295 | erot = 10.7936569659547 | epot = -67.5698805454519 | etot = -48.4966723115643 +846000 ekin = 8.35455924885402 | erot = 10.967203669213 | epot = -67.8184352290032 | etot = -48.4966723109362 +847000 ekin = 8.47238635239291 | erot = 11.1476305353207 | epot = -68.1166891982393 | etot = -48.4966723105256 +848000 ekin = 8.6581027291424 | erot = 11.3297217896588 | epot = -68.4844968293196 | etot = -48.4966723105184 +849000 ekin = 8.93290208129911 | erot = 11.5057838941209 | epot = -68.9353582864968 | etot = -48.4966723110767 +850000 ekin = 9.30778062392313 | erot = 11.6667367373522 | epot = -69.4711896738413 | etot = -48.4966723125659 +851000 ekin = 9.77385593013607 | erot = 11.8036289171217 | epot = -70.0741571630207 | etot = -48.496672315763 +852000 ekin = 10.2902091190448 | erot = 11.9080163478871 | epot = -70.6948977882805 | etot = -48.4966723213486 +853000 ekin = 10.7774710930233 | erot = 11.9704639293159 | epot = -71.2446073513379 | etot = -48.4966723289987 +854000 ekin = 11.1286098539193 | erot = 11.9790690591239 | epot = -71.6043512495388 | etot = -48.4966723364956 +855000 ekin = 11.2404537272091 | erot = 11.9198426908992 | epot = -71.6569687595576 | etot = -48.4966723414493 +856000 ekin = 11.053327395177 | erot = 11.7779965349299 | epot = -71.3279962710617 | etot = -48.4966723409548 +857000 ekin = 10.584956831702 | erot = 11.5448386364277 | epot = -70.6264678022533 | etot = -48.4966723341237 +858000 ekin = 9.93782549834665 | erot = 11.2226264185437 | epot = -69.6571242394592 | etot = -48.4966723225689 +859000 ekin = 9.27338883945023 | erot = 10.8254282744321 | epot = -68.5954894237091 | etot = -48.4966723098268 +860000 ekin = 8.76267013904095 | erot = 10.3757646971924 | epot = -67.6351071358762 | etot = -48.4966722996429 +861000 ekin = 8.53556496599741 | erot = 9.8992897906932 | epot = -66.9315270509676 | etot = -48.496672294277 +862000 ekin = 8.65070986754626 | erot = 9.42036720175988 | epot = -66.5677493631881 | etot = -48.4966722938819 +863000 ekin = 9.09319445512942 | erot = 8.96001366253682 | epot = -66.5498804148173 | etot = -48.496672297151 +864000 ekin = 9.79331571881421 | erot = 8.53570874460926 | epot = -66.8256967657445 | etot = -48.496672302321 +865000 ekin = 10.6528659431403 | erot = 8.1619337510599 | epot = -67.3114720020424 | etot = -48.4966723078422 +866000 ekin = 11.5706394639051 | erot = 7.85082867751083 | epot = -67.9181404525917 | etot = -48.4966723111758 +867000 ekin = 12.4665855078817 | erot = 7.61306294106123 | epot = -68.5763207633311 | etot = -48.4966723143882 +868000 ekin = 13.2806731160753 | erot = 7.45693596614787 | epot = -69.2342813981118 | etot = -48.4966723158886 +869000 ekin = 13.9812766374186 | erot = 7.38865717396414 | epot = -69.8666061275298 | etot = -48.4966723161471 +870000 ekin = 14.5601728090876 | erot = 7.41145610382319 | epot = -70.4683012292786 | etot = -48.4966723163678 +871000 ekin = 15.0180932071648 | erot = 7.52387391723463 | epot = -71.0386394424244 | etot = -48.496672318025 +872000 ekin = 15.3437544358528 | erot = 7.71754298669858 | epot = -71.5579697448569 | etot = -48.4966723223055 +873000 ekin = 15.4947478869856 | erot = 7.97535948776352 | epot = -71.9667797033426 | etot = -48.4966723285935 +874000 ekin = 15.4072022286222 | erot = 8.27349566903578 | epot = -72.177370232574 | etot = -48.496672334916 +875000 ekin = 15.0202820872088 | erot = 8.58584611982729 | epot = -72.1028005455168 | etot = -48.4966723384808 +876000 ekin = 14.3103753089542 | erot = 8.89001531540942 | epot = -71.6970629614375 | etot = -48.4966723370739 +877000 ekin = 13.3177867571877 | erot = 9.17198109522917 | epot = -70.9864401828287 | etot = -48.4966723304118 +878000 ekin = 12.1489812402072 | erot = 9.42690023133329 | epot = -70.0725537922242 | etot = -48.4966723206837 +879000 ekin = 10.9478679202175 | erot = 9.6557081483768 | epot = -69.1002483801628 | etot = -48.4966723115685 +880000 ekin = 9.84816823723111 | erot = 9.86012585903946 | epot = -68.2049664022824 | etot = -48.4966723060118 +881000 ekin = 8.93418865262183 | erot = 10.0399671445483 | epot = -67.4708281016096 | etot = -48.4966723044394 +882000 ekin = 8.23233878869692 | erot = 10.1944686101309 | epot = -66.9234797039627 | etot = -48.4966723051349 +883000 ekin = 7.7307937415218 | erot = 10.3254556486739 | epot = -66.552921695855 | etot = -48.4966723056593 +884000 ekin = 7.40639355198747 | erot = 10.43895819343 | epot = -66.3420240525079 | etot = -48.4966723070904 +885000 ekin = 7.23012884114594 | erot = 10.5425263248664 | epot = -66.2693274743337 | etot = -48.4966723083214 +886000 ekin = 7.17188160929178 | erot = 10.6423872890754 | epot = -66.3109412080251 | etot = -48.4966723096579 +887000 ekin = 7.20359993877251 | erot = 10.7423767430536 | epot = -66.4426489927797 | etot = -48.4966723109536 +888000 ekin = 7.3008338997157 | erot = 10.8444815138835 | epot = -66.6419877254683 | etot = -48.4966723118691 +889000 ekin = 7.4458466277536 | erot = 10.9502816347756 | epot = -66.8928005748479 | etot = -48.4966723123187 +890000 ekin = 7.62600693804896 | erot = 11.0610746454838 | epot = -67.1837538972842 | etot = -48.4966723137514 +891000 ekin = 7.81873873873223 | erot = 11.1753311187699 | epot = -67.4907421746786 | etot = -48.4966723171765 +892000 ekin = 7.97874968997684 | erot = 11.2859136966781 | epot = -67.7613357091199 | etot = -48.4966723224649 +893000 ekin = 8.03989394874733 | erot = 11.379421430407 | epot = -67.9159877073352 | etot = -48.4966723281809 +894000 ekin = 7.93829359299784 | erot = 11.4397930633308 | epot = -67.8747589881601 | etot = -48.4966723318315 +895000 ekin = 7.64207854906749 | erot = 11.454909658119 | epot = -67.593660529966 | etot = -48.4966723227794 +896000 ekin = 7.25994289813527 | erot = 11.4314794339685 | epot = -67.188094652132 | etot = -48.4966723200283 +897000 ekin = 6.87440345867047 | erot = 11.3807194376691 | epot = -66.7517952114221 | etot = -48.4966723150826 +898000 ekin = 6.54072238253912 | erot = 11.3170504975174 | epot = -66.3544451900592 | etot = -48.4966723100027 +899000 ekin = 6.3149797276302 | erot = 11.2562721805318 | epot = -66.0679242147949 | etot = -48.4966723066329 +900000 ekin = 6.23427080305277 | erot = 11.2089558223275 | epot = -65.9398989312314 | etot = -48.4966723058512 +901000 ekin = 6.30716786580342 | erot = 11.1769913016915 | epot = -65.9808314749347 | etot = -48.4966723074397 +902000 ekin = 6.5160386395389 | erot = 11.1540746008897 | epot = -66.1667855508329 | etot = -48.4966723104043 +903000 ekin = 6.82764115096407 | erot = 11.1292357637691 | epot = -66.4535492282758 | etot = -48.4966723135426 +904000 ekin = 7.20594581556678 | erot = 11.0915307949996 | epot = -66.7941489265111 | etot = -48.4966723159447 +905000 ekin = 7.62139055368882 | erot = 11.0338529955967 | epot = -67.1519158666662 | etot = -48.4966723173806 +906000 ekin = 8.05314401540784 | erot = 10.9545483974327 | epot = -67.5043647309824 | etot = -48.4966723181419 +907000 ekin = 8.48596871213919 | erot = 10.8568809788585 | epot = -67.8395220096489 | etot = -48.4966723186511 +908000 ekin = 8.90584093620398 | erot = 10.747531720664 | epot = -68.1500449760293 | etot = -48.4966723191613 +909000 ekin = 9.29811876751837 | erot = 10.635383593286 | epot = -68.4301746802664 | etot = -48.496672319462 +910000 ekin = 9.64930058056707 | erot = 10.5309201128789 | epot = -68.6768930130078 | etot = -48.4966723195618 +911000 ekin = 9.94798521054174 | erot = 10.4454281278766 | epot = -68.8900856579936 | etot = -48.4966723195752 +912000 ekin = 10.1842847330219 | erot = 10.3896169180644 | epot = -69.0705739710101 | etot = -48.4966723199237 +913000 ekin = 10.3464242506172 | erot = 10.3715034503495 | epot = -69.2146000220349 | etot = -48.4966723210683 +914000 ekin = 10.4159486730007 | erot = 10.3940912362075 | epot = -69.3067122326474 | etot = -48.4966723234391 +915000 ekin = 10.3649219647615 | erot = 10.4538252082086 | epot = -69.3154194996121 | etot = -48.4966723266421 +916000 ekin = 10.161263057762 | erot = 10.5413791276288 | epot = -69.1993145148424 | etot = -48.4966723294517 +917000 ekin = 9.79071146029323 | erot = 10.6444144950114 | epot = -68.9317982858749 | etot = -48.4966723305703 +918000 ekin = 9.26089494942026 | erot = 10.7518360026573 | epot = -68.5094032805132 | etot = -48.4966723284356 +919000 ekin = 8.61736183467543 | erot = 10.8585966350572 | epot = -67.972630791696 | etot = -48.4966723219635 +920000 ekin = 7.96059242024647 | erot = 10.9667865216799 | epot = -67.4240512549228 | etot = -48.4966723129964 +921000 ekin = 7.4206286576543 | erot = 11.0831224393334 | epot = -67.0004234019305 | etot = -48.4966723049428 +922000 ekin = 7.11192603559909 | erot = 11.2138650623263 | epot = -66.8224633994494 | etot = -48.4966723015239 +923000 ekin = 7.08988023753988 | erot = 11.3600862497943 | epot = -66.9466387899774 | etot = -48.4966723026433 +924000 ekin = 7.33691450582434 | erot = 11.5138164853999 | epot = -67.3474033032 | etot = -48.4966723119758 +925000 ekin = 7.75066983511487 | erot = 11.6552585828514 | epot = -67.9026007399031 | etot = -48.4966723219369 +926000 ekin = 8.19653350658662 | erot = 11.7619530785651 | epot = -68.4551589164327 | etot = -48.496672331281 +927000 ekin = 8.5473832953966 | erot = 11.8134968308328 | epot = -68.8575524640472 | etot = -48.4966723378179 +928000 ekin = 8.71145227501004 | erot = 11.7955386634222 | epot = -69.0036632788644 | etot = -48.4966723404322 +929000 ekin = 8.64121811854591 | erot = 11.702544255502 | epot = -68.8404347137197 | etot = -48.4966723396718 +930000 ekin = 8.33447879193368 | erot = 11.5389737739268 | epot = -68.3701249009275 | etot = -48.496672335067 +931000 ekin = 7.84128687140244 | erot = 11.3199153617486 | epot = -67.6578745610736 | etot = -48.4966723279226 +932000 ekin = 7.2443670142799 | erot = 11.0677318793148 | epot = -66.808771213404 | etot = -48.4966723198093 +933000 ekin = 6.63984712932122 | erot = 10.8074687760213 | epot = -65.9439882176745 | etot = -48.496672312332 +934000 ekin = 6.11754592395223 | erot = 10.5621552886432 | epot = -65.1763735193377 | etot = -48.4966723067423 +935000 ekin = 5.74541764855203 | erot = 10.3493855126172 | epot = -64.5914754646948 | etot = -48.4966723035256 +936000 ekin = 5.56181701631155 | erot = 10.1798783920285 | epot = -64.2383677111586 | etot = -48.4966723028186 +937000 ekin = 5.57387639539475 | erot = 10.0571518051793 | epot = -64.1277005048255 | etot = -48.4966723042514 +938000 ekin = 5.7614045533047 | erot = 9.97823911841354 | epot = -64.2363159790546 | etot = -48.4966723073363 +939000 ekin = 6.08318987670676 | erot = 9.93455888295511 | epot = -64.5144210714548 | etot = -48.4966723117929 +940000 ekin = 6.48293884643638 | erot = 9.91175572449271 | epot = -64.8913668882283 | etot = -48.4966723172993 +941000 ekin = 6.89458666429997 | erot = 9.89006577405458 | epot = -65.2813247618071 | etot = -48.4966723234525 +942000 ekin = 7.24869443000576 | erot = 9.84545862012391 | epot = -65.5908253796515 | etot = -48.4966723295218 +943000 ekin = 7.48274007835893 | erot = 9.75224430360331 | epot = -65.7316567161226 | etot = -48.4966723341603 +944000 ekin = 7.55661078091013 | erot = 9.58809869991494 | epot = -65.641381816555 | etot = -48.4966723357299 +945000 ekin = 7.47011756072567 | erot = 9.34043579095589 | epot = -65.3072256847293 | etot = -48.4966723330477 +946000 ekin = 7.27386532071824 | erot = 9.01155536839416 | epot = -64.782093015413 | etot = -48.4966723263006 +947000 ekin = 7.06319369667098 | erot = 8.61969480927007 | epot = -64.1795608235161 | etot = -48.496672317575 +948000 ekin = 6.95249218732834 | erot = 8.19479075043074 | epot = -63.6439552471302 | etot = -48.4966723093711 +949000 ekin = 7.04165184443043 | erot = 7.77196767262919 | epot = -63.3102918214628 | etot = -48.4966723044031 +950000 ekin = 7.3839323473098 | erot = 7.38215863325284 | epot = -63.2627632841868 | etot = -48.4966723036241 +951000 ekin = 7.97686792741366 | erot = 7.04490011727208 | epot = -63.5184403509843 | etot = -48.4966723062986 +952000 ekin = 8.77198923720124 | erot = 6.76886819733595 | epot = -64.0375297458692 | etot = -48.496672311332 +953000 ekin = 9.68951090442199 | erot = 6.55318208634643 | epot = -64.7393653092249 | etot = -48.4966723184564 +954000 ekin = 10.6255451805906 | erot = 6.39139134564297 | epot = -65.5136088525567 | etot = -48.4966723263231 +955000 ekin = 11.4591959855917 | erot = 6.27379827880045 | epot = -66.229666598801 | etot = -48.4966723344089 +956000 ekin = 12.0705908794987 | erot = 6.18965544964755 | epot = -66.7569186705249 | etot = -48.4966723413786 +957000 ekin = 12.3578057603392 | erot = 6.13109120794758 | epot = -66.9855693135646 | etot = -48.4966723452778 +958000 ekin = 12.2639561674295 | erot = 6.09526075790591 | epot = -66.8558892696232 | etot = -48.4966723442878 +959000 ekin = 11.802893283239 | erot = 6.08530913129913 | epot = -66.3848747518536 | etot = -48.4966723373154 +960000 ekin = 11.0657748732924 | erot = 6.10961272567079 | epot = -65.6720599258864 | etot = -48.4966723269232 +961000 ekin = 10.1976851859566 | erot = 6.17940625999531 | epot = -64.8737637613061 | etot = -48.4966723153542 +962000 ekin = 9.36006055931576 | erot = 6.30576434365556 | epot = -64.1624972092091 | etot = -48.4966723062378 +963000 ekin = 8.68052625297112 | erot = 6.49616547099239 | epot = -63.6733640261434 | etot = -48.4966723021798 +964000 ekin = 8.21670813000526 | erot = 6.75219993704958 | epot = -63.465580370563 | etot = -48.4966723035081 +965000 ekin = 7.95112951706077 | erot = 7.06933978142984 | epot = -63.5171416068344 | etot = -48.4966723083438 +966000 ekin = 7.81882046103783 | erot = 7.43840285073269 | epot = -63.7538956254769 | etot = -48.4966723137064 +967000 ekin = 7.74912903354425 | erot = 7.84702228254975 | epot = -64.092823634688 | etot = -48.496672318594 +968000 ekin = 7.67539244952259 | erot = 8.28177833118711 | epot = -64.4538431025099 | etot = -48.4966723218002 +969000 ekin = 7.5599027296028 | erot = 8.72822682089149 | epot = -64.7848018740692 | etot = -48.496672323575 +970000 ekin = 7.38809514858103 | erot = 9.17062532943753 | epot = -65.0553928031058 | etot = -48.4966723250872 +971000 ekin = 7.15239239132996 | erot = 9.59185821972787 | epot = -65.2409229374848 | etot = -48.4966723264269 +972000 ekin = 6.85180496131552 | erot = 9.97461998800994 | epot = -65.323097276516 | etot = -48.4966723271905 +973000 ekin = 6.49404713432455 | erot = 10.3038859967015 | epot = -65.2946054577948 | etot = -48.4966723267688 +974000 ekin = 6.10144997624876 | erot = 10.5696876868507 | epot = -65.1678099874725 | etot = -48.496672324373 +975000 ekin = 5.7182786322542 | erot = 10.7680923498195 | epot = -64.9830433026848 | etot = -48.4966723206111 +976000 ekin = 5.40201312577677 | erot = 10.9003005405809 | epot = -64.7989859829902 | etot = -48.4966723166326 +977000 ekin = 5.20833588400939 | erot = 10.970821414979 | epot = -64.6758296130979 | etot = -48.4966723141095 +978000 ekin = 5.16924582148977 | erot = 10.9846732107755 | epot = -64.6505913465279 | etot = -48.4966723142626 +979000 ekin = 5.27779878029639 | erot = 10.9455170820599 | epot = -64.7199881790626 | etot = -48.4966723167063 +980000 ekin = 5.49322046279538 | erot = 10.8569988040239 | epot = -64.8468915865683 | etot = -48.496672319749 +981000 ekin = 5.76179864599626 | erot = 10.7265177182828 | epot = -64.9849886855903 | etot = -48.4966723213112 +982000 ekin = 6.04348590851364 | erot = 10.5685834926815 | epot = -65.1087417214787 | etot = -48.4966723202835 +983000 ekin = 6.32848466352866 | erot = 10.4050435744172 | epot = -65.2302005549221 | etot = -48.4966723169763 +984000 ekin = 6.63689937855259 | erot = 10.2617391985674 | epot = -65.3953108898229 | etot = -48.4966723127029 +985000 ekin = 7.00519512985904 | erot = 10.1634367406265 | epot = -65.6653041794901 | etot = -48.4966723090046 +986000 ekin = 7.46792965452936 | erot = 10.1293593693436 | epot = -66.0939613309812 | etot = -48.4966723071083 +987000 ekin = 8.04175238535552 | erot = 10.1705679686079 | epot = -66.7089926616745 | etot = -48.4966723077111 +988000 ekin = 8.71523237362382 | erot = 10.2892285282743 | epot = -67.5011332128746 | etot = -48.4966723109765 +989000 ekin = 9.44555554158073 | erot = 10.4792258286134 | epot = -68.4214536898669 | etot = -48.4966723196728 +990000 ekin = 10.1473148545584 | erot = 10.7224786969413 | epot = -69.3664658790832 | etot = -48.4966723275835 +991000 ekin = 10.7156853116756 | erot = 10.9958515472639 | epot = -70.2082091944914 | etot = -48.4966723355518 +992000 ekin = 11.0552138396445 | erot = 11.2781950369919 | epot = -70.8300812183321 | etot = -48.4966723416956 +993000 ekin = 11.0952058505263 | erot = 11.552085152753 | epot = -71.1439633474709 | etot = -48.4966723441916 +994000 ekin = 10.8115610941828 | erot = 11.8083197784902 | epot = -71.116553214722 | etot = -48.496672342049 +995000 ekin = 10.2380910479075 | erot = 12.0483835950987 | epot = -70.783146978687 | etot = -48.4966723356808 +996000 ekin = 9.46083678142998 | erot = 12.2834739173447 | epot = -70.2409830255863 | etot = -48.4966723268117 +997000 ekin = 8.59669860761854 | erot = 12.5302960394062 | epot = -69.6236669647526 | etot = -48.4966723177279 +998000 ekin = 7.76544234454825 | erot = 12.8061283044619 | epot = -69.068242959264 | etot = -48.4966723102538 +999000 ekin = 7.06575293322294 | erot = 13.1250004085097 | epot = -68.6874256472216 | etot = -48.496672305489 +1000000 ekin = 6.56133020088365 | erot = 13.4950386916226 | epot = -68.5530411962168 | etot = -48.4966723037105 + 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 +Loop time of 11.1904 on 1 procs for 1000000 steps with 10 atoms + +Performance: 131.719 ns/day, 0.182 hours/ns, 89362.622 timesteps/s, 893.626 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.9766 | 8.9766 | 8.9766 | 0.0 | 80.22 +Bond | 0.44821 | 0.44821 | 0.44821 | 0.0 | 4.01 +Neigh | 0.004031 | 0.004031 | 0.004031 | 0.0 | 0.04 +Comm | 0.24442 | 0.24442 | 0.24442 | 0.0 | 2.18 +Output | 0.11136 | 0.11136 | 0.11136 | 0.0 | 1.00 +Modify | 1.1158 | 1.1158 | 1.1158 | 0.0 | 9.97 +Other | | 0.29 | | | 2.59 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 new file mode 100644 index 0000000000..a2ae24af6b --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 +Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 262.20685 -73.084271 4.565965 -61.484007 -0.0051810598 39304000 +1000 ekin = 6.47818551117441 | erot = 13.3026700489858 | epot = -68.2775281400721 | etot = -48.496672579912 +2000 ekin = 6.03525112997234 | erot = 13.6564943363021 | epot = -68.188418043353 | etot = -48.4966725770786 +3000 ekin = 5.75105017872917 | erot = 14.0429985067123 | epot = -68.2907212623775 | etot = -48.496672576936 +4000 ekin = 5.63745048823597 | erot = 14.4525304497378 | epot = -68.5866535170593 | etot = -48.4966725790856 +5000 ekin = 5.67539108471601 | erot = 14.8714892268938 | epot = -69.0435528945018 | etot = -48.4966725828919 +6000 ekin = 5.8225592408171 | erot = 15.2845343223522 | epot = -69.6037661502108 | etot = -48.4966725870414 +7000 ekin = 6.02949131445188 | erot = 15.6780321266847 | epot = -70.2041960313094 | etot = -48.4966725901728 +8000 ekin = 6.25690013504894 | erot = 16.0432406183867 | epot = -70.796813344898 | etot = -48.4966725914624 +9000 ekin = 6.48760823849336 | erot = 16.3777166841148 | epot = -71.3619975139176 | etot = -48.4966725913094 +10000 ekin = 6.72254611001785 | erot = 16.6826306715322 | epot = -71.9018493718511 | etot = -48.496672590301 +11000 ekin = 6.97475226170405 | erot = 16.9603738277431 | epot = -72.4317986787938 | etot = -48.4966725893467 +12000 ekin = 7.25960713990553 | erot = 17.2117069445192 | epot = -72.9679866735632 | etot = -48.4966725891385 +13000 ekin = 7.5861600155147 | erot = 17.4338437184064 | epot = -73.516676323912 | etot = -48.4966725899909 +14000 ekin = 7.95221337497286 | erot = 17.6199690400551 | epot = -74.0688550069349 | etot = -48.4966725919069 +15000 ekin = 8.34290179280029 | erot = 17.759930875729 | epot = -74.5995052633029 | etot = -48.4966725947736 +16000 ekin = 8.7308834779805 | erot = 17.8412839163866 | epot = -75.0688399931312 | etot = -48.4966725987642 +17000 ekin = 9.06872001929412 | erot = 17.8482053032197 | epot = -75.4135979249309 | etot = -48.4966726024171 +18000 ekin = 9.30863890671833 | erot = 17.7686584779306 | epot = -75.5739699900196 | etot = -48.4966726053707 +19000 ekin = 9.4112478564752 | erot = 17.5960512017225 | epot = -75.5039716652994 | etot = -48.4966726071017 +20000 ekin = 9.34910582886853 | erot = 17.3292516593877 | epot = -75.1750300954674 | etot = -48.4966726072111 +21000 ekin = 9.11266896891016 | erot = 16.9731252869536 | epot = -74.5824668613651 | etot = -48.4966726055014 +22000 ekin = 8.71397032422844 | erot = 16.5385032889637 | epot = -73.7491462151202 | etot = -48.496672601928 +23000 ekin = 8.18690962778313 | erot = 16.0421750929968 | epot = -72.725757317897 | etot = -48.496672597117 +24000 ekin = 7.58361736117564 | erot = 15.5032978232032 | epot = -71.5835877759392 | etot = -48.4966725915604 +25000 ekin = 6.9674099167493 | erot = 14.9419969554433 | epot = -70.4060794581733 | etot = -48.4966725859807 +26000 ekin = 6.40397973480545 | erot = 14.3775943404744 | epot = -69.2782466563088 | etot = -48.4966725810289 +27000 ekin = 5.95300264518483 | erot = 13.8269533988879 | epot = -68.2766286212081 | etot = -48.4966725771354 +28000 ekin = 5.66210674320084 | erot = 13.3035488276536 | epot = -67.462328145308 | etot = -48.4966725744535 +29000 ekin = 5.56416292853322 | erot = 12.8173046943283 | epot = -66.8781401957625 | etot = -48.496672572901 +30000 ekin = 5.67757091398745 | erot = 12.3750254271168 | epot = -66.5492689133851 | etot = -48.4966725722808 +31000 ekin = 6.0082318042294 | erot = 11.9813634428798 | epot = -66.4862678195157 | etot = -48.4966725724065 +32000 ekin = 6.55166468997952 | erot = 11.6395080908375 | epot = -66.6878453540153 | etot = -48.4966725731983 +33000 ekin = 7.29417473532557 | erot = 11.3509752571398 | epot = -67.1418225671851 | etot = -48.4966725747197 +34000 ekin = 8.21244588218725 | erot = 11.1161143134268 | epot = -67.8252327728433 | etot = -48.4966725772293 +35000 ekin = 9.27066798182032 | erot = 10.93382726426 | epot = -68.70116782734 | etot = -48.4966725812597 +36000 ekin = 10.4137127998441 | erot = 10.8011032352061 | epot = -69.711488622778 | etot = -48.4966725877277 +37000 ekin = 11.5574113355614 | erot = 10.7118774334058 | epot = -70.7659613658537 | etot = -48.4966725968865 +38000 ekin = 12.5862131120552 | erot = 10.6570487006394 | epot = -71.7399344196423 | etot = -48.4966726069477 +39000 ekin = 13.3756277697448 | erot = 10.6266661696594 | epot = -72.4989665531952 | etot = -48.496672613791 +40000 ekin = 13.8400144974726 | erot = 10.6149441040859 | epot = -72.9516312154831 | etot = -48.4966726139245 +41000 ekin = 13.9716515751527 | erot = 10.6251303228018 | epot = -73.0934545058123 | etot = -48.4966726078579 +42000 ekin = 13.8349966624045 | erot = 10.6693591526023 | epot = -73.0010284144746 | etot = -48.4966725994678 +43000 ekin = 13.4863179745805 | erot = 10.7627501491632 | epot = -72.7457409172272 | etot = -48.4966727934835 +44000 ekin = 12.8657064139247 | erot = 11.0065042177546 | epot = -72.3688833251111 | etot = -48.4966726934318 +45000 ekin = 12.4513480708381 | erot = 11.2623687140009 | epot = -72.2103894466183 | etot = -48.4966726617792 +46000 ekin = 11.8973058918019 | erot = 11.5369637549566 | epot = -71.9309423094144 | etot = -48.4966726626559 +47000 ekin = 11.3048691716615 | erot = 11.8534105202767 | epot = -71.6549523562343 | etot = -48.4966726642961 +48000 ekin = 10.6681247163132 | erot = 12.1927455857895 | epot = -71.3575429678095 | etot = -48.4966726657067 +49000 ekin = 9.98781452095656 | erot = 12.5337626830789 | epot = -71.0182498702018 | etot = -48.4966726661663 +50000 ekin = 9.27805060546915 | erot = 12.8568502175182 | epot = -70.6315734882951 | etot = -48.4966726653077 +51000 ekin = 8.56816305052028 | erot = 13.1473275670357 | epot = -70.212163280745 | etot = -48.496672663189 +52000 ekin = 7.89968625326438 | erot = 13.3972664509227 | epot = -69.793625364465 | etot = -48.4966726602779 +53000 ekin = 7.31936805861704 | erot = 13.6052883011235 | epot = -69.4213290170347 | etot = -48.4966726572941 +54000 ekin = 6.87026435043475 | erot = 13.7746656104186 | epot = -69.1416026158051 | etot = -48.4966726549518 +55000 ekin = 6.58358833130218 | erot = 13.9106626376473 | epot = -68.9909236227061 | etot = -48.4966726537567 +56000 ekin = 6.47340776924363 | erot = 14.0180895137408 | epot = -68.9881699369064 | etot = -48.496672653922 +57000 ekin = 6.5349018939822 | erot = 14.0996443244831 | epot = -69.1312188738681 | etot = -48.4966726554028 +58000 ekin = 6.74582948881821 | erot = 14.1551416501596 | epot = -69.3976437968824 | etot = -48.4966726579046 +59000 ekin = 7.07026744299479 | erot = 14.1814435236754 | epot = -69.7483836278278 | etot = -48.4966726611576 +60000 ekin = 7.46321119956124 | erot = 14.1729605115931 | epot = -70.1328443758889 | etot = -48.4966726647345 +61000 ekin = 7.87615620947672 | erot = 14.1225980724399 | epot = -70.4954269501755 | etot = -48.4966726682588 +62000 ekin = 8.26246819545997 | erot = 14.0231891838103 | epot = -70.7823300503894 | etot = -48.4966726711191 +63000 ekin = 8.58419585421983 | erot = 13.8690469944675 | epot = -70.9499155215206 | etot = -48.4966726728333 +64000 ekin = 8.81822702695991 | erot = 13.6575496044141 | epot = -70.9724493044953 | etot = -48.4966726731213 +65000 ekin = 8.95905321200092 | erot = 13.3902699399855 | epot = -70.8459958240507 | etot = -48.4966726720642 +66000 ekin = 9.01708021240235 | erot = 13.073150449433 | epot = -70.5869033319405 | etot = -48.4966726701052 +67000 ekin = 9.01264024181533 | erot = 12.7157756705991 | epot = -70.2250885803061 | etot = -48.4966726678916 +68000 ekin = 8.96786592552677 | erot = 12.3300108275772 | epot = -69.7945494191638 | etot = -48.4966726660598 +69000 ekin = 8.89809230228937 | erot = 11.9282539830634 | epot = -69.3230189502575 | etot = -48.4966726649048 +70000 ekin = 8.80855518919879 | erot = 11.5224663142646 | epot = -68.8276941678881 | etot = -48.4966726644248 +71000 ekin = 8.69498380037548 | erot = 11.1237231983041 | epot = -68.3153796630104 | etot = -48.4966726643308 +72000 ekin = 8.54784464636869 | erot = 10.74237943467 | epot = -67.7868967452231 | etot = -48.4966726641844 +73000 ekin = 8.35855300081186 | erot = 10.3885820115981 | epot = -67.2438076759784 | etot = -48.4966726635684 +74000 ekin = 8.12576446604128 | erot = 10.0727225309052 | epot = -66.6951596591059 | etot = -48.4966726621593 +75000 ekin = 7.85890437579262 | erot = 9.80548509842791 | epot = -66.1610621343386 | etot = -48.4966726601181 +76000 ekin = 7.57852165402649 | erot = 9.597270815368 | epot = -65.6724651268096 | etot = -48.4966726574151 +77000 ekin = 7.31582042129685 | erot = 9.45739858079208 | epot = -65.2698916571085 | etot = -48.4966726550196 +78000 ekin = 7.10323229833916 | erot = 9.3917307433686 | epot = -64.9916356947845 | etot = -48.4966726530768 +79000 ekin = 6.9693721805436 | erot = 9.40218099613615 | epot = -64.8682258285396 | etot = -48.4966726518598 +80000 ekin = 6.93674566763362 | erot = 9.48623430706729 | epot = -64.9196526261965 | etot = -48.4966726514956 +81000 ekin = 7.01925680666671 | erot = 9.63726327568322 | epot = -65.1531927343328 | etot = -48.4966726519829 +82000 ekin = 7.22081712459685 | erot = 9.84564997752258 | epot = -65.5631397554092 | etot = -48.4966726532898 +83000 ekin = 7.53417765386279 | erot = 10.1003599019663 | epot = -66.1312102111943 | etot = -48.4966726553652 +84000 ekin = 7.940290589344 | erot = 10.3905229584646 | epot = -66.8274862058405 | etot = -48.4966726580318 +85000 ekin = 8.40988507522461 | erot = 10.7066512628598 | epot = -67.6132089989631 | etot = -48.4966726608787 +86000 ekin = 8.90877838664784 | erot = 11.0413122902599 | epot = -68.4467633402374 | etot = -48.4966726633297 +87000 ekin = 9.40446727184843 | erot = 11.389212342317 | epot = -69.2903522795771 | etot = -48.4966726654117 +88000 ekin = 9.8664138653362 | erot = 11.7464698262625 | epot = -70.109556357925 | etot = -48.4966726663263 +89000 ekin = 10.2794449749729 | erot = 12.1093351833934 | epot = -70.8854528250632 | etot = -48.496672666697 +90000 ekin = 10.644881863298 | erot = 12.4712192860778 | epot = -71.6127738155153 | etot = -48.4966726661396 +91000 ekin = 10.959237823698 | erot = 12.8213713070339 | epot = -72.2772817984363 | etot = -48.4966726677043 +92000 ekin = 11.1805024607923 | erot = 13.1782323505892 | epot = -72.8554074847635 | etot = -48.4966726733821 +93000 ekin = 11.3486717558855 | erot = 13.488666272359 | epot = -73.3340106985069 | etot = -48.4966726702624 +94000 ekin = 11.4194570018441 | erot = 13.7677249757344 | epot = -73.6838546479548 | etot = -48.4966726703763 +95000 ekin = 11.3899765892415 | erot = 14.0119097397859 | epot = -73.8985589999749 | etot = -48.4966726709475 +96000 ekin = 11.2605951113246 | erot = 14.2148286413578 | epot = -73.972096422542 | etot = -48.4966726698596 +97000 ekin = 11.0445904714311 | erot = 14.3764700204589 | epot = -73.9177331597961 | etot = -48.496672667906 +98000 ekin = 10.7660933774849 | erot = 14.4993108341515 | epot = -73.7620768770615 | etot = -48.4966726654252 +99000 ekin = 10.4555155361554 | erot = 14.5876138558175 | epot = -73.5398020548143 | etot = -48.4966726628415 +100000 ekin = 10.0974774598987 | erot = 14.6249949423906 | epot = -73.2191455720071 | etot = -48.4966731697177 +101000 ekin = 10.0415631096137 | erot = 14.0961872066541 | epot = -72.6344231724507 | etot = -48.4966728561828 +102000 ekin = 10.2892855713202 | erot = 14.012187510498 | epot = -72.7981457142972 | etot = -48.4966726324791 +103000 ekin = 10.030926337016 | erot = 14.0335683972792 | epot = -72.5611673660203 | etot = -48.4966726317251 +104000 ekin = 9.79194699005209 | erot = 14.0507619049247 | epot = -72.3393815271541 | etot = -48.4966726321773 +105000 ekin = 9.56928640949136 | erot = 14.0644676494027 | epot = -72.1304266917122 | etot = -48.4966726328182 +106000 ekin = 9.35843270941694 | erot = 14.0738948863194 | epot = -71.9290002289413 | etot = -48.4966726332049 +107000 ekin = 9.15960205394257 | erot = 14.0781570096048 | epot = -71.7344316966933 | etot = -48.496672633146 +108000 ekin = 8.98058598862051 | erot = 14.0757573495376 | epot = -71.5530159707945 | etot = -48.4966726326364 +109000 ekin = 8.83500010163843 | erot = 14.0641942059689 | epot = -71.3958669399389 | etot = -48.4966726323315 +110000 ekin = 8.73407156167122 | erot = 14.0396159238041 | epot = -71.2703601184354 | etot = -48.49667263296 +111000 ekin = 8.67544983167207 | erot = 13.9967358275336 | epot = -71.1688582943783 | etot = -48.4966726351726 +112000 ekin = 8.6350044076198 | erot = 13.9293053313403 | epot = -71.0609823775569 | etot = -48.4966726385968 +113000 ekin = 8.5704259257829 | erot = 13.8317248404421 | epot = -70.898823408096 | etot = -48.496672641871 +114000 ekin = 8.43989096913563 | erot = 13.7008372464532 | epot = -70.6374008585741 | etot = -48.4966726429852 +115000 ekin = 8.22527688481172 | erot = 13.5374589941368 | epot = -70.259408517006 | etot = -48.4966726380575 +116000 ekin = 7.96055882645664 | erot = 13.3455331437012 | epot = -69.8027646054373 | etot = -48.4966726352795 +117000 ekin = 7.68480617458401 | erot = 13.1328848481121 | epot = -69.3143636549154 | etot = -48.4966726322193 +118000 ekin = 7.42978537710071 | erot = 12.9094282247797 | epot = -68.8358862320104 | etot = -48.4966726301299 +119000 ekin = 7.2137363939324 | erot = 12.6851208042373 | epot = -68.3955298273834 | etot = -48.4966726292136 +120000 ekin = 7.03803293636671 | erot = 12.4697797263412 | epot = -68.0044852916952 | etot = -48.4966726289873 +121000 ekin = 6.8936709264401 | erot = 12.272894951256 | epot = -67.6632385066892 | etot = -48.4966726289932 +122000 ekin = 6.76879687257042 | erot = 12.1027214693544 | epot = -67.3681909710515 | etot = -48.4966726291267 +123000 ekin = 6.6521040717835 | erot = 11.9648592015111 | epot = -67.1136359029295 | etot = -48.4966726296349 +124000 ekin = 6.53115267708844 | erot = 11.8616861164462 | epot = -66.8895114237899 | etot = -48.4966726302553 +125000 ekin = 6.39605544212482 | erot = 11.7907254418549 | epot = -66.6834535155165 | etot = -48.4966726315368 +126000 ekin = 6.23766494395132 | erot = 11.7440508510366 | epot = -66.4783884275686 | etot = -48.4966726325807 +127000 ekin = 6.04911470795132 | erot = 11.711163525569 | epot = -66.2569508666246 | etot = -48.4966726331043 +128000 ekin = 5.83208869215098 | erot = 11.682213880146 | epot = -66.0109752050972 | etot = -48.4966726328002 +129000 ekin = 5.59955533756658 | erot = 11.6485505375886 | epot = -65.7447785065467 | etot = -48.4966726313915 +130000 ekin = 5.37616547346342 | erot = 11.6055192857393 | epot = -65.4783573884614 | etot = -48.4966726292587 +131000 ekin = 5.19621347260189 | erot = 11.5523382042858 | epot = -65.2452243036203 | etot = -48.4966726267326 +132000 ekin = 5.09512855427621 | erot = 11.4915853273382 | epot = -65.0833865066928 | etot = -48.4966726250784 +133000 ekin = 5.09593793196195 | erot = 11.4254654000436 | epot = -65.0180759559376 | etot = -48.4966726239321 +134000 ekin = 5.21315400669044 | erot = 11.3572216289393 | epot = -65.0670482589978 | etot = -48.4966726233681 +135000 ekin = 5.45274887458444 | erot = 11.2905481952009 | epot = -65.2399696930873 | etot = -48.4966726233019 +136000 ekin = 5.81359277202082 | erot = 11.2291159416501 | epot = -65.5393813373533 | etot = -48.4966726236824 +137000 ekin = 6.28595091476304 | erot = 11.1752215008227 | epot = -65.9578450445987 | etot = -48.496672629013 +138000 ekin = 6.83489595318816 | erot = 11.123880412668 | epot = -66.4554489962854 | etot = -48.4966726304292 +139000 ekin = 7.43298982213957 | erot = 11.0759557714594 | epot = -67.0056182256037 | etot = -48.4966726320047 +140000 ekin = 8.05423567523354 | erot = 11.0338915539243 | epot = -67.584799863096 | etot = -48.4966726339382 +141000 ekin = 8.66814450976643 | erot = 10.9995435661271 | epot = -68.1643607123582 | etot = -48.4966726364646 +142000 ekin = 9.23299211625417 | erot = 10.9739956101673 | epot = -68.7036603674048 | etot = -48.4966726409833 +143000 ekin = 9.69542810759758 | erot = 10.9568256540412 | epot = -69.148926406631 | etot = -48.4966726449922 +144000 ekin = 10.0035712730501 | erot = 10.9455251640244 | epot = -69.4457690858196 | etot = -48.4966726487451 +145000 ekin = 10.1140173167571 | erot = 10.9367967497628 | epot = -69.5474867174164 | etot = -48.4966726508964 +146000 ekin = 10.010255193474 | erot = 10.9282120719387 | epot = -69.4351399151878 | etot = -48.4966726497751 +147000 ekin = 9.72372844852437 | erot = 10.9204908015157 | epot = -69.1408918942985 | etot = -48.4966726442584 +148000 ekin = 9.34553092121529 | erot = 10.9194622742203 | epot = -68.7616658304598 | etot = -48.4966726350242 +149000 ekin = 9.01308307721587 | erot = 10.9361646162974 | epot = -68.4459203187324 | etot = -48.4966726252192 +150000 ekin = 8.865564916199 | erot = 10.9838242848979 | epot = -68.3460618203819 | etot = -48.496672619285 +151000 ekin = 8.98562593113232 | erot = 11.0721207188499 | epot = -68.5544192701777 | etot = -48.4966726201955 +152000 ekin = 9.36317382414728 | erot = 11.2013283048009 | epot = -69.0611747563319 | etot = -48.4966726273838 +153000 ekin = 9.90592399926709 | erot = 11.3597169983851 | epot = -69.762313634926 | etot = -48.4966726372738 +154000 ekin = 10.4876718007884 | erot = 11.5259908274829 | epot = -70.5103352740072 | etot = -48.4966726457359 +155000 ekin = 11.0014546611185 | erot = 11.6755859722271 | epot = -71.1737132837587 | etot = -48.4966726504131 +156000 ekin = 11.3882148349958 | erot = 11.7874454844493 | epot = -71.6723329709515 | etot = -48.4966726515063 +157000 ekin = 11.6329719121599 | erot = 11.8481298115872 | epot = -71.9777743743921 | etot = -48.496672650645 +158000 ekin = 11.743699781619 | erot = 11.852602482575 | epot = -72.0929749132267 | etot = -48.4966726490327 +159000 ekin = 11.7357219121817 | erot = 11.8034015633403 | epot = -72.035796122213 | etot = -48.4966726466911 +160000 ekin = 11.6305552644523 | erot = 11.7096700273735 | epot = -71.8368979351533 | etot = -48.4966726433274 +161000 ekin = 11.4596686193139 | erot = 11.5857134121787 | epot = -71.5420546707695 | etot = -48.496672639277 +162000 ekin = 11.2620233891936 | erot = 11.448373844929 | epot = -71.2070698695242 | etot = -48.4966726354016 +163000 ekin = 11.0755659765656 | erot = 11.3138001976418 | epot = -70.8860388066474 | etot = -48.49667263244 +164000 ekin = 10.9292960811459 | erot = 11.1949564931563 | epot = -70.6209252049759 | etot = -48.4966726306737 +165000 ekin = 10.8401906864875 | erot = 11.1006151382457 | epot = -70.4374784546595 | etot = -48.4966726299263 +166000 ekin = 10.8146651780986 | erot = 11.035675846272 | epot = -70.3470136542456 | etot = -48.496672629875 +167000 ekin = 10.8520567567864 | erot = 11.0022539306528 | epot = -70.3509833175924 | etot = -48.4966726301532 +168000 ekin = 10.9484894336274 | erot = 11.0010183041617 | epot = -70.4461803682569 | etot = -48.4966726304677 +169000 ekin = 11.0998937027386 | erot = 11.0324366339792 | epot = -70.6290029673671 | etot = -48.4966726306493 +170000 ekin = 11.303483973301 | erot = 11.0977053912599 | epot = -70.8978619952531 | etot = -48.4966726306922 +171000 ekin = 11.5572307267885 | erot = 11.1992212781623 | epot = -71.2531246357255 | etot = -48.4966726307747 +172000 ekin = 11.8571464638408 | erot = 11.340530780689 | epot = -71.6943498757676 | etot = -48.4966726312377 +173000 ekin = 12.1927097200976 | erot = 11.5257889190942 | epot = -72.2151712717163 | etot = -48.4966726325245 +174000 ekin = 12.5417902291443 | erot = 11.758840169329 | epot = -72.7973030335596 | etot = -48.4966726350863 +175000 ekin = 12.8647095032793 | erot = 12.0421936377307 | epot = -73.4035757801782 | etot = -48.4966726391682 +176000 ekin = 13.1024197132925 | erot = 12.3759769580596 | epot = -73.9750693159967 | etot = -48.4966726446446 +177000 ekin = 13.190718096856 | erot = 12.7566551418151 | epot = -74.4440458869535 | etot = -48.4966726482824 +178000 ekin = 13.05264922196 | erot = 13.1773711164485 | epot = -74.7266929933934 | etot = -48.4966726549849 +179000 ekin = 12.2089794588745 | erot = 13.5830164197223 | epot = -74.2886682061569 | etot = -48.4966723275601 +180000 ekin = 11.9004068675239 | erot = 14.0870661177297 | epot = -74.4841455891972 | etot = -48.4966726039435 +181000 ekin = 10.8654768903692 | erot = 14.5861339869459 | epot = -73.9482834733432 | etot = -48.4966725960281 +182000 ekin = 9.66028270695138 | erot = 15.1104289206579 | epot = -73.2673842110059 | etot = -48.4966725833966 +183000 ekin = 8.48066280387605 | erot = 15.6673690821393 | epot = -72.6447044561308 | etot = -48.4966725701155 +184000 ekin = 7.52630413851929 | erot = 16.2665624203507 | epot = -72.2895391199349 | etot = -48.4966725610649 +185000 ekin = 6.93646433276123 | erot = 16.9124293952412 | epot = -72.3455662872057 | etot = -48.4966725592033 +186000 ekin = 6.75402182356136 | erot = 17.5959531882619 | epot = -72.8466475760996 | etot = -48.4966725642764 +187000 ekin = 6.93176584306106 | erot = 18.2901076459546 | epot = -73.7185460628698 | etot = -48.4966725738541 +188000 ekin = 7.36496175936816 | erot = 18.9517169220489 | epot = -74.8133512665733 | etot = -48.4966725851563 +189000 ekin = 7.92587452891987 | erot = 19.5289159490217 | epot = -75.9514630739328 | etot = -48.4966725959912 +190000 ekin = 8.48887345555899 | erot = 19.9711008208249 | epot = -76.9566468811629 | etot = -48.4966726047791 +191000 ekin = 8.94279744307637 | erot = 20.2387056809853 | epot = -77.6781757356946 | etot = -48.4966726116329 +192000 ekin = 9.20220030816187 | erot = 20.3101038067633 | epot = -78.0089767286117 | etot = -48.4966726136866 +193000 ekin = 9.22639739330518 | erot = 20.1841068563623 | epot = -77.9071768610927 | etot = -48.4966726114252 +194000 ekin = 9.02106352746558 | erot = 19.879840012452 | epot = -77.3975761450875 | etot = -48.4966726051699 +195000 ekin = 8.63698690390024 | erot = 19.4322506720419 | epot = -76.5659101722172 | etot = -48.4966725962751 +196000 ekin = 8.15745599944877 | erot = 18.8847381250292 | epot = -75.5388667111713 | etot = -48.4966725866933 +197000 ekin = 7.6777584189192 | erot = 18.2815207246711 | epot = -74.4559517216657 | etot = -48.4966725780754 +198000 ekin = 7.28589102711843 | erot = 17.6623826120232 | epot = -73.4449462104515 | etot = -48.4966725713098 +199000 ekin = 7.05017610428617 | erot = 17.0606063919737 | epot = -72.6074550629725 | etot = -48.4966725667126 +200000 ekin = 7.01285264528771 | erot = 16.5030180881871 | epot = -72.0125432979054 | etot = -48.4966725644306 +201000 ekin = 7.18628302948149 | erot = 16.0106066265263 | epot = -71.6935622206016 | etot = -48.4966725645938 +202000 ekin = 7.55028085659507 | erot = 15.5985035867492 | epot = -71.6454570106341 | etot = -48.4966725672899 +203000 ekin = 8.05261783917546 | erot = 15.2753610695144 | epot = -71.8246514807947 | etot = -48.4966725721048 +204000 ekin = 8.61587119719168 | erot = 15.0430481939185 | epot = -72.1555919691966 | etot = -48.4966725780864 +205000 ekin = 9.15150139881355 | erot = 14.8972623538548 | epot = -72.5454363365197 | etot = -48.4966725838514 +206000 ekin = 9.57853091802685 | erot = 14.8296218061963 | epot = -72.904825312253 | etot = -48.4966725880299 +207000 ekin = 9.84110469117133 | erot = 14.8306579376118 | epot = -73.1684352185348 | etot = -48.4966725897516 +208000 ekin = 9.91915380070236 | erot = 14.8924578832506 | epot = -73.3082842728947 | etot = -48.4966725889417 +209000 ekin = 9.82907930165538 | erot = 15.009695181568 | epot = -73.335447069535 | etot = -48.4966725863117 +210000 ekin = 9.61485280029918 | erot = 15.1785174137095 | epot = -73.2900427971273 | etot = -48.4966725831186 +211000 ekin = 9.33255453637681 | erot = 15.3937274488317 | epot = -73.2229545659769 | etot = -48.4966725807684 +212000 ekin = 9.03298062727245 | erot = 15.645385712317 | epot = -73.1750389199433 | etot = -48.4966725803539 +213000 ekin = 8.74801774645706 | erot = 15.9162328155355 | epot = -73.160923144197 | etot = -48.4966725822045 +214000 ekin = 8.48645509186844 | erot = 16.181037260622 | epot = -73.1641649379154 | etot = -48.4966725854249 +215000 ekin = 8.24361394372388 | erot = 16.4085443498284 | epot = -73.1488308822362 | etot = -48.4966725886839 +216000 ekin = 8.01644140640109 | erot = 16.567190486037 | epot = -73.080304482111 | etot = -48.4966725896729 +217000 ekin = 7.82443857147227 | erot = 16.6321169295439 | epot = -72.9532280885845 | etot = -48.4966725875684 +218000 ekin = 7.71607328585115 | erot = 16.5899557796661 | epot = -72.8027016494467 | etot = -48.4966725839295 +219000 ekin = 7.75310717264871 | erot = 16.4350572743126 | epot = -72.6848370278581 | etot = -48.4966725808969 +220000 ekin = 7.98143888037879 | erot = 16.1675107350278 | epot = -72.6456221958543 | etot = -48.4966725804477 +221000 ekin = 8.40773648375345 | erot = 15.7897008204062 | epot = -72.6941098869361 | etot = -48.4966725827765 +222000 ekin = 8.99748090378716 | erot = 15.3051579237926 | epot = -72.7993114139564 | etot = -48.4966725863767 +223000 ekin = 9.69291742679692 | erot = 14.7208372414052 | epot = -72.9104272575021 | etot = -48.4966725893 +224000 ekin = 10.4359945859782 | erot = 14.0505863380194 | epot = -72.9832535144518 | etot = -48.4966725904542 +225000 ekin = 11.1813440324308 | erot = 13.3180094413787 | epot = -72.996026064094 | etot = -48.4966725902845 +226000 ekin = 11.8899174093651 | erot = 12.5555741904319 | epot = -72.9421641905593 | etot = -48.4966725907622 +227000 ekin = 12.5083401208548 | erot = 11.7991557925081 | epot = -72.8041685069196 | etot = -48.4966725935567 +228000 ekin = 12.9540489024056 | erot = 11.0813711809714 | epot = -72.5320926818165 | etot = -48.4966725984396 +229000 ekin = 13.1250482768505 | erot = 10.4265507754497 | epot = -72.0482716553169 | etot = -48.4966726030167 +230000 ekin = 12.9354776786789 | erot = 9.84937329189316 | epot = -71.2815235748201 | etot = -48.496672604248 +231000 ekin = 12.3571979238697 | erot = 9.35664487116824 | epot = -70.2105153953948 | etot = -48.4966726003569 +232000 ekin = 11.441378635533 | erot = 8.95013763084956 | epot = -68.8881888585135 | etot = -48.4966725921309 +233000 ekin = 10.306860836762 | erot = 8.62874527756515 | epot = -67.4322786963308 | etot = -48.4966725820036 +234000 ekin = 9.10484994367511 | erot = 8.38947611811251 | epot = -65.9909986342493 | etot = -48.4966725724617 +235000 ekin = 7.97762335600863 | erot = 8.2279605743492 | epot = -64.7022564960577 | etot = -48.4966725656998 +236000 ekin = 7.0304183366733 | erot = 8.14060898682625 | epot = -63.6676998849092 | etot = -48.4966725614097 +237000 ekin = 6.3323277859341 | erot = 8.12400287134693 | epot = -62.9530032163567 | etot = -48.4966725590757 +238000 ekin = 5.92140822285225 | erot = 8.17513077744184 | epot = -62.5932115585199 | etot = -48.4966725582258 +239000 ekin = 5.81123122340632 | erot = 8.29054157425132 | epot = -62.5984453565715 | etot = -48.4966725589139 +240000 ekin = 5.99217826069117 | erot = 8.4648979936537 | epot = -62.9537488157034 | etot = -48.4966725613585 +241000 ekin = 6.43109156575349 | erot = 8.68961368249095 | epot = -63.6173778141204 | etot = -48.4966725658759 +242000 ekin = 7.06756407119338 | erot = 8.95153614482818 | epot = -64.5157727888128 | etot = -48.4966725727912 +243000 ekin = 7.81639319361071 | erot = 9.23207829014713 | epot = -65.5451440641925 | etot = -48.4966725804347 +244000 ekin = 8.58044212002104 | erot = 9.50948701565513 | epot = -66.5866017229663 | etot = -48.4966725872901 +245000 ekin = 9.26871916861867 | erot = 9.75990826682941 | epot = -67.5253000301858 | etot = -48.4966725947377 +246000 ekin = 9.78946573666749 | erot = 9.96525866121197 | epot = -68.2513969980116 | etot = -48.4966726001321 +247000 ekin = 10.0743388396476 | erot = 10.1147521472294 | epot = -68.6857635892695 | etot = -48.4966726023925 +248000 ekin = 10.0941079494609 | erot = 10.2065328815033 | epot = -68.7973134320029 | etot = -48.4966726010388 +249000 ekin = 9.86393967731197 | erot = 10.2475258665404 | epot = -68.6081381410575 | etot = -48.4966725972051 +250000 ekin = 9.43636984426512 | erot = 10.2506637078824 | epot = -68.1837061428591 | etot = -48.4966725907116 +251000 ekin = 8.89229868578636 | erot = 10.232334609138 | epot = -67.6213058787997 | etot = -48.4966725838753 +252000 ekin = 8.31943898663656 | erot = 10.2075884963066 | epot = -67.0237000610926 | etot = -48.4966725781494 +253000 ekin = 7.79276077495193 | erot = 10.1873587545281 | epot = -66.4767921038599 | etot = -48.4966725743798 +254000 ekin = 7.36152147186344 | erot = 10.1778229232089 | epot = -66.0360169681652 | etot = -48.4966725730929 +255000 ekin = 7.04416809512428 | erot = 10.181248194185 | epot = -65.7220888627672 | etot = -48.4966725734579 +256000 ekin = 6.83530017399278 | erot = 10.1962922388045 | epot = -65.5282649876823 | etot = -48.496672574885 +257000 ekin = 6.71442148099541 | erot = 10.2200504443756 | epot = -65.4311445018447 | etot = -48.4966725764737 +258000 ekin = 6.65781764563524 | erot = 10.2492124175324 | epot = -65.4037026408317 | etot = -48.4966725776641 +259000 ekin = 6.64642051201687 | erot = 10.2806008774797 | epot = -65.4236939679375 | etot = -48.4966725784409 +260000 ekin = 6.66675395816299 | erot = 10.3110375472883 | epot = -65.4744640845755 | etot = -48.4966725791242 +261000 ekin = 6.70841492604686 | erot = 10.337872125544 | epot = -65.5429596307914 | etot = -48.4966725792006 +262000 ekin = 6.7627561946648 | erot = 10.3595239082592 | epot = -65.618952682721 | etot = -48.496672579797 +263000 ekin = 6.82191301036426 | erot = 10.3716898912795 | epot = -65.690275481472 | etot = -48.4966725798283 +264000 ekin = 6.88504914962626 | erot = 10.3708999773069 | epot = -65.7526217059619 | etot = -48.4966725790287 +265000 ekin = 6.960898286708 | erot = 10.3558192629975 | epot = -65.8133901272671 | etot = -48.4966725775615 +266000 ekin = 7.06529185645044 | erot = 10.3276065183191 | epot = -65.8895709506868 | etot = -48.4966725759173 +267000 ekin = 7.21505088334997 | erot = 10.2893497391616 | epot = -66.0010731971453 | etot = -48.4966725746338 +268000 ekin = 7.42137725346334 | erot = 10.2450818723159 | epot = -66.1631316998746 | etot = -48.4966725740954 +269000 ekin = 7.68524329715843 | erot = 10.1988935008372 | epot = -66.3808093724379 | etot = -48.4966725744423 +270000 ekin = 7.99580948969528 | erot = 10.154449265304 | epot = -66.6469313305823 | etot = -48.496672575583 +271000 ekin = 8.3319048512179 | erot = 10.1151435011367 | epot = -66.9437209293965 | etot = -48.4966725770419 +272000 ekin = 8.66610587594003 | erot = 10.0856409418549 | epot = -67.2484193966209 | etot = -48.4966725788259 +273000 ekin = 8.97042145762764 | erot = 10.0690324252393 | epot = -67.536126463092 | etot = -48.4966725802251 +274000 ekin = 9.22287683295388 | erot = 10.0690361391239 | epot = -67.788585552836 | etot = -48.4966725807582 +275000 ekin = 9.41389302944299 | erot = 10.0906946031174 | epot = -68.0012602127847 | etot = -48.4966725802242 +276000 ekin = 9.54942761495552 | erot = 10.1400083113636 | epot = -68.1861085051145 | etot = -48.4966725787954 +277000 ekin = 9.64913594524363 | erot = 10.2229042121193 | epot = -68.3687127344001 | etot = -48.4966725770371 +278000 ekin = 9.73935192458056 | erot = 10.3435700154574 | epot = -68.5795945157817 | etot = -48.4966725757437 +279000 ekin = 9.84298152732214 | erot = 10.5026140404983 | epot = -68.8422681434335 | etot = -48.496672575613 +280000 ekin = 9.97046187703876 | erot = 10.6957212898499 | epot = -69.1628557437704 | etot = -48.4966725768818 +281000 ekin = 10.1137684706567 | erot = 10.9135096018649 | epot = -69.5239506554729 | etot = -48.4966725829514 +282000 ekin = 10.2288689015359 | erot = 11.142271992086 | epot = -69.8678134801518 | etot = -48.4966725865298 +283000 ekin = 10.2769463821851 | erot = 11.3646568092211 | epot = -70.1382757810248 | etot = -48.4966725896187 +284000 ekin = 10.2298350175167 | erot = 11.5634949517874 | epot = -70.290002560938 | etot = -48.496672591634 +285000 ekin = 10.0723248849016 | erot = 11.7243250964783 | epot = -70.2933225737757 | etot = -48.4966725923958 +286000 ekin = 9.80394054069748 | erot = 11.8369977519972 | epot = -70.137610884751 | etot = -48.4966725920563 +287000 ekin = 9.43655233181395 | erot = 11.8964493797703 | epot = -69.8296743025074 | etot = -48.4966725909231 +288000 ekin = 8.99013271753932 | erot = 11.9027405791585 | epot = -69.3895458860148 | etot = -48.4966725893169 +289000 ekin = 8.48857673810637 | erot = 11.860522637167 | epot = -68.8457719627796 | etot = -48.4966725875062 +290000 ekin = 7.95651311705559 | erot = 11.7780720781063 | epot = -68.2312577808377 | etot = -48.4966725856758 +291000 ekin = 7.41785902588673 | erot = 11.6660397038494 | epot = -67.5805713135416 | etot = -48.4966725838055 +292000 ekin = 6.89736764547106 | erot = 11.5361414718397 | epot = -66.9301816989046 | etot = -48.4966725815939 +293000 ekin = 6.42572947191051 | erot = 11.4000701849624 | epot = -66.322472235463 | etot = -48.4966725785901 +294000 ekin = 6.04578762670029 | erot = 11.268773141137 | epot = -65.811233342478 | etot = -48.4966725746408 +295000 ekin = 5.81372000921063 | erot = 11.1519540391863 | epot = -65.4623466187971 | etot = -48.4966725704001 +296000 ekin = 5.78868895653423 | erot = 11.0574288852487 | epot = -65.3427904091971 | etot = -48.4966725674142 +297000 ekin = 6.01086247217247 | erot = 10.9900621222574 | epot = -65.4975971618444 | etot = -48.4966725674145 +298000 ekin = 6.47793511118133 | erot = 10.9505151838958 | epot = -65.9251228662866 | etot = -48.4966725712095 +299000 ekin = 7.13485226401429 | erot = 10.9343849130194 | epot = -66.5659097551344 | etot = -48.4966725781007 +300000 ekin = 7.88433986357019 | erot = 10.9323127586099 | epot = -67.3133252084237 | etot = -48.4966725862436 +301000 ekin = 8.61282845355444 | erot = 10.9313732714822 | epot = -68.0408743185901 | etot = -48.4966725935534 +302000 ekin = 9.219084402774 | erot = 10.9175582659957 | epot = -68.6333152672212 | etot = -48.4966725984515 +303000 ekin = 9.63516616614934 | erot = 10.8787665670547 | epot = -69.0106053334088 | etot = -48.4966726002047 +304000 ekin = 9.83543476976498 | erot = 10.8074962358075 | epot = -69.1396036043513 | etot = -48.4966725987789 +305000 ekin = 9.83532020705529 | erot = 10.7023193346032 | epot = -69.034312136557 | etot = -48.4966725948985 +306000 ekin = 9.6814509355921 | erot = 10.5677982811905 | epot = -68.7459218064291 | etot = -48.4966725896465 +307000 ekin = 9.43697927068364 | erot = 10.412994542271 | epot = -68.3466463972002 | etot = -48.4966725842456 +308000 ekin = 9.1661724436502 | erot = 10.249162357816 | epot = -67.9120073811322 | etot = -48.496672579666 +309000 ekin = 8.92159986059768 | erot = 10.0874162912603 | epot = -67.5056887285244 | etot = -48.4966725766665 +310000 ekin = 8.73563094101779 | erot = 9.93715103612976 | epot = -67.169454552413 | etot = -48.4966725752654 +311000 ekin = 8.61913259831869 | erot = 9.80527711010105 | epot = -66.9210822837978 | etot = -48.496672575378 +312000 ekin = 8.56355763431388 | erot = 9.69617071427367 | epot = -66.7564009251145 | etot = -48.496672576527 +313000 ekin = 8.54744454671114 | erot = 9.61223302156675 | epot = -66.656350146386 | etot = -48.4966725781081 +314000 ekin = 8.54471031362155 | erot = 9.55468856182909 | epot = -66.5960714549809 | etot = -48.4966725795302 +315000 ekin = 8.53582675046024 | erot = 9.52360081783917 | epot = -66.5561001483586 | etot = -48.4966725800592 +316000 ekin = 8.50947902804238 | erot = 9.51910773889645 | epot = -66.5252593469976 | etot = -48.4966725800588 +317000 ekin = 8.46528361606335 | erot = 9.54310287691632 | epot = -66.5050590717948 | etot = -48.4966725788152 +318000 ekin = 8.42148334759255 | erot = 9.59812356340114 | epot = -66.516279487557 | etot = -48.4966725765634 +319000 ekin = 8.41172051683949 | erot = 9.68666529073887 | epot = -66.5950583815213 | etot = -48.4966725739429 +320000 ekin = 8.47631024947879 | erot = 9.81010411287476 | epot = -66.783086934221 | etot = -48.4966725718674 +321000 ekin = 8.64981485684306 | erot = 9.9675001491197 | epot = -67.1139875771924 | etot = -48.4966725712296 +322000 ekin = 8.94886501910658 | erot = 10.1545796242746 | epot = -67.600117215931 | etot = -48.4966725725498 +323000 ekin = 9.36436094196047 | erot = 10.3629464345309 | epot = -68.2239799526371 | etot = -48.4966725761457 +324000 ekin = 9.85762299120414 | erot = 10.5807030497715 | epot = -68.9349986230914 | etot = -48.4966725821158 +325000 ekin = 10.3675336373 | erot = 10.7915336066581 | epot = -69.6557398309782 | etot = -48.4966725870201 +326000 ekin = 10.8169039904013 | erot = 10.978074903065 | epot = -70.2916514882432 | etot = -48.4966725947768 +327000 ekin = 11.1080827251222 | erot = 11.1278633890798 | epot = -70.7326187146627 | etot = -48.4966726004607 +328000 ekin = 11.1668072002134 | erot = 11.235581979125 | epot = -70.8990617814974 | etot = -48.496672602159 +329000 ekin = 10.967403256575 | erot = 11.3047655940369 | epot = -70.768841449533 | etot = -48.4966725989211 +330000 ekin = 10.5471219087206 | erot = 11.3459152750598 | epot = -70.3897097753988 | etot = -48.4966725916185 +331000 ekin = 9.99817977282685 | erot = 11.3709343469158 | epot = -69.8657867027404 | etot = -48.4966725829977 +332000 ekin = 9.43640210775953 | erot = 11.3868472546905 | epot = -69.319921938477 | etot = -48.496672576027 +333000 ekin = 8.96275314870339 | erot = 11.3930028323391 | epot = -68.8524285534048 | etot = -48.4966725723623 +334000 ekin = 8.63845657349899 | erot = 11.382764726995 | epot = -68.5178938722069 | etot = -48.4966725717129 +335000 ekin = 8.47696736446511 | erot = 11.3460820194054 | epot = -68.319721959873 | etot = -48.4966725760025 +336000 ekin = 8.45129453002892 | erot = 11.2716956100397 | epot = -68.2196627183618 | etot = -48.4966725782932 +337000 ekin = 8.52855094859156 | erot = 11.1567863477114 | epot = -68.1820098764486 | etot = -48.4966725801456 +338000 ekin = 8.67667036350068 | erot = 11.0029242666523 | epot = -68.1762672115904 | etot = -48.4966725814374 +339000 ekin = 8.86840718542409 | erot = 10.8141117179581 | epot = -68.1791914857634 | etot = -48.4966725823812 +340000 ekin = 9.08074049345216 | erot = 10.5949858590956 | epot = -68.17239893578 | etot = -48.4966725832323 +341000 ekin = 9.29280025523327 | erot = 10.3497144840385 | epot = -68.1391873233698 | etot = -48.4966725840981 +342000 ekin = 9.48478364390527 | erot = 10.0817821314149 | epot = -68.0632383602007 | etot = -48.4966725848805 +343000 ekin = 9.6388959972346 | erot = 9.79448397039704 | epot = -67.9300525529737 | etot = -48.4966725853421 +344000 ekin = 9.74179750087265 | erot = 9.49171920192241 | epot = -67.7301892880477 | etot = -48.4966725852527 +345000 ekin = 9.78689625540344 | erot = 9.17855510439542 | epot = -67.462123944412 | etot = -48.4966725846132 +346000 ekin = 9.77487619975293 | erot = 8.86098115600662 | epot = -67.132529939332 | etot = -48.4966725835724 +347000 ekin = 9.71190434737071 | erot = 8.54542801625908 | epot = -66.7540049460671 | etot = -48.4966725824373 +348000 ekin = 9.60626623884699 | erot = 8.23797752711893 | epot = -66.3409163474607 | etot = -48.4966725814948 +349000 ekin = 9.46512205486322 | erot = 7.94382241625456 | epot = -65.9056170520253 | etot = -48.4966725809075 +350000 ekin = 9.29263921345323 | erot = 7.66718775568181 | epot = -65.4564995497893 | etot = -48.4966725806542 +351000 ekin = 9.0903070404026 | erot = 7.41172558152282 | epot = -64.998705202447 | etot = -48.4966725805216 +352000 ekin = 8.85964507192677 | erot = 7.18116708497219 | epot = -64.5374847370494 | etot = -48.4966725801504 +353000 ekin = 8.60706719314483 | erot = 6.97993996547515 | epot = -64.0836797376537 | etot = -48.4966725790337 +354000 ekin = 8.35365998681131 | erot = 6.81451510367391 | epot = -63.6648476658683 | etot = -48.4966725753831 +355000 ekin = 8.13817060770625 | erot = 6.6931662282831 | epot = -63.3280094087312 | etot = -48.4966725727419 +356000 ekin = 8.00303344820868 | erot = 6.62071403033337 | epot = -63.1204200476389 | etot = -48.4966725690968 +357000 ekin = 8.00329594806041 | erot = 6.60119920908672 | epot = -63.1011677226111 | etot = -48.496672565464 +358000 ekin = 8.19390069545826 | erot = 6.63655005195628 | epot = -63.3271233108348 | etot = -48.4966725634203 +359000 ekin = 8.60851483671878 | erot = 6.72479591292301 | epot = -63.8299833140608 | etot = -48.496672564419 +360000 ekin = 9.24022555647312 | erot = 6.85875874178493 | epot = -64.5956568672227 | etot = -48.4966725689646 +361000 ekin = 10.0343517665785 | erot = 7.02601171009903 | epot = -65.5570360531846 | etot = -48.4966725765071 +362000 ekin = 10.8949623485542 | erot = 7.21007448014018 | epot = -66.6017094133803 | etot = -48.496672584686 +363000 ekin = 11.7154060072145 | erot = 7.39407842263496 | epot = -67.6061570205514 | etot = -48.496672590702 +364000 ekin = 12.4057223336305 | erot = 7.56453665261263 | epot = -68.4669315836164 | etot = -48.4966725973732 +365000 ekin = 12.8900700952475 | erot = 7.71262358050216 | epot = -69.0993662750096 | etot = -48.4966725992599 +366000 ekin = 13.1382701917133 | erot = 7.83636021669752 | epot = -69.4713030060874 | etot = -48.4966725976766 +367000 ekin = 13.1662433494503 | erot = 7.94108342049927 | epot = -69.6039993640878 | etot = -48.4966725941383 +368000 ekin = 13.0216257321896 | erot = 8.03746300617804 | epot = -69.5557613270778 | etot = -48.4966725887102 +369000 ekin = 12.769963920499 | erot = 8.13884083903498 | epot = -69.405477342997 | etot = -48.496672583463 +370000 ekin = 12.4763633940696 | erot = 8.2585280704997 | epot = -69.2315640444229 | etot = -48.4966725798536 +371000 ekin = 12.1883522141413 | erot = 8.40712894600212 | epot = -69.0921537379891 | etot = -48.4966725778457 +372000 ekin = 11.9337668266525 | erot = 8.59209712213029 | epot = -69.0225365257159 | etot = -48.4966725769331 +373000 ekin = 11.7268114357317 | erot = 8.81820188225653 | epot = -69.0416858943681 | etot = -48.4966725763799 +374000 ekin = 11.5751062922188 | erot = 9.08799140196232 | epot = -69.1597702703438 | etot = -48.4966725761626 +375000 ekin = 11.4816771194436 | erot = 9.40179119698527 | epot = -69.38014089299 | etot = -48.4966725765611 +376000 ekin = 11.4415244462805 | erot = 9.75725267435965 | epot = -69.6954496986156 | etot = -48.4966725779755 +377000 ekin = 11.4364317357126 | erot = 10.1487019288331 | epot = -70.0818062452646 | etot = -48.496672580719 +378000 ekin = 11.4326847178842 | erot = 10.5666289070383 | epot = -70.495986208938 | etot = -48.4966725840156 +379000 ekin = 11.3879261245754 | erot = 10.9960382478821 | epot = -70.8806369610855 | etot = -48.496672588628 +380000 ekin = 11.2500883027076 | erot = 11.4211944009824 | epot = -71.1679552964707 | etot = -48.4966725927807 +381000 ekin = 10.9726921230238 | erot = 11.8269291033838 | epot = -71.2962938221308 | etot = -48.4966725957232 +382000 ekin = 10.5281602154609 | erot = 12.1993149200657 | epot = -71.2241477322819 | etot = -48.4966725967553 +383000 ekin = 9.91669157186262 | erot = 12.5275908716705 | epot = -70.9409550387754 | etot = -48.4966725952423 +384000 ekin = 9.17301492866742 | erot = 12.8043890136623 | epot = -70.4740765341201 | etot = -48.4966725917904 +385000 ekin = 8.36601181966867 | erot = 13.0251847436305 | epot = -69.88786914869 | etot = -48.4966725853908 +386000 ekin = 7.59336935507729 | erot = 13.1937587055513 | epot = -69.2838006385062 | etot = -48.4966725778776 +387000 ekin = 6.96355937774547 | erot = 13.3174316291699 | epot = -68.7776635784017 | etot = -48.4966725714863 +388000 ekin = 6.56667711256593 | erot = 13.4028350179065 | epot = -68.4661846988466 | etot = -48.4966725683742 +389000 ekin = 6.44526911466385 | erot = 13.452341630637 | epot = -68.3942833608618 | etot = -48.4966726155609 +390000 ekin = 6.40022004919714 | erot = 13.5413190039884 | epot = -68.4382116193256 | etot = -48.49667256614 +391000 ekin = 6.74670657780069 | erot = 13.6308036789756 | epot = -68.8741828738666 | etot = -48.4966726170903 +392000 ekin = 7.27053910735973 | erot = 13.5318497226336 | epot = -69.299061444391 | etot = -48.4966726143977 +393000 ekin = 7.84211066747953 | erot = 13.3471669898581 | epot = -69.6859502752907 | etot = -48.496672617953 +394000 ekin = 8.41137168864405 | erot = 13.0851416289724 | epot = -69.9931859369742 | etot = -48.4966726193577 +395000 ekin = 8.94777378650342 | erot = 12.7509585841179 | epot = -70.1954049895143 | etot = -48.4966726188929 +396000 ekin = 9.44412388897363 | erot = 12.3562529221338 | epot = -70.2970494281978 | etot = -48.4966726170903 +397000 ekin = 9.91050995598383 | erot = 11.9175382863925 | epot = -70.3247208568974 | etot = -48.4966726145211 +398000 ekin = 10.3672265667985 | erot = 11.4545225019349 | epot = -70.3184216803495 | etot = -48.4966726116161 +399000 ekin = 10.8377881061497 | erot = 10.9888166293627 | epot = -70.3232773446045 | etot = -48.4966726090921 +400000 ekin = 11.3412083656195 | erot = 10.5421455765466 | epot = -70.3800265495115 | etot = -48.4966726073453 +401000 ekin = 11.8856989725412 | erot = 10.1353050509662 | epot = -70.5176766301703 | etot = -48.4966726066628 +402000 ekin = 12.4648693384634 | erot = 9.78704273789977 | epot = -70.7485846834754 | etot = -48.4966726071122 +403000 ekin = 13.0574032172191 | erot = 9.51287607378396 | epot = -71.0669518996446 | etot = -48.4966726086415 +404000 ekin = 13.6291563424996 | erot = 9.32384163732728 | epot = -71.4496705902089 | etot = -48.496672610382 +405000 ekin = 14.1398204789533 | erot = 9.2249960960061 | epot = -71.8614891889621 | etot = -48.4966726140027 +406000 ekin = 14.5379075448756 | erot = 9.21473993626553 | epot = -72.2493200997454 | etot = -48.4966726186042 +407000 ekin = 14.7678000073509 | erot = 9.28285845910674 | epot = -72.5473310902002 | etot = -48.4966726237426 +408000 ekin = 14.7748392327449 | erot = 9.4128874127938 | epot = -72.6843992735992 | etot = -48.4966726280605 +409000 ekin = 14.5211191199619 | erot = 9.58494933068023 | epot = -72.6027410803212 | etot = -48.496672629679 +410000 ekin = 14.0080722077603 | erot = 9.78050651650688 | epot = -72.2852513515596 | etot = -48.4966726272924 +411000 ekin = 13.2885633490125 | erot = 9.98745844077018 | epot = -71.7726944109714 | etot = -48.4966726211887 +412000 ekin = 12.4602105801987 | erot = 10.2020245096757 | epot = -71.1589077030933 | etot = -48.4966726132189 +413000 ekin = 11.6411968847183 | erot = 10.4265056500499 | epot = -70.564375140538 | etot = -48.4966726057697 +414000 ekin = 10.9403488034326 | erot = 10.6647067440403 | epot = -70.101728148176 | etot = -48.4966726007031 +415000 ekin = 10.4337835958588 | erot = 10.9176175689382 | epot = -69.8480737636831 | etot = -48.4966725988861 +416000 ekin = 10.1537726115972 | erot = 11.1808649833432 | epot = -69.8313101952366 | etot = -48.4966726002962 +417000 ekin = 10.0887098230839 | erot = 11.4440532452565 | epot = -70.0294356728534 | etot = -48.496672604513 +418000 ekin = 10.1900748296287 | erot = 11.691486486043 | epot = -70.3782339258708 | etot = -48.4966726101992 +419000 ekin = 10.3882021396858 | erot = 11.9042621356762 | epot = -70.7891368917029 | etot = -48.4966726163409 +420000 ekin = 10.6068294649459 | erot = 12.0629207258658 | epot = -71.1664228125149 | etot = -48.4966726217032 +421000 ekin = 10.7783620216873 | erot = 12.1507790873922 | epot = -71.4258137343539 | etot = -48.4966726252744 +422000 ekin = 10.8559244969804 | erot = 12.1572275839872 | epot = -71.5098247075458 | etot = -48.4966726265783 +423000 ekin = 10.8187145658879 | erot = 12.0798940410483 | epot = -71.3952812327063 | etot = -48.4966726257701 +424000 ekin = 10.6702271597875 | erot = 11.9248162769282 | epot = -71.0917160601002 | etot = -48.4966726233845 +425000 ekin = 10.4326823761091 | erot = 11.7046834731806 | epot = -70.6340384692427 | etot = -48.4966726199529 +426000 ekin = 10.1418512280332 | erot = 11.4360680199724 | epot = -70.074591863862 | etot = -48.4966726158564 +427000 ekin = 9.84290131625509 | erot = 11.1364780215079 | epot = -69.4760519492879 | etot = -48.4966726115249 +428000 ekin = 9.58662756138332 | erot = 10.821960762199 | epot = -68.9052609309581 | etot = -48.4966726073758 +429000 ekin = 9.42385367708414 | erot = 10.5054247281949 | epot = -68.4259510096258 | etot = -48.4966726043467 +430000 ekin = 9.3932697107341 | erot = 10.1945970633201 | epot = -68.0845393773157 | etot = -48.4966726032615 +431000 ekin = 9.51026104615778 | erot = 9.89118956774573 | epot = -67.8981232184714 | etot = -48.4966726045679 +432000 ekin = 9.76020464999556 | erot = 9.59158522240952 | epot = -67.8484624803521 | etot = -48.496672607947 +433000 ekin = 10.1011132166541 | erot = 9.28935747988458 | epot = -67.8871433087297 | etot = -48.4966726121911 +434000 ekin = 10.477294645398 | erot = 8.97915707053188 | epot = -67.9531243315628 | etot = -48.4966726156329 +435000 ekin = 10.8390965471541 | erot = 8.66047090159804 | epot = -67.9962400658108 | etot = -48.4966726170586 +436000 ekin = 11.1581846566038 | erot = 8.33927074925892 | epot = -67.9941280217146 | etot = -48.4966726158519 +437000 ekin = 11.4322684558217 | erot = 8.02673002723535 | epot = -67.9556710974297 | etot = -48.4966726143726 +438000 ekin = 11.6671720806722 | erot = 7.73476573343809 | epot = -67.8986104279399 | etot = -48.4966726138296 +439000 ekin = 11.8579368223453 | erot = 7.47155579530697 | epot = -67.8261652325874 | etot = -48.4966726149351 +440000 ekin = 11.9818235336916 | erot = 7.23965689692778 | epot = -67.7181530476712 | etot = -48.4966726170518 +441000 ekin = 12.006364309192 | erot = 7.03716778986921 | epot = -67.5402047177844 | etot = -48.4966726187232 +442000 ekin = 11.9008309355917 | erot = 6.85995053948465 | epot = -67.2574540949691 | etot = -48.4966726198928 +443000 ekin = 11.6372457710143 | erot = 6.7022277476632 | epot = -66.8361461367557 | etot = -48.4966726180783 +444000 ekin = 11.2404935703188 | erot = 6.5627400649185 | epot = -66.2999062491644 | etot = -48.496672613927 +445000 ekin = 10.7717210496939 | erot = 6.44292159847087 | epot = -65.7113152554496 | etot = -48.4966726072849 +446000 ekin = 10.3146345400096 | erot = 6.34495994125589 | epot = -65.1562670843396 | etot = -48.4966726030741 +447000 ekin = 9.93895886680335 | erot = 6.2710307219614 | epot = -64.70666218756 | etot = -48.4966725987952 +448000 ekin = 9.70550645607552 | erot = 6.22337425449395 | epot = -64.4255533067951 | etot = -48.4966725962256 +449000 ekin = 9.65303357366369 | erot = 6.20344657437415 | epot = -64.3531527439794 | etot = -48.4966725959415 +450000 ekin = 9.78741215226451 | erot = 6.21100556223012 | epot = -64.4950903140854 | etot = -48.4966725995908 +451000 ekin = 10.0726697694945 | erot = 6.24121610507066 | epot = -64.8105584783442 | etot = -48.4966726037791 +452000 ekin = 10.4498627201324 | erot = 6.28789558017445 | epot = -65.2344309085094 | etot = -48.4966726082025 +453000 ekin = 10.8573529820792 | erot = 6.3442719936139 | epot = -65.6982975879929 | etot = -48.4966726122998 +454000 ekin = 11.2383729595096 | erot = 6.40217211179981 | epot = -66.1372176874634 | etot = -48.496672616154 +455000 ekin = 11.5411597564631 | erot = 6.45158842061622 | epot = -66.4894207972152 | etot = -48.496672620136 +456000 ekin = 11.7145965070118 | erot = 6.48095932011937 | epot = -66.6922284513372 | etot = -48.496672624206 +457000 ekin = 11.7080889258223 | erot = 6.4790494806222 | epot = -66.6838110339246 | etot = -48.4966726274801 +458000 ekin = 11.4817974385589 | erot = 6.43838338689293 | epot = -66.4168534538574 | etot = -48.4966726284056 +459000 ekin = 11.0260461730192 | erot = 6.35890594748302 | epot = -65.8816247459846 | etot = -48.4966726254824 +460000 ekin = 10.3811213891701 | erot = 6.25005112060255 | epot = -65.1278451279305 | etot = -48.4966726181579 +461000 ekin = 9.64500400724202 | erot = 6.13001722355201 | epot = -64.2716938384229 | etot = -48.4966726076289 +462000 ekin = 8.96155334209401 | erot = 6.0232565334345 | epot = -63.4814824659604 | etot = -48.4966725904319 +463000 ekin = 8.49356022962542 | erot = 5.96064229273601 | epot = -62.950875108391 | etot = -48.4966725860295 +464000 ekin = 8.31098322697756 | erot = 5.95399558728201 | epot = -62.7616514010784 | etot = -48.4966725868188 +465000 ekin = 8.41527289815257 | erot = 6.00555163247755 | epot = -62.9174971227792 | etot = -48.496672592149 +466000 ekin = 8.74071951180125 | erot = 6.107452024617 | epot = -63.3448441360316 | etot = -48.4966725996134 +467000 ekin = 8.88640654813702 | erot = 6.32601497563827 | epot = -63.7090940524723 | etot = -48.496672528697 +468000 ekin = 9.0750516035454 | erot = 6.75512448038786 | epot = -64.326848641194 | etot = -48.4966725572607 +469000 ekin = 9.43618930725295 | erot = 6.98018590406613 | epot = -64.9130477256858 | etot = -48.4966725143667 +470000 ekin = 9.5389192890748 | erot = 7.05614003952522 | epot = -65.0917318419334 | etot = -48.4966725133334 +471000 ekin = 9.47129866737627 | erot = 7.09012582275068 | epot = -65.0580969994753 | etot = -48.4966725093484 +472000 ekin = 9.29219039280112 | erot = 7.08038845059064 | epot = -64.8692513473263 | etot = -48.4966725039346 +473000 ekin = 9.07859106335565 | erot = 7.03223766261859 | epot = -64.6075012242425 | etot = -48.4966724982683 +474000 ekin = 8.90859119064582 | erot = 6.95657374542113 | epot = -64.361837429149 | etot = -48.4966724930821 +475000 ekin = 8.85085237787058 | erot = 6.86788557827541 | epot = -64.2154104450232 | etot = -48.4966724888772 +476000 ekin = 8.95844704209607 | erot = 6.78173938268418 | epot = -64.2368589107825 | etot = -48.4966724860022 +477000 ekin = 9.26445642862314 | erot = 6.71235576615976 | epot = -64.4734846830834 | etot = -48.4966724883005 +478000 ekin = 9.75673758778867 | erot = 6.67310243746892 | epot = -64.9265125143914 | etot = -48.4966724891338 +479000 ekin = 10.4083719414133 | erot = 6.67104131549829 | epot = -65.5760857486891 | etot = -48.4966724917775 +480000 ekin = 11.1786387693468 | erot = 6.70609770624713 | epot = -66.3814089720745 | etot = -48.4966724964806 +481000 ekin = 11.9550179833301 | erot = 6.77573712918461 | epot = -67.2274276420803 | etot = -48.4966725295657 +482000 ekin = 12.1969877154023 | erot = 6.97182101607883 | epot = -67.6654811323096 | etot = -48.4966724008285 +483000 ekin = 12.8315687003902 | erot = 7.27453378457519 | epot = -68.6027750201801 | etot = -48.4966725352147 +484000 ekin = 13.1379089548489 | erot = 7.35121017880495 | epot = -68.9857915491995 | etot = -48.4966724155457 +485000 ekin = 13.1455744815352 | erot = 7.39132031002879 | epot = -69.0335672082532 | etot = -48.4966724166892 +486000 ekin = 12.8847677059838 | erot = 7.41820327748147 | epot = -68.7996433973739 | etot = -48.4966724139086 +487000 ekin = 12.3995023295598 | erot = 7.43730294196129 | epot = -68.3334776793774 | etot = -48.4966724078564 +488000 ekin = 11.7801246298141 | erot = 7.45872842904693 | epot = -67.7355254587262 | etot = -48.4966723998652 +489000 ekin = 11.1454971166853 | erot = 7.49387389619964 | epot = -67.136043404651 | etot = -48.4966723917661 +490000 ekin = 10.6174118656706 | erot = 7.55177149139563 | epot = -66.6658557428531 | etot = -48.4966723857869 +491000 ekin = 10.2893788237227 | erot = 7.63548116160718 | epot = -66.4215323695175 | etot = -48.4966723841876 +492000 ekin = 10.1956274375869 | erot = 7.73922358367483 | epot = -66.4315234095995 | etot = -48.4966723883378 +493000 ekin = 10.2924671649369 | erot = 7.84793186661483 | epot = -66.6370714290956 | etot = -48.4966723975439 +494000 ekin = 10.4668249564063 | erot = 7.94111684624392 | epot = -66.9046142110693 | etot = -48.4966724084191 +495000 ekin = 10.5791383442144 | erot = 8.00124026344057 | epot = -67.0770510235223 | etot = -48.4966724158674 +496000 ekin = 10.5277635544545 | erot = 8.0234243897172 | epot = -67.0478603600559 | etot = -48.4966724158843 +497000 ekin = 10.3008638582113 | erot = 8.02081822154823 | epot = -66.8183544879829 | etot = -48.4966724082233 +498000 ekin = 9.9830300829441 | erot = 8.02168645226284 | epot = -66.501388931739 | etot = -48.496672396532 +499000 ekin = 9.71342589197285 | erot = 8.05962720417813 | epot = -66.2697254820144 | etot = -48.4966723858634 +500000 ekin = 9.6235168911854 | erot = 8.16244515239849 | epot = -66.2826344235657 | etot = -48.4966723799818 +501000 ekin = 9.78787333398157 | erot = 8.3444730367172 | epot = -66.629018750896 | etot = -48.4966723801973 +502000 ekin = 10.2050108702155 | erot = 8.60370485257146 | epot = -67.3053881085791 | etot = -48.4966723857921 +503000 ekin = 10.8051989673788 | erot = 8.92246829120059 | epot = -68.2243396537846 | etot = -48.4966723952051 +504000 ekin = 11.4710453968967 | erot = 9.26984220618396 | epot = -69.2375600100513 | etot = -48.4966724069707 +505000 ekin = 12.0583532741101 | erot = 9.60506055558158 | epot = -70.160086249331 | etot = -48.4966724196392 +506000 ekin = 12.4169616297787 | erot = 9.88273601241314 | epot = -70.7963700728992 | etot = -48.4966724307074 +507000 ekin = 12.4225762031031 | erot = 10.0614429671167 | epot = -70.9806916064419 | etot = -48.496672436222 +508000 ekin = 12.0224546476675 | erot = 10.1150484289833 | epot = -70.6341755095221 | etot = -48.4966724328713 +509000 ekin = 11.2713256107343 | erot = 10.0417150354825 | epot = -69.8097130671352 | etot = -48.4966724209184 +510000 ekin = 10.3259224264145 | erot = 9.86440101432832 | epot = -68.6869958451572 | etot = -48.4966724044144 +511000 ekin = 9.39566767793053 | erot = 9.62224126641417 | epot = -67.5145813329279 | etot = -48.4966723885832 +512000 ekin = 8.67739606863164 | erot = 9.35823452028457 | epot = -66.5323029667235 | etot = -48.4966723778073 +513000 ekin = 8.30173505000993 | erot = 9.10874451689391 | epot = -65.9071519407483 | etot = -48.4966723738445 +514000 ekin = 8.31133758538756 | erot = 8.90213046051507 | epot = -65.710140421329 | etot = -48.4966723754264 +515000 ekin = 8.65105183696316 | erot = 8.7514282302608 | epot = -65.8991524513801 | etot = -48.4966723841561 +516000 ekin = 9.19545504792417 | erot = 8.65020590792967 | epot = -66.3423333510927 | etot = -48.4966723952388 +517000 ekin = 9.78948013470045 | erot = 8.58459334669478 | epot = -66.8707458885787 | etot = -48.4966724071835 +518000 ekin = 10.2719405201907 | erot = 8.53610767680698 | epot = -67.3047206151279 | etot = -48.4966724181302 +519000 ekin = 10.5035619038422 | erot = 8.48509741614985 | epot = -67.4853317483345 | etot = -48.4966724283424 +520000 ekin = 10.3837804903591 | erot = 8.41855293465755 | epot = -67.2990058537329 | etot = -48.4966724287163 +521000 ekin = 9.91971480302427 | erot = 8.33012920363259 | epot = -66.7465164259076 | etot = -48.4966724192507 +522000 ekin = 9.25580910193788 | erot = 8.22471517249033 | epot = -65.9771966777207 | etot = -48.4966724032925 +523000 ekin = 8.61677254360916 | erot = 8.11873116220433 | epot = -65.2321760932319 | etot = -48.4966723874184 +524000 ekin = 8.22312599613015 | erot = 8.03533827067386 | epot = -64.7551366426032 | etot = -48.4966723757992 +525000 ekin = 8.2309691908796 | erot = 7.99952905918643 | epot = -64.7271706203461 | etot = -48.49667237028 +526000 ekin = 8.70541343261598 | erot = 8.03327780743259 | epot = -65.2353636116279 | etot = -48.4966723715793 +527000 ekin = 9.61054447377517 | erot = 8.14859195684391 | epot = -66.2558088113309 | etot = -48.4966723807118 +528000 ekin = 10.8064190209308 | erot = 8.34203048718433 | epot = -67.6451219042434 | etot = -48.4966723961283 +529000 ekin = 12.0748947021392 | erot = 8.59301141009918 | epot = -69.1645785259815 | etot = -48.4966724137432 +530000 ekin = 13.1772899053561 | erot = 8.86731230216095 | epot = -70.5412746358192 | etot = -48.4966724283022 +531000 ekin = 13.9222479329561 | erot = 9.12596646781095 | epot = -71.5448868367725 | etot = -48.4966724360055 +532000 ekin = 14.2109040109712 | erot = 9.33621159867702 | epot = -72.0437880461094 | etot = -48.4966724364612 +533000 ekin = 14.0393496048364 | erot = 9.47948522986669 | epot = -72.0155072660307 | etot = -48.4966724313276 +534000 ekin = 13.4765937110865 | erot = 9.55437050378899 | epot = -71.5276366366405 | etot = -48.496672421765 +535000 ekin = 12.6476855098919 | erot = 9.57521298744177 | epot = -70.719570906192 | etot = -48.4966724088584 +536000 ekin = 11.7187499511448 | erot = 9.56662150363136 | epot = -69.7820438499262 | etot = -48.4966723951501 +537000 ekin = 10.8667161281277 | erot = 9.55558575468458 | epot = -68.9189742665298 | etot = -48.4966723837175 +538000 ekin = 10.2407642556974 | erot = 9.56460479423064 | epot = -68.302041426641 | etot = -48.496672376713 +539000 ekin = 9.93256310316437 | erot = 9.60813474995735 | epot = -68.0373702280363 | etot = -48.4966723749146 +540000 ekin = 9.9663505946704 | erot = 9.69366995189707 | epot = -68.1566929217508 | etot = -48.4966723751834 +541000 ekin = 10.3033434566754 | erot = 9.82452773464469 | epot = -68.6245435738886 | etot = -48.4966723825685 +542000 ekin = 10.8374546472347 | erot = 9.99210203741248 | epot = -69.3262290766553 | etot = -48.4966723920081 +543000 ekin = 11.4320363086548 | erot = 10.1839460987212 | epot = -70.1126548089748 | etot = -48.4966724015988 +544000 ekin = 11.9481549488554 | erot = 10.3868550358245 | epot = -70.8316823942835 | etot = -48.4966724096036 +545000 ekin = 12.2696023022718 | erot = 10.5892508892387 | epot = -71.3555256062342 | etot = -48.4966724147236 +546000 ekin = 12.321748370744 | erot = 10.7831241363479 | epot = -71.601544923376 | etot = -48.4966724162841 +547000 ekin = 12.0815090899527 | erot = 10.9652333443141 | epot = -71.5434148485646 | etot = -48.4966724142979 +548000 ekin = 11.5772594483929 | erot = 11.1370572249374 | epot = -71.2109890828874 | etot = -48.4966724095571 +549000 ekin = 10.8796146423249 | erot = 11.3027415301181 | epot = -70.6790285755882 | etot = -48.4966724031452 +550000 ekin = 10.0861650600294 | erot = 11.4673420616665 | epot = -70.0501795179829 | etot = -48.496672396287 +551000 ekin = 9.30420856247628 | erot = 11.6346062512735 | epot = -69.435487203823 | etot = -48.4966723900733 +552000 ekin = 8.63456852509588 | erot = 11.8051739021005 | epot = -68.9364148125888 | etot = -48.4966723853924 +553000 ekin = 8.15765857136581 | erot = 11.9755314527045 | epot = -68.6298624070135 | etot = -48.4966723829432 +554000 ekin = 7.92204387518784 | erot = 12.1379035109131 | epot = -68.5566197692493 | etot = -48.4966723831483 +555000 ekin = 7.93668594953939 | erot = 12.2813102395747 | epot = -68.7146685751332 | etot = -48.4966723860191 +556000 ekin = 8.16908147819853 | erot = 12.393779334281 | epot = -69.0595332034403 | etot = -48.4966723909608 +557000 ekin = 8.55144497214368 | erot = 12.465479172799 | epot = -69.5135965418038 | etot = -48.4966723968611 +558000 ekin = 8.99506879124846 | erot = 12.4919043884403 | epot = -69.9836455819986 | etot = -48.4966724023098 +559000 ekin = 9.40988612193979 | erot = 12.4759637500258 | epot = -70.3825222781016 | etot = -48.496672406136 +560000 ekin = 9.72239125491496 | erot = 12.4279361391034 | epot = -70.6469998020326 | etot = -48.4966724080143 +561000 ekin = 9.88412985938752 | erot = 12.3629252843669 | epot = -70.7437275521904 | etot = -48.4966724084359 +562000 ekin = 9.87014392595536 | erot = 12.2969140239725 | epot = -70.6637303578499 | etot = -48.496672407922 +563000 ekin = 9.67269052989872 | erot = 12.2435461742526 | epot = -70.4129091125218 | etot = -48.4966724083705 +564000 ekin = 9.29561869669046 | erot = 12.2123745870917 | epot = -70.0046656893348 | etot = -48.4966724055526 +565000 ekin = 8.77967610202421 | erot = 12.2075615849193 | epot = -69.4839100880982 | etot = -48.4966724011548 +566000 ekin = 8.19459477314837 | erot = 12.2284388471803 | epot = -68.9197060163001 | etot = -48.4966723959714 +567000 ekin = 7.62573923577576 | erot = 12.2693533996224 | epot = -68.391765026759 | etot = -48.4966723913608 +568000 ekin = 7.15404054173824 | erot = 12.3199400383766 | epot = -67.9706529685886 | etot = -48.4966723884738 +569000 ekin = 6.83717313904365 | erot = 12.3666389683575 | epot = -67.7004844951495 | etot = -48.4966723877484 +570000 ekin = 6.69956781443878 | erot = 12.3955125883792 | epot = -67.5917527916869 | etot = -48.4966723888689 +571000 ekin = 6.73320809574575 | erot = 12.3955019363285 | epot = -67.6253824231304 | etot = -48.4966723910561 +572000 ekin = 6.90669043361352 | erot = 12.360901189443 | epot = -67.7642640151546 | etot = -48.496672392098 +573000 ekin = 7.18429647793752 | erot = 12.295129955523 | epot = -67.9760988286113 | etot = -48.4966723951508 +574000 ekin = 7.52006639731463 | erot = 12.2050646486354 | epot = -68.2218034426913 | etot = -48.4966723967412 +575000 ekin = 7.87441000611595 | erot = 12.0985403159086 | epot = -68.4696227186239 | etot = -48.4966723965993 +576000 ekin = 8.23152231474211 | erot = 11.9863053711619 | epot = -68.7145000810317 | etot = -48.4966723951277 +577000 ekin = 8.59621090775485 | erot = 11.88029454746 | epot = -68.9731778482791 | etot = -48.4966723930643 +578000 ekin = 8.98550446109966 | erot = 11.7917589254419 | epot = -69.273935777607 | etot = -48.4966723910654 +579000 ekin = 9.42040764629998 | erot = 11.7296557361017 | epot = -69.6467357719303 | etot = -48.4966723895287 +580000 ekin = 9.92026928438504 | erot = 11.6994636247959 | epot = -70.1164052981462 | etot = -48.4966723889653 +581000 ekin = 10.481235625959 | erot = 11.7036776252937 | epot = -70.6815856416595 | etot = -48.4966723904068 +582000 ekin = 11.0803741506679 | erot = 11.7381628956894 | epot = -71.315209439996 | etot = -48.4966723936387 +583000 ekin = 11.6832905433026 | erot = 11.7898051581773 | epot = -71.969768100988 | etot = -48.496672399508 +584000 ekin = 12.2265963017921 | erot = 11.8360805991725 | epot = -72.5593493093226 | etot = -48.4966724083579 +585000 ekin = 12.6146924454376 | erot = 11.8453302035058 | epot = -72.956695067911 | etot = -48.4966724189676 +586000 ekin = 12.7381776543518 | erot = 11.7813880279948 | epot = -73.016238110557 | etot = -48.4966724282105 +587000 ekin = 12.5064805858927 | erot = 11.6131474319877 | epot = -72.6163004503534 | etot = -48.4966724324729 +588000 ekin = 11.8864734315384 | erot = 11.3251009524907 | epot = -71.708246812138 | etot = -48.4966724281089 +589000 ekin = 10.9473869135698 | erot = 10.9235098586354 | epot = -70.3675691877464 | etot = -48.4966724155412 +590000 ekin = 9.86035696870277 | erot = 10.4344934448947 | epot = -68.7915228116269 | etot = -48.4966723980295 +591000 ekin = 8.856315097301 | erot = 9.8962156264538 | epot = -67.24920310466 | etot = -48.4966723809053 +592000 ekin = 8.15513077394364 | erot = 9.34935781082713 | epot = -66.0011609546423 | etot = -48.4966723698715 +593000 ekin = 7.88860666870599 | erot = 8.82965609771594 | epot = -65.2149351345128 | etot = -48.4966723680909 +594000 ekin = 8.05760926843084 | erot = 8.36349649514688 | epot = -64.917778137945 | etot = -48.4966723743673 +595000 ekin = 8.55177999823075 | erot = 7.96715997621382 | epot = -65.0156123581699 | etot = -48.4966723837253 +596000 ekin = 9.20240795646494 | erot = 7.64971555618372 | epot = -65.3487959078275 | etot = -48.4966723951788 +597000 ekin = 9.82563991116664 | erot = 7.41365255171618 | epot = -65.7359648662224 | etot = -48.4966724033396 +598000 ekin = 10.2831958981112 | erot = 7.25474571550897 | epot = -66.0346140226854 | etot = -48.4966724090653 +599000 ekin = 10.4823548481571 | erot = 7.16384844598274 | epot = -66.1428757063982 | etot = -48.4966724122583 +600000 ekin = 10.377655957699 | erot = 7.12899314635559 | epot = -66.0033215164734 | etot = -48.4966724124188 +601000 ekin = 9.97447570388701 | erot = 7.1388129593999 | epot = -65.6099610722624 | etot = -48.4966724089755 +602000 ekin = 9.33239148581919 | erot = 7.18604650076208 | epot = -65.0151103884962 | etot = -48.4966724019149 +603000 ekin = 8.56059728304323 | erot = 7.26939823175125 | epot = -64.3266679072083 | etot = -48.4966723924139 +604000 ekin = 7.7984442591758 | erot = 7.39226229321183 | epot = -63.6873789354487 | etot = -48.4966723830611 +605000 ekin = 7.18334355707592 | erot = 7.55875733480148 | epot = -63.2387732678989 | etot = -48.4966723760215 +606000 ekin = 6.82339792281676 | erot = 7.77079572204939 | epot = -63.0908660164771 | etot = -48.4966723716109 +607000 ekin = 6.78106761298459 | erot = 8.02640715106275 | epot = -63.3041471355128 | etot = -48.4966723714655 +608000 ekin = 7.06650520946426 | erot = 8.31925929524446 | epot = -63.8824368788658 | etot = -48.4966723741571 +609000 ekin = 7.64869014780975 | erot = 8.64063737883881 | epot = -64.7859999056167 | etot = -48.4966723789681 +610000 ekin = 8.45880674200776 | erot = 8.97898134769688 | epot = -65.9344604774328 | etot = -48.4966723877281 +611000 ekin = 9.4001263207956 | erot = 9.32028280864193 | epot = -67.2170815245993 | etot = -48.4966723951617 +612000 ekin = 10.3724864441584 | erot = 9.65110388613771 | epot = -68.5202627333548 | etot = -48.4966724030588 +613000 ekin = 11.273882244626 | erot = 9.9556440821821 | epot = -69.72619873741 | etot = -48.4966724106019 +614000 ekin = 12.0134738011408 | erot = 10.2166935701722 | epot = -70.7268397870958 | etot = -48.4966724157829 +615000 ekin = 12.5325228236381 | erot = 10.4217069668423 | epot = -71.450902207423 | etot = -48.4966724169425 +616000 ekin = 12.8258294711986 | erot = 10.566474545366 | epot = -71.8889764297518 | etot = -48.4966724131872 +617000 ekin = 12.9484167495066 | erot = 10.6576196901733 | epot = -72.1027088454161 | etot = -48.4966724057361 +618000 ekin = 12.998475466013 | erot = 10.7112673342273 | epot = -72.2064151975271 | etot = -48.4966723972868 +619000 ekin = 13.0833633892071 | erot = 10.7483523556986 | epot = -72.3283881359039 | etot = -48.4966723909983 +620000 ekin = 13.2805224346224 | erot = 10.7880868966453 | epot = -72.5652817201107 | etot = -48.496672388843 +621000 ekin = 13.6153158270094 | erot = 10.8424788949038 | epot = -72.9544671127491 | etot = -48.4966723908359 +622000 ekin = 14.0617052044724 | erot = 10.9128304448974 | epot = -73.4712080455024 | etot = -48.4966723961327 +623000 ekin = 14.5562524522845 | erot = 10.9888554747774 | epot = -74.0417803304225 | etot = -48.4966724033606 +624000 ekin = 15.0184966479576 | erot = 11.0501520933367 | epot = -74.5653211518535 | etot = -48.4966724105592 +625000 ekin = 15.3740067441191 | erot = 11.0719318061176 | epot = -74.9426109653785 | etot = -48.4966724151418 +626000 ekin = 15.5799785500671 | erot = 11.0340258807545 | epot = -75.1106768463317 | etot = -48.4966724155101 +627000 ekin = 15.6387406868734 | erot = 10.9274345484273 | epot = -75.0628476476668 | etot = -48.4966724123662 +628000 ekin = 15.5850466430457 | erot = 10.7544368612362 | epot = -74.8361559131403 | etot = -48.4966724088584 +629000 ekin = 15.4527585941032 | erot = 10.5222074068767 | epot = -74.4716384084828 | etot = -48.4966724075029 +630000 ekin = 15.248764071319 | erot = 10.236990405301 | epot = -73.9824268849356 | etot = -48.4966724083155 +631000 ekin = 14.95463085986 | erot = 9.90350592616926 | epot = -73.3548091955386 | etot = -48.4966724095093 +632000 ekin = 14.54712971678 | erot = 9.5277824876148 | epot = -72.571584613696 | etot = -48.4966724093012 +633000 ekin = 14.0259983537383 | erot = 9.11935081551797 | epot = -71.6420215737048 | etot = -48.4966724044485 +634000 ekin = 13.434893448823 | erot = 8.69195919089113 | epot = -70.6235250390489 | etot = -48.4966723993348 +635000 ekin = 12.824895827622 | erot = 8.26734491149425 | epot = -69.588913133081 | etot = -48.4966723939648 +636000 ekin = 12.2634798858286 | erot = 7.86620866048542 | epot = -68.6263609335687 | etot = -48.4966723872547 +637000 ekin = 11.837830509145 | erot = 7.50870022731589 | epot = -67.8432031168793 | etot = -48.4966723804184 +638000 ekin = 11.6379266194863 | erot = 7.21309192661843 | epot = -67.3476909220041 | etot = -48.4966723758993 +639000 ekin = 11.7309756691688 | erot = 6.99358509588195 | epot = -67.2212331386168 | etot = -48.496672373566 +640000 ekin = 12.1483860992341 | erot = 6.85513197122735 | epot = -67.5001904464754 | etot = -48.4966723760139 +641000 ekin = 12.8580389630413 | erot = 6.79197676459362 | epot = -68.1466881104838 | etot = -48.4966723828488 +642000 ekin = 13.7676241865003 | erot = 6.78663459550888 | epot = -69.0509311759616 | etot = -48.4966723939524 +643000 ekin = 14.7311148046696 | erot = 6.81269225386592 | epot = -70.0404794653553 | etot = -48.4966724068198 +644000 ekin = 15.5770857379772 | erot = 6.83998967566151 | epot = -70.9137478319373 | etot = -48.4966724182986 +645000 ekin = 16.1508405485681 | erot = 6.84150218313639 | epot = -71.4890151571444 | etot = -48.4966724254399 +646000 ekin = 16.3517339377883 | erot = 6.79972807951154 | epot = -71.648134444135 | etot = -48.4966724268351 +647000 ekin = 16.1521813975647 | erot = 6.71011075276661 | epot = -71.3589645731898 | etot = -48.4966724228584 +648000 ekin = 15.5941452915208 | erot = 6.58036041653718 | epot = -70.6711781232478 | etot = -48.4966724151898 +649000 ekin = 14.7689091851051 | erot = 6.42695236576629 | epot = -69.6925339568818 | etot = -48.4966724060104 +650000 ekin = 13.7897851522141 | erot = 6.27009414211622 | epot = -68.5565516915737 | etot = -48.4966723972434 +651000 ekin = 12.7827854664051 | erot = 6.12965793188258 | epot = -67.4091157839821 | etot = -48.4966723856945 +652000 ekin = 11.8480628892581 | erot = 6.02011822013316 | epot = -66.3648534922347 | etot = -48.4966723828435 +653000 ekin = 11.0202985972855 | erot = 5.94865375231979 | epot = -65.4656247316048 | etot = -48.4966723819995 +654000 ekin = 10.3091031180511 | erot = 5.91728137273322 | epot = -64.7230568732843 | etot = -48.4966723825 +655000 ekin = 9.70839056866602 | erot = 5.92392072357778 | epot = -64.1289836757749 | etot = -48.4966723835311 +656000 ekin = 9.20726106552158 | erot = 5.96375787161147 | epot = -63.6676913214733 | etot = -48.4966723843402 +657000 ekin = 8.80019228939797 | erot = 6.03073521946339 | epot = -63.3275998932172 | etot = -48.4966723843559 +658000 ekin = 8.49429330450483 | erot = 6.1190138686194 | epot = -63.1099795564599 | etot = -48.4966723833357 +659000 ekin = 8.31163970856305 | erot = 6.22415392600457 | epot = -63.0324660160693 | etot = -48.4966723815017 +660000 ekin = 8.28571687286792 | erot = 6.3435948195595 | epot = -63.1259840718644 | etot = -48.496672379437 +661000 ekin = 8.45063623899349 | erot = 6.47625697361695 | epot = -63.4235655911201 | etot = -48.4966723785096 +662000 ekin = 8.82527447353651 | erot = 6.62126989868729 | epot = -63.94321675186 | etot = -48.4966723796362 +663000 ekin = 9.37687400900737 | erot = 6.77176565509087 | epot = -64.6453120555835 | etot = -48.4966723914853 +664000 ekin = 10.0161883294264 | erot = 6.91673471720662 | epot = -65.4295954443851 | etot = -48.496672397752 +665000 ekin = 10.6568075638947 | erot = 7.05202630081342 | epot = -66.2055062689187 | etot = -48.4966724042105 +666000 ekin = 11.2095129988519 | erot = 7.17560031622941 | epot = -66.8817857236931 | etot = -48.4966724086119 +667000 ekin = 11.6073208198796 | erot = 7.28956566888112 | epot = -67.3935588982907 | etot = -48.4966724095301 +668000 ekin = 11.8262434817302 | erot = 7.40047545940011 | epot = -67.7233913480593 | etot = -48.496672406929 +669000 ekin = 11.8877773970608 | erot = 7.51673035653278 | epot = -67.9011801559119 | etot = -48.4966724023183 +670000 ekin = 11.8402449204143 | erot = 7.64485197464031 | epot = -67.9817692944891 | etot = -48.4966723994345 +671000 ekin = 11.7215972605913 | erot = 7.78648852074884 | epot = -68.0047581789147 | etot = -48.4966723975746 +672000 ekin = 11.5567362165189 | erot = 7.94128453333614 | epot = -67.9946931463828 | etot = -48.4966723965278 +673000 ekin = 11.3570416452435 | erot = 8.10916533384796 | epot = -67.962879375194 | etot = -48.4966723961026 +674000 ekin = 11.1259919200534 | erot = 8.29215560391109 | epot = -67.9148199183824 | etot = -48.4966723944179 +675000 ekin = 10.8743945879396 | erot = 8.49470509392965 | epot = -67.8657720757233 | etot = -48.496672393854 +676000 ekin = 10.6087709728526 | erot = 8.72185603052384 | epot = -67.8272993961854 | etot = -48.4966723928089 +677000 ekin = 10.3411925527036 | erot = 8.97814779627434 | epot = -67.8160127408758 | etot = -48.4966723918979 +678000 ekin = 10.086083558261 | erot = 9.2651688180331 | epot = -67.8479247679199 | etot = -48.4966723916259 +679000 ekin = 9.85460690268808 | erot = 9.57959119578934 | epot = -67.9308704906975 | etot = -48.4966723922201 +680000 ekin = 9.65193484612734 | erot = 9.91222749425356 | epot = -68.0608347339777 | etot = -48.4966723935968 +681000 ekin = 9.47778674052705 | erot = 10.2481668373654 | epot = -68.2226259733431 | etot = -48.4966723954506 +682000 ekin = 9.32915693407332 | erot = 10.5680491154085 | epot = -68.3938784468612 | etot = -48.4966723973794 +683000 ekin = 9.20359209996506 | erot = 10.8502901106042 | epot = -68.5505546096265 | etot = -48.4966723990572 +684000 ekin = 9.10057910431442 | erot = 11.0738485405146 | epot = -68.6711000474925 | etot = -48.4966724026635 +685000 ekin = 9.00949165145505 | erot = 11.2173796934396 | epot = -68.7235437496383 | etot = -48.4966724047436 +686000 ekin = 8.91345829622965 | erot = 11.2659265086073 | epot = -68.6760572115373 | etot = -48.4966724067003 +687000 ekin = 8.79289020082353 | erot = 11.214641842958 | epot = -68.504204452004 | etot = -48.4966724082225 +688000 ekin = 8.6269958520518 | erot = 11.068753511123 | epot = -68.1924217716564 | etot = -48.4966724084816 +689000 ekin = 8.40629613755178 | erot = 10.8436392121208 | epot = -67.7466077560442 | etot = -48.4966724063716 +690000 ekin = 8.14912332622908 | erot = 10.5636669227552 | epot = -67.2094626501689 | etot = -48.4966724011846 +691000 ekin = 7.9124665079121 | erot = 10.2598630018305 | epot = -66.6690019031216 | etot = -48.496672393379 +692000 ekin = 7.78649732433392 | erot = 9.9663674739445 | epot = -66.2495371832041 | etot = -48.4966723849257 +693000 ekin = 7.86849983070142 | erot = 9.71571779720549 | epot = -66.0808900067404 | etot = -48.4966723788335 +694000 ekin = 8.22337408862048 | erot = 9.53345750684774 | epot = -66.2535039733568 | etot = -48.4966723778886 +695000 ekin = 8.84810602229034 | erot = 9.43320257925922 | epot = -66.7779809848027 | etot = -48.4966723832531 +696000 ekin = 9.65887172689219 | erot = 9.41372191367251 | epot = -67.5692660343492 | etot = -48.4966723937845 +697000 ekin = 10.5087480404009 | erot = 9.45932512209752 | epot = -68.4647455690601 | etot = -48.4966724065617 +698000 ekin = 11.2285190602726 | erot = 9.5438048007253 | epot = -69.2689962790206 | etot = -48.4966724180227 +699000 ekin = 11.6741833078953 | erot = 9.63725123843725 | epot = -69.808106971432 | etot = -48.4966724250994 +700000 ekin = 11.7654350682691 | erot = 9.71395728257181 | epot = -69.9760647768934 | etot = -48.4966724260525 +701000 ekin = 11.5047049794079 | erot = 9.75894077488325 | epot = -69.7603181752266 | etot = -48.4966724209354 +702000 ekin = 10.9724403692017 | erot = 9.77075075363618 | epot = -69.2398635344041 | etot = -48.4966724115662 +703000 ekin = 10.3024076279287 | erot = 9.75981202327702 | epot = -68.558892051938 | etot = -48.4966724007323 +704000 ekin = 9.64337665021832 | erot = 9.74344885657128 | epot = -67.883497898486 | etot = -48.4966723916964 +705000 ekin = 9.1179525518903 | erot = 9.73742730798015 | epot = -67.3520522450809 | etot = -48.4966723852105 +706000 ekin = 8.8126363956072 | erot = 9.75421899341161 | epot = -67.063527770709 | etot = -48.4966723816902 +707000 ekin = 8.77338019585092 | erot = 9.80175401548544 | epot = -67.0718065920222 | etot = -48.4966723806858 +708000 ekin = 9.01138622824448 | erot = 9.88360177657119 | epot = -67.3916603862582 | etot = -48.4966723814425 +709000 ekin = 9.50747988008547 | erot = 9.99905418993988 | epot = -68.0032064559779 | etot = -48.4966723859526 +710000 ekin = 10.2098084032625 | erot = 10.1416258356114 | epot = -68.8481066295808 | etot = -48.4966723907069 +711000 ekin = 11.0523389499236 | erot = 10.2998854255891 | epot = -69.8488967723657 | etot = -48.4966723968529 +712000 ekin = 11.9521069746156 | erot = 10.4562138303948 | epot = -70.9049932100343 | etot = -48.4966724050239 +713000 ekin = 12.8150465431179 | erot = 10.5882970351902 | epot = -71.9000159909055 | etot = -48.4966724125975 +714000 ekin = 13.5573027723637 | erot = 10.6741841238219 | epot = -72.72815931429 | etot = -48.4966724181044 +715000 ekin = 14.1179857007345 | erot = 10.6957124385956 | epot = -73.3103705602691 | etot = -48.496672420939 +716000 ekin = 14.4699787524279 | erot = 10.6432681547871 | epot = -73.6099193272276 | etot = -48.4966724200126 +717000 ekin = 14.6304817620082 | erot = 10.5193699651724 | epot = -73.6465241431589 | etot = -48.4966724159783 +718000 ekin = 14.6433398085898 | erot = 10.3369378980817 | epot = -73.4769501191217 | etot = -48.4966724124502 +719000 ekin = 14.5613025266538 | erot = 10.116304495103 | epot = -73.1742794287171 | etot = -48.4966724069602 +720000 ekin = 14.4440802771762 | erot = 9.88263320853942 | epot = -72.8233858887771 | etot = -48.4966724030615 +721000 ekin = 14.32669248658 | erot = 9.66028301118916 | epot = -72.4836478994602 | etot = -48.496672401691 +722000 ekin = 14.208213950476 | erot = 9.46998100555901 | epot = -72.1748673588971 | etot = -48.4966724028621 +723000 ekin = 14.0535356867324 | erot = 9.32739231072085 | epot = -71.8776004030704 | etot = -48.4966724056172 +724000 ekin = 13.8083025959258 | erot = 9.24288552357026 | epot = -71.547860527913 | etot = -48.496672408417 +725000 ekin = 13.4217406291513 | erot = 9.2221793968949 | epot = -71.1405924357641 | etot = -48.4966724097179 +726000 ekin = 12.8688682445621 | erot = 9.26761054125373 | epot = -70.633151194327 | etot = -48.4966724085112 +727000 ekin = 12.164418505818 | erot = 9.3797232402829 | epot = -70.0408141507457 | etot = -48.4966724046448 +728000 ekin = 11.3639426094184 | erot = 9.55857934570968 | epot = -69.4191943540654 | etot = -48.4966723989373 +729000 ekin = 10.5512882155533 | erot = 9.80396099269058 | epot = -68.8519216012415 | etot = -48.4966723929976 +730000 ekin = 9.81740771755529 | erot = 10.1147074882675 | epot = -68.4287875941947 | etot = -48.496672388372 +731000 ekin = 9.23253818700049 | erot = 10.4853428846381 | epot = -68.2145534589486 | etot = -48.4966723873101 +732000 ekin = 8.8254456341921 | erot = 10.9030046167224 | epot = -68.2251226406126 | etot = -48.4966723896981 +733000 ekin = 8.58076650729897 | erot = 11.3480140239877 | epot = -68.4254529261021 | etot = -48.4966723948154 +734000 ekin = 8.44819070650859 | erot = 11.7953928346149 | epot = -68.7402559421549 | etot = -48.4966724010314 +735000 ekin = 8.36308582604301 | erot = 12.2184265334565 | epot = -69.0781847658203 | etot = -48.4966724063208 +736000 ekin = 8.27166179448656 | erot = 12.5931737861028 | epot = -69.3615079895678 | etot = -48.4966724089784 +737000 ekin = 8.15174465790076 | erot = 12.9021375875578 | epot = -69.550554653838 | etot = -48.4966724083795 +738000 ekin = 8.02032384079713 | erot = 13.1353976437632 | epot = -69.6523938899103 | etot = -48.49667240535 +739000 ekin = 7.92361863209752 | erot = 13.288887170794 | epot = -69.7091782046011 | etot = -48.4966724017096 +740000 ekin = 7.91483089146068 | erot = 13.361596296788 | epot = -69.7730995872988 | etot = -48.4966723990502 +741000 ekin = 8.03302590103882 | erot = 13.3544079573073 | epot = -69.8841062561639 | etot = -48.4966723978177 +742000 ekin = 8.29475492789436 | erot = 13.2712680544399 | epot = -70.062695379792 | etot = -48.4966723974577 +743000 ekin = 8.69783680686827 | erot = 13.1210830214386 | epot = -70.3155922259141 | etot = -48.4966723976072 +744000 ekin = 9.22494090059484 | erot = 12.9171251058096 | epot = -70.638738405208 | etot = -48.4966723988036 +745000 ekin = 9.8390865268868 | erot = 12.6729415302935 | epot = -71.008700459201 | etot = -48.4966724020207 +746000 ekin = 10.476767189942 | erot = 12.3966932528263 | epot = -71.3701328506785 | etot = -48.4966724079101 +747000 ekin = 11.0446377699999 | erot = 12.0869928943206 | epot = -71.6283030802541 | etot = -48.4966724159336 +748000 ekin = 11.4295453908524 | erot = 11.7327222580755 | epot = -71.6589400731708 | etot = -48.4966724242429 +749000 ekin = 11.5234364162178 | erot = 11.3174485899859 | epot = -71.3375574361957 | etot = -48.4966724299919 +750000 ekin = 11.259079853854 | erot = 10.8275036111879 | epot = -70.5832558907475 | etot = -48.4966724257056 +751000 ekin = 10.6566760361374 | erot = 10.2652340950593 | epot = -69.418582551581 | etot = -48.4966724203843 +752000 ekin = 9.81046694498496 | erot = 9.64438866543102 | epot = -67.9515280182634 | etot = -48.4966724078474 +753000 ekin = 8.8913456194876 | erot = 8.9921423550876 | epot = -66.3801603662739 | etot = -48.4966723916987 +754000 ekin = 8.11027945078717 | erot = 8.34642943219491 | epot = -64.9533812593719 | etot = -48.4966723763898 +755000 ekin = 7.64805178044942 | erot = 7.74709579294779 | epot = -63.8918199450905 | etot = -48.4966723716933 +756000 ekin = 7.56652741907262 | erot = 7.21880217843953 | epot = -63.2820019730441 | etot = -48.496672375532 +757000 ekin = 7.8021347348581 | erot = 6.76780334663582 | epot = -63.0666104660453 | etot = -48.4966723845514 +758000 ekin = 8.22136828673647 | erot = 6.38824654025972 | epot = -63.1062872203262 | etot = -48.49667239333 +759000 ekin = 8.6871506084408 | erot = 6.07044846904346 | epot = -63.2542714773 | etot = -48.4966723998157 +760000 ekin = 9.09933114469116 | erot = 5.80281618242289 | epot = -63.3988197302598 | etot = -48.4966724031458 +761000 ekin = 9.39129570541632 | erot = 5.57472170095315 | epot = -63.4626898089459 | etot = -48.4966724025765 +762000 ekin = 9.56563723640989 | erot = 5.38011940090967 | epot = -63.4424290363216 | etot = -48.496672399002 +763000 ekin = 9.67336099026896 | erot = 5.21718626718154 | epot = -63.3872196515552 | etot = -48.4966723941047 +764000 ekin = 9.78632769660059 | erot = 5.0859958821846 | epot = -63.3689959684166 | etot = -48.4966723896314 +765000 ekin = 9.96960969337793 | erot = 4.98563698857814 | epot = -63.4519190694749 | etot = -48.4966723875188 +766000 ekin = 10.225480068829 | erot = 4.91845355429151 | epot = -63.6406060069211 | etot = -48.4966723838005 +767000 ekin = 10.5921756590156 | erot = 4.88036713465681 | epot = -63.9692151912139 | etot = -48.4966723975415 +768000 ekin = 11.0286182842439 | erot = 4.84228216973156 | epot = -64.3675728421619 | etot = -48.4966723881864 +769000 ekin = 11.5060819040386 | erot = 4.81203544055977 | epot = -64.8147897345836 | etot = -48.4966723899852 +770000 ekin = 11.9954127335722 | erot = 4.78570420795079 | epot = -65.2777893330256 | etot = -48.4966723915025 +771000 ekin = 12.4710057577347 | erot = 4.76119431146144 | epot = -65.7288724618441 | etot = -48.496672392648 +772000 ekin = 12.9091287691281 | erot = 4.73689896144192 | epot = -66.1427001247808 | etot = -48.4966723942108 +773000 ekin = 13.2804102669379 | erot = 4.71070995674932 | epot = -66.4877926201609 | etot = -48.4966723964737 +774000 ekin = 13.5460331298012 | erot = 4.67959233345448 | epot = -66.722297859922 | etot = -48.4966723966663 +775000 ekin = 13.6741516116327 | erot = 4.63765248596424 | epot = -66.8084764974988 | etot = -48.4966723999019 +776000 ekin = 13.628690422074 | erot = 4.58103406304242 | epot = -66.7063968765447 | etot = -48.4966723914283 +777000 ekin = 13.4182048007198 | erot = 4.51743020949247 | epot = -66.4323074039082 | etot = -48.4966723936959 +778000 ekin = 13.0220035127683 | erot = 4.4494854147762 | epot = -65.9681613217113 | etot = -48.4966723941668 +779000 ekin = 12.4217380619164 | erot = 4.38036222327252 | epot = -65.2987726782465 | etot = -48.4966723930575 +780000 ekin = 11.6137715316259 | erot = 4.31519453332131 | epot = -64.4256384567752 | etot = -48.496672391828 +781000 ekin = 10.6252323249768 | erot = 4.25886110653795 | epot = -63.3807658174541 | etot = -48.4966723859394 +782000 ekin = 9.53385909883344 | erot = 4.2224816580653 | epot = -62.2530131360879 | etot = -48.4966723791891 +783000 ekin = 8.43150181510525 | erot = 4.21812348336708 | epot = -61.1462976708854 | etot = -48.4966723724131 +784000 ekin = 7.41120665840492 | erot = 4.2575375549945 | epot = -60.1654165798559 | etot = -48.4966723664564 +785000 ekin = 6.55493198928447 | erot = 4.35109016923504 | epot = -59.4026945205759 | etot = -48.4966723620564 +786000 ekin = 5.92286857657126 | erot = 4.50684669652378 | epot = -58.9263876327923 | etot = -48.4966723596973 +787000 ekin = 5.54648098967233 | erot = 4.7299135165133 | epot = -58.7730668656963 | etot = -48.4966723595107 +788000 ekin = 5.4268400436267 | erot = 5.02210237716071 | epot = -58.9456147820038 | etot = -48.4966723612164 +789000 ekin = 5.53848888146267 | erot = 5.38186888561947 | epot = -59.417030131408 | etot = -48.4966723643259 +790000 ekin = 5.83681660420195 | erot = 5.80448189906697 | epot = -60.1379708715072 | etot = -48.4966723682383 +791000 ekin = 6.26691431657487 | erot = 6.28226218223002 | epot = -61.0458488712309 | etot = -48.496672372426 +792000 ekin = 6.77233331503648 | erot = 6.80466729721686 | epot = -62.0736729886752 | etot = -48.4966723764219 +793000 ekin = 7.30112337038902 | erot = 7.35853037535933 | epot = -63.1563261258569 | etot = -48.4966723801085 +794000 ekin = 7.80874278960135 | erot = 7.92855734513757 | epot = -64.23397251805 | etot = -48.4966723833111 +795000 ekin = 8.166149843305 | erot = 8.55276407547022 | epot = -65.2155862981077 | etot = -48.4966723793324 +796000 ekin = 8.42449679165107 | erot = 9.23234180670203 | epot = -66.1535110090537 | etot = -48.4966724107006 +797000 ekin = 8.67431436577461 | erot = 9.74356995272924 | epot = -66.9145567255226 | etot = -48.4966724070187 +798000 ekin = 8.82807715634734 | erot = 10.1953217653807 | epot = -67.5200713293466 | etot = -48.4966724076186 +799000 ekin = 8.89463201681582 | erot = 10.5732151309609 | epot = -67.9645195546288 | etot = -48.496672406852 +800000 ekin = 8.89722969177869 | erot = 10.8667677315072 | epot = -68.2606698284465 | etot = -48.4966724051606 +801000 ekin = 8.87138017726285 | erot = 11.0709907383165 | epot = -68.4390433178315 | etot = -48.4966724022522 +802000 ekin = 8.86275607652829 | erot = 11.1875475892946 | epot = -68.5469760646282 | etot = -48.4966723988054 +803000 ekin = 8.9176116746532 | erot = 11.2243264570991 | epot = -68.6386105277505 | etot = -48.4966723959982 +804000 ekin = 9.06730079030281 | erot = 11.193261387315 | epot = -68.7572345726583 | etot = -48.4966723950405 +805000 ekin = 9.31347449932248 | erot = 11.1073163209106 | epot = -68.9174632168106 | etot = -48.4966723965776 +806000 ekin = 9.62719847633812 | erot = 10.9794864719304 | epot = -69.1033573472845 | etot = -48.496672399016 +807000 ekin = 9.96288601612691 | erot = 10.8230663453846 | epot = -69.2826247649949 | etot = -48.4966724034834 +808000 ekin = 10.2497439829731 | erot = 10.6432283956226 | epot = -69.3896447861036 | etot = -48.4966724075079 +809000 ekin = 10.4243193598606 | erot = 10.4427750449352 | epot = -69.3637668147487 | etot = -48.4966724099529 +810000 ekin = 10.4450308647548 | erot = 10.2230440397179 | epot = -69.1647473158114 | etot = -48.4966724113388 +811000 ekin = 10.2721813465492 | erot = 9.97917260809284 | epot = -68.7480263639892 | etot = -48.4966724093471 +812000 ekin = 9.92407619954989 | erot = 9.71416142509092 | epot = -68.1349100296174 | etot = -48.4966724049766 +813000 ekin = 9.46374629336789 | erot = 9.43470533281904 | epot = -67.395124024886 | etot = -48.496672398699 +814000 ekin = 8.98180729338922 | erot = 9.1490260761511 | epot = -66.6275057610053 | etot = -48.4966723914649 +815000 ekin = 8.58163269988549 | erot = 8.8668326191454 | epot = -65.9451377035029 | etot = -48.496672384472 +816000 ekin = 8.36010805287333 | erot = 8.59902958866148 | epot = -65.455810020633 | etot = -48.4966723790982 +817000 ekin = 8.3873440486996 | erot = 8.35708532025249 | epot = -65.2411017456872 | etot = -48.4966723767351 +818000 ekin = 8.68842134848364 | erot = 8.1517568394535 | epot = -65.3368505655993 | etot = -48.4966723776622 +819000 ekin = 9.23925212236388 | erot = 7.99221894929125 | epot = -65.7281434529098 | etot = -48.4966723812547 +820000 ekin = 9.8550592159835 | erot = 7.98557734062691 | epot = -66.3373089296726 | etot = -48.4966723730622 +821000 ekin = 10.558118791073 | erot = 8.08897892641499 | epot = -67.1437700948609 | etot = -48.4966723773729 +822000 ekin = 11.4203555752861 | erot = 8.0982092207411 | epot = -68.0152371771624 | etot = -48.4966723811352 +823000 ekin = 12.244965785656 | erot = 8.16990204354267 | epot = -68.9115402129071 | etot = -48.4966723837084 +824000 ekin = 12.988754108158 | erot = 8.30328899984907 | epot = -69.7887154934266 | etot = -48.4966723854196 +825000 ekin = 13.6250379000391 | erot = 8.49403789232663 | epot = -70.6157481794701 | etot = -48.4966723871044 +826000 ekin = 14.1275801417042 | erot = 8.7318216172602 | epot = -71.3560741514511 | etot = -48.4966723924867 +827000 ekin = 14.4569396392558 | erot = 8.99861686792267 | epot = -71.9522289032949 | etot = -48.4966723961164 +828000 ekin = 14.5801783883225 | erot = 9.2725614536099 | epot = -72.3494122418378 | etot = -48.4966723999054 +829000 ekin = 14.4667887755571 | erot = 9.52899253502381 | epot = -72.4924537132267 | etot = -48.4966724026458 +830000 ekin = 14.1008667947 | erot = 9.74540563437327 | epot = -72.3429448320052 | etot = -48.4966724029319 +831000 ekin = 13.493746625261 | erot = 9.90643642422692 | epot = -71.8968554497801 | etot = -48.4966724002922 +832000 ekin = 12.690621380299 | erot = 10.007761952949 | epot = -71.1950557280236 | etot = -48.4966723947756 +833000 ekin = 11.7661849043984 | erot = 10.0572478688343 | epot = -70.3201051609416 | etot = -48.4966723877089 +834000 ekin = 10.8109948247215 | erot = 10.071354504227 | epot = -69.3790217093276 | etot = -48.496672380379 +835000 ekin = 9.91642597846666 | erot = 10.0705783751749 | epot = -68.483676728931 | etot = -48.4966723752894 +836000 ekin = 9.14363254435414 | erot = 9.95662955052463 | epot = -67.5969343908025 | etot = -48.4966722959237 +837000 ekin = 8.79163957835885 | erot = 9.91123278088581 | epot = -67.1995446575618 | etot = -48.4966722983171 +838000 ekin = 8.42094145797661 | erot = 9.94835266834992 | epot = -66.8659664257576 | etot = -48.4966722994311 +839000 ekin = 8.20536768150395 | erot = 10.012243240367 | epot = -66.7142832242599 | etot = -48.496672302389 +840000 ekin = 8.10932302136739 | erot = 10.1009175364921 | epot = -66.7069128631837 | etot = -48.4966723053242 +841000 ekin = 8.09432718628577 | erot = 10.2103111789734 | epot = -66.8013106733128 | etot = -48.4966723080537 +842000 ekin = 8.12447284830409 | erot = 10.3366191345573 | epot = -66.957764293046 | etot = -48.4966723101846 +843000 ekin = 8.17242564793842 | erot = 10.4770425722838 | epot = -67.1461405317211 | etot = -48.4966723114989 +844000 ekin = 8.22381294807546 | erot = 10.629792152031 | epot = -67.3502774120134 | etot = -48.4966723119069 +845000 ekin = 8.27955127170831 | erot = 10.7936569680123 | epot = -67.5698805512956 | etot = -48.4966723115751 +846000 ekin = 8.35455925353356 | erot = 10.9672036716716 | epot = -67.8184352361507 | etot = -48.4966723109456 +847000 ekin = 8.47238635762968 | erot = 11.1476305380471 | epot = -68.1166892062117 | etot = -48.4966723105349 +848000 ekin = 8.65810273433286 | erot = 11.3297217924147 | epot = -68.4844968372748 | etot = -48.4966723105273 +849000 ekin = 8.9329020856651 | erot = 11.5057838965836 | epot = -68.9353582933334 | etot = -48.4966723110847 +850000 ekin = 9.30778062670253 | erot = 11.6667367391758 | epot = -69.4711896784517 | etot = -48.4966723125733 +851000 ekin = 9.77385593082056 | erot = 11.8036289180235 | epot = -70.074157164614 | etot = -48.4966723157699 +852000 ekin = 10.2902091175593 | erot = 11.9080163477226 | epot = -70.6948977866374 | etot = -48.4966723213555 +853000 ekin = 10.7774710897525 | erot = 11.9704639281082 | epot = -71.2446073468658 | etot = -48.4966723290051 +854000 ekin = 11.1286098495727 | erot = 11.9790690570371 | epot = -71.604351243113 | etot = -48.4966723365032 +855000 ekin = 11.2404537225969 | erot = 11.9198426881727 | epot = -71.6569687522265 | etot = -48.4966723414569 +856000 ekin = 11.0533273910054 | erot = 11.7779965318103 | epot = -71.3279962637786 | etot = -48.4966723409628 +857000 ekin = 10.5849568284532 | erot = 11.5448386331215 | epot = -70.626467795706 | etot = -48.4966723341314 +858000 ekin = 9.93782549625797 | erot = 11.2226264151964 | epot = -69.6571242340316 | etot = -48.4966723225772 +859000 ekin = 9.27338883856784 | erot = 10.8254282711299 | epot = -68.5954894195332 | etot = -48.4966723098354 +860000 ekin = 8.76267013930508 | erot = 10.3757646939758 | epot = -67.6351071329322 | etot = -48.4966722996514 +861000 ekin = 8.53556496732127 | erot = 9.89928978757217 | epot = -66.9315270491791 | etot = -48.4966722942857 +862000 ekin = 8.65070986986339 | erot = 9.42036719872688 | epot = -66.5677493624818 | etot = -48.4966722938915 +863000 ekin = 9.09319445840874 | erot = 8.96001365957565 | epot = -66.5498804151446 | etot = -48.4966722971602 +864000 ekin = 9.79331572305551 | erot = 8.53570874170276 | epot = -66.8256967670887 | etot = -48.4966723023304 +865000 ekin = 10.6528659483603 | erot = 8.1619337481963 | epot = -67.3114720044079 | etot = -48.4966723078513 +866000 ekin = 11.570639470114 | erot = 7.85082867468824 | epot = -67.9181404559871 | etot = -48.4966723111849 +867000 ekin = 12.4665855150464 | erot = 7.61306293828822 | epot = -68.5763207677325 | etot = -48.4966723143979 +868000 ekin = 13.2806731240691 | erot = 7.45693596344013 | epot = -69.2342814034079 | etot = -48.4966723158987 +869000 ekin = 13.9812766459746 | erot = 7.38865717133806 | epot = -69.8666061334702 | etot = -48.4966723161576 +870000 ekin = 14.5601728177746 | erot = 7.41145610128879 | epot = -70.4683012354412 | etot = -48.4966723163778 +871000 ekin = 15.0180932154381 | erot = 7.52387391479662 | epot = -71.0386394482707 | etot = -48.496672318036 +872000 ekin = 15.3437544430603 | erot = 7.71754298435372 | epot = -71.5579697497311 | etot = -48.496672322317 +873000 ekin = 15.4947478924952 | erot = 7.97535948551146 | epot = -71.9667797066116 | etot = -48.496672328605 +874000 ekin = 15.407202231947 | erot = 8.27349566688775 | epot = -72.1773702337631 | etot = -48.4966723349283 +875000 ekin = 15.0202820880963 | erot = 8.58584611780907 | epot = -72.1028005443991 | etot = -48.4966723384937 +876000 ekin = 14.3103753074346 | erot = 8.89001531355927 | epot = -71.6970629580795 | etot = -48.4966723370855 +877000 ekin = 13.3177867535852 | erot = 9.17198109359335 | epot = -70.9864401776007 | etot = -48.4966723304222 +878000 ekin = 12.1489812351109 | erot = 9.42690022996156 | epot = -70.0725537857661 | etot = -48.4966723206936 +879000 ekin = 10.9478679143888 | erot = 9.65570814731649 | epot = -69.1002483732838 | etot = -48.4966723115786 +880000 ekin = 9.84816823143918 | erot = 9.86012585832544 | epot = -68.2049663957869 | etot = -48.4966723060222 +881000 ekin = 8.93418864746356 | erot = 10.0399671441925 | epot = -67.4708280961072 | etot = -48.4966723044512 +882000 ekin = 8.23233878449478 | erot = 10.1944686101195 | epot = -66.9234796997606 | etot = -48.4966723051463 +883000 ekin = 7.73079373835382 | erot = 10.3254556489762 | epot = -66.5529216930004 | etot = -48.4966723056704 +884000 ekin = 7.40639354985591 | erot = 10.4389581940177 | epot = -66.3420240509761 | etot = -48.4966723071025 +885000 ekin = 7.23012883993839 | erot = 10.5425263257092 | epot = -66.2693274739808 | etot = -48.4966723083332 +886000 ekin = 7.17188160896479 | erot = 10.6423872901515 | epot = -66.3109412087852 | etot = -48.4966723096689 +887000 ekin = 7.20359993936233 | erot = 10.7423767443422 | epot = -66.442648994669 | etot = -48.4966723109645 +888000 ekin = 7.30083390128708 | erot = 10.8444815153507 | epot = -66.6419877285173 | etot = -48.4966723118796 +889000 ekin = 7.44584663032084 | erot = 10.9502816363572 | epot = -66.8928005790067 | etot = -48.4966723123287 +890000 ekin = 7.62600694147961 | erot = 11.0610746470698 | epot = -67.1837539023109 | etot = -48.4966723137615 +891000 ekin = 7.81873874270141 | erot = 11.1753311202036 | epot = -67.4907421800912 | etot = -48.4966723171861 +892000 ekin = 7.97874969401364 | erot = 11.2859136977755 | epot = -67.7613357142635 | etot = -48.4966723224743 +893000 ekin = 8.03989395229215 | erot = 11.3794214309858 | epot = -67.9159877114687 | etot = -48.4966723281907 +894000 ekin = 7.93829359555365 | erot = 11.4397930632517 | epot = -67.8747589906465 | etot = -48.4966723318411 +895000 ekin = 7.64207855034557 | erot = 11.4549096573215 | epot = -67.5936605304564 | etot = -48.4966723227894 +896000 ekin = 7.25994289827124 | erot = 11.4314794324918 | epot = -67.1880946508022 | etot = -48.4966723200391 +897000 ekin = 6.87440345797014 | erot = 11.3807194356204 | epot = -66.7517952086825 | etot = -48.496672315092 +898000 ekin = 6.54072238139674 | erot = 11.3170504950422 | epot = -66.354445186451 | etot = -48.496672310012 +899000 ekin = 6.31497972642606 | erot = 11.2562721777788 | epot = -66.0679242108463 | etot = -48.4966723066414 +900000 ekin = 6.23427080209186 | erot = 11.2089558194278 | epot = -65.9398989273792 | etot = -48.4966723058596 +901000 ekin = 6.30716786529804 | erot = 11.1769912987548 | epot = -65.9808314715013 | etot = -48.4966723074485 +902000 ekin = 6.51603863961298 | erot = 11.1540745980084 | epot = -66.166785548034 | etot = -48.4966723104126 +903000 ekin = 6.82764115165212 | erot = 11.1292357610214 | epot = -66.4535492262252 | etot = -48.4966723135516 +904000 ekin = 7.2059458167967 | erot = 11.0915307924457 | epot = -66.7941489251963 | etot = -48.4966723159539 +905000 ekin = 7.62139055525756 | erot = 11.0338529932702 | epot = -67.1519158659189 | etot = -48.4966723173912 +906000 ekin = 8.0531440169716 | erot = 10.9545483953339 | epot = -67.5043647304589 | etot = -48.4966723181534 +907000 ekin = 8.48596871323775 | erot = 10.8568809769567 | epot = -67.839522008857 | etot = -48.4966723186626 +908000 ekin = 8.90584093631453 | erot = 10.7475317189068 | epot = -68.1500449743946 | etot = -48.4966723191733 +909000 ekin = 9.2981187661667 | erot = 10.6353835916215 | epot = -68.4301746772618 | etot = -48.4966723194736 +910000 ekin = 9.64930057745103 | erot = 10.5309201112748 | epot = -68.6768930082989 | etot = -48.4966723195732 +911000 ekin = 9.94798520561604 | erot = 10.445428126332 | epot = -68.8900856515363 | etot = -48.4966723195882 +912000 ekin = 10.1842847265749 | erot = 10.3896169166176 | epot = -69.0705739631292 | etot = -48.4966723199367 +913000 ekin = 10.3464242432486 | erot = 10.371503449062 | epot = -69.2146000133927 | etot = -48.4966723210821 +914000 ekin = 10.4159486656299 | erot = 10.3940912351748 | epot = -69.3067122242574 | etot = -48.4966723234527 +915000 ekin = 10.3649219584732 | erot = 10.4538252075313 | epot = -69.3154194926583 | etot = -48.4966723266538 +916000 ekin = 10.1612630535764 | erot = 10.5413791273757 | epot = -69.1993145104154 | etot = -48.4966723294633 +917000 ekin = 9.79071145878735 | erot = 10.6444144951849 | epot = -68.9317982845541 | etot = -48.4966723305818 +918000 ekin = 9.26089495094651 | erot = 10.7518360031647 | epot = -68.509403282558 | etot = -48.4966723284468 +919000 ekin = 8.61736183915388 | erot = 10.8585966357191 | epot = -67.9726307968488 | etot = -48.4966723219758 +920000 ekin = 7.96059242727767 | erot = 10.9667865222643 | epot = -67.4240512625502 | etot = -48.4966723130081 +921000 ekin = 7.42062866669523 | erot = 11.0831224396019 | epot = -67.0004234112517 | etot = -48.4966723049545 +922000 ekin = 7.11192604620465 | erot = 11.213865062059 | epot = -66.8224634097993 | etot = -48.4966723015356 +923000 ekin = 7.08988024943638 | erot = 11.3600862488331 | epot = -66.9466388009244 | etot = -48.496672302655 +924000 ekin = 7.33691451843237 | erot = 11.5138164836438 | epot = -67.3474033140639 | etot = -48.4966723119878 +925000 ekin = 7.75066984786481 | erot = 11.6552585802304 | epot = -67.9026007500439 | etot = -48.4966723219487 +926000 ekin = 8.19653351914579 | erot = 11.7619530750869 | epot = -68.455158925525 | etot = -48.4966723312923 +927000 ekin = 8.54738330763445 | erot = 11.8134968265722 | epot = -68.8575524720345 | etot = -48.4966723378279 +928000 ekin = 8.71145228710507 | erot = 11.7955386585214 | epot = -69.0036632860693 | etot = -48.4966723404428 +929000 ekin = 8.64121812944182 | erot = 11.702544250028 | epot = -68.8404347191515 | etot = -48.4966723396816 +930000 ekin = 8.33447880146975 | erot = 11.5389737680376 | epot = -68.3701249045833 | etot = -48.4966723350759 +931000 ekin = 7.84128687972334 | erot = 11.3199153556612 | epot = -67.6578745633159 | etot = -48.4966723279314 +932000 ekin = 7.24436702165883 | erot = 11.0677318732717 | epot = -66.808771214749 | etot = -48.4966723198185 +933000 ekin = 6.63984713610501 | erot = 10.8074687702607 | epot = -65.9439882187064 | etot = -48.4966723123406 +934000 ekin = 6.11754593051298 | erot = 10.5621552833725 | epot = -65.1763735206371 | etot = -48.4966723067517 +935000 ekin = 5.74541765521402 | erot = 10.3493855079979 | epot = -64.5914754667476 | etot = -48.4966723035357 +936000 ekin = 5.56181702344705 | erot = 10.1798783881607 | epot = -64.2383677144363 | etot = -48.4966723028286 +937000 ekin = 5.57387640327936 | erot = 10.0571518020917 | epot = -64.1277005096326 | etot = -48.4966723042616 +938000 ekin = 5.76140456209132 | erot = 9.97823911606649 | epot = -64.2363159855043 | etot = -48.4966723073465 +939000 ekin = 6.08318988638494 | erot = 9.93455888124384 | epot = -64.5144210794316 | etot = -48.4966723118029 +940000 ekin = 6.48293885679984 | erot = 9.91175572325734 | epot = -64.8913668973667 | etot = -48.4966723173095 +941000 ekin = 6.89458667494459 | erot = 9.89006577308746 | epot = -65.2813247714941 | etot = -48.4966723234621 +942000 ekin = 7.2486944403872 | erot = 9.84545861919656 | epot = -65.5908253891153 | etot = -48.4966723295315 +943000 ekin = 7.48274008792501 | erot = 9.75224430251525 | epot = -65.73165672461 | etot = -48.4966723341697 +944000 ekin = 7.55661078927992 | erot = 9.58809869855624 | epot = -65.6413818235762 | etot = -48.49667233574 +945000 ekin = 7.47011756783039 | erot = 9.34043578936074 | epot = -65.3072256902498 | etot = -48.4966723330586 +946000 ekin = 7.27386532679615 | erot = 9.01155536675472 | epot = -64.7820930198635 | etot = -48.4966723263126 +947000 ekin = 7.06319370201748 | erot = 8.61969480788043 | epot = -64.179560827485 | etot = -48.4966723175871 +948000 ekin = 6.95249219209068 | erot = 8.19479074961839 | epot = -63.6439552510929 | etot = -48.4966723093838 +949000 ekin = 7.04165184843665 | erot = 7.77196767267864 | epot = -63.3102918255315 | etot = -48.4966723044162 +950000 ekin = 7.38393235005282 | erot = 7.38215863435772 | epot = -63.2627632880478 | etot = -48.4966723036373 +951000 ekin = 7.97686792819456 | erot = 7.04490011949532 | epot = -63.5184403540008 | etot = -48.4966723063109 +952000 ekin = 8.77198923537714 | erot = 6.76886820062407 | epot = -64.0375297473456 | etot = -48.4966723113444 +953000 ekin = 9.68951089962173 | erot = 6.55318209056052 | epot = -64.7393653086516 | etot = -48.4966723184694 +954000 ekin = 10.625545173257 | erot = 6.39139135053334 | epot = -65.5136088501269 | etot = -48.4966723263366 +955000 ekin = 11.459195976534 | erot = 6.27379828419293 | epot = -66.2296665951486 | etot = -48.4966723344217 +956000 ekin = 12.0705908699296 | erot = 6.18965545539867 | epot = -66.7569186667193 | etot = -48.496672341391 +957000 ekin = 12.3578057515742 | erot = 6.13109121395203 | epot = -66.9855693108173 | etot = -48.4966723452911 +958000 ekin = 12.2639561605225 | erot = 6.09526076408633 | epot = -66.8558892689087 | etot = -48.4966723442999 +959000 ekin = 11.8028932787518 | erot = 6.08530913759149 | epot = -66.3848747536715 | etot = -48.4966723373283 +960000 ekin = 11.0657748712033 | erot = 6.10961273201249 | epot = -65.6720599301514 | etot = -48.4966723269356 +961000 ekin = 10.1976851857911 | erot = 6.17940626632498 | epot = -64.8737637674829 | etot = -48.4966723153668 +962000 ekin = 9.36006056033443 | erot = 6.3057643499174 | epot = -64.1624972165041 | etot = -48.4966723062522 +963000 ekin = 8.68052625435703 | erot = 6.49616547714195 | epot = -63.6733640336944 | etot = -48.4966723021954 +964000 ekin = 8.21670813103556 | erot = 6.75219994305738 | epot = -63.4655803776174 | etot = -48.4966723035245 +965000 ekin = 7.95112951723659 | erot = 7.06933978727814 | epot = -63.5171416128752 | etot = -48.4966723083604 +966000 ekin = 7.81882046045959 | erot = 7.43840285638279 | epot = -63.7538956305659 | etot = -48.4966723137236 +967000 ekin = 7.74912903238494 | erot = 7.84702228791584 | epot = -64.0928236389113 | etot = -48.4966723186105 +968000 ekin = 7.67539244782124 | erot = 8.28177833614435 | epot = -64.4538431057827 | etot = -48.4966723218171 +969000 ekin = 7.55990272706149 | erot = 8.72822682525186 | epot = -64.7848018759069 | etot = -48.4966723235936 +970000 ekin = 7.38809514504139 | erot = 9.1706253329465 | epot = -65.0553928030932 | etot = -48.4966723251053 +971000 ekin = 7.15239238646895 | erot = 9.59185822210274 | epot = -65.2409229350178 | etot = -48.4966723264461 +972000 ekin = 6.85180495473256 | erot = 9.97461998900114 | epot = -65.323097270943 | etot = -48.4966723272093 +973000 ekin = 6.49404712572963 | erot = 10.3038859961783 | epot = -65.2946054486949 | etot = -48.4966723267869 +974000 ekin = 6.10144996584987 | erot = 10.5696876848613 | epot = -65.1678099751018 | etot = -48.4966723243906 +975000 ekin = 5.71827862095584 | erot = 10.768092346607 | epot = -64.9830432881918 | etot = -48.4966723206289 +976000 ekin = 5.40201311505247 | erot = 10.9003005365461 | epot = -64.7989859682497 | etot = -48.4966723166511 +977000 ekin = 5.20833587548647 | erot = 10.9708214105959 | epot = -64.6758296002104 | etot = -48.496672314128 +978000 ekin = 5.16924581638857 | erot = 10.9846732064771 | epot = -64.6505913371465 | etot = -48.4966723142808 +979000 ekin = 5.27779877902274 | erot = 10.9455170781611 | epot = -64.7199881739085 | etot = -48.4966723167247 +980000 ekin = 5.49322046495708 | erot = 10.8569988007143 | epot = -64.8468915854391 | etot = -48.4966723197677 +981000 ekin = 5.76179865074904 | erot = 10.726517715687 | epot = -64.9849886877658 | etot = -48.4966723213298 +982000 ekin = 6.0434859150675 | erot = 10.5685834909351 | epot = -65.1087417263039 | etot = -48.4966723203013 +983000 ekin = 6.32848467150841 | erot = 10.4050435737129 | epot = -65.2302005622159 | etot = -48.4966723169946 +984000 ekin = 6.63689938808603 | erot = 10.2617391991563 | epot = -65.3953108999642 | etot = -48.4966723127219 +985000 ekin = 7.00519514142896 | erot = 10.1634367427884 | epot = -65.6653041932412 | etot = -48.4966723090238 +986000 ekin = 7.46792966870151 | erot = 10.1293593733502 | epot = -66.0939613491783 | etot = -48.4966723071267 +987000 ekin = 8.0417524024767 | erot = 10.170567974692 | epot = -66.7089926848975 | etot = -48.4966723077288 +988000 ekin = 8.71523239355653 | erot = 10.2892285366076 | epot = -67.5011332411574 | etot = -48.4966723109932 +989000 ekin = 9.44555556323164 | erot = 10.4792258391849 | epot = -68.4214537221049 | etot = -48.4966723196884 +990000 ekin = 10.147314872708 | erot = 10.722478708467 | epot = -69.3664659087734 | etot = -48.4966723275984 +991000 ekin = 10.7156853232285 | erot = 10.9958515592977 | epot = -70.2082092180937 | etot = -48.4966723355675 +992000 ekin = 11.0552138419303 | erot = 11.2781950491444 | epot = -70.8300812327856 | etot = -48.496672341711 +993000 ekin = 11.0952058420832 | erot = 11.5520851648231 | epot = -71.1439633511133 | etot = -48.496672344207 +994000 ekin = 10.8115610752779 | erot = 11.8083197905567 | epot = -71.1165532078995 | etot = -48.4966723420649 +995000 ekin = 10.2380910205381 | erot = 12.0483836075147 | epot = -70.7831469637494 | etot = -48.4966723356967 +996000 ekin = 9.46083674880266 | erot = 12.2834739306309 | epot = -70.2409830062614 | etot = -48.4966723268278 +997000 ekin = 8.59669857335092 | erot = 12.5302960540965 | epot = -69.6236669451915 | etot = -48.496672317744 +998000 ekin = 7.76544231192214 | erot = 12.806128320963 | epot = -69.0682429431554 | etot = -48.4966723102702 +999000 ekin = 7.06575290471557 | erot = 13.1250004270275 | epot = -68.6874256372488 | etot = -48.4966723055057 +1000000 ekin = 6.56133017801672 | erot = 13.4950387121477 | epot = -68.5530411938935 | etot = -48.4966723037291 + 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 +Loop time of 11.4095 on 4 procs for 1000000 steps with 10 atoms + +Performance: 129.189 ns/day, 0.186 hours/ns, 87646.083 timesteps/s, 876.461 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.9984 | 4.6915 | 6.6489 | 59.9 | 41.12 +Bond | 0.15743 | 0.20489 | 0.24566 | 8.9 | 1.80 +Neigh | 0.003395 | 0.0034335 | 0.003477 | 0.1 | 0.03 +Comm | 2.5981 | 4.8289 | 6.5413 | 64.5 | 42.32 +Output | 0.054733 | 0.058039 | 0.065343 | 1.8 | 0.51 +Modify | 0.4272 | 0.49029 | 0.54447 | 6.4 | 4.30 +Other | | 1.132 | | | 9.93 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 16 max 2 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 new file mode 100644 index 0000000000..a368cef424 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/data.duplex1 @@ -0,0 +1,68 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +10 atoms +4 atom types +8 bonds +1 bond types +10 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -2.8740969069282687 -3.723118600434732 5.494693518792015 1 1 1.0016462505133576 0 0 0 +2 2 -2.7379071878387986 -6.079929519421481 10.066032484018534 1 1 1.0016462505133576 0 0 0 +3 3 -1.110437385073819 -7.791537941948432 13.848676172779387 1 1 1.0016462505133576 0 0 0 +4 4 1.4306089998272526 -8.354886654263622 17.79828313773629 1 1 1.0016462505133576 0 0 0 +5 1 3.9498326729322186 -6.646891787969407 20.657842369456382 1 1 1.0016462505133576 0 0 0 +6 4 -3.801540967989063 0.7719150486872158 21.01300417274477 2 1 1.0016462505133576 0 0 0 +7 1 -0.287657468030243 1.787063409177335 17.702181979507532 2 1 1.0016462505133576 0 0 0 +8 2 2.8086617684512323 1.5040732709582532 14.656350509768911 2 1 1.0016462505133576 0 0 0 +9 3 5.165059071666839 0.3988634556159852 10.50699529001116 2 1 1.0016462505133576 0 0 0 +10 4 6.817789789050184 -3.1038996716078557 8.419212766646357 2 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.0015993537866009029 -0.000680681865016988 -0.00014678467473993874 1.3034875452014287 -0.6725260292370423 1.5263182328899618 +2 0.0008422431968202534 -0.0002471920411024751 0.0007894382186365997 -0.32615096872390803 -0.0034351199136194157 -0.9136220137417161 +3 -0.0011446153381118452 0.00041850425643063176 -0.00045926941555484915 1.7184317758530245 2.6050996986101502 -0.47065934236730145 +4 -0.0011077496385743138 0.0002472924939324634 -0.00034633314311123244 -0.5778245520276679 1.752085001878762 -0.24048635097513535 +5 0.0004072478403200556 -0.0012804934445473403 0.0008610591638760516 0.23142339993018143 0.3972766524238825 1.363641236078021 +6 0.00017968178785700138 -0.00024308968845109275 0.00014280408309295725 0.1704955558294103 -1.3525913126172677 1.5501424653239764 +7 -4.108556803115003e-05 0.00023724044475488887 -0.00013843701960263193 0.7809156374181498 -2.1218743676572576 0.2975087875146955 +8 -0.00035835254321313353 0.0008579277312926632 0.0019500603503724006 -0.711656157643413 -2.0351916264105014 -0.7613827970610736 +9 -0.0008730894357027041 -0.00039026927657647716 0.0002796967510539106 -1.193834703375802 1.023301140813147 -1.8342354268493246 +10 0.0009421885758929626 -0.0005326396944231774 0.0006296458639527654 -0.24420734152643714 1.5633648178267814 0.6376075187926279 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9890278201757743 0.01779228232037064 -0.14337734159225404 0.030827642240801516 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.939687458852748 0.04174166924055095 -0.023337773785056866 0.338674565089608 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.8210113150655425 0.03012140921736572 0.017666019956944813 0.5698429897612057 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.6623662858285051 -0.028186343967346823 0.022942552517501488 0.7482981175276918 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.3601488726765216 0.0513614985821682 0.0724224158335286 0.9286602067807472 +6 9.999999997766462 9.999999997766462 9.999999997766462 0.11941234710084649 0.9244660117493703 -0.35317942248051865 -0.07979711784524246 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.17949125421205164 0.7412884899431119 -0.6379094464220707 0.1065166771202199 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.10483691088405202 0.5508895999584645 -0.8250090480220789 0.06992811634525403 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.07777239911646 -0.3724087549185288 0.9103052384821374 -0.1631181963720798 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.16279109707978262 0.027148630125149613 0.9849325709665359 -0.0516705065113425 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 new file mode 100644 index 0000000000..7acde1b080 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 @@ -0,0 +1,74 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * oxdna2.real +special_bonds fene + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv oxdna2.real +pair_coeff * * oxdna2/stk seqav 300.0 8.06199211612242 0.005309213 oxdna2.real +pair_coeff * * oxdna2/hbond seqav oxdna2.real +pair_coeff 1 4 oxdna2/hbond seqav oxdna2.real +pair_coeff 2 3 oxdna2/hbond seqav oxdna2.real +pair_coeff * * oxdna2/xstk oxdna2.real +pair_coeff * * oxdna2/coaxstk oxdna2.real +pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2.real + + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 new file mode 100644 index 0000000000..9408282187 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.1 @@ -0,0 +1,1118 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxdna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.64003240988628 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.9029330618618 | etot = -50.5142754103307 +Per MPI rank memory allocation (min/avg/max) = 7.467 | 7.467 | 7.467 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.289462 6.3865285 -67.29606 -0.044626926 39304000 +1000 ekin = 6.41540831684953 | erot = 17.3249788985168 | epot = -74.2546626270295 | etot = -50.5142754116631 +2000 ekin = 6.27991122577832 | erot = 17.8454504610745 | epot = -74.6396371002362 | etot = -50.5142754133834 +3000 ekin = 6.20398291945338 | erot = 18.314076603922 | epot = -75.0323349385582 | etot = -50.5142754151829 +4000 ekin = 6.1863619976757 | erot = 18.7040547099771 | epot = -75.4046921244017 | etot = -50.5142754167489 +5000 ekin = 6.2221573215847 | erot = 18.9942188143058 | epot = -75.7306515537703 | etot = -50.5142754178798 +6000 ekin = 6.30420734178878 | erot = 19.1708709879921 | epot = -75.9893537482964 | etot = -50.5142754185155 +7000 ekin = 6.42413491039012 | erot = 19.2280244216481 | epot = -76.1664347507277 | etot = -50.5142754186894 +8000 ekin = 6.57305019042843 | erot = 19.1666743693588 | epot = -76.2539999782607 | etot = -50.5142754184734 +9000 ekin = 6.74208660925334 | erot = 18.9937209190127 | epot = -76.2500829461571 | etot = -50.514275417891 +10000 ekin = 6.92290866428275 | erot = 18.721233888504 | epot = -76.1584179697748 | etot = -50.514275416988 +11000 ekin = 7.10814925172427 | erot = 18.3654806858384 | epot = -75.9879053534121 | etot = -50.5142754158494 +12000 ekin = 7.29164020767442 | erot = 17.9454168333363 | epot = -75.7513324556478 | etot = -50.514275414637 +13000 ekin = 7.46835372796839 | erot = 17.4806722087774 | epot = -75.4633013502363 | etot = -50.5142754134906 +14000 ekin = 7.63410684865959 | erot = 16.9894852695683 | epot = -75.1378675308068 | etot = -50.514275412579 +15000 ekin = 7.78518315372064 | erot = 16.4873283506092 | epot = -74.786786916147 | etot = -50.5142754118172 +16000 ekin = 7.91804895618152 | erot = 15.9866370289751 | epot = -74.4189613960958 | etot = -50.5142754109392 +17000 ekin = 8.02929115914049 | erot = 15.4954883395917 | epot = -74.039054909871 | etot = -50.5142754111388 +18000 ekin = 8.11580274929381 | erot = 15.0161795148028 | epot = -73.6462576756318 | etot = -50.5142754115352 +19000 ekin = 8.17521064582063 | erot = 14.545500722027 | epot = -73.2349867798162 | etot = -50.5142754119685 +20000 ekin = 8.2064655331787 | erot = 14.0791106720699 | epot = -72.7998516175188 | etot = -50.5142754122702 +21000 ekin = 8.21050499747768 | erot = 13.6133776866134 | epot = -72.3381580963795 | etot = -50.5142754122884 +22000 ekin = 8.19089628973037 | erot = 13.1469621627645 | epot = -71.8521338644035 | etot = -50.5142754119086 +23000 ekin = 8.154366254026 | erot = 12.6819076192474 | epot = -71.3505492843428 | etot = -50.5142754110693 +24000 ekin = 8.11112226003199 | erot = 12.2241028664328 | epot = -70.8495005362371 | etot = -50.5142754097723 +25000 ekin = 8.07483898562208 | erot = 11.783077489027 | epot = -70.3721918827438 | etot = -50.5142754080948 +26000 ekin = 8.06214574493345 | erot = 11.3711691532402 | epot = -69.9475903043468 | etot = -50.5142754061732 +27000 ekin = 8.09157304392363 | erot = 11.0021655564046 | epot = -69.6080140045702 | etot = -50.5142754042419 +28000 ekin = 8.18160915522528 | erot = 10.6895124998217 | epot = -69.3853970576593 | etot = -50.5142754026123 +29000 ekin = 8.34799192749685 | erot = 10.4442109367339 | epot = -69.3064782658694 | etot = -50.5142754016386 +30000 ekin = 8.6005090155205 | erot = 10.2725968652589 | epot = -69.387381282446 | etot = -50.5142754016666 +31000 ekin = 8.93993736466304 | erot = 10.1743202831904 | epot = -69.628533050782 | etot = -50.5142754029286 +32000 ekin = 9.35601638498844 | erot = 10.140997954843 | epot = -70.0112897452844 | etot = -50.514275405453 +33000 ekin = 9.82730889560453 | erot = 10.157308804684 | epot = -70.4988931092325 | etot = -50.5142754089439 +34000 ekin = 10.3233617248882 | erot = 10.2017701889081 | epot = -71.0394073268383 | etot = -50.5142754130419 +35000 ekin = 10.8090561190438 | erot = 10.247264926477 | epot = -71.5705964624689 | etot = -50.5142754169481 +36000 ekin = 11.249914122839 | erot = 10.2681203532653 | epot = -72.0323098961298 | etot = -50.5142754200254 +37000 ekin = 11.6169651147169 | erot = 10.2446303624725 | epot = -72.3758708990397 | etot = -50.5142754218503 +38000 ekin = 11.8900149081475 | erot = 10.1661461993862 | epot = -72.570436529843 | etot = -50.5142754223094 +39000 ekin = 12.0587831385577 | erot = 10.0319213337583 | epot = -72.6049798938919 | etot = -50.5142754215758 +40000 ekin = 12.122142396546 | erot = 9.84972970547098 | epot = -72.486147522015 | etot = -50.514275419998 +41000 ekin = 12.0861841074656 | erot = 9.63306258024731 | epot = -72.2335221056766 | etot = -50.5142754179636 +42000 ekin = 11.9619003024208 | erot = 9.39799829870687 | epot = -71.87417401693 | etot = -50.5142754158023 +43000 ekin = 11.763028556965 | erot = 9.16060997815283 | epot = -71.437913948862 | etot = -50.5142754137441 +44000 ekin = 11.5042972043492 | erot = 8.9352528014311 | epot = -70.9538254179092 | etot = -50.5142754121289 +45000 ekin = 11.2001042846034 | erot = 8.73270158680084 | epot = -70.4470812820298 | etot = -50.5142754106255 +46000 ekin = 10.8635866168487 | erot = 8.56191440586786 | epot = -69.9397764321241 | etot = -50.5142754094075 +47000 ekin = 10.5060426541438 | erot = 8.43032536515553 | epot = -69.4506434277691 | etot = -50.5142754084698 +48000 ekin = 10.1367333285103 | erot = 8.3437951227817 | epot = -68.9948038590509 | etot = -50.514275407759 +49000 ekin = 9.76306209921957 | erot = 8.30714647396251 | epot = -68.5844839803859 | etot = -50.5142754072038 +50000 ekin = 9.39110096123118 | erot = 8.32465746225203 | epot = -68.2300338302009 | etot = -50.5142754067177 +51000 ekin = 9.02637094808728 | erot = 8.40044977381002 | epot = -67.9410961281177 | etot = -50.5142754062204 +52000 ekin = 8.6747296083158 | erot = 8.53870234353609 | epot = -67.7277073575007 | etot = -50.5142754056488 +53000 ekin = 8.34318047181607 | erot = 8.74362113488868 | epot = -67.6010770116707 | etot = -50.5142754049659 +54000 ekin = 8.04040850085707 | erot = 9.01907630543251 | epot = -67.573760210546 | etot = -50.5142754042564 +55000 ekin = 7.77685567444779 | erot = 9.36744157045986 | epot = -67.6585726485232 | etot = -50.5142754036156 +56000 ekin = 7.56421834771052 | erot = 9.78833936441828 | epot = -67.8668331153473 | etot = -50.5142754032185 +57000 ekin = 7.41438670675999 | erot = 10.2770459211366 | epot = -68.2057080311509 | etot = -50.5142754032544 +58000 ekin = 7.33802624874224 | erot = 10.8230821587553 | epot = -68.6753838113651 | etot = -50.5142754038675 +59000 ekin = 7.34316098271584 | erot = 11.4095663142002 | epot = -69.2670027020093 | etot = -50.5142754050933 +60000 ekin = 7.43413000753824 | erot = 12.0137183042261 | epot = -69.9621237186161 | etot = -50.5142754068517 +61000 ekin = 7.61111888193116 | erot = 12.6084567926324 | epot = -70.7338510836113 | etot = -50.5142754090478 +62000 ekin = 7.870212751877 | erot = 13.1643184159412 | epot = -71.548806579169 | etot = -50.5142754113508 +63000 ekin = 8.20369524488213 | erot = 13.6538505067939 | epot = -72.3718211650923 | etot = -50.5142754134162 +64000 ekin = 8.60031282923883 | erot = 14.0539021280606 | epot = -73.1684903728585 | etot = -50.5142754155591 +65000 ekin = 9.04632694082969 | erot = 14.3452399471043 | epot = -73.9058423052425 | etot = -50.5142754173085 +66000 ekin = 9.52633841545716 | erot = 14.5163977172634 | epot = -74.5570115512596 | etot = -50.5142754185391 +67000 ekin = 10.023966290935 | erot = 14.5650853618126 | epot = -75.1033270719431 | etot = -50.5142754191956 +68000 ekin = 10.5223769651099 | erot = 14.4984989976631 | epot = -75.5351513820878 | etot = -50.5142754193148 +69000 ekin = 11.0045882552174 | erot = 14.3324567229674 | epot = -75.8513203972072 | etot = -50.5142754190223 +70000 ekin = 11.4535533147711 | erot = 14.0893789066284 | epot = -76.057207639911 | etot = -50.5142754185115 +71000 ekin = 11.8521538801903 | erot = 13.79542130906 | epot = -76.1618506069767 | etot = -50.5142754177265 +72000 ekin = 12.1833321321141 | erot = 13.477970603226 | epot = -76.1755781528749 | etot = -50.5142754175347 +73000 ekin = 12.4276815038091 | erot = 13.1602120049099 | epot = -76.1021689263872 | etot = -50.5142754176682 +74000 ekin = 12.5675503165872 | erot = 12.8593249179889 | epot = -75.9411506526185 | etot = -50.5142754180425 +75000 ekin = 12.5880722472041 | erot = 12.5864734132401 | epot = -75.6888210788976 | etot = -50.5142754184534 +76000 ekin = 12.4791879307482 | erot = 12.3474886698871 | epot = -75.3409520192492 | etot = -50.5142754186139 +77000 ekin = 12.2380594263611 | erot = 12.1445664156593 | epot = -74.8969012602668 | etot = -50.5142754182465 +78000 ekin = 11.8710909455366 | erot = 11.9782430722448 | epot = -74.3636094349577 | etot = -50.5142754171763 +79000 ekin = 11.3949317822823 | erot = 11.848879253422 | epot = -73.7580864511041 | etot = -50.5142754153999 +80000 ekin = 10.8360121848366 | erot = 11.7571641077354 | epot = -73.1074517056631 | etot = -50.5142754130911 +81000 ekin = 10.2285029505784 | erot = 11.7036410573988 | epot = -72.4464194185281 | etot = -50.5142754105509 +82000 ekin = 9.61095186500036 | erot = 11.6876732074591 | epot = -71.812900480592 | etot = -50.5142754081325 +83000 ekin = 9.02210953811139 | erot = 11.7064078446989 | epot = -71.2427927889811 | etot = -50.5142754061708 +84000 ekin = 8.49658156956786 | erot = 11.7541576431629 | epot = -70.7650146176588 | etot = -50.514275404928 +85000 ekin = 8.06096889575731 | erot = 11.8223883028496 | epot = -70.3976326031555 | etot = -50.5142754045486 +86000 ekin = 7.73111762512489 | erot = 11.9003213122164 | epot = -70.145714342385 | etot = -50.5142754050437 +87000 ekin = 7.51095945896616 | erot = 11.9760199352984 | epot = -70.0012548008789 | etot = -50.5142754066143 +88000 ekin = 7.39125161739367 | erot = 12.0367692288908 | epot = -69.9422962547361 | etot = -50.5142754084516 +89000 ekin = 7.35291960067763 | erot = 12.0715131146599 | epot = -69.9387081257095 | etot = -50.5142754103719 +90000 ekin = 7.37292152740792 | erot = 12.0742094418178 | epot = -69.9614063812379 | etot = -50.5142754120122 +91000 ekin = 7.42677225769639 | erot = 12.0445134023064 | epot = -69.9855610731053 | etot = -50.5142754131025 +92000 ekin = 7.49195579980711 | erot = 11.9883651963225 | epot = -69.9945964096581 | etot = -50.5142754135285 +93000 ekin = 7.55030810819686 | erot = 11.9173535388133 | epot = -69.9819370603461 | etot = -50.5142754133359 +94000 ekin = 7.58924049100661 | erot = 11.8468330690203 | epot = -69.9503489726995 | etot = -50.5142754126726 +95000 ekin = 7.6020025204481 | erot = 11.7936183338065 | epot = -69.9098962660033 | etot = -50.5142754117487 +96000 ekin = 7.58730388646345 | erot = 11.7732310350296 | epot = -69.8748103322612 | etot = -50.5142754107681 +97000 ekin = 7.54854000456008 | erot = 11.7975124404598 | epot = -69.8603278549292 | etot = -50.5142754099092 +98000 ekin = 7.49272694028245 | erot = 11.8729196687565 | epot = -69.8799220183582 | etot = -50.5142754093192 +99000 ekin = 7.4291494757019 | erot = 11.9995813313698 | epot = -69.9430062161875 | etot = -50.5142754091158 +100000 ekin = 7.36773967938524 | erot = 12.1710710801622 | epot = -70.0530861689363 | etot = -50.5142754093889 +101000 ekin = 7.31732397084039 | erot = 12.3748173436258 | epot = -70.2064167246486 | etot = -50.5142754101824 +102000 ekin = 7.28403638324999 | erot = 12.5931097957223 | epot = -70.3914215904351 | etot = -50.5142754114629 +103000 ekin = 7.27028672218544 | erot = 12.8047065613041 | epot = -70.5892686965879 | etot = -50.5142754130984 +104000 ekin = 7.27461582345194 | erot = 12.9870305824843 | epot = -70.7759218207906 | etot = -50.5142754148544 +105000 ekin = 7.29256428498991 | erot = 13.1188507799813 | epot = -70.9256904813943 | etot = -50.5142754164232 +106000 ekin = 7.31837884124417 | erot = 13.1831707086961 | epot = -71.0158249674225 | etot = -50.5142754174823 +107000 ekin = 7.34712371511234 | erot = 13.1698989274595 | epot = -71.031298060336 | etot = -50.5142754177642 +108000 ekin = 7.37665826766637 | erot = 13.0778272245795 | epot = -70.9687609093631 | etot = -50.5142754171173 +109000 ekin = 7.4090189086913 | erot = 12.9155349189484 | epot = -70.8388292431721 | etot = -50.5142754155324 +110000 ekin = 7.45094132862665 | erot = 12.7010355373242 | epot = -70.6662522790923 | etot = -50.5142754131415 +111000 ekin = 7.51347081219244 | erot = 12.46020149619 | epot = -70.4879477185786 | etot = -50.5142754101962 +112000 ekin = 7.61074849763088 | erot = 12.2241598717144 | epot = -70.3491837763853 | etot = -50.5142754070401 +113000 ekin = 7.75811427376647 | erot = 12.0259242572139 | epot = -70.2983139350605 | etot = -50.5142754040801 +114000 ekin = 7.96968357180601 | erot = 11.8965473949302 | epot = -70.3805063684906 | etot = -50.5142754017543 +115000 ekin = 8.25649742679397 | erot = 11.8610413387427 | epot = -70.6318141648406 | etot = -50.514275399304 +116000 ekin = 8.62901108799767 | erot = 11.9338020389737 | epot = -71.0770885267353 | etot = -50.5142753997639 +117000 ekin = 9.07979306129225 | erot = 12.11683106496 | epot = -71.7108995279875 | etot = -50.5142754017353 +118000 ekin = 9.58966909201972 | erot = 12.3984864178258 | epot = -72.5024309149985 | etot = -50.5142754051531 +119000 ekin = 10.1306989356929 | erot = 12.7538188996439 | epot = -73.3987932450652 | etot = -50.5142754097284 +120000 ekin = 10.6681502559762 | erot = 13.1469968867685 | epot = -74.3294225577253 | etot = -50.5142754149806 +121000 ekin = 11.1636445520073 | erot = 13.5354730446192 | epot = -75.2133930169272 | etot = -50.5142754203007 +122000 ekin = 11.57897975496 | erot = 13.8753321908141 | epot = -75.9685873708298 | etot = -50.5142754250557 +123000 ekin = 11.8800282928193 | erot = 14.1269962436853 | epot = -76.5212999651875 | etot = -50.514275428683 +124000 ekin = 12.0401500514962 | erot = 14.2603474738997 | epot = -76.8147729561754 | etot = -50.5142754307795 +125000 ekin = 12.0426917567921 | erot = 14.2584040043223 | epot = -76.815371192273 | etot = -50.5142754311586 +126000 ekin = 11.8823151169337 | erot = 14.1189492121683 | epot = -76.515539758965 | etot = -50.5142754298629 +127000 ekin = 11.5650853952491 | erot = 13.8539357927793 | epot = -75.9332966151679 | etot = -50.5142754271395 +128000 ekin = 11.1074426377048 | erot = 13.4869506143901 | epot = -75.1086686754654 | etot = -50.5142754233705 +129000 ekin = 10.5343384717472 | erot = 13.0494015453623 | epot = -74.0980154361035 | etot = -50.514275418994 +130000 ekin = 9.87690872398879 | erot = 12.576259576003 | epot = -72.9674437144207 | etot = -50.514275414429 +131000 ekin = 9.17004712474199 | erot = 12.1021279223485 | epot = -71.786450457109 | etot = -50.5142754100185 +132000 ekin = 8.45013853634169 | erot = 11.6581576779292 | epot = -70.6225716202876 | etot = -50.5142754060167 +133000 ekin = 7.75306702335596 | erot = 11.2700074959997 | epot = -69.5373499219504 | etot = -50.5142754025948 +134000 ekin = 7.11230829826017 | erot = 10.9564870021547 | epot = -68.5830707008175 | etot = -50.5142754004026 +135000 ekin = 6.55612439193967 | erot = 10.7277682649122 | epot = -67.7981680553166 | etot = -50.5142753984647 +136000 ekin = 6.10819187150001 | erot = 10.5892176988517 | epot = -67.2116849676778 | etot = -50.5142753973261 +137000 ekin = 5.78608197421734 | erot = 10.540520502847 | epot = -66.8408778740815 | etot = -50.5142753970172 +138000 ekin = 5.60007006615131 | erot = 10.5757913350062 | epot = -66.6901367986762 | etot = -50.5142753975188 +139000 ekin = 5.55268795111527 | erot = 10.6843332994592 | epot = -66.7512966493219 | etot = -50.5142753987475 +140000 ekin = 5.63899580381771 | erot = 10.8516980543445 | epot = -67.0049692587037 | etot = -50.5142754005415 +141000 ekin = 5.84764919447451 | erot = 11.0611136462019 | epot = -67.4230382433434 | etot = -50.514275402667 +142000 ekin = 6.16264005598639 | erot = 11.2952393652934 | epot = -67.972154826137 | etot = -50.5142754048573 +143000 ekin = 6.5653968006486 | erot = 11.5380449116321 | epot = -68.617717119148 | etot = -50.5142754068674 +144000 ekin = 7.03681705533494 | erot = 11.7764583665014 | epot = -69.3275508303656 | etot = -50.5142754085292 +145000 ekin = 7.55883117515757 | erot = 12.0018872087109 | epot = -70.0749937935651 | etot = -50.5142754096967 +146000 ekin = 8.11525467293274 | erot = 12.2097777634812 | epot = -70.8393078470392 | etot = -50.5142754106253 +147000 ekin = 8.69187535303672 | erot = 12.39798317829 | epot = -71.60413394269 | etot = -50.5142754113633 +148000 ekin = 9.27596343937889 | erot = 12.5659623821103 | epot = -72.3562012335808 | etot = -50.5142754120916 +149000 ekin = 9.85549786713737 | erot = 12.7129927814354 | epot = -73.0827660615428 | etot = -50.51427541297 +150000 ekin = 10.4183967686482 | erot = 12.836669784577 | epot = -73.7693419673228 | etot = -50.5142754140976 +151000 ekin = 10.9519669544066 | erot = 12.9320291475734 | epot = -74.3982715174713 | etot = -50.5142754154914 +152000 ekin = 11.442682517049 | erot = 12.9914579844176 | epot = -74.9484159185612 | etot = -50.5142754170946 +153000 ekin = 11.876317648688 | erot = 13.0054164817462 | epot = -75.3960095492277 | etot = -50.5142754187935 +154000 ekin = 12.2384007603464 | erot = 12.9636415213689 | epot = -75.7163177021566 | etot = -50.5142754204413 +155000 ekin = 12.5149348410738 | erot = 12.8565997645015 | epot = -75.8858100274538 | etot = -50.5142754218785 +156000 ekin = 12.6933342582489 | erot = 12.6769330808822 | epot = -75.884542762078 | etot = -50.5142754229468 +157000 ekin = 12.7635394773931 | erot = 12.420726561961 | epot = -75.6985414628473 | etot = -50.5142754234931 +158000 ekin = 12.7192609300237 | erot = 12.0885427176422 | epot = -75.3220790710396 | etot = -50.5142754233736 +159000 ekin = 12.5592455089106 | erot = 11.6862409532775 | epot = -74.7597618846574 | etot = -50.5142754224692 +160000 ekin = 12.2883544579957 | erot = 11.2255943810308 | epot = -74.0282242597327 | etot = -50.5142754207062 +161000 ekin = 11.918138868909 | erot = 10.724624857561 | epot = -73.1570391445678 | etot = -50.5142754180978 +162000 ekin = 11.4665846354855 | erot = 10.2074983581299 | epot = -72.1883584083807 | etot = -50.5142754147653 +163000 ekin = 10.9568419276705 | erot = 9.70380592719131 | epot = -71.174923265813 | etot = -50.5142754109511 +164000 ekin = 10.4150382817266 | erot = 9.24702033764171 | epot = -70.1763340263567 | etot = -50.5142754069884 +165000 ekin = 9.86757905055595 | erot = 8.87218491764885 | epot = -69.2540393714494 | etot = -50.5142754032446 +166000 ekin = 9.33851143761076 | erot = 8.61303477785208 | epot = -68.4658216155234 | etot = -50.5142754000605 +167000 ekin = 8.84748730504149 | erot = 8.49893907243685 | epot = -67.860701775172 | etot = -50.5142753976936 +168000 ekin = 8.40864571542297 | erot = 8.55215074312129 | epot = -67.4750718548273 | etot = -50.514275396283 +169000 ekin = 8.03045700864833 | erot = 8.78581375895565 | epot = -67.3305461634521 | etot = -50.5142753958481 +170000 ekin = 7.71636101684879 | erot = 9.20299038162967 | epot = -67.4336267947965 | etot = -50.514275396318 +171000 ekin = 7.46715080109661 | erot = 9.79683187833261 | epot = -67.7782580760367 | etot = -50.5142753966075 +172000 ekin = 7.28585658179809 | erot = 10.55063278227 | epot = -68.3507647629919 | etot = -50.5142753989238 +173000 ekin = 7.16416011926193 | erot = 11.4382460333909 | epot = -69.1166815542996 | etot = -50.5142754016467 +174000 ekin = 7.09132968419341 | erot = 12.4279054681617 | epot = -70.0335105569871 | etot = -50.514275404632 +175000 ekin = 7.05634491974643 | erot = 13.4842000875635 | epot = -71.0548204150769 | etot = -50.514275407767 +176000 ekin = 7.0481562278597 | erot = 14.5697180479998 | epot = -72.1321496868112 | etot = -50.5142754109517 +177000 ekin = 7.05589089928317 | erot = 15.6465151520291 | epot = -73.2166814653897 | etot = -50.5142754140774 +178000 ekin = 7.06870996384056 | erot = 16.6778391096173 | epot = -74.2608244904867 | etot = -50.5142754170288 +179000 ekin = 7.07565875636382 | erot = 17.6303035880058 | epot = -75.2202377640007 | etot = -50.5142754196311 +180000 ekin = 7.0664071847183 | erot = 18.4755802360983 | epot = -76.0562628425558 | etot = -50.5142754217392 +181000 ekin = 7.03211004009772 | erot = 19.1916515774742 | epot = -76.7380370407757 | etot = -50.5142754232038 +182000 ekin = 6.96555336525017 | erot = 19.7646727182893 | epot = -77.244501509119 | etot = -50.5142754255795 +183000 ekin = 6.86135102663297 | erot = 20.1806311279203 | epot = -77.5562575806605 | etot = -50.5142754261072 +184000 ekin = 6.71513119692767 | erot = 20.4321176363582 | epot = -77.6615242591401 | etot = -50.5142754258542 +185000 ekin = 6.52573507255851 | erot = 20.5251927864042 | epot = -77.5652032838349 | etot = -50.5142754248723 +186000 ekin = 6.29640349453673 | erot = 20.4725850987712 | epot = -77.2832640165617 | etot = -50.5142754232538 +187000 ekin = 6.03524835634356 | erot = 20.2918463237092 | epot = -76.8413701011661 | etot = -50.5142754211133 +188000 ekin = 5.75534624813166 | erot = 20.003513474993 | epot = -76.2731351417078 | etot = -50.5142754185832 +189000 ekin = 5.47428677235272 | erot = 19.6288299760678 | epot = -75.6173921644527 | etot = -50.5142754160321 +190000 ekin = 5.21304528645313 | erot = 19.1884702895166 | epot = -74.9157909892296 | etot = -50.5142754132598 +191000 ekin = 4.99413978963151 | erot = 18.702982729212 | epot = -74.2113979294843 | etot = -50.5142754106408 +192000 ekin = 4.83931815322758 | erot = 18.1912747809759 | epot = -73.5448683425759 | etot = -50.5142754083724 +193000 ekin = 4.76714699157891 | erot = 17.6700691054191 | epot = -72.9514915036064 | etot = -50.5142754066084 +194000 ekin = 4.79094358958821 | erot = 17.1536396953286 | epot = -72.458858690352 | etot = -50.5142754054352 +195000 ekin = 4.91743571189862 | erot = 16.6538363084265 | epot = -72.0855474251817 | etot = -50.5142754048565 +196000 ekin = 5.14635650996878 | erot = 16.1803427452313 | epot = -71.8409746600075 | etot = -50.5142754048074 +197000 ekin = 5.47095769373928 | erot = 15.7410432599948 | epot = -71.7262763589174 | etot = -50.5142754051834 +198000 ekin = 5.87922858421923 | erot = 15.3423400565289 | epot = -71.7358440466121 | etot = -50.514275405864 +199000 ekin = 6.35549663143462 | erot = 14.9892917891109 | epot = -71.8590638272921 | etot = -50.5142754067466 +200000 ekin = 6.88207586328326 | erot = 14.6855189973288 | epot = -72.0818702683696 | etot = -50.5142754077575 +201000 ekin = 7.44070643689874 | erot = 14.4329169816363 | epot = -72.3878988273873 | etot = -50.5142754088523 +202000 ekin = 8.01364908712218 | erot = 14.2312922772059 | epot = -72.7592167743344 | etot = -50.5142754100063 +203000 ekin = 8.58441531263097 | erot = 14.0780678440262 | epot = -73.17675856786 | etot = -50.5142754112029 +204000 ekin = 9.13819316346958 | erot = 13.9681780326739 | epot = -73.6206466085646 | etot = -50.5142754124211 +205000 ekin = 9.66205791777009 | erot = 13.8942152360353 | epot = -74.0705485674259 | etot = -50.5142754136206 +206000 ekin = 10.1450467911539 | erot = 13.8468542669205 | epot = -74.5061764728695 | etot = -50.5142754147951 +207000 ekin = 10.578144322819 | erot = 13.8152589579907 | epot = -74.9076786967 | etot = -50.5142754158903 +208000 ekin = 10.9541942360309 | erot = 13.7878179109834 | epot = -75.2562875638894 | etot = -50.5142754168752 +209000 ekin = 11.267746303547 | erot = 13.7528525924427 | epot = -75.5348743137162 | etot = -50.5142754177265 +210000 ekin = 11.5148381182812 | erot = 13.6992490106689 | epot = -75.7283625473776 | etot = -50.5142754184275 +211000 ekin = 11.6927279463081 | erot = 13.6170543238074 | epot = -75.8240576890816 | etot = -50.514275418966 +212000 ekin = 11.7996107409516 | erot = 13.498093858938 | epot = -75.8119800191621 | etot = -50.5142754192725 +213000 ekin = 11.8343576841801 | erot = 13.3367031669193 | epot = -75.6853362705959 | etot = -50.5142754194966 +214000 ekin = 11.7963237462734 | erot = 13.1291697339434 | epot = -75.4397688997496 | etot = -50.5142754195328 +215000 ekin = 11.6852668694872 | erot = 12.8744302846878 | epot = -75.0739725735764 | etot = -50.5142754194014 +216000 ekin = 11.5014303659807 | erot = 12.5741401329479 | epot = -74.5898459180401 | etot = -50.5142754191115 +217000 ekin = 11.2458820823716 | erot = 12.2323072888257 | epot = -73.9924647898439 | etot = -50.5142754186465 +218000 ekin = 10.9212463786247 | erot = 11.8549524898053 | epot = -73.2904742863556 | etot = -50.5142754179256 +219000 ekin = 10.5329607071043 | erot = 11.4501226259863 | epot = -72.49735874987 | etot = -50.5142754167794 +220000 ekin = 10.0910611337993 | erot = 11.0285507859451 | epot = -71.6338873347152 | etot = -50.5142754149708 +221000 ekin = 9.61219796243707 | erot = 10.6049025440469 | epot = -70.7313759187676 | etot = -50.5142754122836 +222000 ekin = 9.12115937360899 | erot = 10.1989791085947 | epot = -69.8344138908813 | etot = -50.5142754086776 +223000 ekin = 8.65086680646765 | erot = 9.83578310548162 | epot = -69.0009253163756 | etot = -50.5142754044263 +224000 ekin = 8.23994052342008 | erot = 9.54342912562565 | epot = -68.2976450492017 | etot = -50.5142754001559 +225000 ekin = 7.92770828800231 | erot = 9.34870111081527 | epot = -67.790684795513 | etot = -50.5142753966955 +226000 ekin = 7.74769423456926 | erot = 9.27124602945026 | epot = -67.5332156588649 | etot = -50.5142753948454 +227000 ekin = 7.72151333456996 | erot = 9.31824720259745 | epot = -67.5540359321277 | etot = -50.5142753949603 +228000 ekin = 7.85509348312393 | erot = 9.48230636778553 | epot = -67.8516752474347 | etot = -50.5142753965252 +229000 ekin = 8.13704792668027 | erot = 9.74526659084784 | epot = -68.3965899178475 | etot = -50.5142754003194 +230000 ekin = 8.54211975827155 | erot = 10.0762112157464 | epot = -69.1326063789161 | etot = -50.5142754048981 +231000 ekin = 9.03730612207738 | erot = 10.4369573689889 | epot = -69.9885389005795 | etot = -50.5142754095132 +232000 ekin = 9.58655681927075 | erot = 10.7906593081316 | epot = -70.8914915409884 | etot = -50.514275413586 +233000 ekin = 10.1548693407441 | erot = 11.1065562702284 | epot = -71.7757010277629 | etot = -50.5142754167904 +234000 ekin = 10.7108776684931 | erot = 11.3626339427587 | epot = -72.5877870303017 | etot = -50.51427541905 +235000 ekin = 11.2279915296297 | erot = 11.5461467437169 | epot = -73.2884136938096 | etot = -50.514275420463 +236000 ekin = 11.6845296184674 | erot = 11.6525082369784 | epot = -73.8513132774554 | etot = -50.5142754220096 +237000 ekin = 12.0579257921081 | erot = 11.6840457725791 | epot = -74.2562469873985 | etot = -50.5142754227113 +238000 ekin = 12.3279512217302 | erot = 11.6453539329305 | epot = -74.4875805777159 | etot = -50.5142754230552 +239000 ekin = 12.4822356739968 | erot = 11.5417603171812 | epot = -74.5382714141961 | etot = -50.5142754230181 +240000 ekin = 12.5140319304711 | erot = 11.379840095166 | epot = -74.4081474481419 | etot = -50.5142754225049 +241000 ekin = 12.4234383523727 | erot = 11.1674085806407 | epot = -74.1051223544161 | etot = -50.5142754214027 +242000 ekin = 12.2186033883435 | erot = 10.9138071750489 | epot = -73.6466859829951 | etot = -50.5142754196027 +243000 ekin = 11.9165339535856 | erot = 10.6303079140426 | epot = -73.0611172847464 | etot = -50.5142754171182 +244000 ekin = 11.5429037221891 | erot = 10.3301144758701 | epot = -72.3872936120661 | etot = -50.5142754140069 +245000 ekin = 11.1308004491748 | erot = 10.0279651152891 | epot = -71.6730409749943 | etot = -50.5142754105304 +246000 ekin = 10.7178963481097 | erot = 9.73923384809242 | epot = -70.9714056032644 | etot = -50.5142754070622 +247000 ekin = 10.3421796192254 | erot = 9.47853790668963 | epot = -70.3349929299427 | etot = -50.5142754040277 +248000 ekin = 10.0370371760664 | erot = 9.25823648340019 | epot = -69.8095490613036 | etot = -50.5142754018371 +249000 ekin = 9.8280907904655 | erot = 9.08725211026133 | epot = -69.4296183010337 | etot = -50.5142754003068 +250000 ekin = 9.73018117904164 | erot = 8.96958696148835 | epot = -69.2140435411897 | etot = -50.5142754006597 +251000 ekin = 9.73984053867213 | erot = 8.90312708509179 | epot = -69.1572430257806 | etot = -50.5142754020167 +252000 ekin = 9.84186771029289 | erot = 8.88191102821452 | epot = -69.2380541425514 | etot = -50.514275404044 +253000 ekin = 10.0131035686005 | erot = 8.89763848171348 | epot = -69.4250174566707 | etot = -50.5142754063567 +254000 ekin = 10.2265753155491 | erot = 8.94123900968228 | epot = -69.6820897338549 | etot = -50.5142754086236 +255000 ekin = 10.45524859614 | erot = 9.00423312865248 | epot = -69.9737571353842 | etot = -50.5142754105918 +256000 ekin = 10.6747348456415 | erot = 9.07982990112818 | epot = -70.268840158984 | etot = -50.5142754122143 +257000 ekin = 10.8646942922457 | erot = 9.16274367319601 | epot = -70.541713378885 | etot = -50.5142754134433 +258000 ekin = 11.0093996909144 | erot = 9.24945580314721 | epot = -70.7731309083517 | etot = -50.51427541429 +259000 ekin = 11.0977947702397 | erot = 9.33830301516964 | epot = -70.9503732001625 | etot = -50.5142754147531 +260000 ekin = 11.1234502408058 | erot = 9.42959720861292 | epot = -71.0673228642374 | etot = -50.5142754148187 +261000 ekin = 11.084655311668 | erot = 9.52592259400693 | epot = -71.124853320123 | etot = -50.5142754144481 +262000 ekin = 10.9846383161362 | erot = 9.63253179681783 | epot = -71.1314455270271 | etot = -50.5142754140731 +263000 ekin = 10.8299323585372 | erot = 9.7533788602196 | epot = -71.0975866314648 | etot = -50.5142754127079 +264000 ekin = 10.6322589075993 | erot = 9.8966156177294 | epot = -71.0431499363677 | etot = -50.514275411039 +265000 ekin = 10.4088137866296 | erot = 10.0729935919374 | epot = -70.9960827876166 | etot = -50.5142754090497 +266000 ekin = 10.1805628465598 | erot = 10.2939584250803 | epot = -70.9887966787016 | etot = -50.5142754070615 +267000 ekin = 9.96994974150426 | erot = 10.568881698132 | epot = -71.0531068450869 | etot = -50.5142754054507 +268000 ekin = 9.79794557249715 | erot = 10.9022495131646 | epot = -71.2144704902422 | etot = -50.5142754045805 +269000 ekin = 9.68133719081143 | erot = 11.2909602515369 | epot = -71.4865728471577 | etot = -50.5142754048094 +270000 ekin = 9.62864440995344 | erot = 11.7231927403038 | epot = -71.866112556462 | etot = -50.5142754062048 +271000 ekin = 9.63922421060092 | erot = 12.1783004915324 | epot = -72.3318001107773 | etot = -50.5142754086439 +272000 ekin = 9.70377142417774 | erot = 12.6284925682459 | epot = -72.8465394041826 | etot = -50.514275411759 +273000 ekin = 9.80635112697928 | erot = 13.042480366541 | epot = -73.3631069085454 | etot = -50.5142754150251 +274000 ekin = 9.92762957286286 | erot = 13.390209777472 | epot = -73.8321147682227 | etot = -50.5142754178878 +275000 ekin = 10.0484619807291 | erot = 13.6476466829871 | epot = -74.2103840836088 | etot = -50.5142754198926 +276000 ekin = 10.1529836986356 | erot = 13.8005799704974 | epot = -74.4678390899037 | etot = -50.5142754207707 +277000 ekin = 10.2306208739496 | erot = 13.8468297581948 | epot = -74.5917260525737 | etot = -50.5142754204294 +278000 ekin = 10.2768285154718 | erot = 13.7964170571848 | epot = -74.5875209917331 | etot = -50.5142754190766 +279000 ekin = 10.292688733801 | erot = 13.6696245090782 | epot = -74.4765886598123 | etot = -50.5142754169331 +280000 ekin = 10.2837511614466 | erot = 13.4944463812719 | epot = -74.2924729570573 | etot = -50.5142754143388 +281000 ekin = 10.2584490696369 | erot = 13.3029884943441 | epot = -74.0757129756548 | etot = -50.5142754116738 +282000 ekin = 10.2256707145249 | erot = 13.1261764968031 | epot = -73.8661226217354 | etot = -50.5142754104074 +283000 ekin = 10.1905670824301 | erot = 12.9864505984506 | epot = -73.6912930902137 | etot = -50.5142754093331 +284000 ekin = 10.1551014927861 | erot = 12.8990344596004 | epot = -73.5684113617362 | etot = -50.5142754093497 +285000 ekin = 10.1166174221483 | erot = 12.8680165955304 | epot = -73.4989094281415 | etot = -50.5142754104629 +286000 ekin = 10.0677495873413 | erot = 12.8863469806728 | epot = -73.4683719803678 | etot = -50.5142754123536 +287000 ekin = 9.99824250893388 | erot = 12.9388664872157 | epot = -73.4513844104809 | etot = -50.5142754143313 +288000 ekin = 9.89878072361537 | erot = 13.0083713387393 | epot = -73.4214274778763 | etot = -50.5142754155217 +289000 ekin = 9.76588531823529 | erot = 13.0828123958633 | epot = -73.3629731293734 | etot = -50.5142754152748 +290000 ekin = 9.60570842713735 | erot = 13.1602378251772 | epot = -73.2802216658703 | etot = -50.5142754135558 +291000 ekin = 9.43434667886824 | erot = 13.2486965863646 | epot = -73.1973186762419 | etot = -50.5142754110091 +292000 ekin = 9.27394835180399 | erot = 13.3611401460295 | epot = -73.149363906408 | etot = -50.5142754085745 +293000 ekin = 9.14636730713574 | erot = 13.5082961118596 | epot = -73.1689388261818 | etot = -50.5142754071864 +294000 ekin = 9.06768252918411 | erot = 13.6923254511146 | epot = -73.2742833874151 | etot = -50.5142754071164 +295000 ekin = 9.04532028964211 | erot = 13.9047980939001 | epot = -73.4643937919225 | etot = -50.5142754083803 +296000 ekin = 9.0768551421693 | erot = 14.1273095688262 | epot = -73.7184401215824 | etot = -50.5142754105869 +297000 ekin = 9.15243484563929 | erot = 14.3349675764939 | epot = -74.0016778353864 | etot = -50.5142754132531 +298000 ekin = 9.25735642260995 | erot = 14.500914426713 | epot = -74.2725462652362 | etot = -50.5142754159133 +299000 ekin = 9.37408501219885 | erot = 14.6008610261537 | epot = -74.489221456686 | etot = -50.5142754183334 +300000 ekin = 9.48403035595343 | erot = 14.6171008231079 | epot = -74.615406599053 | etot = -50.5142754199917 +301000 ekin = 9.56941047832991 | erot = 14.5422411099636 | epot = -74.6259270092322 | etot = -50.5142754209387 +302000 ekin = 9.61327914963389 | erot = 14.3787237130325 | epot = -74.5062782840224 | etot = -50.5142754213561 +303000 ekin = 9.60019007969739 | erot = 14.1333232517923 | epot = -74.2477887542843 | etot = -50.5142754227947 +304000 ekin = 9.51663443757167 | erot = 13.8077649609075 | epot = -73.838674821887 | etot = -50.5142754234078 +305000 ekin = 9.35052324456253 | erot = 13.4126572581698 | epot = -73.2774559258063 | etot = -50.5142754230739 +306000 ekin = 9.09238614806705 | erot = 12.9580617085539 | epot = -72.5647232811224 | etot = -50.5142754245015 +307000 ekin = 8.73005981827426 | erot = 12.4440345689956 | epot = -71.6883698129583 | etot = -50.5142754256884 +308000 ekin = 8.2566413338506 | erot = 11.8703174730668 | epot = -70.6412342327939 | etot = -50.5142754258766 +309000 ekin = 7.68019887869211 | erot = 11.2440321634468 | epot = -69.4385064478104 | etot = -50.5142754056715 +310000 ekin = 6.10737245369119 | erot = 10.0022284148685 | epot = -66.623875833735 | etot = -50.5142749651753 +311000 ekin = 6.5051663128486 | erot = 8.43886202714501 | epot = -65.4583031837961 | etot = -50.5142748438025 +312000 ekin = 8.70116484242897 | erot = 7.89328716556537 | epot = -67.1087266850311 | etot = -50.5142746770368 +313000 ekin = 8.86124124005507 | erot = 7.60650277386477 | epot = -66.9820187090015 | etot = -50.5142746950817 +314000 ekin = 8.9837585532943 | erot = 7.42590866136506 | epot = -66.9239419073517 | etot = -50.5142746926924 +315000 ekin = 9.08224545795615 | erot = 7.35030056649057 | epot = -66.9468207149345 | etot = -50.5142746904878 +316000 ekin = 9.18875804711078 | erot = 7.37458538818198 | epot = -67.0776181243832 | etot = -50.5142746890904 +317000 ekin = 9.33052371805415 | erot = 7.48774538837777 | epot = -67.3325437958112 | etot = -50.5142746893793 +318000 ekin = 9.51917570867462 | erot = 7.66478668187673 | epot = -67.6982370815964 | etot = -50.514274691045 +319000 ekin = 9.75242332649075 | erot = 7.87397921140501 | epot = -68.1406772315358 | etot = -50.51427469364 +320000 ekin = 10.0191832997552 | erot = 8.08576089652675 | epot = -68.6192188931126 | etot = -50.5142746968307 +321000 ekin = 10.2991596304388 | erot = 8.27181002887634 | epot = -69.0852443594277 | etot = -50.5142747001126 +322000 ekin = 10.5668594668861 | erot = 8.408368577092 | epot = -69.489502746865 | etot = -50.5142747028869 +323000 ekin = 10.796786721459 | erot = 8.47975301095049 | epot = -69.7908144356649 | etot = -50.5142747032554 +324000 ekin = 10.9735635054971 | erot = 8.48122286685502 | epot = -69.9690610761869 | etot = -50.5142747038348 +325000 ekin = 11.0878819432255 | erot = 8.419517756764 | epot = -70.0216744028044 | etot = -50.5142747028149 +326000 ekin = 11.1347107227786 | erot = 8.31335610181585 | epot = -69.9623415249752 | etot = -50.5142747003808 +327000 ekin = 11.1183799650528 | erot = 8.19353318203581 | epot = -69.826187844116 | etot = -50.5142746970274 +328000 ekin = 11.0497327326459 | erot = 8.09852253417839 | epot = -69.6625299601774 | etot = -50.5142746933531 +329000 ekin = 10.9426003402474 | erot = 8.06872590414686 | epot = -69.5256009343292 | etot = -50.5142746899349 +330000 ekin = 10.810605763641 | erot = 8.14099901902899 | epot = -69.4658794698995 | etot = -50.5142746872296 +331000 ekin = 10.6649041616609 | erot = 8.34394296354449 | epot = -69.5231218107328 | etot = -50.5142746855274 +332000 ekin = 10.5130013374362 | erot = 8.69446319291525 | epot = -69.7217392153205 | etot = -50.514274684969 +333000 ekin = 10.3584993437548 | erot = 9.19578452270849 | epot = -70.0685585520209 | etot = -50.5142746855576 +334000 ekin = 10.2015206738985 | erot = 9.83691053813426 | epot = -70.5527058992161 | etot = -50.5142746871833 +335000 ekin = 10.0395335916263 | erot = 10.5934602800294 | epot = -71.147268561303 | etot = -50.5142746896473 +336000 ekin = 9.86837013788818 | erot = 11.4297871185481 | epot = -71.8124319491111 | etot = -50.5142746926749 +337000 ekin = 9.68329052893795 | erot = 12.3021498009575 | epot = -72.4997150262758 | etot = -50.5142746963803 +338000 ekin = 9.47975699830538 | erot = 13.1586156684124 | epot = -73.1526473662277 | etot = -50.51427469951 +339000 ekin = 9.25386163519372 | erot = 13.9501138811508 | epot = -73.7182502184446 | etot = -50.5142747021 +340000 ekin = 9.00411247048268 | erot = 14.6361003739348 | epot = -74.1544875483472 | etot = -50.5142747039298 +341000 ekin = 8.73210815870434 | erot = 15.1850150670287 | epot = -74.4313979306224 | etot = -50.5142747048893 +342000 ekin = 8.44257602319506 | erot = 15.5760933936523 | epot = -74.5329441218175 | etot = -50.5142747049702 +343000 ekin = 8.14306068342756 | erot = 15.7999489751153 | epot = -74.4572843627835 | etot = -50.5142747042406 +344000 ekin = 7.84335230650732 | erot = 15.8582017889364 | epot = -74.2158287982538 | etot = -50.5142747028101 +345000 ekin = 7.5547615812519 | erot = 15.7625218310119 | epot = -73.8315581130675 | etot = -50.5142747008037 +346000 ekin = 7.28933152868289 | erot = 15.533392267927 | epot = -73.3369984949627 | etot = -50.5142746983528 +347000 ekin = 7.05903031454608 | erot = 15.1987186623156 | epot = -72.7720236724633 | etot = -50.5142746956016 +348000 ekin = 6.87492348116728 | erot = 14.7922321909677 | epot = -72.1814303648504 | etot = -50.5142746927155 +349000 ekin = 6.74631360359056 | erot = 14.3515585684899 | epot = -71.6121468619725 | etot = -50.514274689892 +350000 ekin = 6.67986669458013 | erot = 13.915872783233 | epot = -71.1100141651616 | etot = -50.5142746873485 +351000 ekin = 6.67881215223173 | erot = 13.5231979607082 | epot = -70.716284798246 | etot = -50.514274685306 +352000 ekin = 6.7423300232361 | erot = 13.2075061614837 | epot = -70.4641108686885 | etot = -50.5142746839688 +353000 ekin = 6.86523168134182 | erot = 12.9958314200866 | epot = -70.3753377849371 | etot = -50.5142746835087 +354000 ekin = 7.03799439993387 | erot = 12.9056193290539 | epot = -70.4578884130311 | etot = -50.5142746840433 +355000 ekin = 7.24717151817794 | erot = 12.9425723794776 | epot = -70.7040185832753 | etot = -50.5142746856198 +356000 ekin = 7.47618779746083 | erot = 13.0993511153042 | epot = -71.0898136009401 | etot = -50.514274688175 +357000 ekin = 7.70655379467168 | erot = 13.3555627807384 | epot = -71.57639126692 | etot = -50.5142746915099 +358000 ekin = 7.91949851740391 | erot = 13.6794128875227 | epot = -72.1131861002092 | etot = -50.5142746952826 +359000 ekin = 8.09792001679416 | erot = 14.031112267177 | epot = -72.6433069830211 | etot = -50.51427469905 +360000 ekin = 8.22841418972718 | erot = 14.3676693799643 | epot = -73.1103582720313 | etot = -50.5142747023399 +361000 ekin = 8.30307067049243 | erot = 14.6487380645349 | epot = -73.466083439054 | etot = -50.5142747040266 +362000 ekin = 8.32057496602366 | erot = 14.8452541250526 | epot = -73.6801037963561 | etot = -50.5142747052799 +363000 ekin = 8.2859663742638 | erot = 14.9355049198 | epot = -73.7357459994538 | etot = -50.5142747053901 +364000 ekin = 8.21051030664383 | erot = 14.9080133757005 | epot = -73.6327983867829 | etot = -50.5142747044385 +365000 ekin = 8.11062074728132 | erot = 14.762328602042 | epot = -73.3872240519731 | etot = -50.5142747026498 +366000 ekin = 8.00603056267545 | erot = 14.5073568469437 | epot = -73.0276621099691 | etot = -50.5142747003499 +367000 ekin = 7.91744023303304 | erot = 14.1587217212047 | epot = -72.5904366521402 | etot = -50.5142746979025 +368000 ekin = 7.86392049103739 | erot = 13.7358279103936 | epot = -72.1140230970701 | etot = -50.5142746956391 +369000 ekin = 7.86042077698536 | erot = 13.2593035824046 | epot = -71.6339990531952 | etot = -50.5142746938053 +370000 ekin = 7.91575681907929 | erot = 12.7493098978033 | epot = -71.1793414094053 | etot = -50.5142746925228 +371000 ekin = 8.03141765157836 | erot = 12.2248825990312 | epot = -70.7705749423984 | etot = -50.5142746917889 +372000 ekin = 8.20143448680258 | erot = 11.7041154007118 | epot = -70.4198245790145 | etot = -50.5142746915002 +373000 ekin = 8.41338088913735 | erot = 11.2047322599996 | epot = -70.1323878406344 | etot = -50.5142746914974 +374000 ekin = 8.65035651213676 | erot = 10.7445296546632 | epot = -69.9091608584076 | etot = -50.5142746916076 +375000 ekin = 8.89361463866963 | erot = 10.3413213234497 | epot = -69.7492106538015 | etot = -50.5142746916822 +376000 ekin = 9.12537144360732 | erot = 10.0122766242425 | epot = -69.6519227594738 | etot = -50.5142746916241 +377000 ekin = 9.33127044536848 | erot = 9.77273697836932 | epot = -69.6182821151585 | etot = -50.5142746914207 +378000 ekin = 9.50196666765835 | erot = 9.6346566547718 | epot = -69.6508980135944 | etot = -50.5142746911643 +379000 ekin = 9.6334164787518 | erot = 9.60484799639418 | epot = -69.7525391669912 | etot = -50.5142746918452 +380000 ekin = 9.72259425988569 | erot = 9.68264926837071 | epot = -69.9195182203355 | etot = -50.5142746920791 +381000 ekin = 9.76882857108948 | erot = 9.85976932386059 | epot = -70.1428725876802 | etot = -50.5142746927302 +382000 ekin = 9.77534265379327 | erot = 10.121676495812 | epot = -70.4112938433523 | etot = -50.514274693747 +383000 ekin = 9.7455308288081 | erot = 10.4488490599567 | epot = -70.7086545836583 | etot = -50.5142746948936 +384000 ekin = 9.68350130857021 | erot = 10.8197410298628 | epot = -71.0175170342861 | etot = -50.5142746958531 +385000 ekin = 9.59541111931104 | erot = 11.2139279084523 | epot = -71.3236137241633 | etot = -50.5142746963999 +386000 ekin = 9.4905123889625 | erot = 11.6142495069926 | epot = -71.6190365924758 | etot = -50.5142746965207 +387000 ekin = 9.38093820530937 | erot = 12.0071365317809 | epot = -71.9023494335283 | etot = -50.5142746964381 +388000 ekin = 9.27994371661227 | erot = 12.3811396839216 | epot = -72.1753580970413 | etot = -50.5142746965074 +389000 ekin = 9.19914674277392 | erot = 12.7246960950178 | epot = -72.4381175345578 | etot = -50.5142746967661 +390000 ekin = 9.14582012535946 | erot = 13.0260688102897 | epot = -72.6861636335684 | etot = -50.5142746979193 +391000 ekin = 9.12133255591663 | erot = 13.2696465843357 | epot = -72.905253839726 | etot = -50.5142746994737 +392000 ekin = 9.12142280937007 | erot = 13.4389248950419 | epot = -73.0746224054154 | etot = -50.5142747010035 +393000 ekin = 9.13817196413012 | erot = 13.521222955008 | epot = -73.1736696211413 | etot = -50.5142747020031 +394000 ekin = 9.16298117432702 | erot = 13.5118244942667 | epot = -73.1890803706433 | etot = -50.5142747020496 +395000 ekin = 9.18964919962726 | erot = 13.4168358877511 | epot = -73.1207597883378 | etot = -50.5142747009594 +396000 ekin = 9.21646132594054 | erot = 13.2536172301688 | epot = -72.9843532549716 | etot = -50.5142746988622 +397000 ekin = 9.24655582003266 | erot = 13.048360781694 | epot = -72.809191297931 | etot = -50.5142746962043 +398000 ekin = 9.28632448603043 | erot = 12.8312285607695 | epot = -72.6318277404429 | etot = -50.514274693643 +399000 ekin = 9.34221312079044 | erot = 12.6300924932621 | epot = -72.4865803059366 | etot = -50.514274691884 +400000 ekin = 9.41686913721225 | erot = 12.4642777025557 | epot = -72.3954215312665 | etot = -50.5142746914986 +401000 ekin = 9.50589901456697 | erot = 12.339766793681 | epot = -72.359940500998 | etot = -50.51427469275 +402000 ekin = 9.59639944966704 | erot = 12.2470917660162 | epot = -72.3577659111742 | etot = -50.514274695491 +403000 ekin = 9.6679598339413 | erot = 12.1626989619724 | epot = -72.3449334950612 | etot = -50.5142746991475 +404000 ekin = 9.6960891301624 | erot = 12.0539804141974 | epot = -72.2643442471814 | etot = -50.5142747028216 +405000 ekin = 9.65743908961946 | erot = 11.8874299823523 | epot = -72.0591437774177 | etot = -50.5142747054459 +406000 ekin = 9.53561319895846 | erot = 11.6383102531971 | epot = -71.6881981582777 | etot = -50.5142747061221 +407000 ekin = 9.32577307304513 | erot = 11.299022005819 | epot = -71.1390697833186 | etot = -50.5142747044545 +408000 ekin = 9.03640922279408 | erot = 10.8830678024713 | epot = -70.4337517259893 | etot = -50.5142747007238 +409000 ekin = 8.68979508354392 | erot = 10.4228266788975 | epot = -69.6268964554528 | etot = -50.5142746930114 +410000 ekin = 7.95602703558056 | erot = 9.99427140585679 | epot = -68.4645730785575 | etot = -50.5142746371202 +411000 ekin = 6.74655524926026 | erot = 10.0270618219302 | epot = -67.2878915398223 | etot = -50.5142744686318 +412000 ekin = 6.77788460766266 | erot = 10.2313763539033 | epot = -67.5235357279859 | etot = -50.51427476642 +413000 ekin = 6.61781746175654 | erot = 9.98416802498682 | epot = -67.1162600910535 | etot = -50.5142746043101 +414000 ekin = 6.49546599326267 | erot = 9.85785035086806 | epot = -66.8675909468791 | etot = -50.5142746027483 +415000 ekin = 6.41727287248189 | erot = 9.86294960525599 | epot = -66.7944970800185 | etot = -50.5142746022807 +416000 ekin = 6.38652270867731 | erot = 10.0017061049828 | epot = -66.9025034163748 | etot = -50.5142746027147 +417000 ekin = 6.40203155332194 | erot = 10.2671783491659 | epot = -67.1834845063777 | etot = -50.5142746038899 +418000 ekin = 6.45904359291291 | erot = 10.6446827914134 | epot = -67.6180009900212 | etot = -50.5142746056949 +419000 ekin = 6.54999227103668 | erot = 11.1128009050092 | epot = -68.177067784059 | etot = -50.5142746080131 +420000 ekin = 6.66500093977822 | erot = 11.6444776666505 | epot = -68.8237532173566 | etot = -50.5142746109279 +421000 ekin = 6.79216043872236 | erot = 12.2064235895613 | epot = -69.5128586425699 | etot = -50.5142746142862 +422000 ekin = 6.91773851390791 | erot = 12.7612933296126 | epot = -70.1933064611733 | etot = -50.5142746176528 +423000 ekin = 7.02685612353035 | erot = 13.2705085058884 | epot = -70.811639250539 | etot = -50.5142746211202 +424000 ekin = 7.10547271092031 | erot = 13.6958822981223 | epot = -71.3156296329499 | etot = -50.5142746239073 +425000 ekin = 7.14257278346378 | erot = 14.00632169569 | epot = -71.6631691046639 | etot = -50.5142746255101 +426000 ekin = 7.13247824794695 | erot = 14.182567951423 | epot = -71.8293208250291 | etot = -50.5142746256592 +427000 ekin = 7.07609741319096 | erot = 14.2196705903081 | epot = -71.8100426279414 | etot = -50.5142746244424 +428000 ekin = 6.98044576832851 | erot = 14.1262798064217 | epot = -71.6210001969978 | etot = -50.5142746222476 +429000 ekin = 6.85670921306898 | erot = 13.9212692789198 | epot = -71.2922531115578 | etot = -50.514274619569 +430000 ekin = 6.7178161305865 | erot = 13.6292889155649 | epot = -70.8613796631804 | etot = -50.5142746170289 +431000 ekin = 6.58365833328562 | erot = 13.2819652495106 | epot = -70.3798981921713 | etot = -50.5142746093751 +432000 ekin = 6.48411075968897 | erot = 12.9190083014608 | epot = -69.9173936698687 | etot = -50.5142746087189 +433000 ekin = 6.41960617893399 | erot = 12.5531167173917 | epot = -69.4869975047748 | etot = -50.5142746084491 +434000 ekin = 6.38738760765608 | erot = 12.1915446818583 | epot = -69.0932068978254 | etot = -50.514274608311 +435000 ekin = 6.38446518067517 | erot = 11.8388548771081 | epot = -68.737594666638 | etot = -50.5142746088547 +436000 ekin = 6.40158771780273 | erot = 11.4934615671543 | epot = -68.4093238934739 | etot = -50.5142746085169 +437000 ekin = 6.43433296981838 | erot = 11.1572008355194 | epot = -68.105808413647 | etot = -50.5142746083092 +438000 ekin = 6.4825204181187 | erot = 10.8339757935709 | epot = -67.830770819852 | etot = -50.5142746081624 +439000 ekin = 6.545777051164 | erot = 10.5262474658465 | epot = -67.586299125274 | etot = -50.5142746082635 +440000 ekin = 6.62343968576481 | erot = 10.2344360683719 | epot = -67.372150362599 | etot = -50.5142746084622 +441000 ekin = 6.71455901736392 | erot = 9.95770655654166 | epot = -67.186540182668 | etot = -50.5142746087624 +442000 ekin = 6.81814800219619 | erot = 9.69459000556991 | epot = -67.0270126167191 | etot = -50.514274608953 +443000 ekin = 6.93320757980693 | erot = 9.44436660476046 | epot = -66.8918487936045 | etot = -50.5142746090371 +444000 ekin = 7.05887283238864 | erot = 9.20812456867572 | epot = -66.7812720099858 | etot = -50.5142746089214 +445000 ekin = 7.19471792125923 | erot = 8.98907069040902 | epot = -66.6980632207423 | etot = -50.514274609074 +446000 ekin = 7.33895516700839 | erot = 8.79147036186794 | epot = -66.6447001377069 | etot = -50.5142746088306 +447000 ekin = 7.49037827520819 | erot = 8.62086071349769 | epot = -66.6255135972071 | etot = -50.5142746085012 +448000 ekin = 7.64865155422971 | erot = 8.48362573467408 | epot = -66.6465518970615 | etot = -50.5142746081577 +449000 ekin = 7.81370578733081 | erot = 8.38592298858039 | epot = -66.7139033838013 | etot = -50.5142746078901 +450000 ekin = 7.98535597597777 | erot = 8.33253518713107 | epot = -66.8321657709217 | etot = -50.5142746078128 +451000 ekin = 8.16298003842074 | erot = 8.32609814440779 | epot = -67.0033527906226 | etot = -50.514274607794 +452000 ekin = 8.3466507570952 | erot = 8.36815837884311 | epot = -67.2290837442261 | etot = -50.5142746082878 +453000 ekin = 8.53368486477846 | erot = 8.45559889748828 | epot = -67.5035583714211 | etot = -50.5142746091544 +454000 ekin = 8.71876659841696 | erot = 8.58149267466793 | epot = -67.8145338834317 | etot = -50.5142746103468 +455000 ekin = 8.8945819788911 | erot = 8.73616891420663 | epot = -68.1450255048469 | etot = -50.5142746117492 +456000 ekin = 9.05263676519526 | erot = 8.9082562334363 | epot = -68.4751676118086 | etot = -50.514274613177 +457000 ekin = 9.1843646819714 | erot = 9.08589966847123 | epot = -68.7845389652288 | etot = -50.5142746147862 +458000 ekin = 9.27987084845008 | erot = 9.25693683995471 | epot = -69.0510823039163 | etot = -50.5142746155115 +459000 ekin = 9.33585675941296 | erot = 9.41397844083731 | epot = -69.2641098158777 | etot = -50.5142746156275 +460000 ekin = 9.35537570855532 | erot = 9.55424544255629 | epot = -69.4238957661776 | etot = -50.514274615066 +461000 ekin = 9.34708447365392 | erot = 9.67952250490561 | epot = -69.5408815924535 | etot = -50.5142746138939 +462000 ekin = 9.3243802842721 | erot = 9.79582203167512 | epot = -69.6344769282729 | etot = -50.5142746123257 +463000 ekin = 9.30338947377823 | erot = 9.91209761435392 | epot = -69.7297616988258 | etot = -50.5142746106937 +464000 ekin = 9.30012223231539 | erot = 10.0380089094863 | epot = -69.8524057511955 | etot = -50.5142746093938 +465000 ekin = 9.32729383498999 | erot = 10.1814090069829 | epot = -70.0229774507359 | etot = -50.514274608763 +466000 ekin = 9.39154918928888 | erot = 10.3458332464665 | epot = -70.2516570448612 | etot = -50.5142746091058 +467000 ekin = 9.49255088766474 | erot = 10.5268619331796 | epot = -70.533687431223 | etot = -50.5142746103787 +468000 ekin = 9.62305221134184 | erot = 10.7128982306239 | epot = -70.8502250543221 | etot = -50.5142746123563 +469000 ekin = 9.77069488361617 | erot = 10.8867837312521 | epot = -71.1717532295517 | etot = -50.5142746146834 +470000 ekin = 9.92089819251635 | erot = 11.0285784794466 | epot = -71.4637512887688 | etot = -50.5142746168058 +471000 ekin = 10.0595176397096 | erot = 11.1206306062868 | epot = -71.6944228643084 | etot = -50.514274618312 +472000 ekin = 10.1754768606445 | erot = 11.1514441165733 | epot = -71.8411955961169 | etot = -50.5142746188991 +473000 ekin = 10.2623030554399 | erot = 11.1187283838251 | epot = -71.8953060577099 | etot = -50.5142746184449 +474000 ekin = 10.3185312147407 | erot = 11.0305455880016 | epot = -71.863351419831 | etot = -50.5142746170887 +475000 ekin = 10.3471799199443 | erot = 10.9051616574109 | epot = -71.7666161922582 | etot = -50.514274614903 +476000 ekin = 10.3546402104888 | erot = 10.7694904205526 | epot = -71.6384052432813 | etot = -50.5142746122399 +477000 ekin = 10.3491629826105 | erot = 10.6559910559185 | epot = -71.5194286481725 | etot = -50.5142746096436 +478000 ekin = 10.337921781539 | erot = 10.5983211038012 | epot = -71.4505174924961 | etot = -50.5142746071558 +479000 ekin = 10.3280283747164 | erot = 10.627726215543 | epot = -71.4700291953174 | etot = -50.5142746050581 +480000 ekin = 10.3254996650161 | erot = 10.770220178018 | epot = -71.6099944467235 | etot = -50.5142746036895 +481000 ekin = 10.333689005961 | erot = 11.0433446243465 | epot = -71.8913082335923 | etot = -50.5142746032848 +482000 ekin = 10.3524366677706 | erot = 11.4540590314586 | epot = -72.3207703030936 | etot = -50.5142746038644 +483000 ekin = 10.3781084074551 | erot = 11.9979341330605 | epot = -72.8903171458628 | etot = -50.5142746053472 +484000 ekin = 10.4042611097702 | erot = 12.6596244417224 | epot = -73.5781601591086 | etot = -50.5142746076159 +485000 ekin = 10.422130263175 | erot = 13.4142029090766 | epot = -74.3506077826652 | etot = -50.5142746104136 +486000 ekin = 10.4218511022112 | erot = 14.2297763892117 | epot = -75.1659021048436 | etot = -50.5142746134207 +487000 ekin = 10.3939548024778 | erot = 15.0707615261254 | epot = -75.9789909449355 | etot = -50.5142746163324 +488000 ekin = 10.3307490466575 | erot = 15.9010699584849 | epot = -76.7460936240768 | etot = -50.5142746189344 +489000 ekin = 10.2272110328707 | erot = 16.6865229089778 | epot = -77.4280085629796 | etot = -50.5142746211311 +490000 ekin = 10.0812183872014 | erot = 17.3962474873302 | epot = -77.9917404974456 | etot = -50.514274622914 +491000 ekin = 9.89313188199908 | erot = 18.0033313049306 | epot = -78.4107378111931 | etot = -50.5142746242634 +492000 ekin = 9.6654854685475 | erot = 18.4853389017442 | epot = -78.6650989960942 | etot = -50.5142746258026 +493000 ekin = 9.40191070800085 | erot = 18.822957378625 | epot = -78.7391427127391 | etot = -50.5142746261132 +494000 ekin = 9.10904774190992 | erot = 19.0062114320334 | epot = -78.6295337996172 | etot = -50.5142746256739 +495000 ekin = 8.79635273331544 | erot = 19.0345219994561 | epot = -78.3451493571934 | etot = -50.5142746244219 +496000 ekin = 8.47610073021421 | erot = 18.916710534202 | epot = -77.9070858868466 | etot = -50.5142746224304 +497000 ekin = 8.16317181355253 | erot = 18.6700073960972 | epot = -77.3474538295807 | etot = -50.5142746199309 +498000 ekin = 7.87402966204092 | erot = 18.3175884261542 | epot = -76.7058927054729 | etot = -50.5142746172778 +499000 ekin = 7.62493759928334 | erot = 17.8851866271532 | epot = -76.0243988412929 | etot = -50.5142746148563 +500000 ekin = 7.42972946260284 | erot = 17.3977376248947 | epot = -75.3417417004674 | etot = -50.5142746129698 +501000 ekin = 7.29767286843092 | erot = 16.8770499285215 | epot = -74.6889974087191 | etot = -50.5142746117667 +502000 ekin = 7.23199528874835 | erot = 16.3411235838521 | epot = -74.0873934838041 | etot = -50.5142746112037 +503000 ekin = 7.2294568198931 | erot = 15.8051011256293 | epot = -73.5488325566161 | etot = -50.5142746110937 +504000 ekin = 7.28103351461533 | erot = 15.2831943565344 | epot = -73.0785024823396 | etot = -50.5142746111899 +505000 ekin = 7.3734766995099 | erot = 14.7905903684857 | epot = -72.6783416792747 | etot = -50.514274611279 +506000 ekin = 7.49135174829073 | erot = 14.3444485240747 | epot = -72.3500748836015 | etot = -50.514274611236 +507000 ekin = 7.61914293605917 | erot = 13.9635506159553 | epot = -72.0969681630553 | etot = -50.5142746110408 +508000 ekin = 7.74307878353069 | erot = 13.6666853268497 | epot = -71.9240387211432 | etot = -50.5142746107627 +509000 ekin = 7.85243073756074 | erot = 13.4701783615022 | epot = -71.8368837096031 | etot = -50.5142746105402 +510000 ekin = 7.94014182641364 | erot = 13.3851098946224 | epot = -71.8395263315817 | etot = -50.5142746105457 +511000 ekin = 8.00274035613055 | erot = 13.4146098330526 | epot = -71.9316248001711 | etot = -50.5142746109879 +512000 ekin = 8.0395947820545 | erot = 13.5514344935062 | epot = -72.1053038876341 | etot = -50.5142746120734 +513000 ekin = 8.05166756792368 | erot = 13.7761589059528 | epot = -72.3421010878503 | etot = -50.5142746139738 +514000 ekin = 8.04007438030379 | erot = 14.0563762260206 | epot = -72.6107252230582 | etot = -50.5142746167337 +515000 ekin = 8.00493220653697 | erot = 14.3476352397647 | epot = -72.866842066471 | etot = -50.5142746201693 +516000 ekin = 7.94508318888167 | erot = 14.5970448959229 | epot = -73.0564027085865 | etot = -50.5142746237819 +517000 ekin = 7.85912630284244 | erot = 14.7501438289481 | epot = -73.1235447585787 | etot = -50.5142746267882 +518000 ekin = 7.74765591027019 | erot = 14.7604748140602 | epot = -73.0224053526558 | etot = -50.5142746283254 +519000 ekin = 7.61585879290972 | erot = 14.5996265098557 | epot = -72.729759930547 | etot = -50.5142746277817 +520000 ekin = 7.47514959111049 | erot = 14.2643892942165 | epot = -72.2538135103992 | etot = -50.5142746250722 +521000 ekin = 7.3427858954286 | erot = 13.7782408541099 | epot = -71.6353013702292 | etot = -50.5142746206907 +522000 ekin = 7.23932626199338 | erot = 13.186596886737 | epot = -70.9401977642411 | etot = -50.5142746155107 +523000 ekin = 7.18476026651542 | erot = 12.5477212482269 | epot = -70.2467561252271 | etot = -50.5142746104847 +524000 ekin = 7.19456043548838 | erot = 11.9223659335438 | epot = -69.6312009754278 | etot = -50.5142746063956 +525000 ekin = 7.27670076772728 | erot = 11.364776816296 | epot = -69.1557521877544 | etot = -50.5142746037311 +526000 ekin = 7.43017656900148 | erot = 10.916445551457 | epot = -68.8608967231426 | etot = -50.5142746026841 +527000 ekin = 7.64507873199521 | erot = 10.6028306905323 | epot = -68.7621840257271 | etot = -50.5142746031996 +528000 ekin = 7.903968747246 | erot = 10.4326201984723 | epot = -68.8508635507675 | etot = -50.5142746050492 +529000 ekin = 8.18416633903625 | erot = 10.3989120257774 | epot = -69.0973529727054 | etot = -50.5142746078918 +530000 ekin = 8.46054142245487 | erot = 10.4817412712473 | epot = -69.4565573050309 | etot = -50.5142746113288 +531000 ekin = 8.70843705756317 | erot = 10.6515092337968 | epot = -69.8742209062976 | etot = -50.5142746149376 +532000 ekin = 8.90640402473529 | erot = 10.8729770964241 | epot = -70.2936557394646 | etot = -50.5142746183052 +533000 ekin = 9.03848560924205 | erot = 11.1095342988599 | epot = -70.6622945291611 | etot = -50.5142746210592 +534000 ekin = 9.09585660970345 | erot = 11.3274354311236 | epot = -70.9375666637225 | etot = -50.5142746228954 +535000 ekin = 9.07769161963111 | erot = 11.4996353903635 | epot = -71.091601633605 | etot = -50.5142746236104 +536000 ekin = 8.99119538622515 | erot = 11.6087805008686 | epot = -71.1142505102317 | etot = -50.5142746231379 +537000 ekin = 8.85079437598598 | erot = 11.6489142180449 | epot = -71.0139832155935 | etot = -50.5142746215626 +538000 ekin = 8.6765582659833 | erot = 11.6255793580357 | epot = -70.8164122431392 | etot = -50.5142746191202 +539000 ekin = 8.49200375591959 | erot = 11.5542615595909 | epot = -70.5605399316766 | etot = -50.514274616166 +540000 ekin = 8.32364695431123 | erot = 11.4574951670801 | epot = -70.2954167347574 | etot = -50.514274613366 +541000 ekin = 8.19487884818575 | erot = 11.359608827198 | epot = -70.0687622862709 | etot = -50.5142746108871 +542000 ekin = 8.12161273118671 | erot = 11.2840420583372 | epot = -69.9199293984392 | etot = -50.5142746089153 +543000 ekin = 8.11471609564917 | erot = 11.251419263744 | epot = -69.8804099670391 | etot = -50.514274607646 +544000 ekin = 8.17908931153307 | erot = 11.2773707849212 | epot = -69.97073470362 | etot = -50.5142746071658 +545000 ekin = 8.3134477050842 | erot = 11.3713535568191 | epot = -70.19907586937 | etot = -50.5142746074667 +546000 ekin = 8.51069467197093 | erot = 11.5363143613317 | epot = -70.561283641793 | etot = -50.5142746084904 +547000 ekin = 8.75865223741738 | erot = 11.7688547419081 | epot = -71.0417815894908 | etot = -50.5142746101653 +548000 ekin = 9.04082699803126 | erot = 12.0581718441651 | epot = -71.6132734556856 | etot = -50.5142746134893 +549000 ekin = 9.33624649606488 | erot = 12.3823696051936 | epot = -72.2328907177767 | etot = -50.5142746165182 +550000 ekin = 9.62129146822335 | erot = 12.7185500786483 | epot = -72.8541161665286 | etot = -50.514274619657 +551000 ekin = 9.87268266799226 | erot = 13.0427912748185 | epot = -73.4297485653088 | etot = -50.514274622498 +552000 ekin = 10.0704190088569 | erot = 13.3329151351563 | epot = -73.91760876859 | etot = -50.5142746245769 +553000 ekin = 10.2009056939709 | erot = 13.5725638576876 | epot = -74.2877441770597 | etot = -50.5142746254013 +554000 ekin = 10.2593644362673 | erot = 13.753510468764 | epot = -74.5271495300454 | etot = -50.5142746250141 +555000 ekin = 10.2514586319024 | erot = 13.8763528095943 | epot = -74.642086064908 | etot = -50.5142746234113 +556000 ekin = 10.1921106932902 | erot = 13.9500978834556 | epot = -74.6564831978708 | etot = -50.514274621125 +557000 ekin = 10.1015652267051 | erot = 13.9882161029565 | epot = -74.6040559485496 | etot = -50.514274618888 +558000 ekin = 9.99991303231137 | erot = 14.0034286779287 | epot = -74.5176163276028 | etot = -50.5142746173627 +559000 ekin = 9.90202983163985 | erot = 14.0033678523314 | epot = -74.4196722999234 | etot = -50.5142746159522 +560000 ekin = 9.81686282987549 | erot = 13.9898208823654 | epot = -74.3209583290848 | etot = -50.5142746168439 +561000 ekin = 9.74012209780934 | erot = 13.9575380153517 | epot = -74.2119347312478 | etot = -50.5142746180867 +562000 ekin = 9.6620224906263 | erot = 13.8995402247318 | epot = -74.0758373340922 | etot = -50.5142746187341 +563000 ekin = 9.57125126716748 | erot = 13.8130745957307 | epot = -73.8986004819466 | etot = -50.5142746190484 +564000 ekin = 9.45733143833862 | erot = 13.704654695706 | epot = -73.6762607520715 | etot = -50.5142746180269 +565000 ekin = 9.31598070794829 | erot = 13.5911188334432 | epot = -73.4213741578346 | etot = -50.514274616443 +566000 ekin = 9.14991861298779 | erot = 13.4939773072412 | epot = -73.1581705345168 | etot = -50.5142746142878 +567000 ekin = 8.96796855714657 | erot = 13.4373000591331 | epot = -72.9195432283005 | etot = -50.5142746120208 +568000 ekin = 8.7829594372782 | erot = 13.4429949208319 | epot = -72.7402289682284 | etot = -50.5142746101183 +569000 ekin = 8.60911084020179 | erot = 13.5261109884158 | epot = -72.6494964375928 | etot = -50.5142746089752 +570000 ekin = 8.45962137973749 | erot = 13.6911409172854 | epot = -72.6650369058558 | etot = -50.5142746088329 +571000 ekin = 8.34502164172794 | erot = 13.9298996508287 | epot = -72.7891959022988 | etot = -50.5142746097421 +572000 ekin = 8.27150053292934 | erot = 14.2179224508898 | epot = -73.0036975966798 | etot = -50.5142746128607 +573000 ekin = 8.24027906059603 | erot = 14.5163717589467 | epot = -73.2709254351682 | etot = -50.5142746156254 +574000 ekin = 8.25076229272267 | erot = 14.7826990353693 | epot = -73.5477359470996 | etot = -50.5142746190076 +575000 ekin = 8.30023045843066 | erot = 14.9695304974766 | epot = -73.7840355777894 | etot = -50.5142746218821 +576000 ekin = 8.38430166795791 | erot = 15.0355677896539 | epot = -73.9341440816768 | etot = -50.514274624065 +577000 ekin = 8.49786330869482 | erot = 14.9506840672696 | epot = -73.9628220011005 | etot = -50.5142746251361 +578000 ekin = 8.63531193622502 | erot = 14.7010752682888 | epot = -73.850661829671 | etot = -50.5142746251572 +579000 ekin = 8.79067648365993 | erot = 14.2898408975128 | epot = -73.5947920052659 | etot = -50.5142746240931 +580000 ekin = 8.95769742193975 | erot = 13.7363251615306 | epot = -73.2082972056757 | etot = -50.5142746222054 +581000 ekin = 9.12997887069792 | erot = 13.0726035152856 | epot = -72.7168570058288 | etot = -50.5142746198453 +582000 ekin = 9.3013160865459 | erot = 12.33811704705 | epot = -72.1537077509286 | etot = -50.5142746173326 +583000 ekin = 9.46624938717203 | erot = 11.5746138602661 | epot = -71.5551378622606 | etot = -50.5142746148224 +584000 ekin = 9.6207249334283 | erot = 10.8222363956333 | epot = -70.9572359416095 | etot = -50.5142746125479 +585000 ekin = 9.76261487023706 | erot = 10.1164678304031 | epot = -70.3933573111274 | etot = -50.5142746104873 +586000 ekin = 9.89186342302125 | erot = 9.48751958029935 | epot = -69.89365761202 | etot = -50.5142746086994 +587000 ekin = 10.0101586280326 | erot = 8.95961455310412 | epot = -69.4840477884181 | etot = -50.5142746072813 +588000 ekin = 10.1201887301652 | erot = 8.55015736409595 | epot = -69.1846207006327 | etot = -50.5142746063715 +589000 ekin = 10.2246599089045 | erot = 8.26863816357674 | epot = -69.0075726786026 | etot = -50.5142746061214 +590000 ekin = 10.3253143811037 | erot = 8.11543769025587 | epot = -68.9550266780011 | etot = -50.5142746066416 +591000 ekin = 10.4222032216619 | erot = 8.08099811673395 | epot = -69.0174759463446 | etot = -50.5142746079488 +592000 ekin = 10.5134337128834 | erot = 8.14599360018953 | epot = -69.1737019229835 | etot = -50.5142746099106 +593000 ekin = 10.5955057544336 | erot = 8.283064817274 | epot = -69.3928451839437 | etot = -50.5142746122361 +594000 ekin = 10.664166235472 | erot = 8.46027689182427 | epot = -69.6387177418309 | etot = -50.5142746145346 +595000 ekin = 10.7154927999701 | erot = 8.64578434326036 | epot = -69.8755517596524 | etot = -50.5142746164219 +596000 ekin = 10.7467872731101 | erot = 8.81255786150283 | epot = -70.0736197522543 | etot = -50.5142746176414 +597000 ekin = 10.7569302190058 | erot = 8.9418786129938 | epot = -70.2130834501162 | etot = -50.5142746181166 +598000 ekin = 10.7466010847388 | erot = 9.02533979252436 | epot = -70.286215495059 | etot = -50.5142746177959 +599000 ekin = 10.7182887695188 | erot = 9.06507906880464 | epot = -70.2976424556078 | etot = -50.5142746172843 +600000 ekin = 10.672048518945 | erot = 9.06844804973257 | epot = -70.254771185201 | etot = -50.5142746165234 +601000 ekin = 10.6072956941507 | erot = 9.04742526342102 | epot = -70.1689955732011 | etot = -50.5142746156294 +602000 ekin = 10.523317820292 | erot = 9.0169128140318 | epot = -70.0545052489643 | etot = -50.5142746146405 +603000 ekin = 10.4199668052728 | erot = 8.99335643429404 | epot = -69.9275978531109 | etot = -50.5142746135441 +604000 ekin = 10.2985732111555 | erot = 8.99387297244101 | epot = -69.806720795907 | etot = -50.5142746123105 +605000 ekin = 10.1627605691658 | erot = 9.03562879916736 | epot = -69.7126639792936 | etot = -50.5142746109604 +606000 ekin = 10.0187545713334 | erot = 9.13500980542037 | epot = -69.668038986373 | etot = -50.5142746096193 +607000 ekin = 9.87474119403181 | erot = 9.30612986571654 | epot = -69.6951456683299 | etot = -50.5142746085815 +608000 ekin = 9.73894032961195 | erot = 9.55815745315492 | epot = -69.8113723910935 | etot = -50.5142746083266 +609000 ekin = 9.61645131103783 | erot = 9.89160474272124 | epot = -70.0223306631113 | etot = -50.5142746093523 +610000 ekin = 9.5056171781604 | erot = 10.2946039754988 | epot = -70.3144957656481 | etot = -50.5142746119889 +611000 ekin = 9.3954819788822 | erot = 10.7408569963305 | epot = -70.6506135912649 | etot = -50.5142746160522 +612000 ekin = 9.2662925120945 | erot = 11.1926279418144 | epot = -70.973195074468 | etot = -50.5142746205591 +613000 ekin = 9.09415007005058 | erot = 11.6098990355031 | epot = -71.2183237296811 | etot = -50.5142746241274 +614000 ekin = 8.85874044725143 | erot = 11.9622145365451 | epot = -71.3352296093756 | etot = -50.5142746255791 +615000 ekin = 8.55082001881919 | erot = 12.2382561373069 | epot = -71.3033507806173 | etot = -50.5142746244912 +616000 ekin = 8.17588836096349 | erot = 12.4480456866457 | epot = -71.1382086690828 | etot = -50.5142746214735 +617000 ekin = 7.75281434572139 | erot = 12.6167254402989 | epot = -70.8838144036714 | etot = -50.5142746176511 +618000 ekin = 7.30914473380256 | erot = 12.7738647630886 | epot = -70.5972841109796 | etot = -50.5142746140884 +619000 ekin = 6.87603930021606 | erot = 12.9445772325016 | epot = -70.3348911438064 | etot = -50.5142746110888 +620000 ekin = 6.48430188504723 | erot = 13.1463744536982 | epot = -70.1449509480468 | etot = -50.5142746093014 +621000 ekin = 6.15889859795081 | erot = 13.3879128346399 | epot = -70.0610860402008 | etot = -50.5142746076101 +622000 ekin = 5.92489751013321 | erot = 13.6734353594434 | epot = -70.1126074758514 | etot = -50.5142746062747 +623000 ekin = 5.80503635923075 | erot = 14.0046748008182 | epot = -70.3239857654232 | etot = -50.5142746053743 +624000 ekin = 5.81685163240501 | erot = 14.3809730724778 | epot = -70.712099310103 | etot = -50.5142746052201 +625000 ekin = 5.96964537892167 | erot = 14.7975194183874 | epot = -71.2814394036006 | etot = -50.5142746062916 +626000 ekin = 6.26099435194084 | erot = 15.2418617554273 | epot = -72.017130716455 | etot = -50.5142746090868 +627000 ekin = 6.6738932401753 | erot = 15.6898147640126 | epot = -72.8779826180815 | etot = -50.5142746138936 +628000 ekin = 7.17593798620921 | erot = 16.1028362030364 | epot = -73.793048809699 | etot = -50.5142746204534 +629000 ekin = 7.72199923900593 | erot = 16.4299438960732 | epot = -74.6662177627498 | etot = -50.5142746276707 +630000 ekin = 8.26123500942268 | erot = 16.6169483753765 | epot = -75.3924580185318 | etot = -50.5142746337326 +631000 ekin = 8.74754840907595 | erot = 16.6224867206 | epot = -75.8843097661928 | etot = -50.5142746365168 +632000 ekin = 9.15004592009959 | erot = 16.4358276586597 | epot = -76.1001482138241 | etot = -50.5142746350648 +633000 ekin = 9.45937080859952 | erot = 16.0853639088732 | epot = -76.0590093468675 | etot = -50.5142746293948 +634000 ekin = 9.68568488530509 | erot = 15.6315739487035 | epot = -75.8315334570811 | etot = -50.5142746230725 +635000 ekin = 9.84580171437236 | erot = 15.1444204261377 | epot = -75.504496757806 | etot = -50.5142746172959 +636000 ekin = 9.95723404956398 | erot = 14.6860802419334 | epot = -75.1575889048537 | etot = -50.5142746133564 +637000 ekin = 10.0323215960548 | erot = 14.2991433337742 | epot = -74.8457395413136 | etot = -50.5142746114847 +638000 ekin = 10.0765624311321 | erot = 14.0046093482991 | epot = -74.595446390619 | etot = -50.5142746111878 +639000 ekin = 10.0902754260215 | erot = 13.8068600166918 | epot = -74.4114100544242 | etot = -50.514274611711 +640000 ekin = 10.0716366459604 | erot = 13.7011883664072 | epot = -74.2870996247318 | etot = -50.5142746123642 +641000 ekin = 10.0195798551368 | erot = 13.6807153270413 | epot = -74.2145697948544 | etot = -50.5142746126763 +642000 ekin = 9.93575791765933 | erot = 13.7411722988918 | epot = -74.1912048289925 | etot = -50.5142746124414 +643000 ekin = 9.82526205664625 | erot = 13.8830736873739 | epot = -74.2226103557399 | etot = -50.5142746117197 +644000 ekin = 9.69609523854418 | erot = 14.1112875028131 | epot = -74.3216573521581 | etot = -50.5142746108008 +645000 ekin = 9.55761878270953 | erot = 14.4322553940584 | epot = -74.5041487878322 | etot = -50.5142746110643 +646000 ekin = 9.41485510299198 | erot = 14.8475477984815 | epot = -74.776677513142 | etot = -50.5142746116685 +647000 ekin = 9.26709768131387 | erot = 15.3482149652823 | epot = -75.1295872603472 | etot = -50.514274613751 +648000 ekin = 9.1097297858088 | erot = 15.9109204654465 | epot = -75.5349248688731 | etot = -50.5142746176179 +649000 ekin = 8.93158145499244 | erot = 16.4937182185173 | epot = -75.939574296553 | etot = -50.5142746230433 +650000 ekin = 8.71657057992121 | erot = 17.0382000588362 | epot = -76.2690452677801 | etot = -50.5142746290227 +651000 ekin = 8.44844851103753 | erot = 17.4793597702855 | epot = -76.4420829151918 | etot = -50.5142746338688 +652000 ekin = 8.11815479200405 | erot = 17.7619704869967 | epot = -76.3943999148395 | etot = -50.5142746358387 +653000 ekin = 7.73114435531169 | erot = 17.8572650854087 | epot = -76.1026840747697 | etot = -50.5142746340493 +654000 ekin = 7.31085494737133 | erot = 17.7714907196874 | epot = -75.5966202960523 | etot = -50.5142746289936 +655000 ekin = 6.89588215319139 | erot = 17.5418067096241 | epot = -74.951963485066 | etot = -50.5142746222505 +656000 ekin = 6.53171010738367 | erot = 17.2224717011365 | epot = -74.2684564241879 | etot = -50.5142746156678 +657000 ekin = 6.26041816783474 | erot = 16.8689320359789 | epot = -73.643624814452 | etot = -50.5142746106384 +658000 ekin = 6.11203041448849 | erot = 16.5262126841505 | epot = -73.1525177064585 | etot = -50.5142746078195 +659000 ekin = 6.0997254061234 | erot = 16.2236488550371 | epot = -72.8376488683904 | etot = -50.5142746072299 +660000 ekin = 6.21938199685465 | erot = 15.9744887375827 | epot = -72.7081453429338 | etot = -50.5142746084964 +661000 ekin = 6.45261911222383 | erot = 15.777787739745 | epot = -72.7446814630937 | etot = -50.5142746111249 +662000 ekin = 6.77168825556789 | erot = 15.6204850253058 | epot = -72.9064478955754 | etot = -50.5142746147016 +663000 ekin = 7.14435819261658 | erot = 15.4785935640266 | epot = -73.1372263756304 | etot = -50.5142746189873 +664000 ekin = 7.5374031718003 | erot = 15.3176852477657 | epot = -73.3693630433878 | etot = -50.5142746238218 +665000 ekin = 7.91836523033286 | erot = 15.0942309146759 | epot = -73.5268707738858 | etot = -50.5142746288771 +666000 ekin = 8.25643498251185 | erot = 14.7603215859669 | epot = -73.5310312018877 | etot = -50.5142746334089 +667000 ekin = 8.5238576488208 | erot = 14.273632013881 | epot = -73.3117642989558 | etot = -50.514274636254 +668000 ekin = 8.69866667320836 | erot = 13.6113201082106 | epot = -72.8242614177151 | etot = -50.5142746362962 +669000 ekin = 8.76804368923968 | erot = 12.782287305141 | epot = -72.0646056274992 | etot = -50.5142746331185 +670000 ekin = 8.7304670676031 | erot = 11.8307777758175 | epot = -71.0755194707617 | etot = -50.5142746273411 +671000 ekin = 8.59524186893238 | erot = 10.8283334362961 | epot = -69.9378499255365 | etot = -50.514274620308 +672000 ekin = 8.37965784967847 | erot = 9.85799241693729 | epot = -68.7519248800222 | etot = -50.5142746134064 +673000 ekin = 8.10529771610488 | erot = 8.99841190538804 | epot = -67.6179842290275 | etot = -50.5142746075346 +674000 ekin = 7.79494136355158 | erot = 8.31372525731535 | epot = -66.6229412238762 | etot = -50.5142746030093 +675000 ekin = 7.47060107992272 | erot = 7.85026883553715 | epot = -65.8351445152227 | etot = -50.5142745997628 +676000 ekin = 7.15246577752653 | erot = 7.6378972626801 | epot = -65.304637637805 | etot = -50.5142745975984 +677000 ekin = 6.85830618372447 | erot = 7.6928216818834 | epot = -65.065402461981 | etot = -50.5142745963731 +678000 ekin = 6.60298755763437 | erot = 8.01973470911737 | epot = -65.1369968628411 | etot = -50.5142745960894 +679000 ekin = 6.39787215418156 | erot = 8.61208125098986 | epot = -65.5242280021012 | etot = -50.5142745969297 +680000 ekin = 6.2499813420978 | erot = 9.45011609591134 | epot = -66.214372037256 | etot = -50.5142745992468 +681000 ekin = 6.16088982575084 | erot = 10.4969757469227 | epot = -67.1721401761583 | etot = -50.5142746034848 +682000 ekin = 6.12554393407759 | erot = 11.6937893201324 | epot = -68.3336078641875 | etot = -50.5142746099775 +683000 ekin = 6.13157359397284 | erot = 12.9561475536238 | epot = -69.6019957662153 | etot = -50.5142746186187 +684000 ekin = 6.16005916025885 | erot = 14.1756931639 | epot = -70.8500269526455 | etot = -50.5142746284866 +685000 ekin = 6.18869173788201 | erot = 15.2307522948657 | epot = -71.9337186705026 | etot = -50.5142746377548 +686000 ekin = 6.19732878110429 | erot = 16.0068645008467 | epot = -72.7184679261387 | etot = -50.5142746441877 +687000 ekin = 6.17424105601678 | erot = 16.4218469242601 | epot = -73.1103626264033 | etot = -50.5142746461265 +688000 ekin = 6.12017794216041 | erot = 16.444871775218 | epot = -73.0793243606935 | etot = -50.5142746433152 +689000 ekin = 6.04820168734838 | erot = 16.1005193405002 | epot = -72.6629956647693 | etot = -50.5142746369207 +690000 ekin = 5.97970220535046 | erot = 15.4569806258436 | epot = -71.9509574599986 | etot = -50.5142746288046 +691000 ekin = 5.93893719621033 | erot = 14.6057101670997 | epot = -71.058921983986 | etot = -50.514274620676 +692000 ekin = 5.94838842830579 | erot = 13.6417068401798 | epot = -70.1043698821423 | etot = -50.5142746136566 +693000 ekin = 6.02589021174524 | erot = 12.6498891239226 | epot = -69.1900539439234 | etot = -50.5142746082556 +694000 ekin = 6.18463455175186 | erot = 11.7000608799442 | epot = -68.3989700350167 | etot = -50.5142746033207 +695000 ekin = 6.43478432354664 | erot = 10.8472395602264 | epot = -67.7962984855985 | etot = -50.5142746018255 +696000 ekin = 6.77322428392954 | erot = 10.1195064532947 | epot = -67.4070053386816 | etot = -50.5142746014574 +697000 ekin = 7.19141853633608 | erot = 9.53118158814445 | epot = -67.236874726452 | etot = -50.5142746019714 +698000 ekin = 7.67702076753969 | erot = 9.08693839130884 | epot = -67.2782337620451 | etot = -50.5142746031966 +699000 ekin = 8.21429897539183 | erot = 8.78382057636208 | epot = -67.5123941568188 | etot = -50.5142746050649 +700000 ekin = 8.78422716548436 | erot = 8.61224580901898 | epot = -67.91074758211 | etot = -50.5142746076067 +701000 ekin = 9.364239317381 | erot = 8.5560585648262 | epot = -68.4345724931076 | etot = -50.5142746109004 +702000 ekin = 9.92792016716481 | erot = 8.59213538141387 | epot = -69.0343301635188 | etot = -50.5142746149401 +703000 ekin = 10.4452984142738 | erot = 8.69064064747502 | epot = -69.650213681218 | etot = -50.5142746194692 +704000 ekin = 10.8846377327691 | erot = 8.8174132416495 | epot = -70.2163255982631 | etot = -50.5142746238445 +705000 ekin = 11.2162913879776 | erot = 8.93948813627131 | epot = -70.6700541513609 | etot = -50.514274627112 +706000 ekin = 11.4181455722709 | erot = 9.03309347108019 | epot = -70.9655136716858 | etot = -50.5142746283347 +707000 ekin = 11.4809106570109 | erot = 9.09134201924973 | epot = -71.0865273032839 | etot = -50.5142746270233 +708000 ekin = 11.4068982891744 | erot = 9.12200528528136 | epot = -71.0431782001565 | etot = -50.5142746257007 +709000 ekin = 11.2072632913348 | erot = 9.14465465272043 | epot = -70.8661925652315 | etot = -50.5142746211762 +710000 ekin = 10.9083907026857 | erot = 9.19859957945205 | epot = -70.6212648982224 | etot = -50.5142746160846 +711000 ekin = 10.5423746431666 | erot = 9.32614430677755 | epot = -70.3827935613466 | etot = -50.5142746114025 +712000 ekin = 10.1417786131412 | erot = 9.56360239370289 | epot = -70.2196556145968 | etot = -50.5142746077528 +713000 ekin = 9.7360871371676 | erot = 9.93566991054729 | epot = -70.1860316530795 | etot = -50.5142746053646 +714000 ekin = 9.35027943777808 | erot = 10.4538184610759 | epot = -70.3183725027399 | etot = -50.5142746038859 +715000 ekin = 9.00463394824683 | erot = 11.1175080875396 | epot = -70.6364166398399 | etot = -50.5142746040535 +716000 ekin = 8.7124773917152 | erot = 11.9117220716562 | epot = -71.1384740684731 | etot = -50.5142746051017 +717000 ekin = 8.48287816422953 | erot = 12.8114967087969 | epot = -71.8086494800184 | etot = -50.514274606992 +718000 ekin = 8.32091760997486 | erot = 13.7831462397291 | epot = -72.61833845952 | etot = -50.514274609816 +719000 ekin = 8.2270361337422 | erot = 14.7838475725432 | epot = -73.5251583200275 | etot = -50.5142746137421 +720000 ekin = 8.19603263794301 | erot = 15.7606669338436 | epot = -74.4709741906435 | etot = -50.5142746188569 +721000 ekin = 8.21637629745645 | erot = 16.6505227360459 | epot = -75.3811736584475 | etot = -50.5142746249451 +722000 ekin = 8.27076325254595 | erot = 17.3831969889515 | epot = -76.1682348730789 | etot = -50.5142746315814 +723000 ekin = 8.33599195236651 | erot = 17.8873102966889 | epot = -76.7375768863323 | etot = -50.5142746372768 +724000 ekin = 8.38930978725994 | erot = 18.1039114578793 | epot = -77.007495885679 | etot = -50.5142746405398 +725000 ekin = 8.41651864003474 | erot = 18.0027385421696 | epot = -76.9335318225019 | etot = -50.5142746402975 +726000 ekin = 8.41540022325134 | erot = 17.5920134842233 | epot = -76.5216883438459 | etot = -50.5142746363713 +727000 ekin = 8.39679923838451 | erot = 16.9199297230155 | epot = -75.8310035909557 | etot = -50.5142746295557 +728000 ekin = 8.38189420018229 | erot = 16.0663700673842 | epot = -74.9625388888158 | etot = -50.5142746212493 +729000 ekin = 8.39699694302083 | erot = 15.1283483168248 | epot = -74.0396198727756 | etot = -50.51427461293 +730000 ekin = 8.46782543823145 | erot = 14.2043901534046 | epot = -73.1864901974078 | etot = -50.5142746057717 +731000 ekin = 8.61470307561547 | erot = 13.3819120233496 | epot = -72.5108896994624 | etot = -50.5142746004973 +732000 ekin = 8.84928637435931 | erot = 12.7292880230955 | epot = -72.09284899488 | etot = -50.5142745974252 +733000 ekin = 9.1728076670292 | erot = 12.2923211340616 | epot = -71.9794033976681 | etot = -50.5142745965773 +734000 ekin = 9.57560598363367 | erot = 12.0938942191471 | epot = -72.1837748005718 | etot = -50.514274597791 +735000 ekin = 10.0377642396005 | erot = 12.1355113635736 | epot = -72.6875502039631 | etot = -50.5142746007889 +736000 ekin = 10.5307595726466 | erot = 12.3998369838651 | epot = -73.4448711617082 | etot = -50.5142746051965 +737000 ekin = 11.0200914156936 | erot = 12.8538466733553 | epot = -74.3882126996049 | etot = -50.514274610556 +738000 ekin = 11.4687808904929 | erot = 13.4525508838002 | epot = -75.4356063906199 | etot = -50.5142746163267 +739000 ekin = 11.8414287125988 | erot = 14.1433222477412 | epot = -76.4990255822736 | etot = -50.5142746219335 +740000 ekin = 12.1082656211693 | erot = 14.8707107510575 | epot = -77.493250999058 | etot = -50.5142746268312 +741000 ekin = 12.248503233438 | erot = 15.5814643741729 | epot = -78.3442422381644 | etot = -50.5142746305534 +742000 ekin = 12.252426547258 | erot = 16.2294231022188 | epot = -78.9961242822361 | etot = -50.5142746327593 +743000 ekin = 12.1219949949074 | erot = 16.7799163002887 | epot = -79.4161859284567 | etot = -50.5142746332606 +744000 ekin = 11.8700125682075 | erot = 17.2130632823907 | epot = -79.5973504826804 | etot = -50.5142746320822 +745000 ekin = 11.5180572442418 | erot = 17.5250437155279 | epot = -79.5573755892847 | etot = -50.5142746295151 +746000 ekin = 11.0934236280953 | erot = 17.7264433609958 | epot = -79.3341416152003 | etot = -50.5142746261092 +747000 ekin = 10.6254840289969 | erot = 17.8375345490415 | epot = -78.9772932006039 | etot = -50.5142746225655 +748000 ekin = 10.1420744189699 | erot = 17.8814972667785 | epot = -78.5378463053119 | etot = -50.5142746195635 +749000 ekin = 9.66656115774399 | erot = 17.8773814864278 | epot = -78.0582172617743 | etot = -50.5142746176025 +750000 ekin = 9.21603867052602 | erot = 17.8346042171076 | epot = -77.5649175045334 | etot = -50.5142746168998 +751000 ekin = 8.80076552490662 | erot = 17.7502211247384 | epot = -77.0652612670996 | etot = -50.5142746174546 +752000 ekin = 8.42467668904194 | erot = 17.6090413605271 | epot = -76.5479926685053 | etot = -50.5142746189363 +753000 ekin = 8.08670902920299 | erot = 17.3870500518294 | epot = -75.988033701875 | etot = -50.5142746208427 +754000 ekin = 7.78266313548547 | erot = 17.0571798776075 | epot = -75.354117635661 | etot = -50.514274622568 +755000 ekin = 7.50732713163603 | erot = 16.5962021838331 | epot = -74.6178039390137 | etot = -50.5142746235446 +756000 ekin = 7.25656799091011 | erot = 15.9912186969566 | epot = -73.7620613111994 | etot = -50.5142746233326 +757000 ekin = 7.02889011913336 | erot = 15.2437835165739 | epot = -72.7869482577245 | etot = -50.5142746220172 +758000 ekin = 6.82603226742604 | erot = 14.3694235713074 | epot = -71.7097304583781 | etot = -50.5142746196447 +759000 ekin = 6.65556621293785 | erot = 13.4007974874175 | epot = -70.5706383156337 | etot = -50.5142746152784 +760000 ekin = 6.5284061890787 | erot = 12.380862280426 | epot = -69.4235430816228 | etot = -50.5142746121181 +761000 ekin = 6.45348689195663 | erot = 11.3465222562654 | epot = -68.3142837573835 | etot = -50.5142746091615 +762000 ekin = 6.44051607906623 | erot = 10.3317215154602 | epot = -67.2865122011207 | etot = -50.5142746065942 +763000 ekin = 6.49918252432267 | erot = 9.36548217892287 | epot = -66.3789393077251 | etot = -50.5142746044795 +764000 ekin = 6.63833890050988 | erot = 8.47149284054376 | epot = -65.6241063438625 | etot = -50.5142746028089 +765000 ekin = 6.86513419525142 | erot = 7.66877834284249 | epot = -65.0481871396424 | etot = -50.5142746015485 +766000 ekin = 7.1837807709722 | erot = 6.97265281329603 | epot = -64.67070818509 | etot = -50.5142746008218 +767000 ekin = 7.59444235330852 | erot = 6.39557143765804 | epot = -64.5042883914035 | etot = -50.5142746004369 +768000 ekin = 8.09268145324012 | erot = 5.94781682496754 | epot = -64.5547728788043 | etot = -50.5142746005966 +769000 ekin = 8.66808446390167 | erot = 5.63681148450843 | epot = -64.8191705498657 | etot = -50.5142746014556 +770000 ekin = 9.30348521554662 | erot = 5.46582731738535 | epot = -65.283587136076 | etot = -50.5142746031441 +771000 ekin = 9.97431898094657 | erot = 5.43270401328012 | epot = -65.9212975999266 | etot = -50.5142746056999 +772000 ekin = 10.6499862226328 | erot = 5.52827048594237 | epot = -66.6925313175519 | etot = -50.5142746089767 +773000 ekin = 11.2957807948582 | erot = 5.73712650854713 | epot = -67.5471819160367 | etot = -50.5142746126314 +774000 ekin = 11.8763197237593 | erot = 6.03945270148545 | epot = -68.4300470414037 | etot = -50.5142746161589 +775000 ekin = 12.3598322336888 | erot = 6.41425449692265 | epot = -69.2883613496556 | etot = -50.5142746190442 +776000 ekin = 12.7222841193419 | erot = 6.84284553247385 | epot = -70.0794042727422 | etot = -50.5142746209264 +777000 ekin = 12.9503286191155 | erot = 7.31125230206811 | epot = -70.7758555429038 | etot = -50.5142746217202 +778000 ekin = 13.0423382708153 | erot = 7.81051825668182 | epot = -71.3671311491498 | etot = -50.5142746216526 +779000 ekin = 13.0073878068331 | erot = 8.33463285187951 | epot = -71.8562952798855 | etot = -50.5142746211729 +780000 ekin = 12.8626337012878 | erot = 8.87663911987046 | epot = -72.2535474442322 | etot = -50.5142746230739 +781000 ekin = 12.6191311288743 | erot = 9.41238807656042 | epot = -72.5457938291788 | etot = -50.514274623744 +782000 ekin = 12.2922907716842 | erot = 9.90988136283937 | epot = -72.7164467590842 | etot = -50.5142746245607 +783000 ekin = 11.9113538267172 | erot = 10.3385161888649 | epot = -72.7641446399597 | etot = -50.5142746243776 +784000 ekin = 11.5094258764739 | erot = 10.6682447236089 | epot = -72.6919452239908 | etot = -50.514274623908 +785000 ekin = 11.1215244494593 | erot = 10.8798873198842 | epot = -72.5156863910798 | etot = -50.5142746217362 +786000 ekin = 10.7892036478056 | erot = 10.9720367156619 | epot = -72.2755149816011 | etot = -50.5142746181337 +787000 ekin = 10.555029278746 | erot = 10.9621301132836 | epot = -72.0314340061411 | etot = -50.5142746141116 +788000 ekin = 10.4531579062774 | erot = 10.8809781424469 | epot = -71.8484106597301 | etot = -50.5142746110058 +789000 ekin = 10.4992787233554 | erot = 10.7631938893632 | epot = -71.7767472225994 | etot = -50.5142746098808 +790000 ekin = 10.6841251440847 | erot = 10.6378648553805 | epot = -71.8362646105137 | etot = -50.5142746110485 +791000 ekin = 10.9736405231904 | erot = 10.5233964905693 | epot = -72.0113116277152 | etot = -50.5142746139555 +792000 ekin = 11.3161137381175 | erot = 10.4258288161123 | epot = -72.256217172548 | etot = -50.5142746183183 +793000 ekin = 11.6542402037228 | erot = 10.3442073317959 | epot = -72.5127221562072 | etot = -50.5142746206885 +794000 ekin = 11.9411264395415 | erot = 10.2879588172718 | epot = -72.7433598795331 | etot = -50.5142746227198 +795000 ekin = 12.1351044495743 | erot = 10.2641865985143 | epot = -72.9135656717484 | etot = -50.5142746236598 +796000 ekin = 12.2078724557798 | erot = 10.2805672453403 | epot = -73.0027143247989 | etot = -50.5142746236788 +797000 ekin = 12.145259371386 | erot = 10.3450171205794 | epot = -73.0045511149651 | etot = -50.5142746229997 +798000 ekin = 11.9451812221588 | erot = 10.4647770415675 | epot = -72.9242328855249 | etot = -50.5142746217986 +799000 ekin = 11.6151944446074 | erot = 10.6460858263567 | epot = -72.7755548911982 | etot = -50.5142746202341 +800000 ekin = 11.1701119660333 | erot = 10.8937791249724 | epot = -72.5781657095344 | etot = -50.5142746185287 +801000 ekin = 10.6296650136721 | erot = 11.2100289498445 | epot = -72.3539685805623 | etot = -50.5142746170457 +802000 ekin = 10.0162021020414 | erot = 11.5918355781354 | epot = -72.1223122961447 | etot = -50.5142746159679 +803000 ekin = 9.35262484648241 | erot = 12.0292939538292 | epot = -71.8961934158892 | etot = -50.5142746155776 +804000 ekin = 8.66091793166028 | erot = 12.5039909454097 | epot = -71.6791834929645 | etot = -50.5142746158945 +805000 ekin = 7.96269204966567 | erot = 12.990459714855 | epot = -71.4674263808691 | etot = -50.5142746163485 +806000 ekin = 7.28309911913848 | erot = 13.463749946459 | epot = -71.261123682393 | etot = -50.5142746167955 +807000 ekin = 6.64354530302908 | erot = 13.8965012732328 | epot = -71.0543211930859 | etot = -50.514274616824 +808000 ekin = 6.06569426714939 | erot = 14.2665976072253 | epot = -70.8465664904681 | etot = -50.5142746160935 +809000 ekin = 5.57220972267778 | erot = 14.5624309902631 | epot = -70.6489153274786 | etot = -50.5142746145378 +810000 ekin = 5.18560956702226 | erot = 14.7848453683537 | epot = -70.4847295477963 | etot = -50.5142746124203 +811000 ekin = 4.92192373652428 | erot = 14.9394262725461 | epot = -70.375624621343 | etot = -50.5142746122727 +812000 ekin = 4.78454979623265 | erot = 15.0222979446883 | epot = -70.3211223520346 | etot = -50.5142746111137 +813000 ekin = 4.77811513007573 | erot = 15.0438932857333 | epot = -70.3362830266118 | etot = -50.5142746108028 +814000 ekin = 4.89877766102121 | erot = 15.0134686698619 | epot = -70.4265209424707 | etot = -50.5142746115876 +815000 ekin = 5.13224364530848 | erot = 14.9341431305877 | epot = -70.5806613892622 | etot = -50.5142746133661 +816000 ekin = 5.45499511248401 | erot = 14.8029157850397 | epot = -70.7721855132897 | etot = -50.514274615766 +817000 ekin = 5.83730378159657 | erot = 14.6128652259922 | epot = -70.9644436259237 | etot = -50.5142746183349 +818000 ekin = 6.2470507826388 | erot = 14.3559898192088 | epot = -71.1173152225243 | etot = -50.5142746206768 +819000 ekin = 6.6533351986997 | erot = 14.02559371508 | epot = -71.1932035362805 | etot = -50.5142746225008 +820000 ekin = 7.02931213197788 | erot = 13.6180701134041 | epot = -71.1616568689685 | etot = -50.5142746235865 +821000 ekin = 7.35419181513005 | erot = 13.1344275810955 | epot = -71.0028940199835 | etot = -50.5142746237579 +822000 ekin = 7.61452267036041 | erot = 12.5816642165446 | epot = -70.710461509826 | etot = -50.514274622921 +823000 ekin = 7.80457913682541 | erot = 11.9738516457301 | epot = -70.2927054036746 | etot = -50.514274621119 +824000 ekin = 7.92623062485201 | erot = 11.3316465732701 | epot = -69.7721518166521 | etot = -50.51427461853 +825000 ekin = 7.98855124818236 | erot = 10.6800409975003 | epot = -69.1828668611352 | etot = -50.5142746154525 +826000 ekin = 8.00547556716026 | erot = 10.0465644012422 | epot = -68.5663145806636 | etot = -50.5142746122611 +827000 ekin = 7.9933226904963 | erot = 9.45843415914846 | epot = -67.9660314589571 | etot = -50.5142746093124 +828000 ekin = 7.96824966899374 | erot = 8.94000860861965 | epot = -67.4225328845019 | etot = -50.5142746068885 +829000 ekin = 7.94344804464527 | erot = 8.51150826234841 | epot = -66.9692309121181 | etot = -50.5142746051244 +830000 ekin = 7.92872079695388 | erot = 8.18753713456104 | epot = -66.6305325355387 | etot = -50.5142746040238 +831000 ekin = 7.9301544519131 | erot = 7.97742868766256 | epot = -66.4218577430505 | etot = -50.5142746034749 +832000 ekin = 7.95037084501752 | erot = 7.88660237980199 | epot = -66.35124782804 | etot = -50.5142746032205 +833000 ekin = 7.9900087168228 | erot = 7.91841904036411 | epot = -66.42270236042 | etot = -50.5142746032331 +834000 ekin = 8.04830667220734 | erot = 8.07516750501644 | epot = -66.6377487804322 | etot = -50.5142746032084 +835000 ekin = 8.12473779283697 | erot = 8.35958341056793 | epot = -66.9985958064483 | etot = -50.5142746030434 +836000 ekin = 8.22030282864492 | erot = 8.77529455000173 | epot = -67.5098719814205 | etot = -50.5142746027739 +837000 ekin = 8.33787083575325 | erot = 9.32581140976129 | epot = -68.1779568481181 | etot = -50.5142746026035 +838000 ekin = 8.48148351710538 | erot = 10.0120708918826 | epot = -69.0078290118947 | etot = -50.5142746029068 +839000 ekin = 8.6545472339528 | erot = 10.8286339895783 | epot = -69.997455827703 | etot = -50.5142746041719 +840000 ekin = 8.85724897642758 | erot = 11.7591344306047 | epot = -71.1306580138542 | etot = -50.5142746068219 +841000 ekin = 9.08410272398218 | erot = 12.77258772254 | epot = -72.3709650575351 | etot = -50.5142746110129 +842000 ekin = 9.32286445558871 | erot = 13.822272362351 | epot = -73.6594114343907 | etot = -50.514274616451 +843000 ekin = 9.55575186025504 | erot = 14.8485908043933 | epot = -74.9186172870397 | etot = -50.5142746223914 +844000 ekin = 9.76305319172261 | erot = 15.7859703765622 | epot = -76.063298196125 | etot = -50.5142746278402 +845000 ekin = 9.92653283165094 | erot = 16.5722430343869 | epot = -77.0130504982886 | etot = -50.5142746322508 +846000 ekin = 10.0341915121946 | erot = 17.1569368807615 | epot = -77.7054030275234 | etot = -50.5142746345673 +847000 ekin = 10.0842269981591 | erot = 17.5059176317017 | epot = -78.1044192649009 | etot = -50.5142746350401 +848000 ekin = 10.083480736967 | erot = 17.602801490634 | epot = -78.2005568615482 | etot = -50.5142746339472 +849000 ekin = 10.0452569998608 | erot = 17.4478826304392 | epot = -78.0074142619148 | etot = -50.5142746316148 +850000 ekin = 9.98669392840383 | erot = 17.0565884213116 | epot = -77.5575569780125 | etot = -50.5142746282971 +851000 ekin = 9.92663281891543 | erot = 16.4581424380505 | epot = -76.8990498811725 | etot = -50.5142746242065 +852000 ekin = 9.88421071073538 | erot = 15.6937873464926 | epot = -76.0922726768386 | etot = -50.5142746196106 +853000 ekin = 9.87790001921207 | erot = 14.8136202068669 | epot = -75.2057948409522 | etot = -50.5142746148731 +854000 ekin = 9.92462914157822 | erot = 13.8718574790183 | epot = -74.310761231011 | etot = -50.5142746104145 +855000 ekin = 10.0388102442684 | erot = 12.9213545992827 | epot = -73.4744394501745 | etot = -50.5142746066234 +856000 ekin = 10.2313382537762 | erot = 12.0086601024602 | epot = -72.7542729600063 | etot = -50.5142746037699 +857000 ekin = 10.5087335451293 | erot = 11.170590412433 | epot = -72.1935985595479 | etot = -50.5142746019857 +858000 ekin = 10.8725687504192 | erot = 10.4326544037625 | epot = -71.8194977554572 | etot = -50.5142746012754 +859000 ekin = 11.3192383577643 | erot = 9.80910719595831 | epot = -71.642620155266 | etot = -50.5142746015434 +860000 ekin = 11.8400783420205 | erot = 9.30419552787811 | epot = -71.658548472533 | etot = -50.5142746026344 +861000 ekin = 12.4218045286852 | erot = 8.91415835009289 | epot = -71.8502374831343 | etot = -50.5142746043562 +862000 ekin = 13.047159501774 | erot = 8.62956306065923 | epot = -72.1909971689654 | etot = -50.5142746065321 +863000 ekin = 13.6955471607497 | erot = 8.43751332746866 | epot = -72.647335097261 | etot = -50.5142746090426 +864000 ekin = 14.3434008697799 | erot = 8.32326841732247 | epot = -73.1809438989578 | etot = -50.5142746118554 +865000 ekin = 14.9642125533562 | erot = 8.271045708321 | epot = -73.7495328766584 | etot = -50.5142746149813 +866000 ekin = 15.5285589837922 | erot = 8.26427543437267 | epot = -74.3071090365222 | etot = -50.5142746183574 +867000 ekin = 16.004884459812 | erot = 8.28609725289935 | epot = -74.8052563344375 | etot = -50.5142746217262 +868000 ekin = 16.3618698335786 | erot = 8.32099923208314 | epot = -75.1971436902378 | etot = -50.514274624576 +869000 ekin = 16.5726647379719 | erot = 8.35789379698042 | epot = -75.444833161217 | etot = -50.5142746262647 +870000 ekin = 16.6201866860209 | erot = 8.39376845178061 | epot = -75.5282297640759 | etot = -50.5142746262744 +871000 ekin = 16.5016790588097 | erot = 8.43606779494812 | epot = -75.4520214782497 | etot = -50.5142746244918 +872000 ekin = 16.2341552473536 | erot = 8.50234235649182 | epot = -75.2507722227927 | etot = -50.5142746189473 +873000 ekin = 15.8766860459151 | erot = 8.61819397754757 | epot = -75.0091546394492 | etot = -50.5142746159866 +874000 ekin = 15.4649107938791 | erot = 8.80433706336327 | epot = -74.7835224708048 | etot = -50.5142746135625 +875000 ekin = 15.0262874336045 | erot = 9.07115551080233 | epot = -74.6117175567219 | etot = -50.5142746123152 +876000 ekin = 14.5841946134941 | erot = 9.41501293027044 | epot = -74.5134821563096 | etot = -50.5142746125451 +877000 ekin = 14.1547799929574 | erot = 9.81684169519029 | epot = -74.4858963036082 | etot = -50.5142746154604 +878000 ekin = 13.7382136358382 | erot = 10.2440638824515 | epot = -74.4965521349712 | etot = -50.5142746166814 +879000 ekin = 13.3387592431181 | erot = 10.6587148562478 | epot = -74.5117487186855 | etot = -50.5142746193196 +880000 ekin = 12.9616338661233 | erot = 11.0178947403692 | epot = -74.493803227927 | etot = -50.5142746214345 +881000 ekin = 12.6124700510822 | erot = 11.282814649363 | epot = -74.4095593228675 | etot = -50.5142746224222 +882000 ekin = 12.3012191623517 | erot = 11.4261723469453 | epot = -74.2416661314064 | etot = -50.5142746221094 +883000 ekin = 12.0416845184565 | erot = 11.435283897645 | epot = -73.9912430369525 | etot = -50.5142746208509 +884000 ekin = 11.8474220294963 | erot = 11.3115013061744 | epot = -73.6731979550124 | etot = -50.5142746193416 +885000 ekin = 11.7257363966629 | erot = 11.0668464612728 | epot = -73.3068574761389 | etot = -50.5142746182031 +886000 ekin = 11.6731647858944 | erot = 10.7200648867885 | epot = -72.9075042902928 | etot = -50.5142746176099 +887000 ekin = 11.6753437833279 | erot = 10.2941390601762 | epot = -72.4837574607534 | etot = -50.5142746172493 +888000 ekin = 11.7114868674011 | erot = 9.81567994928461 | epot = -72.0414414333127 | etot = -50.5142746166269 +889000 ekin = 11.7608194291219 | erot = 9.31484227783354 | epot = -71.5899363224281 | etot = -50.5142746154726 +890000 ekin = 11.8074394677777 | erot = 8.82394323461783 | epot = -71.1456573163298 | etot = -50.5142746139343 +891000 ekin = 11.8416000935628 | erot = 8.37408459367654 | epot = -70.7299592997222 | etot = -50.5142746124829 +892000 ekin = 11.8578157118592 | erot = 7.99071522456406 | epot = -70.36280554804 | etot = -50.5142746116167 +893000 ekin = 11.8517025878141 | erot = 7.68991980292158 | epot = -70.0558970023627 | etot = -50.514274611627 +894000 ekin = 11.8175069852831 | erot = 7.47687356813375 | epot = -69.8086551659111 | etot = -50.5142746124943 +895000 ekin = 11.7474082014793 | erot = 7.34687884502009 | epot = -69.608561660426 | etot = -50.5142746139266 +896000 ekin = 11.6337519150781 | erot = 7.28921963444749 | epot = -69.4372461644614 | etot = -50.5142746149358 +897000 ekin = 11.472356994567 | erot = 7.29106570298609 | epot = -69.2776973137387 | etot = -50.5142746161856 +898000 ekin = 11.2610645581376 | erot = 7.33791947976118 | epot = -69.1132586561008 | etot = -50.514274618202 +899000 ekin = 10.9996054556735 | erot = 7.41455173571792 | epot = -68.9284318100301 | etot = -50.5142746186387 +900000 ekin = 10.6922844699407 | erot = 7.50755561904315 | epot = -68.7141147070732 | etot = -50.5142746180894 +901000 ekin = 10.35349883072 | erot = 7.60938036319051 | epot = -68.4771538113222 | etot = -50.5142746174117 +902000 ekin = 9.99993129220852 | erot = 7.71616133838586 | epot = -68.230367246768 | etot = -50.5142746161736 +903000 ekin = 9.65023529508671 | erot = 7.82867685331976 | epot = -67.993186763613 | etot = -50.5142746152065 +904000 ekin = 9.31666090716459 | erot = 7.95055248579698 | epot = -67.7814880061039 | etot = -50.5142746131423 +905000 ekin = 9.0151678621596 | erot = 8.09317176469393 | epot = -67.6226142378532 | etot = -50.5142746109997 +906000 ekin = 8.76163371707794 | erot = 8.2719343604388 | epot = -67.5478426867262 | etot = -50.5142746092094 +907000 ekin = 8.56717238120394 | erot = 8.50112591573178 | epot = -67.5825729050883 | etot = -50.5142746081525 +908000 ekin = 8.43684994935758 | erot = 8.78986433043559 | epot = -67.7409888878113 | etot = -50.5142746080181 +909000 ekin = 8.36965149841051 | erot = 9.13947702237007 | epot = -68.023403129548 | etot = -50.5142746087674 +910000 ekin = 8.35959079236633 | erot = 9.54304734377732 | epot = -68.4169127463195 | etot = -50.5142746101759 +911000 ekin = 8.39748118919755 | erot = 9.98695611158263 | epot = -68.8987119127118 | etot = -50.5142746119316 +912000 ekin = 8.47277548197648 | erot = 10.4536385185282 | epot = -69.4406886142433 | etot = -50.5142746137387 +913000 ekin = 8.57499585907974 | erot = 10.9245819662903 | epot = -70.0138524407615 | etot = -50.5142746153915 +914000 ekin = 8.69450482131378 | erot = 11.3827140797361 | epot = -70.5914935178566 | etot = -50.5142746168067 +915000 ekin = 8.82261764862321 | erot = 11.8136624664793 | epot = -71.1505547331184 | etot = -50.5142746180158 +916000 ekin = 8.95125831589976 | erot = 12.2058133556082 | epot = -71.6713462906221 | etot = -50.5142746191141 +917000 ekin = 9.07247170867912 | erot = 12.5495353190533 | epot = -72.1362816479271 | etot = -50.5142746201948 +918000 ekin = 9.17798133023756 | erot = 12.8359656974201 | epot = -72.5282216495854 | etot = -50.5142746219277 +919000 ekin = 9.25795352546051 | erot = 13.0545632678408 | epot = -72.8267914162994 | etot = -50.5142746229981 +920000 ekin = 9.30352764338632 | erot = 13.1980045147827 | epot = -73.0158067819257 | etot = -50.5142746237567 +921000 ekin = 9.30791573962823 | erot = 13.2627586618328 | epot = -73.0849490254401 | etot = -50.514274623979 +922000 ekin = 9.26738318948614 | erot = 13.2504193014238 | epot = -73.032077114381 | etot = -50.5142746234711 +923000 ekin = 9.18225083008032 | erot = 13.1693406239091 | epot = -72.8658660761382 | etot = -50.5142746221487 +924000 ekin = 9.05737763949209 | erot = 13.0352596729487 | epot = -72.6069119325172 | etot = -50.5142746200764 +925000 ekin = 8.9019737971623 | erot = 12.8704449082219 | epot = -72.2866933228554 | etot = -50.5142746174712 +926000 ekin = 8.72875558940198 | erot = 12.7013413967699 | epot = -71.9443716008292 | etot = -50.5142746146573 +927000 ekin = 8.55261219797572 | erot = 12.5551881314088 | epot = -71.6220749413678 | etot = -50.5142746119833 +928000 ekin = 8.38906191378869 | erot = 12.4564414993112 | epot = -71.3597780228518 | etot = -50.5142746097519 +929000 ekin = 8.25278751339911 | erot = 12.4238691104623 | epot = -71.1909312320144 | etot = -50.514274608153 +930000 ekin = 8.15644947625578 | erot = 12.4688675851981 | epot = -71.1395916687183 | etot = -50.5142746072644 +931000 ekin = 8.10980872696185 | erot = 12.5950716572825 | epot = -71.2191549913328 | etot = -50.5142746070885 +932000 ekin = 8.11905369607804 | erot = 12.798887909906 | epot = -71.4322162135849 | etot = -50.5142746076009 +933000 ekin = 8.18618804315994 | erot = 13.0703703777546 | epot = -71.7708330297116 | etot = -50.5142746087971 +934000 ekin = 8.30844961717604 | erot = 13.3939295435153 | epot = -72.2166537713761 | etot = -50.5142746106847 +935000 ekin = 8.47804287614392 | erot = 13.7488706059568 | epot = -72.7411880950829 | etot = -50.5142746129822 +936000 ekin = 8.68285566577444 | erot = 14.1118670755527 | epot = -73.3089973575654 | etot = -50.5142746162383 +937000 ekin = 8.90506344747224 | erot = 14.4532746108157 | epot = -73.8726126780738 | etot = -50.5142746197859 +938000 ekin = 9.12528575776321 | erot = 14.7395572148671 | epot = -74.3791175957916 | etot = -50.5142746231613 +939000 ekin = 9.32644769073843 | erot = 14.9376224441143 | epot = -74.7783447607136 | etot = -50.5142746258609 +940000 ekin = 9.49679607415025 | erot = 15.0191372957794 | epot = -75.0302079974043 | etot = -50.5142746274746 +941000 ekin = 9.63181347023634 | erot = 14.9646422015579 | epot = -75.1107302995734 | etot = -50.5142746277791 +942000 ekin = 9.7345970246142 | erot = 14.7665169184874 | epot = -75.0153885698704 | etot = -50.5142746267687 +943000 ekin = 9.81477003771735 | erot = 14.4302129134903 | epot = -74.7592575758434 | etot = -50.5142746246357 +944000 ekin = 9.88637843640376 | erot = 13.9736039565668 | epot = -74.3742570146764 | etot = -50.5142746217059 +945000 ekin = 9.96538785515584 | erot = 13.4246663205069 | epot = -73.904328794037 | etot = -50.5142746183743 +946000 ekin = 10.0624285977662 | erot = 12.8170998514953 | epot = -73.3938030653477 | etot = -50.5142746160863 +947000 ekin = 10.1824129637518 | erot = 12.1848373687087 | epot = -72.8815249460169 | etot = -50.5142746135564 +948000 ekin = 10.3307952063298 | erot = 11.5602780907907 | epot = -72.4053479087765 | etot = -50.5142746116561 +949000 ekin = 10.5091608692846 | erot = 10.9707033403524 | epot = -71.9941388200363 | etot = -50.5142746103993 +950000 ekin = 10.7157185619705 | erot = 10.436392829731 | epot = -71.6663860014586 | etot = -50.5142746097572 +951000 ekin = 10.9461026016796 | erot = 9.97090696794874 | epot = -71.4312841792187 | etot = -50.5142746095904 +952000 ekin = 11.1944034263847 | erot = 9.58208330477752 | epot = -71.2907613408679 | etot = -50.5142746097057 +953000 ekin = 11.4542745285081 | erot = 9.27371614288968 | epot = -71.2422652813336 | etot = -50.5142746099358 +954000 ekin = 11.7197914421063 | erot = 9.04716566656764 | epot = -71.2812317188749 | etot = -50.5142746102009 +955000 ekin = 11.985807578237 | erot = 8.90221043238509 | epot = -71.4022926211614 | etot = -50.5142746105393 +956000 ekin = 12.2477526012259 | erot = 8.83681504684861 | epot = -71.5988422591496 | etot = -50.5142746110751 +957000 ekin = 12.5001620855863 | erot = 8.84602022701713 | epot = -71.8604569247853 | etot = -50.5142746121818 +958000 ekin = 12.7364419158141 | erot = 8.92025316556045 | epot = -72.1709696949275 | etot = -50.5142746135529 +959000 ekin = 12.9499558171104 | erot = 9.04468571433305 | epot = -72.5089161466905 | etot = -50.514274615247 +960000 ekin = 13.1339945045842 | erot = 9.20006474951547 | epot = -72.8483338711111 | etot = -50.5142746170115 +961000 ekin = 13.2830442059634 | erot = 9.36494740346933 | epot = -73.1622662279336 | etot = -50.5142746185009 +962000 ekin = 13.3943598106719 | erot = 9.51904370684229 | epot = -73.4276781368892 | etot = -50.514274619375 +963000 ekin = 13.4693004785333 | erot = 9.6466908834904 | epot = -73.6302659815043 | etot = -50.5142746194805 +964000 ekin = 13.5138667495702 | erot = 9.73885319426343 | epot = -73.7669945625517 | etot = -50.5142746187181 +965000 ekin = 13.5381869822929 | erot = 9.79431086345277 | epot = -73.8467724630306 | etot = -50.514274617285 +966000 ekin = 13.5561247348925 | erot = 9.81745627086625 | epot = -73.8878556215536 | etot = -50.5142746157949 +967000 ekin = 13.5791884002218 | erot = 9.81700827652725 | epot = -73.9104712911705 | etot = -50.5142746144214 +968000 ekin = 13.6156774161998 | erot = 9.80283527457497 | epot = -73.9327873043165 | etot = -50.5142746135418 +969000 ekin = 13.6696213239404 | erot = 9.78235769607308 | epot = -73.9662536334078 | etot = -50.5142746133943 +970000 ekin = 13.7395769125834 | erot = 9.75809430136155 | epot = -74.0119458280989 | etot = -50.514274614154 +971000 ekin = 13.8188233688189 | erot = 9.72517183373113 | epot = -74.0582698180677 | etot = -50.5142746155177 +972000 ekin = 13.8945737117847 | erot = 9.67630144621188 | epot = -74.0851497751246 | etot = -50.514274617128 +973000 ekin = 13.9510636746107 | erot = 9.60403058377153 | epot = -74.0693688769437 | etot = -50.5142746185615 +974000 ekin = 13.9725505850026 | erot = 9.50361383005942 | epot = -73.990439034536 | etot = -50.514274619474 +975000 ekin = 13.9459468249009 | erot = 9.37533024549605 | epot = -73.8355516900994 | etot = -50.5142746197025 +976000 ekin = 13.8626234187874 | erot = 9.22504260860028 | epot = -73.6019406466906 | etot = -50.514274619303 +977000 ekin = 13.7190808966933 | erot = 9.06288466716476 | epot = -73.2962401823334 | etot = -50.5142746184753 +978000 ekin = 13.5166571665429 | erot = 8.90088911562056 | epot = -72.9318208995972 | etot = -50.5142746174337 +979000 ekin = 13.2607650056573 | erot = 8.75083051915402 | epot = -72.5258701411063 | etot = -50.5142746162949 +980000 ekin = 12.9601438447104 | erot = 8.62327601862834 | epot = -72.0976944783913 | etot = -50.5142746150525 +981000 ekin = 12.6263377401163 | erot = 8.52805592036694 | epot = -71.6686682741084 | etot = -50.5142746136252 +982000 ekin = 12.2732923453016 | erot = 8.47560645870777 | epot = -71.2631734159473 | etot = -50.5142746119379 +983000 ekin = 11.9168085654428 | erot = 8.47829635029741 | epot = -70.9093795257357 | etot = -50.5142746099954 +984000 ekin = 11.5736514704685 | erot = 8.55096975128897 | epot = -70.6388958296694 | etot = -50.5142746079119 +985000 ekin = 11.260336157805 | erot = 8.7102581792731 | epot = -70.4848689429876 | etot = -50.5142746059095 +986000 ekin = 10.9917013457341 | erot = 8.97258068370089 | epot = -70.4785566337324 | etot = -50.5142746042974 +987000 ekin = 10.7795065325224 | erot = 9.35090018037428 | epot = -70.6446813163389 | etot = -50.5142746034422 +988000 ekin = 10.6312152805991 | erot = 9.85057203707997 | epot = -70.9960619213865 | etot = -50.5142746037075 +989000 ekin = 10.5490976147615 | erot = 10.4650086574291 | epot = -71.5283808775621 | etot = -50.5142746053715 +990000 ekin = 10.5298658629642 | erot = 11.172318985671 | epot = -72.216459457117 | etot = -50.5142746084818 +991000 ekin = 10.5651233193796 | erot = 11.9345717218314 | epot = -73.0139696539284 | etot = -50.5142746127174 +992000 ekin = 10.6428905939733 | erot = 12.7012555801191 | epot = -73.8584207914381 | etot = -50.5142746173457 +993000 ekin = 10.7501909020635 | erot = 13.4173760270567 | epot = -74.6818415505024 | etot = -50.5142746213823 +994000 ekin = 10.8760849479378 | erot = 14.034452679583 | epot = -75.4248122514733 | etot = -50.5142746239525 +995000 ekin = 11.014003549658 | erot = 14.5205029285366 | epot = -76.0487811028824 | etot = -50.5142746246879 +996000 ekin = 11.1622832137205 | erot = 14.8647830970565 | epot = -76.5413409346542 | etot = -50.5142746238772 +997000 ekin = 11.3226561298868 | erot = 15.0754558509346 | epot = -76.9123866030921 | etot = -50.5142746222707 +998000 ekin = 11.4975426711617 | erot = 15.1719516024432 | epot = -77.1837688942903 | etot = -50.5142746206854 +999000 ekin = 11.6875167360703 | erot = 15.1760730283588 | epot = -77.3778643840911 | etot = -50.5142746196621 +1000000 ekin = 11.8899772625222 | erot = 15.1055556567953 | epot = -77.5098075386556 | etot = -50.5142746193381 + 1000000 443.20455 -80.663303 3.1534956 -65.61983 -0.0074359672 39304000 +Loop time of 11.0539 on 1 procs for 1000000 steps with 10 atoms + +Performance: 133.346 ns/day, 0.180 hours/ns, 90466.136 timesteps/s, 904.661 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.8106 | 8.8106 | 8.8106 | 0.0 | 79.71 +Bond | 0.45112 | 0.45112 | 0.45112 | 0.0 | 4.08 +Neigh | 0.005589 | 0.005589 | 0.005589 | 0.0 | 0.05 +Comm | 0.24664 | 0.24664 | 0.24664 | 0.0 | 2.23 +Output | 0.12442 | 0.12442 | 0.12442 | 0.0 | 1.13 +Modify | 1.1263 | 1.1263 | 1.1263 | 0.0 | 10.19 +Other | | 0.2892 | | | 2.62 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 1.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 new file mode 100644 index 0000000000..9a582267b8 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/log.19May24.duplex1.g++.4 @@ -0,0 +1,1118 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + scanning bonds ... + 1 = max bonds/atom + 10 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 8 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 10 settings made for mass +10 atoms in group all +Reading oxdna potential (fene) file oxdna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 2 = max # of 1-2 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxdna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxdna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.64003240988628 (src/comm.cpp:739) +0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.9029330618621 | etot = -50.5142754103311 +Per MPI rank memory allocation (min/avg/max) = 7.451 | 7.452 | 7.453 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 246.27432 -80.289462 6.3865285 -67.29606 -0.044626926 39304000 +1000 ekin = 6.41540831684956 | erot = 17.3249788985168 | epot = -74.2546626270297 | etot = -50.5142754116634 +2000 ekin = 6.27991122577835 | erot = 17.8454504610745 | epot = -74.6396371002369 | etot = -50.514275413384 +3000 ekin = 6.20398291945338 | erot = 18.3140766039219 | epot = -75.0323349385591 | etot = -50.5142754151838 +4000 ekin = 6.18636199767566 | erot = 18.7040547099769 | epot = -75.4046921244024 | etot = -50.5142754167498 +5000 ekin = 6.22215732158458 | erot = 18.9942188143056 | epot = -75.7306515537709 | etot = -50.5142754178807 +6000 ekin = 6.30420734178858 | erot = 19.1708709879918 | epot = -75.9893537482967 | etot = -50.5142754185163 +7000 ekin = 6.4241349103898 | erot = 19.2280244216477 | epot = -76.1664347507275 | etot = -50.51427541869 +8000 ekin = 6.57305019042805 | erot = 19.1666743693583 | epot = -76.2539999782602 | etot = -50.5142754184739 +9000 ekin = 6.74208660925288 | erot = 18.9937209190121 | epot = -76.250082946157 | etot = -50.514275417892 +10000 ekin = 6.92290866428223 | erot = 18.7212338885033 | epot = -76.1584179697745 | etot = -50.514275416989 +11000 ekin = 7.10814925172364 | erot = 18.3654806858375 | epot = -75.9879053534118 | etot = -50.5142754158506 +12000 ekin = 7.29164020767367 | erot = 17.9454168333354 | epot = -75.7513324556475 | etot = -50.5142754146384 +13000 ekin = 7.46835372796753 | erot = 17.4806722087765 | epot = -75.463301350236 | etot = -50.514275413492 +14000 ekin = 7.63410684865866 | erot = 16.9894852695674 | epot = -75.1378675308065 | etot = -50.5142754125804 +15000 ekin = 7.78518315371966 | erot = 16.4873283506083 | epot = -74.7867869161468 | etot = -50.5142754118188 +16000 ekin = 7.9180489561805 | erot = 15.9866370289743 | epot = -74.4189613960958 | etot = -50.514275410941 +17000 ekin = 8.02929115913949 | erot = 15.4954883395909 | epot = -74.0390549098709 | etot = -50.5142754111405 +18000 ekin = 8.11580274929282 | erot = 15.016179514802 | epot = -73.646257675632 | etot = -50.5142754115371 +19000 ekin = 8.17521064581969 | erot = 14.5455007220264 | epot = -73.2349867798163 | etot = -50.5142754119702 +20000 ekin = 8.20646553317788 | erot = 14.0791106720693 | epot = -72.7998516175191 | etot = -50.5142754122719 +21000 ekin = 8.210504997477 | erot = 13.6133776866129 | epot = -72.3381580963801 | etot = -50.5142754122902 +22000 ekin = 8.19089628972989 | erot = 13.1469621627642 | epot = -71.8521338644047 | etot = -50.5142754119106 +23000 ekin = 8.15436625402569 | erot = 12.6819076192472 | epot = -71.3505492843443 | etot = -50.5142754110714 +24000 ekin = 8.11112226003192 | erot = 12.2241028664329 | epot = -70.849500536239 | etot = -50.5142754097742 +25000 ekin = 8.0748389856222 | erot = 11.7830774890271 | epot = -70.3721918827457 | etot = -50.5142754080964 +26000 ekin = 8.06214574493372 | erot = 11.3711691532405 | epot = -69.9475903043491 | etot = -50.5142754061749 +27000 ekin = 8.09157304392403 | erot = 11.0021655564051 | epot = -69.6080140045727 | etot = -50.5142754042436 +28000 ekin = 8.1816091552257 | erot = 10.6895124998223 | epot = -69.3853970576618 | etot = -50.5142754026138 +29000 ekin = 8.34799192749725 | erot = 10.4442109367346 | epot = -69.306478265872 | etot = -50.5142754016401 +30000 ekin = 8.60050901552075 | erot = 10.2725968652597 | epot = -69.3873812824487 | etot = -50.5142754016683 +31000 ekin = 8.93993736466309 | erot = 10.1743202831913 | epot = -69.6285330507847 | etot = -50.5142754029304 +32000 ekin = 9.35601638498826 | erot = 10.1409979548438 | epot = -70.0112897452869 | etot = -50.5142754054548 +33000 ekin = 9.82730889560409 | erot = 10.1573088046849 | epot = -70.4988931092342 | etot = -50.5142754089452 +34000 ekin = 10.3233617248876 | erot = 10.201770188909 | epot = -71.0394073268399 | etot = -50.5142754130433 +35000 ekin = 10.809056119043 | erot = 10.2472649264777 | epot = -71.5705964624701 | etot = -50.5142754169493 +36000 ekin = 11.249914122838 | erot = 10.2681203532659 | epot = -72.0323098961308 | etot = -50.5142754200268 +37000 ekin = 11.6169651147158 | erot = 10.244630362473 | epot = -72.3758708990405 | etot = -50.5142754218516 +38000 ekin = 11.8900149081463 | erot = 10.1661461993865 | epot = -72.5704365298436 | etot = -50.5142754223108 +39000 ekin = 12.0587831385564 | erot = 10.0319213337585 | epot = -72.6049798938924 | etot = -50.5142754215774 +40000 ekin = 12.1221423965446 | erot = 9.84972970547109 | epot = -72.4861475220151 | etot = -50.5142754199994 +41000 ekin = 12.0861841074643 | erot = 9.6330625802473 | epot = -72.2335221056765 | etot = -50.5142754179649 +42000 ekin = 11.9619003024196 | erot = 9.39799829870681 | epot = -71.8741740169304 | etot = -50.514275415804 +43000 ekin = 11.7630285569638 | erot = 9.16060997815271 | epot = -71.4379139488624 | etot = -50.5142754137459 +44000 ekin = 11.5042972043481 | erot = 8.93525280143089 | epot = -70.9538254179095 | etot = -50.5142754121305 +45000 ekin = 11.2001042846024 | erot = 8.73270158680058 | epot = -70.4470812820302 | etot = -50.5142754106272 +46000 ekin = 10.8635866168478 | erot = 8.56191440586752 | epot = -69.9397764321244 | etot = -50.5142754094091 +47000 ekin = 10.506042654143 | erot = 8.43032536515512 | epot = -69.4506434277693 | etot = -50.5142754084712 +48000 ekin = 10.1367333285096 | erot = 8.34379512278126 | epot = -68.9948038590512 | etot = -50.5142754077604 +49000 ekin = 9.76306209921903 | erot = 8.30714647396204 | epot = -68.5844839803861 | etot = -50.5142754072051 +50000 ekin = 9.39110096123079 | erot = 8.32465746225152 | epot = -68.2300338302012 | etot = -50.5142754067189 +51000 ekin = 9.02637094808705 | erot = 8.40044977380951 | epot = -67.9410961281186 | etot = -50.5142754062221 +52000 ekin = 8.67472960831569 | erot = 8.53870234353558 | epot = -67.7277073575016 | etot = -50.5142754056503 +53000 ekin = 8.34318047181608 | erot = 8.74362113488822 | epot = -67.6010770116717 | etot = -50.5142754049674 +54000 ekin = 8.04040850085723 | erot = 9.01907630543207 | epot = -67.5737602105477 | etot = -50.5142754042584 +55000 ekin = 7.77685567444806 | erot = 9.36744157045945 | epot = -67.6585726485249 | etot = -50.5142754036174 +56000 ekin = 7.56421834771092 | erot = 9.78833936441787 | epot = -67.8668331153491 | etot = -50.5142754032203 +57000 ekin = 7.41438670676051 | erot = 10.2770459211361 | epot = -68.2057080311531 | etot = -50.5142754032564 +58000 ekin = 7.33802624874281 | erot = 10.8230821587548 | epot = -68.6753838113668 | etot = -50.5142754038692 +59000 ekin = 7.34316098271645 | erot = 11.4095663141997 | epot = -69.2670027020111 | etot = -50.514275405095 +60000 ekin = 7.4341300075388 | erot = 12.0137183042255 | epot = -69.9621237186179 | etot = -50.5142754068536 +61000 ekin = 7.61111888193163 | erot = 12.6084567926317 | epot = -70.7338510836134 | etot = -50.5142754090501 +62000 ekin = 7.87021275187741 | erot = 13.1643184159405 | epot = -71.5488065791708 | etot = -50.5142754113529 +63000 ekin = 8.20369524488242 | erot = 13.6538505067931 | epot = -72.3718211650938 | etot = -50.5142754134183 +64000 ekin = 8.60031282923891 | erot = 14.0539021280599 | epot = -73.1684903728601 | etot = -50.5142754155613 +65000 ekin = 9.04632694082953 | erot = 14.3452399471035 | epot = -73.9058423052434 | etot = -50.5142754173104 +66000 ekin = 9.52633841545675 | erot = 14.5163977172627 | epot = -74.5570115512606 | etot = -50.5142754185412 +67000 ekin = 10.0239662909343 | erot = 14.5650853618121 | epot = -75.1033270719445 | etot = -50.5142754191981 +68000 ekin = 10.522376965109 | erot = 14.4984989976628 | epot = -75.5351513820892 | etot = -50.5142754193175 +69000 ekin = 11.0045882552163 | erot = 14.3324567229673 | epot = -75.8513203972085 | etot = -50.5142754190249 +70000 ekin = 11.4535533147697 | erot = 14.0893789066283 | epot = -76.0572076399118 | etot = -50.5142754185137 +71000 ekin = 11.8521538801888 | erot = 13.7954213090599 | epot = -76.1618506069774 | etot = -50.5142754177287 +72000 ekin = 12.1833321321126 | erot = 13.477970603226 | epot = -76.1755781528756 | etot = -50.514275417537 +73000 ekin = 12.4276815038076 | erot = 13.1602120049098 | epot = -76.1021689263877 | etot = -50.5142754176703 +74000 ekin = 12.5675503165858 | erot = 12.8593249179885 | epot = -75.9411506526192 | etot = -50.5142754180449 +75000 ekin = 12.5880722472028 | erot = 12.5864734132395 | epot = -75.6888210788983 | etot = -50.514275418456 +76000 ekin = 12.4791879307471 | erot = 12.3474886698862 | epot = -75.34095201925 | etot = -50.5142754186168 +77000 ekin = 12.2380594263604 | erot = 12.144566415658 | epot = -74.8969012602677 | etot = -50.5142754182493 +78000 ekin = 11.8710909455364 | erot = 11.9782430722432 | epot = -74.3636094349585 | etot = -50.5142754171789 +79000 ekin = 11.3949317822826 | erot = 11.84887925342 | epot = -73.7580864511053 | etot = -50.5142754154027 +80000 ekin = 10.8360121848374 | erot = 11.7571641077332 | epot = -73.1074517056643 | etot = -50.5142754130937 +81000 ekin = 10.2285029505798 | erot = 11.7036410573964 | epot = -72.4464194185294 | etot = -50.5142754105532 +82000 ekin = 9.61095186500213 | erot = 11.6876732074566 | epot = -71.8129004805938 | etot = -50.5142754081351 +83000 ekin = 9.02210953811349 | erot = 11.7064078446962 | epot = -71.242792788983 | etot = -50.5142754061733 +84000 ekin = 8.49658156957016 | erot = 11.7541576431601 | epot = -70.7650146176605 | etot = -50.5142754049302 +85000 ekin = 8.06096889575964 | erot = 11.8223883028468 | epot = -70.3976326031568 | etot = -50.5142754045504 +86000 ekin = 7.73111762512716 | erot = 11.9003213122135 | epot = -70.1457143423862 | etot = -50.5142754050455 +87000 ekin = 7.51095945896828 | erot = 11.9760199352957 | epot = -70.0012548008799 | etot = -50.514275406616 +88000 ekin = 7.39125161739554 | erot = 12.0367692288882 | epot = -69.9422962547364 | etot = -50.5142754084527 +89000 ekin = 7.35291960067921 | erot = 12.0715131146574 | epot = -69.9387081257094 | etot = -50.5142754103727 +90000 ekin = 7.3729215274092 | erot = 12.0742094418155 | epot = -69.961406381238 | etot = -50.5142754120133 +91000 ekin = 7.4267722576974 | erot = 12.0445134023044 | epot = -69.9855610731056 | etot = -50.5142754131038 +92000 ekin = 7.49195579980787 | erot = 11.9883651963209 | epot = -69.9945964096583 | etot = -50.5142754135295 +93000 ekin = 7.5503081081974 | erot = 11.9173535388122 | epot = -69.9819370603462 | etot = -50.5142754133367 +94000 ekin = 7.58924049100697 | erot = 11.8468330690197 | epot = -69.9503489726999 | etot = -50.5142754126733 +95000 ekin = 7.60200252044838 | erot = 11.7936183338064 | epot = -69.9098962660036 | etot = -50.5142754117489 +96000 ekin = 7.58730388646369 | erot = 11.77323103503 | epot = -69.8748103322621 | etot = -50.5142754107683 +97000 ekin = 7.54854000456031 | erot = 11.7975124404608 | epot = -69.8603278549306 | etot = -50.5142754099095 +98000 ekin = 7.49272694028264 | erot = 11.872919668758 | epot = -69.87992201836 | etot = -50.5142754093194 +99000 ekin = 7.42914947570204 | erot = 11.9995813313717 | epot = -69.9430062161896 | etot = -50.5142754091159 +100000 ekin = 7.36773967938537 | erot = 12.1710710801644 | epot = -70.053086168939 | etot = -50.5142754093892 +101000 ekin = 7.3173239708405 | erot = 12.3748173436283 | epot = -70.2064167246514 | etot = -50.5142754101825 +102000 ekin = 7.2840363832501 | erot = 12.593109795725 | epot = -70.3914215904381 | etot = -50.514275411463 +103000 ekin = 7.27028672218553 | erot = 12.8047065613068 | epot = -70.5892686965911 | etot = -50.5142754130988 +104000 ekin = 7.27461582345199 | erot = 12.9870305824868 | epot = -70.7759218207938 | etot = -50.5142754148549 +105000 ekin = 7.29256428498991 | erot = 13.1188507799835 | epot = -70.9256904813974 | etot = -50.514275416424 +106000 ekin = 7.31837884124412 | erot = 13.183170708698 | epot = -71.0158249674247 | etot = -50.5142754174826 +107000 ekin = 7.3471237151123 | erot = 13.169898927461 | epot = -71.0312980603379 | etot = -50.5142754177645 +108000 ekin = 7.37665826766646 | erot = 13.0778272245807 | epot = -70.9687609093646 | etot = -50.5142754171175 +109000 ekin = 7.40901890869153 | erot = 12.9155349189492 | epot = -70.8388292431735 | etot = -50.5142754155327 +110000 ekin = 7.45094132862704 | erot = 12.7010355373246 | epot = -70.6662522790932 | etot = -50.5142754131415 +111000 ekin = 7.51347081219303 | erot = 12.4602014961901 | epot = -70.4879477185801 | etot = -50.5142754101971 +112000 ekin = 7.61074849763162 | erot = 12.2241598717142 | epot = -70.3491837763871 | etot = -50.5142754070413 +113000 ekin = 7.75811427376732 | erot = 12.0259242572136 | epot = -70.2983139350622 | etot = -50.5142754040813 +114000 ekin = 7.96968357180692 | erot = 11.8965473949297 | epot = -70.3805063684924 | etot = -50.5142754017558 +115000 ekin = 8.25649742679491 | erot = 11.8610413387419 | epot = -70.6318141648425 | etot = -50.5142753993057 +116000 ekin = 8.62901108799855 | erot = 11.9338020389727 | epot = -71.077088526737 | etot = -50.5142753997658 +117000 ekin = 9.07979306129298 | erot = 12.1168310649588 | epot = -71.7108995279887 | etot = -50.5142754017369 +118000 ekin = 9.58966909202019 | erot = 12.3984864178243 | epot = -72.5024309149993 | etot = -50.5142754051548 +119000 ekin = 10.1306989356931 | erot = 12.7538188996423 | epot = -73.3987932450655 | etot = -50.5142754097302 +120000 ekin = 10.6681502559759 | erot = 13.1469968867666 | epot = -74.3294225577248 | etot = -50.5142754149823 +121000 ekin = 11.1636445520065 | erot = 13.535473044617 | epot = -75.2133930169258 | etot = -50.5142754203023 +122000 ekin = 11.5789797549587 | erot = 13.8753321908118 | epot = -75.9685873708276 | etot = -50.5142754250571 +123000 ekin = 11.8800282928175 | erot = 14.1269962436829 | epot = -76.521299965185 | etot = -50.5142754286847 +124000 ekin = 12.040150051494 | erot = 14.2603474738973 | epot = -76.8147729561726 | etot = -50.5142754307813 +125000 ekin = 12.0426917567894 | erot = 14.2584040043201 | epot = -76.8153711922698 | etot = -50.5142754311602 +126000 ekin = 11.8823151169307 | erot = 14.1189492121665 | epot = -76.5155397589617 | etot = -50.5142754298644 +127000 ekin = 11.5650853952459 | erot = 13.8539357927778 | epot = -75.9332966151645 | etot = -50.5142754271407 +128000 ekin = 11.1074426377014 | erot = 13.4869506143891 | epot = -75.1086686754623 | etot = -50.5142754233718 +129000 ekin = 10.5343384717438 | erot = 13.0494015453618 | epot = -74.0980154361011 | etot = -50.5142754189956 +130000 ekin = 9.87690872398553 | erot = 12.576259576003 | epot = -72.9674437144188 | etot = -50.5142754144302 +131000 ekin = 9.17004712473897 | erot = 12.1021279223491 | epot = -71.7864504571086 | etot = -50.5142754100205 +132000 ekin = 8.45013853633907 | erot = 11.6581576779304 | epot = -70.6225716202886 | etot = -50.5142754060192 +133000 ekin = 7.75306702335383 | erot = 11.2700074960012 | epot = -69.5373499219523 | etot = -50.5142754025972 +134000 ekin = 7.11230829825862 | erot = 10.9564870021566 | epot = -68.5830707008209 | etot = -50.5142754004056 +135000 ekin = 6.55612439193876 | erot = 10.7277682649143 | epot = -67.7981680553211 | etot = -50.5142753984681 +136000 ekin = 6.10819187149973 | erot = 10.5892176988539 | epot = -67.211684967683 | etot = -50.5142753973294 +137000 ekin = 5.78608197421766 | erot = 10.5405205028491 | epot = -66.8408778740874 | etot = -50.5142753970207 +138000 ekin = 5.60007006615214 | erot = 10.575791335008 | epot = -66.6901367986829 | etot = -50.5142753975228 +139000 ekin = 5.55268795111655 | erot = 10.6843332994606 | epot = -66.751296649329 | etot = -50.5142753987518 +140000 ekin = 5.63899580381936 | erot = 10.8516980543454 | epot = -67.00496925871 | etot = -50.5142754005452 +141000 ekin = 5.84764919447641 | erot = 11.0611136462022 | epot = -67.4230382433494 | etot = -50.5142754026708 +142000 ekin = 6.16264005598841 | erot = 11.2952393652931 | epot = -67.9721548261423 | etot = -50.5142754048608 +143000 ekin = 6.56539680065064 | erot = 11.5380449116312 | epot = -68.6177171191527 | etot = -50.5142754068709 +144000 ekin = 7.03681705533687 | erot = 11.7764583665001 | epot = -69.3275508303693 | etot = -50.5142754085323 +145000 ekin = 7.55883117515936 | erot = 12.0018872087092 | epot = -70.074993793568 | etot = -50.5142754096994 +146000 ekin = 8.11525467293437 | erot = 12.2097777634791 | epot = -70.8393078470414 | etot = -50.5142754106279 +147000 ekin = 8.69187535303815 | erot = 12.3979831782877 | epot = -71.604133942692 | etot = -50.5142754113661 +148000 ekin = 9.27596343938009 | erot = 12.5659623821079 | epot = -72.3562012335829 | etot = -50.5142754120949 +149000 ekin = 9.85549786713835 | erot = 12.7129927814329 | epot = -73.0827660615442 | etot = -50.5142754129729 +150000 ekin = 10.418396768649 | erot = 12.8366697845745 | epot = -73.769341967324 | etot = -50.5142754141005 +151000 ekin = 10.9519669544071 | erot = 12.9320291475711 | epot = -74.3982715174723 | etot = -50.5142754154942 +152000 ekin = 11.4426825170492 | erot = 12.9914579844155 | epot = -74.9484159185624 | etot = -50.5142754170976 +153000 ekin = 11.876317648688 | erot = 13.0054164817443 | epot = -75.3960095492288 | etot = -50.5142754187965 +154000 ekin = 12.2384007603461 | erot = 12.9636415213673 | epot = -75.7163177021576 | etot = -50.5142754204442 +155000 ekin = 12.5149348410733 | erot = 12.8565997645001 | epot = -75.8858100274551 | etot = -50.5142754218817 +156000 ekin = 12.6933342582482 | erot = 12.6769330808811 | epot = -75.8845427620791 | etot = -50.5142754229498 +157000 ekin = 12.7635394773922 | erot = 12.4207265619602 | epot = -75.6985414628484 | etot = -50.514275423496 +158000 ekin = 12.7192609300225 | erot = 12.0885427176416 | epot = -75.3220790710407 | etot = -50.5142754233766 +159000 ekin = 12.5592455089091 | erot = 11.6862409532771 | epot = -74.7597618846584 | etot = -50.5142754224722 +160000 ekin = 12.288354457994 | erot = 11.2255943810305 | epot = -74.0282242597334 | etot = -50.5142754207088 +161000 ekin = 11.9181388689072 | erot = 10.7246248575609 | epot = -73.1570391445684 | etot = -50.5142754181004 +162000 ekin = 11.4665846354836 | erot = 10.2074983581298 | epot = -72.1883584083817 | etot = -50.5142754147683 +163000 ekin = 10.9568419276688 | erot = 9.70380592719131 | epot = -71.1749232658142 | etot = -50.5142754109541 +164000 ekin = 10.415038281725 | erot = 9.24702033764179 | epot = -70.1763340263581 | etot = -50.5142754069913 +165000 ekin = 9.86757905055464 | erot = 8.87218491764896 | epot = -69.254039371451 | etot = -50.5142754032474 +166000 ekin = 9.33851143760975 | erot = 8.6130347778522 | epot = -68.4658216155254 | etot = -50.5142754000635 +167000 ekin = 8.84748730504085 | erot = 8.49893907243694 | epot = -67.8607017751746 | etot = -50.5142753976968 +168000 ekin = 8.40864571542269 | erot = 8.55215074312135 | epot = -67.4750718548298 | etot = -50.5142753962858 +169000 ekin = 8.03045700864842 | erot = 8.78581375895569 | epot = -67.3305461634548 | etot = -50.5142753958506 +170000 ekin = 7.71636101684918 | erot = 9.20299038162971 | epot = -67.4336267947997 | etot = -50.5142753963208 +171000 ekin = 7.46715080109723 | erot = 9.79683187833268 | epot = -67.77825807604 | etot = -50.5142753966101 +172000 ekin = 7.28585658179886 | erot = 10.5506327822701 | epot = -68.3507647629954 | etot = -50.5142753989265 +173000 ekin = 7.16416011926273 | erot = 11.4382460333911 | epot = -69.1166815543033 | etot = -50.5142754016495 +174000 ekin = 7.09132968419416 | erot = 12.4279054681619 | epot = -70.0335105569907 | etot = -50.5142754046347 +175000 ekin = 7.05634491974703 | erot = 13.4842000875638 | epot = -71.0548204150808 | etot = -50.51427540777 +176000 ekin = 7.04815622786012 | erot = 14.5697180480002 | epot = -72.1321496868147 | etot = -50.5142754109544 +177000 ekin = 7.05589089928332 | erot = 15.6465151520296 | epot = -73.2166814653926 | etot = -50.5142754140797 +178000 ekin = 7.06870996384048 | erot = 16.6778391096179 | epot = -74.2608244904897 | etot = -50.5142754170313 +179000 ekin = 7.07565875636352 | erot = 17.6303035880064 | epot = -75.2202377640034 | etot = -50.5142754196335 +180000 ekin = 7.06640718471778 | erot = 18.475580236099 | epot = -76.0562628425591 | etot = -50.5142754217424 +181000 ekin = 7.03211004009704 | erot = 19.1916515774748 | epot = -76.7380370407789 | etot = -50.5142754232071 +182000 ekin = 6.96555336524938 | erot = 19.7646727182898 | epot = -77.2445015091219 | etot = -50.5142754255827 +183000 ekin = 6.86135102663214 | erot = 20.1806311279207 | epot = -77.5562575806635 | etot = -50.5142754261107 +184000 ekin = 6.71513119692684 | erot = 20.4321176363584 | epot = -77.6615242591428 | etot = -50.5142754258575 +185000 ekin = 6.52573507255774 | erot = 20.5251927864044 | epot = -77.5652032838376 | etot = -50.5142754248754 +186000 ekin = 6.29640349453609 | erot = 20.4725850987713 | epot = -77.2832640165641 | etot = -50.5142754232567 +187000 ekin = 6.0352483563431 | erot = 20.2918463237094 | epot = -76.8413701011687 | etot = -50.5142754211162 +188000 ekin = 5.75534624813142 | erot = 20.003513474993 | epot = -76.2731351417105 | etot = -50.5142754185861 +189000 ekin = 5.47428677235273 | erot = 19.6288299760677 | epot = -75.6173921644552 | etot = -50.5142754160348 +190000 ekin = 5.21304528645338 | erot = 19.1884702895163 | epot = -74.9157909892313 | etot = -50.5142754132617 +191000 ekin = 4.99413978963197 | erot = 18.7029827292113 | epot = -74.2113979294859 | etot = -50.5142754106427 +192000 ekin = 4.83931815322826 | erot = 18.191274780975 | epot = -73.5448683425773 | etot = -50.5142754083741 +193000 ekin = 4.76714699157977 | erot = 17.6700691054177 | epot = -72.9514915036075 | etot = -50.51427540661 +194000 ekin = 4.79094358958925 | erot = 17.1536396953267 | epot = -72.4588586903521 | etot = -50.5142754054362 +195000 ekin = 4.91743571189986 | erot = 16.6538363084239 | epot = -72.0855474251812 | etot = -50.5142754048574 +196000 ekin = 5.1463565099702 | erot = 16.1803427452281 | epot = -71.8409746600068 | etot = -50.5142754048085 +197000 ekin = 5.4709576937409 | erot = 15.741043259991 | epot = -71.7262763589156 | etot = -50.5142754051837 +198000 ekin = 5.87922858422111 | erot = 15.3423400565245 | epot = -71.7358440466092 | etot = -50.5142754058636 +199000 ekin = 6.35549663143683 | erot = 14.9892917891059 | epot = -71.8590638272886 | etot = -50.5142754067459 +200000 ekin = 6.8820758632859 | erot = 14.6855189973232 | epot = -72.081870268366 | etot = -50.514275407757 +201000 ekin = 7.44070643690184 | erot = 14.4329169816303 | epot = -72.3878988273838 | etot = -50.5142754088517 +202000 ekin = 8.01364908712578 | erot = 14.2312922771998 | epot = -72.7592167743313 | etot = -50.5142754100058 +203000 ekin = 8.58441531263517 | erot = 14.0780678440199 | epot = -73.176758567858 | etot = -50.5142754112029 +204000 ekin = 9.13819316347435 | erot = 13.9681780326677 | epot = -73.6206466085633 | etot = -50.5142754124213 +205000 ekin = 9.66205791777544 | erot = 13.8942152360292 | epot = -74.0705485674246 | etot = -50.5142754136199 +206000 ekin = 10.1450467911598 | erot = 13.8468542669147 | epot = -74.5061764728694 | etot = -50.5142754147949 +207000 ekin = 10.5781443228252 | erot = 13.8152589579854 | epot = -74.9076786967007 | etot = -50.5142754158901 +208000 ekin = 10.9541942360374 | erot = 13.7878179109787 | epot = -75.2562875638908 | etot = -50.5142754168747 +209000 ekin = 11.2677463035536 | erot = 13.7528525924388 | epot = -75.5348743137186 | etot = -50.5142754177263 +210000 ekin = 11.5148381182878 | erot = 13.6992490106657 | epot = -75.7283625473805 | etot = -50.5142754184271 +211000 ekin = 11.6927279463145 | erot = 13.617054323805 | epot = -75.8240576890846 | etot = -50.5142754189651 +212000 ekin = 11.7996107409576 | erot = 13.4980938589365 | epot = -75.8119800191655 | etot = -50.5142754192714 +213000 ekin = 11.8343576841856 | erot = 13.3367031669184 | epot = -75.6853362705999 | etot = -50.5142754194959 +214000 ekin = 11.7963237462782 | erot = 13.1291697339432 | epot = -75.4397688997533 | etot = -50.514275419532 +215000 ekin = 11.6852668694912 | erot = 12.874430284688 | epot = -75.0739725735796 | etot = -50.5142754194004 +216000 ekin = 11.5014303659838 | erot = 12.5741401329483 | epot = -74.5898459180426 | etot = -50.5142754191105 +217000 ekin = 11.2458820823737 | erot = 12.2323072888261 | epot = -73.9924647898455 | etot = -50.5142754186458 +218000 ekin = 10.9212463786256 | erot = 11.8549524898054 | epot = -73.2904742863558 | etot = -50.5142754179248 +219000 ekin = 10.532960707104 | erot = 11.4501226259861 | epot = -72.4973587498683 | etot = -50.5142754167781 +220000 ekin = 10.0910611337979 | erot = 11.0285507859445 | epot = -71.6338873347119 | etot = -50.5142754149696 +221000 ekin = 9.61219796243461 | erot = 10.6049025440457 | epot = -70.7313759187632 | etot = -50.5142754122829 +222000 ekin = 9.12115937360566 | erot = 10.1989791085933 | epot = -69.8344138908757 | etot = -50.5142754086768 +223000 ekin = 8.65086680646373 | erot = 9.83578310548002 | epot = -69.0009253163689 | etot = -50.5142754044252 +224000 ekin = 8.23994052341592 | erot = 9.54342912562408 | epot = -68.2976450491949 | etot = -50.5142754001549 +225000 ekin = 7.92770828799823 | erot = 9.34870111081389 | epot = -67.7906847955069 | etot = -50.5142753966948 +226000 ekin = 7.74769423456563 | erot = 9.27124602944927 | epot = -67.5332156588595 | etot = -50.5142753948446 +227000 ekin = 7.72151333456704 | erot = 9.31824720259694 | epot = -67.5540359321235 | etot = -50.5142753949595 +228000 ekin = 7.8550934831219 | erot = 9.4823063677855 | epot = -67.8516752474312 | etot = -50.5142753965238 +229000 ekin = 8.13704792667924 | erot = 9.74526659084824 | epot = -68.3965899178452 | etot = -50.5142754003177 +230000 ekin = 8.54211975827146 | erot = 10.0762112157472 | epot = -69.1326063789155 | etot = -50.5142754048968 +231000 ekin = 9.03730612207804 | erot = 10.4369573689899 | epot = -69.9885389005796 | etot = -50.5142754095116 +232000 ekin = 9.58655681927191 | erot = 10.7906593081327 | epot = -70.8914915409894 | etot = -50.5142754135848 +233000 ekin = 10.1548693407455 | erot = 11.1065562702293 | epot = -71.7757010277636 | etot = -50.5142754167888 +234000 ekin = 10.7108776684946 | erot = 11.3626339427593 | epot = -72.5877870303025 | etot = -50.5142754190486 +235000 ekin = 11.227991529631 | erot = 11.5461467437172 | epot = -73.2884136938095 | etot = -50.5142754204614 +236000 ekin = 11.6845296184684 | erot = 11.6525082369783 | epot = -73.8513132774546 | etot = -50.5142754220079 +237000 ekin = 12.0579257921087 | erot = 11.6840457725785 | epot = -74.256246987397 | etot = -50.5142754227097 +238000 ekin = 12.3279512217304 | erot = 11.6453539329295 | epot = -74.4875805777133 | etot = -50.5142754230534 +239000 ekin = 12.4822356739966 | erot = 11.5417603171798 | epot = -74.5382714141925 | etot = -50.5142754230161 +240000 ekin = 12.5140319304705 | erot = 11.3798400951642 | epot = -74.4081474481376 | etot = -50.5142754225029 +241000 ekin = 12.4234383523719 | erot = 11.1674085806387 | epot = -74.1051223544116 | etot = -50.514275421401 +242000 ekin = 12.2186033883425 | erot = 10.9138071750467 | epot = -73.6466859829904 | etot = -50.5142754196012 +243000 ekin = 11.9165339535847 | erot = 10.6303079140403 | epot = -73.0611172847419 | etot = -50.5142754171169 +244000 ekin = 11.5429037221883 | erot = 10.3301144758677 | epot = -72.3872936120617 | etot = -50.5142754140058 +245000 ekin = 11.1308004491742 | erot = 10.0279651152867 | epot = -71.6730409749902 | etot = -50.5142754105293 +246000 ekin = 10.7178963481095 | erot = 9.73923384809003 | epot = -70.9714056032603 | etot = -50.5142754070608 +247000 ekin = 10.3421796192255 | erot = 9.47853790668733 | epot = -70.3349929299394 | etot = -50.5142754040265 +248000 ekin = 10.0370371760671 | erot = 9.25823648339794 | epot = -69.8095490613008 | etot = -50.5142754018358 +249000 ekin = 9.82809079046689 | erot = 9.08725211025908 | epot = -69.4296183010316 | etot = -50.5142754003056 +250000 ekin = 9.7301811790438 | erot = 8.96958696148604 | epot = -69.2140435411877 | etot = -50.5142754006578 +251000 ekin = 9.73984053867505 | erot = 8.90312708508932 | epot = -69.1572430257791 | etot = -50.5142754020147 +252000 ekin = 9.84186771029651 | erot = 8.88191102821177 | epot = -69.2380541425503 | etot = -50.5142754040421 +253000 ekin = 10.0131035686047 | erot = 8.89763848171037 | epot = -69.4250174566696 | etot = -50.5142754063545 +254000 ekin = 10.2265753155538 | erot = 8.94123900967878 | epot = -69.6820897338543 | etot = -50.5142754086217 +255000 ekin = 10.4552485961449 | erot = 9.00423312864855 | epot = -69.9737571353835 | etot = -50.5142754105901 +256000 ekin = 10.6747348456466 | erot = 9.07982990112379 | epot = -70.2688401589834 | etot = -50.514275412213 +257000 ekin = 10.8646942922507 | erot = 9.16274367319122 | epot = -70.5417133788841 | etot = -50.5142754134422 +258000 ekin = 11.0093996909192 | erot = 9.24945580314207 | epot = -70.7731309083504 | etot = -50.5142754142891 +259000 ekin = 11.0977947702441 | erot = 9.33830301516425 | epot = -70.9503732001606 | etot = -50.5142754147522 +260000 ekin = 11.1234502408098 | erot = 9.42959720860747 | epot = -71.0673228642354 | etot = -50.5142754148182 +261000 ekin = 11.0846553116714 | erot = 9.52592259400152 | epot = -71.1248533201204 | etot = -50.5142754144474 +262000 ekin = 10.984638316139 | erot = 9.63253179681266 | epot = -71.1314455270241 | etot = -50.5142754140724 +263000 ekin = 10.8299323585395 | erot = 9.75337886021491 | epot = -71.0975866314619 | etot = -50.5142754127075 +264000 ekin = 10.6322589076009 | erot = 9.89661561772529 | epot = -71.043149936365 | etot = -50.5142754110388 +265000 ekin = 10.4088137866306 | erot = 10.0729935919341 | epot = -70.9960827876143 | etot = -50.5142754090497 +266000 ekin = 10.1805628465601 | erot = 10.2939584250778 | epot = -70.9887966786993 | etot = -50.5142754070614 +267000 ekin = 9.96994974150393 | erot = 10.5688816981301 | epot = -71.0531068450853 | etot = -50.5142754054513 +268000 ekin = 9.79794557249612 | erot = 10.9022495131634 | epot = -71.2144704902405 | etot = -50.514275404581 +269000 ekin = 9.68133719080967 | erot = 11.2909602515362 | epot = -71.4865728471559 | etot = -50.51427540481 +270000 ekin = 9.62864440995091 | erot = 11.7231927403034 | epot = -71.8661125564593 | etot = -50.514275406205 +271000 ekin = 9.63922421059774 | erot = 12.1783004915323 | epot = -72.3318001107749 | etot = -50.5142754086448 +272000 ekin = 9.70377142417398 | erot = 12.6284925682459 | epot = -72.8465394041799 | etot = -50.51427541176 +273000 ekin = 9.8063511269751 | erot = 13.0424803665411 | epot = -73.3631069085421 | etot = -50.5142754150259 +274000 ekin = 9.92762957285844 | erot = 13.3902097774721 | epot = -73.8321147682193 | etot = -50.5142754178888 +275000 ekin = 10.0484619807246 | erot = 13.6476466829874 | epot = -74.2103840836058 | etot = -50.5142754198938 +276000 ekin = 10.1529836986312 | erot = 13.8005799704977 | epot = -74.4678390899012 | etot = -50.5142754207723 +277000 ekin = 10.2306208739454 | erot = 13.8468297581951 | epot = -74.5917260525716 | etot = -50.5142754204311 +278000 ekin = 10.2768285154679 | erot = 13.7964170571851 | epot = -74.5875209917308 | etot = -50.5142754190778 +279000 ekin = 10.2926887337975 | erot = 13.6696245090783 | epot = -74.4765886598105 | etot = -50.5142754169347 +280000 ekin = 10.2837511614433 | erot = 13.4944463812718 | epot = -74.2924729570549 | etot = -50.5142754143399 +281000 ekin = 10.2584490696337 | erot = 13.3029884943437 | epot = -74.0757129756518 | etot = -50.5142754116744 +282000 ekin = 10.2256707145218 | erot = 13.1261764968024 | epot = -73.8661226217319 | etot = -50.5142754104077 +283000 ekin = 10.1905670824271 | erot = 12.9864505984498 | epot = -73.6912930902104 | etot = -50.5142754093336 +284000 ekin = 10.1551014927832 | erot = 12.8990344595995 | epot = -73.5684113617333 | etot = -50.5142754093506 +285000 ekin = 10.1166174221453 | erot = 12.8680165955296 | epot = -73.4989094281387 | etot = -50.5142754104637 +286000 ekin = 10.0677495873385 | erot = 12.8863469806722 | epot = -73.4683719803649 | etot = -50.5142754123541 +287000 ekin = 9.99824250893113 | erot = 12.9388664872155 | epot = -73.451384410478 | etot = -50.5142754143313 +288000 ekin = 9.89878072361279 | erot = 13.0083713387396 | epot = -73.4214274778747 | etot = -50.5142754155222 +289000 ekin = 9.76588531823301 | erot = 13.0828123958642 | epot = -73.3629731293727 | etot = -50.5142754152755 +290000 ekin = 9.60570842713546 | erot = 13.1602378251788 | epot = -73.2802216658707 | etot = -50.5142754135565 +291000 ekin = 9.43434667886679 | erot = 13.2486965863666 | epot = -73.1973186762433 | etot = -50.5142754110099 +292000 ekin = 9.27394835180298 | erot = 13.3611401460319 | epot = -73.1493639064103 | etot = -50.5142754085754 +293000 ekin = 9.14636730713516 | erot = 13.508296111862 | epot = -73.1689388261846 | etot = -50.5142754071874 +294000 ekin = 9.06768252918386 | erot = 13.6923254511167 | epot = -73.274283387418 | etot = -50.5142754071174 +295000 ekin = 9.04532028964203 | erot = 13.9047980939014 | epot = -73.4643937919253 | etot = -50.5142754083819 +296000 ekin = 9.07685514216932 | erot = 14.1273095688263 | epot = -73.7184401215834 | etot = -50.5142754105878 +297000 ekin = 9.15243484563929 | erot = 14.3349675764924 | epot = -74.0016778353859 | etot = -50.5142754132543 +298000 ekin = 9.25735642260993 | erot = 14.5009144267095 | epot = -74.272546265234 | etot = -50.5142754159145 +299000 ekin = 9.37408501219885 | erot = 14.6008610261479 | epot = -74.4892214566812 | etot = -50.5142754183345 +300000 ekin = 9.48403035595357 | erot = 14.6171008230997 | epot = -74.6154065990458 | etot = -50.5142754199925 +301000 ekin = 9.56941047833026 | erot = 14.5422411099529 | epot = -74.6259270092226 | etot = -50.5142754209395 +302000 ekin = 9.61327914963467 | erot = 14.378723713019 | epot = -74.5062782840107 | etot = -50.5142754213571 +303000 ekin = 9.60019007969869 | erot = 14.1333232517767 | epot = -74.247788754271 | etot = -50.5142754227957 +304000 ekin = 9.51663443757369 | erot = 13.8077649608907 | epot = -73.8386748218732 | etot = -50.5142754234088 +305000 ekin = 9.35052324456569 | erot = 13.4126572581527 | epot = -73.2774559257932 | etot = -50.5142754230748 +306000 ekin = 9.092386148072 | erot = 12.9580617085375 | epot = -72.5647232811115 | etot = -50.514275424502 +307000 ekin = 8.73005981828168 | erot = 12.4440345689812 | epot = -71.6883698129516 | etot = -50.5142754256887 +308000 ekin = 8.25664133386104 | erot = 11.8703174730556 | epot = -70.6412342327938 | etot = -50.5142754258772 +309000 ekin = 7.68019887870488 | erot = 11.2440321634392 | epot = -69.4385064478165 | etot = -50.5142754056724 +310000 ekin = 6.10737245374142 | erot = 10.002228414897 | epot = -66.6238758338137 | etot = -50.5142749651753 +311000 ekin = 6.50516631276161 | erot = 8.43886202715248 | epot = -65.4583031837191 | etot = -50.514274843805 +312000 ekin = 8.70116484241941 | erot = 7.89328716556354 | epot = -67.1087266850217 | etot = -50.5142746770387 +313000 ekin = 8.86124124004463 | erot = 7.60650277386486 | epot = -66.9820187089931 | etot = -50.5142746950836 +314000 ekin = 8.98375855328481 | erot = 7.42590866136671 | epot = -66.9239419073455 | etot = -50.514274692694 +315000 ekin = 9.08224545794751 | erot = 7.35030056649325 | epot = -66.9468207149303 | etot = -50.5142746904895 +316000 ekin = 9.18875804710271 | erot = 7.3745853881851 | epot = -67.0776181243804 | etot = -50.5142746890926 +317000 ekin = 9.33052371804657 | erot = 7.48774538838077 | epot = -67.3325437958086 | etot = -50.5142746893812 +318000 ekin = 9.51917570866743 | erot = 7.66478668187902 | epot = -67.698237081594 | etot = -50.5142746910475 +319000 ekin = 9.75242332648387 | erot = 7.87397921140609 | epot = -68.1406772315323 | etot = -50.5142746936424 +320000 ekin = 10.0191832997486 | erot = 8.08576089652625 | epot = -68.6192188931081 | etot = -50.5142746968332 +321000 ekin = 10.2991596304326 | erot = 8.27181002887399 | epot = -69.0852443594221 | etot = -50.5142747001155 +322000 ekin = 10.5668594668805 | erot = 8.40836857708763 | epot = -69.4895027468579 | etot = -50.5142747028898 +323000 ekin = 10.7967867214542 | erot = 8.47975301094411 | epot = -69.790814435656 | etot = -50.5142747032577 +324000 ekin = 10.9735635054938 | erot = 8.48122286684698 | epot = -69.9690610761778 | etot = -50.5142747038371 +325000 ekin = 11.0878819432239 | erot = 8.41951775675473 | epot = -70.0216744027954 | etot = -50.5142747028168 +326000 ekin = 11.1347107227788 | erot = 8.31335610180601 | epot = -69.9623415249674 | etot = -50.5142747003826 +327000 ekin = 11.1183799650552 | erot = 8.19353318202614 | epot = -69.8261878441104 | etot = -50.5142746970291 +328000 ekin = 11.0497327326504 | erot = 8.09852253416955 | epot = -69.6625299601751 | etot = -50.5142746933551 +329000 ekin = 10.9426003402541 | erot = 8.06872590413947 | epot = -69.5256009343306 | etot = -50.514274689937 +330000 ekin = 10.8106057636499 | erot = 8.14099901902345 | epot = -69.465879469905 | etot = -50.5142746872316 +331000 ekin = 10.6649041616717 | erot = 8.34394296354098 | epot = -69.5231218107424 | etot = -50.5142746855298 +332000 ekin = 10.5130013374487 | erot = 8.69446319291375 | epot = -69.7217392153338 | etot = -50.5142746849714 +333000 ekin = 10.3584993437686 | erot = 9.19578452270885 | epot = -70.068558552037 | etot = -50.5142746855595 +334000 ekin = 10.2015206739134 | erot = 9.83691053813619 | epot = -70.5527058992349 | etot = -50.5142746871853 +335000 ekin = 10.039533591642 | erot = 10.5934602800325 | epot = -71.1472685613235 | etot = -50.5142746896489 +336000 ekin = 9.86837013790453 | erot = 11.4297871185518 | epot = -71.8124319491329 | etot = -50.5142746926766 +337000 ekin = 9.68329052895473 | erot = 12.3021498009615 | epot = -72.4997150262984 | etot = -50.5142746963822 +338000 ekin = 9.47975699832246 | erot = 13.1586156684166 | epot = -73.1526473662513 | etot = -50.5142746995123 +339000 ekin = 9.25386163521108 | erot = 13.9501138811546 | epot = -73.7182502184674 | etot = -50.5142747021017 +340000 ekin = 9.0041124705003 | erot = 14.6361003739376 | epot = -74.1544875483691 | etot = -50.5142747039313 +341000 ekin = 8.73210815872213 | erot = 15.1850150670298 | epot = -74.431397930643 | etot = -50.5142747048911 +342000 ekin = 8.44257602321301 | erot = 15.5760933936512 | epot = -74.5329441218357 | etot = -50.5142747049715 +343000 ekin = 8.14306068344561 | erot = 15.7999489751116 | epot = -74.457284362799 | etot = -50.5142747042418 +344000 ekin = 7.84335230652546 | erot = 15.85820178893 | epot = -74.2158287982668 | etot = -50.5142747028113 +345000 ekin = 7.55476158127004 | erot = 15.7625218310027 | epot = -73.8315581130777 | etot = -50.514274700805 +346000 ekin = 7.28933152870106 | erot = 15.5333922679153 | epot = -73.3369984949705 | etot = -50.5142746983542 +347000 ekin = 7.05903031456423 | erot = 15.1987186623017 | epot = -72.7720236724687 | etot = -50.5142746956027 +348000 ekin = 6.8749234811854 | erot = 14.7922321909521 | epot = -72.1814303648537 | etot = -50.5142746927162 +349000 ekin = 6.74631360360857 | erot = 14.3515585684733 | epot = -71.612146861975 | etot = -50.5142746898931 +350000 ekin = 6.6798666945979 | erot = 13.9158727832157 | epot = -71.1100141651634 | etot = -50.5142746873498 +351000 ekin = 6.67881215224917 | erot = 13.5231979606908 | epot = -70.7162847982477 | etot = -50.5142746853078 +352000 ekin = 6.74233002325304 | erot = 13.2075061614665 | epot = -70.4641108686907 | etot = -50.5142746839711 +353000 ekin = 6.86523168135804 | erot = 12.99583142007 | epot = -70.3753377849391 | etot = -50.5142746835111 +354000 ekin = 7.03799439994906 | erot = 12.9056193290381 | epot = -70.4578884130328 | etot = -50.5142746840457 +355000 ekin = 7.24717151819179 | erot = 12.9425723794625 | epot = -70.704018583276 | etot = -50.5142746856217 +356000 ekin = 7.4761877974731 | erot = 13.0993511152901 | epot = -71.0898136009402 | etot = -50.514274688177 +357000 ekin = 7.70655379468214 | erot = 13.3555627807251 | epot = -71.576391266919 | etot = -50.5142746915118 +358000 ekin = 7.91949851741237 | erot = 13.6794128875102 | epot = -72.1131861002074 | etot = -50.5142746952848 +359000 ekin = 8.09792001680045 | erot = 14.0311122671652 | epot = -72.643306983018 | etot = -50.5142746990523 +360000 ekin = 8.22841418973107 | erot = 14.3676693799534 | epot = -73.1103582720264 | etot = -50.514274702342 +361000 ekin = 8.30307067049387 | erot = 14.6487380645247 | epot = -73.4660834390475 | etot = -50.5142747040289 +362000 ekin = 8.32057496602261 | erot = 14.8452541250431 | epot = -73.6801037963478 | etot = -50.514274705282 +363000 ekin = 8.28596637426031 | erot = 14.9355049197912 | epot = -73.7357459994441 | etot = -50.5142747053926 +364000 ekin = 8.21051030663795 | erot = 14.9080133756924 | epot = -73.6327983867719 | etot = -50.5142747044415 +365000 ekin = 8.11062074727325 | erot = 14.7623286020347 | epot = -73.3872240519604 | etot = -50.5142747026524 +366000 ekin = 8.00603056266532 | erot = 14.5073568469375 | epot = -73.0276621099553 | etot = -50.5142747003525 +367000 ekin = 7.91744023302101 | erot = 14.1587217211998 | epot = -72.5904366521256 | etot = -50.5142746979048 +368000 ekin = 7.86392049102369 | erot = 13.7358279103901 | epot = -72.114023097055 | etot = -50.5142746956412 +369000 ekin = 7.86042077697011 | erot = 13.2593035824029 | epot = -71.6339990531807 | etot = -50.5142746938077 +370000 ekin = 7.91575681906267 | erot = 12.7493098978033 | epot = -71.1793414093916 | etot = -50.5142746925256 +371000 ekin = 8.0314176515605 | erot = 12.224882599033 | epot = -70.7705749423856 | etot = -50.5142746917921 +372000 ekin = 8.2014344867836 | erot = 11.7041154007154 | epot = -70.4198245790021 | etot = -50.5142746915031 +373000 ekin = 8.41338088911726 | erot = 11.2047322600046 | epot = -70.132387840622 | etot = -50.5142746915001 +374000 ekin = 8.65035651211555 | erot = 10.7445296546692 | epot = -69.9091608583952 | etot = -50.5142746916105 +375000 ekin = 8.8936146386472 | erot = 10.3413213234561 | epot = -69.7492106537874 | etot = -50.5142746916841 +376000 ekin = 9.1253714435836 | erot = 10.0122766242485 | epot = -69.6519227594581 | etot = -50.514274691626 +377000 ekin = 9.33127044534337 | erot = 9.77273697837441 | epot = -69.6182821151407 | etot = -50.5142746914229 +378000 ekin = 9.50196666763184 | erot = 9.63465665477537 | epot = -69.650898013574 | etot = -50.5142746911668 +379000 ekin = 9.63341647872386 | erot = 9.60484799639576 | epot = -69.752539166967 | etot = -50.5142746918473 +380000 ekin = 9.72259425985655 | erot = 9.68264926837001 | epot = -69.9195182203078 | etot = -50.5142746920812 +381000 ekin = 9.76882857105924 | erot = 9.85976932385756 | epot = -70.1428725876487 | etot = -50.5142746927319 +382000 ekin = 9.77534265376213 | erot = 10.1216764958066 | epot = -70.4112938433178 | etot = -50.514274693749 +383000 ekin = 9.74553082877612 | erot = 10.4488490599493 | epot = -70.708654583621 | etot = -50.5142746948956 +384000 ekin = 9.68350130853765 | erot = 10.8197410298538 | epot = -71.0175170342467 | etot = -50.5142746958552 +385000 ekin = 9.5954111192781 | erot = 11.2139279084422 | epot = -71.3236137241221 | etot = -50.5142746964018 +386000 ekin = 9.49051238892938 | erot = 11.614249506982 | epot = -71.6190365924349 | etot = -50.5142746965235 +387000 ekin = 9.38093820527632 | erot = 12.0071365317705 | epot = -71.9023494334877 | etot = -50.5142746964408 +388000 ekin = 9.27994371657981 | erot = 12.3811396839122 | epot = -72.1753580970018 | etot = -50.5142746965098 +389000 ekin = 9.19914674274271 | erot = 12.7246960950101 | epot = -72.4381175345215 | etot = -50.5142746967686 +390000 ekin = 9.14582012533032 | erot = 13.0260688102847 | epot = -72.6861636335371 | etot = -50.5142746979221 +391000 ekin = 9.12133255589048 | erot = 13.2696465843341 | epot = -72.9052538397012 | etot = -50.5142746994766 +392000 ekin = 9.12142280934788 | erot = 13.4389248950445 | epot = -73.0746224053982 | etot = -50.5142747010059 +393000 ekin = 9.1381719641129 | erot = 13.5212229550151 | epot = -73.1736696211337 | etot = -50.5142747020057 +394000 ekin = 9.16298117431549 | erot = 13.5118244942784 | epot = -73.1890803706461 | etot = -50.5142747020522 +395000 ekin = 9.18964919962186 | erot = 13.4168358877668 | epot = -73.1207597883506 | etot = -50.514274700962 +396000 ekin = 9.21646132594111 | erot = 13.2536172301874 | epot = -72.9843532549932 | etot = -50.5142746988646 +397000 ekin = 9.24655582003865 | erot = 13.048360781714 | epot = -72.8091912979599 | etot = -50.5142746962072 +398000 ekin = 9.28632448604099 | erot = 12.8312285607892 | epot = -72.6318277404758 | etot = -50.5142746936456 +399000 ekin = 9.34221312080447 | erot = 12.63009249328 | epot = -72.4865803059712 | etot = -50.5142746918868 +400000 ekin = 9.41686913722861 | erot = 12.4642777025704 | epot = -72.3954215313006 | etot = -50.5142746915016 +401000 ekin = 9.50589901458469 | erot = 12.3397667936919 | epot = -72.3599405010301 | etot = -50.5142746927535 +402000 ekin = 9.59639944968567 | erot = 12.2470917660231 | epot = -72.3577659112033 | etot = -50.5142746954945 +403000 ekin = 9.66795983396075 | erot = 12.1626989619761 | epot = -72.3449334950877 | etot = -50.5142746991509 +404000 ekin = 9.69608913018285 | erot = 12.0539804141988 | epot = -72.2643442472069 | etot = -50.5142747028253 +405000 ekin = 9.65743908964136 | erot = 11.8874299823527 | epot = -72.0591437774434 | etot = -50.5142747054493 +406000 ekin = 9.53561319898212 | erot = 11.6383102531975 | epot = -71.6881981583051 | etot = -50.5142747061255 +407000 ekin = 9.3257730730707 | erot = 11.2990220058201 | epot = -71.1390697833488 | etot = -50.514274704458 +408000 ekin = 9.03640922282147 | erot = 10.8830678024735 | epot = -70.4337517260222 | etot = -50.5142747007272 +409000 ekin = 8.6897950835713 | erot = 10.4228266789006 | epot = -69.6268964554868 | etot = -50.5142746930149 +410000 ekin = 7.9560270357561 | erot = 9.9942714058413 | epot = -68.4645730787207 | etot = -50.5142746371233 +411000 ekin = 6.74655524928412 | erot = 10.0270618218395 | epot = -67.2878915397569 | etot = -50.5142744686333 +412000 ekin = 6.77788460765984 | erot = 10.2313763539054 | epot = -67.5235357279879 | etot = -50.5142747664226 +413000 ekin = 6.6178174617623 | erot = 9.9841680249977 | epot = -67.1162600910728 | etot = -50.5142746043128 +414000 ekin = 6.49546599326978 | erot = 9.85785035087921 | epot = -66.8675909469 | etot = -50.514274602751 +415000 ekin = 6.41727287248962 | erot = 9.86294960526658 | epot = -66.7944970800397 | etot = -50.5142746022835 +416000 ekin = 6.38652270868501 | erot = 10.0017061049924 | epot = -66.9025034163947 | etot = -50.5142746027173 +417000 ekin = 6.4020315533291 | erot = 10.2671783491741 | epot = -67.1834845063956 | etot = -50.5142746038924 +418000 ekin = 6.45904359291919 | erot = 10.6446827914202 | epot = -67.6180009900369 | etot = -50.5142746056975 +419000 ekin = 6.54999227104184 | erot = 11.1128009050149 | epot = -68.1770677840724 | etot = -50.5142746080157 +420000 ekin = 6.66500093978218 | erot = 11.6444776666554 | epot = -68.8237532173681 | etot = -50.5142746109305 +421000 ekin = 6.79216043872518 | erot = 12.2064235895659 | epot = -69.5128586425798 | etot = -50.5142746142886 +422000 ekin = 6.91773851390988 | erot = 12.7612933296174 | epot = -70.1933064611822 | etot = -50.5142746176549 +423000 ekin = 7.02685612353172 | erot = 13.2705085058938 | epot = -70.8116392505478 | etot = -50.5142746211223 +424000 ekin = 7.10547271092138 | erot = 13.6958822981288 | epot = -71.3156296329592 | etot = -50.5142746239091 +425000 ekin = 7.14257278346475 | erot = 14.0063216956977 | epot = -71.6631691046743 | etot = -50.5142746255119 +426000 ekin = 7.13247824794801 | erot = 14.1825679514318 | epot = -71.8293208250407 | etot = -50.5142746256608 +427000 ekin = 7.076097413192 | erot = 14.2196705903179 | epot = -71.8100426279541 | etot = -50.5142746244442 +428000 ekin = 6.98044576832941 | erot = 14.1262798064319 | epot = -71.6210001970106 | etot = -50.5142746222493 +429000 ekin = 6.85670921306948 | erot = 13.9212692789297 | epot = -71.2922531115699 | etot = -50.5142746195707 +430000 ekin = 6.7178161305864 | erot = 13.6292889155741 | epot = -70.8613796631915 | etot = -50.514274617031 +431000 ekin = 6.58365833328427 | erot = 13.2819652495181 | epot = -70.3798981921801 | etot = -50.5142746093777 +432000 ekin = 6.48411075968597 | erot = 12.9190083014664 | epot = -69.9173936698742 | etot = -50.5142746087219 +433000 ekin = 6.41960617892929 | erot = 12.553116717395 | epot = -69.4869975047765 | etot = -50.5142746084522 +434000 ekin = 6.38738760764971 | erot = 12.1915446818595 | epot = -69.093206897824 | etot = -50.5142746083148 +435000 ekin = 6.3844651806673 | erot = 11.8388548771074 | epot = -68.7375946666331 | etot = -50.5142746088584 +436000 ekin = 6.40158771779383 | erot = 11.4934615671522 | epot = -68.4093238934663 | etot = -50.5142746085202 +437000 ekin = 6.43433296980875 | erot = 11.1572008355164 | epot = -68.1058084136378 | etot = -50.5142746083126 +438000 ekin = 6.48252041810872 | erot = 10.8339757935673 | epot = -67.8307708198418 | etot = -50.5142746081658 +439000 ekin = 6.54577705115413 | erot = 10.5262474658429 | epot = -67.5862991252642 | etot = -50.5142746082672 +440000 ekin = 6.6234396857555 | erot = 10.2344360683686 | epot = -67.3721503625897 | etot = -50.5142746084656 +441000 ekin = 6.71455901735561 | erot = 9.95770655653919 | epot = -67.1865401826606 | etot = -50.5142746087658 +442000 ekin = 6.81814800218934 | erot = 9.69459000556867 | epot = -67.0270126167143 | etot = -50.5142746089563 +443000 ekin = 6.93320757980195 | erot = 9.44436660476061 | epot = -66.8918487936025 | etot = -50.51427460904 +444000 ekin = 7.05887283238584 | erot = 9.20812456867728 | epot = -66.7812720099878 | etot = -50.5142746089247 +445000 ekin = 7.19471792125887 | erot = 8.98907069041183 | epot = -66.698063220748 | etot = -50.5142746090773 +446000 ekin = 7.33895516701059 | erot = 8.79147036187154 | epot = -66.6447001377162 | etot = -50.5142746088341 +447000 ekin = 7.49037827521283 | erot = 8.62086071350145 | epot = -66.6255135972191 | etot = -50.5142746085048 +448000 ekin = 7.64865155423642 | erot = 8.4836257346772 | epot = -66.6465518970749 | etot = -50.5142746081613 +449000 ekin = 7.81370578733912 | erot = 8.38592298858194 | epot = -66.7139033838151 | etot = -50.514274607894 +450000 ekin = 7.98535597598701 | erot = 8.33253518713007 | epot = -66.8321657709338 | etot = -50.5142746078167 +451000 ekin = 8.16298003843024 | erot = 8.32609814440351 | epot = -67.0033527906324 | etot = -50.5142746077987 +452000 ekin = 8.34665075710426 | erot = 8.36815837883489 | epot = -67.2290837442314 | etot = -50.5142746082922 +453000 ekin = 8.53368486478645 | erot = 8.45559889747579 | epot = -67.5035583714215 | etot = -50.5142746091592 +454000 ekin = 8.71876659842333 | erot = 8.58149267465122 | epot = -67.814533883426 | etot = -50.5142746103514 +455000 ekin = 8.89458197889553 | erot = 8.73616891418618 | epot = -68.1450255048362 | etot = -50.5142746117544 +456000 ekin = 9.05263676519765 | erot = 8.90825623341302 | epot = -68.475167611793 | etot = -50.5142746131823 +457000 ekin = 9.18436468197176 | erot = 9.08589966844638 | epot = -68.7845389652096 | etot = -50.5142746147915 +458000 ekin = 9.2798708484486 | erot = 9.25693683992989 | epot = -69.0510823038951 | etot = -50.5142746155166 +459000 ekin = 9.33585675940989 | erot = 9.41397844081413 | epot = -69.2641098158563 | etot = -50.5142746156323 +460000 ekin = 9.35537570855096 | erot = 9.55424544253639 | epot = -69.4238957661582 | etot = -50.5142746150708 +461000 ekin = 9.34708447364844 | erot = 9.6795225048903 | epot = -69.5408815924374 | etot = -50.5142746138987 +462000 ekin = 9.32438028426558 | erot = 9.79582203166516 | epot = -69.6344769282607 | etot = -50.5142746123299 +463000 ekin = 9.3033894737706 | erot = 9.91209761434952 | epot = -69.7297616988178 | etot = -50.5142746106976 +464000 ekin = 9.30012223230643 | erot = 10.0380089094871 | epot = -69.8524057511913 | etot = -50.5142746093977 +465000 ekin = 9.32729383497944 | erot = 10.1814090069884 | epot = -70.0229774507351 | etot = -50.5142746087672 +466000 ekin = 9.39154918927656 | erot = 10.3458332464757 | epot = -70.2516570448627 | etot = -50.5142746091105 +467000 ekin = 9.49255088765059 | erot = 10.5268619331915 | epot = -70.5336874312256 | etot = -50.5142746103835 +468000 ekin = 9.62305221132604 | erot = 10.7128982306376 | epot = -70.8502250543247 | etot = -50.514274612361 +469000 ekin = 9.77069488359911 | erot = 10.8867837312668 | epot = -71.1717532295539 | etot = -50.514274614688 +470000 ekin = 9.92089819249867 | erot = 11.0285784794615 | epot = -71.4637512887705 | etot = -50.5142746168103 +471000 ekin = 10.059517639692 | erot = 11.1206306063014 | epot = -71.69442286431 | etot = -50.5142746183166 +472000 ekin = 10.1754768606278 | erot = 11.1514441165871 | epot = -71.8411955961184 | etot = -50.5142746189035 +473000 ekin = 10.2623030554246 | erot = 11.1187283838379 | epot = -71.8953060577122 | etot = -50.5142746184498 +474000 ekin = 10.3185312147273 | erot = 11.030545588013 | epot = -71.8633514198336 | etot = -50.5142746170933 +475000 ekin = 10.3471799199331 | erot = 10.9051616574204 | epot = -71.7666161922609 | etot = -50.5142746149074 +476000 ekin = 10.35464021048 | erot = 10.7694904205599 | epot = -71.638405243284 | etot = -50.5142746122441 +477000 ekin = 10.3491629826044 | erot = 10.6559910559233 | epot = -71.5194286481754 | etot = -50.5142746096478 +478000 ekin = 10.3379217815357 | erot = 10.5983211038034 | epot = -71.4505174924988 | etot = -50.5142746071597 +479000 ekin = 10.328028374716 | erot = 10.6277262155424 | epot = -71.4700291953201 | etot = -50.5142746050617 +480000 ekin = 10.3254996650184 | erot = 10.7702201780147 | epot = -71.6099944467265 | etot = -50.5142746036933 +481000 ekin = 10.333689005966 | erot = 11.0433446243404 | epot = -71.8913082335951 | etot = -50.5142746032886 +482000 ekin = 10.3524366677779 | erot = 11.45405903145 | epot = -72.3207703030967 | etot = -50.5142746038687 +483000 ekin = 10.3781084074647 | erot = 11.9979341330494 | epot = -72.8903171458662 | etot = -50.514274605352 +484000 ekin = 10.4042611097819 | erot = 12.6596244417091 | epot = -73.578160159112 | etot = -50.514274607621 +485000 ekin = 10.4221302631885 | erot = 13.4142029090613 | epot = -74.3506077826684 | etot = -50.5142746104186 +486000 ekin = 10.4218511022266 | erot = 14.2297763891948 | epot = -75.1659021048472 | etot = -50.5142746134258 +487000 ekin = 10.3939548024949 | erot = 15.0707615261073 | epot = -75.9789909449393 | etot = -50.5142746163371 +488000 ekin = 10.3307490466764 | erot = 15.901069958466 | epot = -76.7460936240819 | etot = -50.5142746189395 +489000 ekin = 10.2272110328914 | erot = 16.6865229089584 | epot = -77.4280085629864 | etot = -50.5142746211366 +490000 ekin = 10.0812183872238 | erot = 17.3962474873107 | epot = -77.9917404974535 | etot = -50.5142746229189 +491000 ekin = 9.89313188202311 | erot = 18.0033313049116 | epot = -78.4107378112024 | etot = -50.5142746242677 +492000 ekin = 9.66548546857302 | erot = 18.4853389017258 | epot = -78.6650989961058 | etot = -50.514274625807 +493000 ekin = 9.40191070802767 | erot = 18.8229573786077 | epot = -78.7391427127531 | etot = -50.5142746261177 +494000 ekin = 9.10904774193782 | erot = 19.0062114320175 | epot = -78.6295337996336 | etot = -50.5142746256783 +495000 ekin = 8.79635273334391 | erot = 19.0345219994416 | epot = -78.3451493572118 | etot = -50.5142746244262 +496000 ekin = 8.47610073024254 | erot = 18.9167105341889 | epot = -77.9070858868661 | etot = -50.5142746224347 +497000 ekin = 8.16317181357977 | erot = 18.6700073960851 | epot = -77.3474538295998 | etot = -50.5142746199349 +498000 ekin = 7.87402966206604 | erot = 18.3175884261423 | epot = -76.7058927054906 | etot = -50.5142746172822 +499000 ekin = 7.62493759930534 | erot = 17.8851866271409 | epot = -76.0243988413068 | etot = -50.5142746148606 +500000 ekin = 7.42972946262078 | erot = 17.3977376248812 | epot = -75.3417417004763 | etot = -50.5142746129743 +501000 ekin = 7.2976728684442 | erot = 16.8770499285062 | epot = -74.6889974087211 | etot = -50.5142746117707 +502000 ekin = 7.23199528875678 | erot = 16.3411235838348 | epot = -74.0873934837985 | etot = -50.5142746112069 +503000 ekin = 7.22945681989707 | erot = 15.8051011256099 | epot = -73.5488325566038 | etot = -50.5142746110968 +504000 ekin = 7.28103351461574 | erot = 15.2831943565127 | epot = -73.0785024823216 | etot = -50.5142746111932 +505000 ekin = 7.37347669950783 | erot = 14.7905903684621 | epot = -72.6783416792526 | etot = -50.5142746112827 +506000 ekin = 7.49135174828742 | erot = 14.3444485240495 | epot = -72.3500748835764 | etot = -50.5142746112395 +507000 ekin = 7.61914293605602 | erot = 13.9635506159284 | epot = -72.0969681630287 | etot = -50.5142746110443 +508000 ekin = 7.74307878352891 | erot = 13.6666853268212 | epot = -71.924038721116 | etot = -50.5142746107658 +509000 ekin = 7.85243073756124 | erot = 13.4701783614719 | epot = -71.8368837095767 | etot = -50.5142746105435 +510000 ekin = 7.94014182641694 | erot = 13.38510989459 | epot = -71.8395263315565 | etot = -50.5142746105496 +511000 ekin = 8.00274035613683 | erot = 13.4146098330176 | epot = -71.9316248001467 | etot = -50.5142746109922 +512000 ekin = 8.0395947820636 | erot = 13.5514344934683 | epot = -72.1053038876095 | etot = -50.5142746120776 +513000 ekin = 8.05166756793522 | erot = 13.7761589059122 | epot = -72.3421010878252 | etot = -50.5142746139778 +514000 ekin = 8.0400743803172 | erot = 14.0563762259778 | epot = -72.6107252230327 | etot = -50.5142746167377 +515000 ekin = 8.00493220655174 | erot = 14.3476352397211 | epot = -72.866842066446 | etot = -50.5142746201732 +516000 ekin = 7.94508318889731 | erot = 14.5970448958803 | epot = -73.0564027085642 | etot = -50.5142746237866 +517000 ekin = 7.85912630285855 | erot = 14.7501438289086 | epot = -73.1235447585609 | etot = -50.5142746267938 +518000 ekin = 7.74765591028633 | erot = 14.760474814026 | epot = -73.022405352644 | etot = -50.5142746283317 +519000 ekin = 7.61585879292523 | erot = 14.5996265098283 | epot = -72.7297599305418 | etot = -50.5142746277883 +520000 ekin = 7.47514959112457 | erot = 14.2643892941964 | epot = -72.2538135104003 | etot = -50.5142746250794 +521000 ekin = 7.3427858954402 | erot = 13.7782408540964 | epot = -71.6353013702353 | etot = -50.5142746206986 +522000 ekin = 7.23932626200134 | erot = 13.1865968867284 | epot = -70.9401977642482 | etot = -50.5142746155185 +523000 ekin = 7.18476026651873 | erot = 12.5477212482208 | epot = -70.2467561252324 | etot = -50.5142746104929 +524000 ekin = 7.19456043548625 | erot = 11.9223659335378 | epot = -69.6312009754275 | etot = -50.5142746064035 +525000 ekin = 7.27670076771941 | erot = 11.3647768162878 | epot = -69.1557521877451 | etot = -50.514274603738 +526000 ekin = 7.43017656898807 | erot = 10.9164455514449 | epot = -68.8608967231243 | etot = -50.5142746026914 +527000 ekin = 7.64507873197692 | erot = 10.6028306905154 | epot = -68.7621840256994 | etot = -50.5142746032071 +528000 ekin = 7.90396874722393 | erot = 10.4326201984507 | epot = -68.8508635507307 | etot = -50.5142746050561 +529000 ekin = 8.18416633901187 | erot = 10.3989120257516 | epot = -69.097352972662 | etot = -50.5142746078985 +530000 ekin = 8.46054142242976 | erot = 10.4817412712184 | epot = -69.4565573049844 | etot = -50.5142746113362 +531000 ekin = 8.70843705753887 | erot = 10.6515092337666 | epot = -69.87422090625 | etot = -50.5142746149445 +532000 ekin = 8.90640402471323 | erot = 10.8729770963941 | epot = -70.2936557394195 | etot = -50.5142746183122 +533000 ekin = 9.03848560922355 | erot = 11.1095342988321 | epot = -70.6622945291218 | etot = -50.5142746210661 +534000 ekin = 9.09585660968956 | erot = 11.3274354311 | epot = -70.9375666636919 | etot = -50.5142746229024 +535000 ekin = 9.07769161962254 | erot = 11.4996353903455 | epot = -71.0916016335857 | etot = -50.5142746236176 +536000 ekin = 8.99119538622236 | erot = 11.6087805008578 | epot = -71.1142505102249 | etot = -50.5142746231448 +537000 ekin = 8.85079437598883 | erot = 11.6489142180418 | epot = -71.0139832156003 | etot = -50.5142746215697 +538000 ekin = 8.6765582659912 | erot = 11.6255793580404 | epot = -70.8164122431588 | etot = -50.5142746191272 +539000 ekin = 8.49200375593156 | erot = 11.5542615596027 | epot = -70.5605399317068 | etot = -50.5142746161725 +540000 ekin = 8.32364695432576 | erot = 11.4574951670977 | epot = -70.2954167347966 | etot = -50.5142746133732 +541000 ekin = 8.19487884820117 | erot = 11.3596088272196 | epot = -70.0687622863157 | etot = -50.5142746108949 +542000 ekin = 8.12161273120138 | erot = 11.284042058361 | epot = -69.9199293984864 | etot = -50.5142746089241 +543000 ekin = 8.11471609566151 | erot = 11.2514192637678 | epot = -69.8804099670844 | etot = -50.5142746076551 +544000 ekin = 8.17908931154173 | erot = 11.2773707849429 | epot = -69.9707347036591 | etot = -50.5142746071745 +545000 ekin = 8.31344770508808 | erot = 11.371353556837 | epot = -70.1990758694012 | etot = -50.5142746074761 +546000 ekin = 8.51069467196935 | erot = 11.536314361344 | epot = -70.5612836418126 | etot = -50.5142746084993 +547000 ekin = 8.75865223740997 | erot = 11.7688547419138 | epot = -71.0417815894989 | etot = -50.5142746101751 +548000 ekin = 9.04082699801815 | erot = 12.0581718441636 | epot = -71.6132734556815 | etot = -50.5142746134998 +549000 ekin = 9.33624649604673 | erot = 12.3823696051851 | epot = -72.2328907177602 | etot = -50.5142746165284 +550000 ekin = 9.62129146820136 | erot = 12.7185500786339 | epot = -72.8541161665021 | etot = -50.5142746196668 +551000 ekin = 9.872682667968 | erot = 13.0427912748003 | epot = -73.4297485652762 | etot = -50.5142746225079 +552000 ekin = 10.0704190088322 | erot = 13.3329151351367 | epot = -73.9176087685553 | etot = -50.5142746245863 +553000 ekin = 10.2009056939477 | erot = 13.5725638576694 | epot = -74.2877441770286 | etot = -50.5142746254115 +554000 ekin = 10.2593644362471 | erot = 13.7535104687497 | epot = -74.527149530021 | etot = -50.5142746250242 +555000 ekin = 10.2514586318862 | erot = 13.8763528095856 | epot = -74.6420860648936 | etot = -50.5142746234218 +556000 ekin = 10.1921106932784 | erot = 13.9500978834529 | epot = -74.6564831978669 | etot = -50.5142746211355 +557000 ekin = 10.1015652266976 | erot = 13.9882161029595 | epot = -74.6040559485553 | etot = -50.5142746188982 +558000 ekin = 9.99991303230764 | erot = 14.0034286779365 | epot = -74.5176163276167 | etot = -50.5142746173726 +559000 ekin = 9.90202983163942 | erot = 14.0033678523424 | epot = -74.4196722999438 | etot = -50.514274615962 +560000 ekin = 9.81686282987798 | erot = 13.9898208823782 | epot = -74.3209583291104 | etot = -50.5142746168542 +561000 ekin = 9.74012209781474 | erot = 13.9575380153649 | epot = -74.2119347312768 | etot = -50.5142746180971 +562000 ekin = 9.66202249063476 | erot = 13.8995402247441 | epot = -74.0758373341239 | etot = -50.514274618745 +563000 ekin = 9.57125126717889 | erot = 13.8130745957407 | epot = -73.8986004819793 | etot = -50.5142746190596 +564000 ekin = 9.45733143835268 | erot = 13.7046546957124 | epot = -73.6762607521036 | etot = -50.5142746180385 +565000 ekin = 9.31598070796451 | erot = 13.591118833445 | epot = -73.421374157864 | etot = -50.5142746164544 +566000 ekin = 9.14991861300553 | erot = 13.4939773072373 | epot = -73.1581705345424 | etot = -50.5142746142996 +567000 ekin = 8.96796855716502 | erot = 13.4373000591231 | epot = -72.9195432283204 | etot = -50.5142746120323 +568000 ekin = 8.78295943729665 | erot = 13.4429949208159 | epot = -72.7402289682422 | etot = -50.5142746101297 +569000 ekin = 8.60911084021965 | erot = 13.5261109883945 | epot = -72.6494964376006 | etot = -50.5142746089865 +570000 ekin = 8.45962137975433 | erot = 13.6911409172601 | epot = -72.665036905859 | etot = -50.5142746088445 +571000 ekin = 8.34502164174357 | erot = 13.9298996508014 | epot = -72.789195902299 | etot = -50.5142746097539 +572000 ekin = 8.27150053294362 | erot = 14.2179224508629 | epot = -73.0036975966792 | etot = -50.5142746128727 +573000 ekin = 8.24027906060908 | erot = 14.5163717589229 | epot = -73.2709254351699 | etot = -50.5142746156379 +574000 ekin = 8.25076229273446 | erot = 14.782699035351 | epot = -73.5477359471055 | etot = -50.5142746190201 +575000 ekin = 8.30023045844111 | erot = 14.9695304974658 | epot = -73.7840355778018 | etot = -50.5142746218949 +576000 ekin = 8.38430166796684 | erot = 15.0355677896521 | epot = -73.9341440816966 | etot = -50.5142746240777 +577000 ekin = 8.49786330870201 | erot = 14.9506840672774 | epot = -73.9628220011276 | etot = -50.5142746251482 +578000 ekin = 8.63531193623021 | erot = 14.7010752683058 | epot = -73.8506618297048 | etot = -50.5142746251689 +579000 ekin = 8.79067648366292 | erot = 14.2898408975377 | epot = -73.5947920053057 | etot = -50.514274624105 +580000 ekin = 8.95769742194029 | erot = 13.7363251615615 | epot = -73.208297205719 | etot = -50.5142746222172 +581000 ekin = 9.1299788706959 | erot = 13.0726035153202 | epot = -72.7168570058733 | etot = -50.5142746198572 +582000 ekin = 9.30131608654131 | erot = 12.3381170470857 | epot = -72.1537077509712 | etot = -50.5142746173442 +583000 ekin = 9.46624938716497 | erot = 11.5746138603005 | epot = -71.5551378622994 | etot = -50.514274614834 +584000 ekin = 9.620724933419 | erot = 10.8222363956645 | epot = -70.9572359416422 | etot = -50.5142746125587 +585000 ekin = 9.76261487022584 | erot = 10.1164678304297 | epot = -70.393357311154 | etot = -50.5142746104985 +586000 ekin = 9.89186342300852 | erot = 9.4875195803207 | epot = -69.89365761204 | etot = -50.5142746087107 +587000 ekin = 10.0101586280187 | erot = 8.95961455311989 | epot = -69.4840477884309 | etot = -50.5142746072923 +588000 ekin = 10.1201887301505 | erot = 8.5501573641065 | epot = -69.1846207006391 | etot = -50.514274606382 +589000 ekin = 10.2246599088895 | erot = 8.26863816358287 | epot = -69.0075726786038 | etot = -50.5142746061314 +590000 ekin = 10.3253143810889 | erot = 8.11543769025879 | epot = -68.9550266779995 | etot = -50.5142746066518 +591000 ekin = 10.4222032216477 | erot = 8.0809981167352 | epot = -69.0174759463425 | etot = -50.5142746079596 +592000 ekin = 10.5134337128702 | erot = 8.1459936001908 | epot = -69.173701922983 | etot = -50.514274609922 +593000 ekin = 10.5955057544217 | erot = 8.28306481727704 | epot = -69.3928451839472 | etot = -50.5142746122484 +594000 ekin = 10.6641662354614 | erot = 8.46027689183062 | epot = -69.638717741839 | etot = -50.5142746145469 +595000 ekin = 10.7154927999608 | erot = 8.64578434327109 | epot = -69.875551759666 | etot = -50.5142746164341 +596000 ekin = 10.7467872731018 | erot = 8.81255786151828 | epot = -70.0736197522735 | etot = -50.5142746176534 +597000 ekin = 10.7569302189981 | erot = 8.94187861301369 | epot = -70.2130834501401 | etot = -50.5142746181283 +598000 ekin = 10.7466010847312 | erot = 9.02533979254752 | epot = -70.2862154950865 | etot = -50.5142746178078 +599000 ekin = 10.7182887695106 | erot = 9.0650790688296 | epot = -70.2976424556367 | etot = -50.5142746172965 +600000 ekin = 10.6720485189359 | erot = 9.06844804975761 | epot = -70.254771185229 | etot = -50.5142746165355 +601000 ekin = 10.6072956941404 | erot = 9.04742526344434 | epot = -70.1689955732264 | etot = -50.5142746156417 +602000 ekin = 10.5233178202805 | erot = 9.01691281405176 | epot = -70.0545052489855 | etot = -50.5142746146532 +603000 ekin = 10.4199668052602 | erot = 8.99335643430934 | epot = -69.9275978531261 | etot = -50.5142746135566 +604000 ekin = 10.2985732111422 | erot = 8.99387297245081 | epot = -69.8067207959167 | etot = -50.5142746123237 +605000 ekin = 10.1627605691522 | erot = 9.03562879917117 | epot = -69.7126639792975 | etot = -50.5142746109742 +606000 ekin = 10.0187545713199 | erot = 9.13500980541805 | epot = -69.6680389863702 | etot = -50.5142746096322 +607000 ekin = 9.87474119401897 | erot = 9.30612986570829 | epot = -69.6951456683218 | etot = -50.5142746085945 +608000 ekin = 9.73894032960022 | erot = 9.5581574531413 | epot = -69.8113723910812 | etot = -50.5142746083396 +609000 ekin = 9.61645131102769 | erot = 9.89160474270308 | epot = -70.0223306630962 | etot = -50.5142746093654 +610000 ekin = 9.50561717815242 | erot = 10.2946039754773 | epot = -70.3144957656318 | etot = -50.514274612002 +611000 ekin = 9.39548197887694 | erot = 10.7408569963072 | epot = -70.6506135912498 | etot = -50.5142746160656 +612000 ekin = 9.26629251209254 | erot = 11.1926279417912 | epot = -70.9731950744566 | etot = -50.5142746205729 +613000 ekin = 9.09415007005248 | erot = 11.6098990354819 | epot = -71.2183237296768 | etot = -50.5142746241424 +614000 ekin = 8.85874044725752 | erot = 11.9622145365274 | epot = -71.3352296093783 | etot = -50.5142746255934 +615000 ekin = 8.55082001882929 | erot = 12.2382561372936 | epot = -71.3033507806285 | etot = -50.5142746245056 +616000 ekin = 8.175888360977 | erot = 12.4480456866369 | epot = -71.1382086691017 | etot = -50.5142746214878 +617000 ekin = 7.75281434573713 | erot = 12.6167254402941 | epot = -70.8838144036964 | etot = -50.5142746176652 +618000 ekin = 7.30914473381905 | erot = 12.7738647630868 | epot = -70.5972841110086 | etot = -50.5142746141028 +619000 ekin = 6.87603930023189 | erot = 12.9445772325018 | epot = -70.3348911438367 | etot = -50.514274611103 +620000 ekin = 6.48430188506113 | erot = 13.1463744536997 | epot = -70.1449509480766 | etot = -50.5142746093158 +621000 ekin = 6.15889859796186 | erot = 13.3879128346421 | epot = -70.0610860402284 | etot = -50.5142746076245 +622000 ekin = 5.92489751014034 | erot = 13.6734353594457 | epot = -70.1126074758758 | etot = -50.5142746062898 +623000 ekin = 5.80503635923321 | erot = 14.0046748008201 | epot = -70.323985765443 | etot = -50.5142746053896 +624000 ekin = 5.81685163240234 | erot = 14.3809730724792 | epot = -70.7120993101167 | etot = -50.5142746052353 +625000 ekin = 5.96964537891364 | erot = 14.7975194183877 | epot = -71.2814394036077 | etot = -50.5142746063063 +626000 ekin = 6.26099435192758 | erot = 15.2418617554262 | epot = -72.017130716455 | etot = -50.5142746091012 +627000 ekin = 6.67389324015709 | erot = 15.6898147640095 | epot = -72.8779826180747 | etot = -50.5142746139082 +628000 ekin = 7.17593798618658 | erot = 16.1028362030306 | epot = -73.7930488096841 | etot = -50.5142746204669 +629000 ekin = 7.72199923897968 | erot = 16.4299438960646 | epot = -74.6662177627284 | etot = -50.5142746276842 +630000 ekin = 8.26123500939383 | erot = 16.6169483753651 | epot = -75.3924580185056 | etot = -50.5142746337466 +631000 ekin = 8.74754840904575 | erot = 16.6224867205867 | epot = -75.8843097661632 | etot = -50.5142746365308 +632000 ekin = 9.15004592006942 | erot = 16.4358276586453 | epot = -76.1001482137943 | etot = -50.5142746350796 +633000 ekin = 9.45937080857058 | erot = 16.0853639088586 | epot = -76.0590093468388 | etot = -50.5142746294097 +634000 ekin = 9.68568488527849 | erot = 15.6315739486894 | epot = -75.8315334570553 | etot = -50.5142746230874 +635000 ekin = 9.84580171434891 | erot = 15.1444204261244 | epot = -75.504496757784 | etot = -50.5142746173107 +636000 ekin = 9.95723404954417 | erot = 14.686080241921 | epot = -75.1575889048362 | etot = -50.5142746133711 +637000 ekin = 10.032321596039 | erot = 14.2991433337626 | epot = -74.8457395413004 | etot = -50.5142746114988 +638000 ekin = 10.0765624311206 | erot = 14.0046093482885 | epot = -74.5954463906111 | etot = -50.514274611202 +639000 ekin = 10.0902754260143 | erot = 13.8068600166826 | epot = -74.4114100544216 | etot = -50.5142746117247 +640000 ekin = 10.0716366459578 | erot = 13.7011883664002 | epot = -74.2870996247358 | etot = -50.5142746123778 +641000 ekin = 10.019579855139 | erot = 13.6807153270372 | epot = -74.2145697948658 | etot = -50.5142746126896 +642000 ekin = 9.93575791766622 | erot = 13.7411722988916 | epot = -74.1912048290125 | etot = -50.5142746124548 +643000 ekin = 9.82526205665779 | erot = 13.8830736873786 | epot = -74.222610355769 | etot = -50.5142746117327 +644000 ekin = 9.69609523856024 | erot = 14.1112875028235 | epot = -74.3216573521974 | etot = -50.5142746108136 +645000 ekin = 9.55761878272972 | erot = 14.4322553940752 | epot = -74.5041487878821 | etot = -50.5142746110772 +646000 ekin = 9.41485510301491 | erot = 14.8475477985045 | epot = -74.7766775131998 | etot = -50.5142746116804 +647000 ekin = 9.26709768133843 | erot = 15.3482149653111 | epot = -75.1295872604127 | etot = -50.5142746137632 +648000 ekin = 9.10972978583349 | erot = 15.9109204654798 | epot = -75.5349248689429 | etot = -50.5142746176296 +649000 ekin = 8.9315814550155 | erot = 16.4937182185534 | epot = -75.9395742966243 | etot = -50.5142746230554 +650000 ekin = 8.71657057994074 | erot = 17.0382000588728 | epot = -76.2690452678485 | etot = -50.514274629035 +651000 ekin = 8.44844851105175 | erot = 17.4793597703207 | epot = -76.4420829152532 | etot = -50.5142746338807 +652000 ekin = 8.11815479201172 | erot = 17.7619704870292 | epot = -76.3943999148916 | etot = -50.5142746358506 +653000 ekin = 7.73114435531218 | erot = 17.8572650854382 | epot = -76.1026840748118 | etot = -50.5142746340614 +654000 ekin = 7.31085494736458 | erot = 17.7714907197143 | epot = -75.5966202960844 | etot = -50.5142746290055 +655000 ekin = 6.89588215317778 | erot = 17.5418067096489 | epot = -74.9519634850893 | etot = -50.5142746222626 +656000 ekin = 6.53171010736376 | erot = 17.2224717011596 | epot = -74.2684564242042 | etot = -50.5142746156808 +657000 ekin = 6.26041816780914 | erot = 16.8689320360005 | epot = -73.6436248144601 | etot = -50.5142746106505 +658000 ekin = 6.11203041445794 | erot = 16.5262126841704 | epot = -73.1525177064601 | etot = -50.5142746078318 +659000 ekin = 6.09972540608881 | erot = 16.2236488550554 | epot = -72.837648868387 | etot = -50.5142746072428 +660000 ekin = 6.21938199681726 | erot = 15.9744887375992 | epot = -72.7081453429256 | etot = -50.5142746085091 +661000 ekin = 6.45261911218506 | erot = 15.77778773976 | epot = -72.7446814630817 | etot = -50.5142746111367 +662000 ekin = 6.7716882555292 | erot = 15.6204850253194 | epot = -72.9064478955629 | etot = -50.5142746147143 +663000 ekin = 7.14435819257924 | erot = 15.478593564038 | epot = -73.1372263756168 | etot = -50.5142746189996 +664000 ekin = 7.53740317176545 | erot = 15.3176852477738 | epot = -73.3693630433733 | etot = -50.514274623834 +665000 ekin = 7.91836523030113 | erot = 15.0942309146789 | epot = -73.5268707738693 | etot = -50.5142746288894 +666000 ekin = 8.25643498248337 | erot = 14.7603215859625 | epot = -73.5310312018662 | etot = -50.5142746334204 +667000 ekin = 8.52385764879543 | erot = 14.2736320138678 | epot = -73.3117642989291 | etot = -50.514274636266 +668000 ekin = 8.69866667318591 | erot = 13.6113201081884 | epot = -72.8242614176828 | etot = -50.5142746363085 +669000 ekin = 8.76804368922024 | erot = 12.7822873051114 | epot = -72.0646056274626 | etot = -50.514274633131 +670000 ekin = 8.7304670675869 | erot = 11.8307777757836 | epot = -71.0755194707241 | etot = -50.5142746273536 +671000 ekin = 8.59524186891959 | erot = 10.8283334362616 | epot = -69.937849925502 | etot = -50.5142746203208 +672000 ekin = 8.37965784966922 | erot = 9.85799241690562 | epot = -68.7519248799939 | etot = -50.514274613419 +673000 ekin = 8.10529771609926 | erot = 8.99841190536189 | epot = -67.6179842290081 | etot = -50.5142746075469 +674000 ekin = 7.79494136354955 | erot = 8.31372525729646 | epot = -66.6229412238675 | etot = -50.5142746030214 +675000 ekin = 7.47060107992419 | erot = 7.85026883552638 | epot = -65.8351445152254 | etot = -50.5142745997748 +676000 ekin = 7.15246577753135 | erot = 7.63789726267775 | epot = -65.3046376378203 | etot = -50.5142745976112 +677000 ekin = 6.85830618373252 | erot = 7.69282168188937 | epot = -65.0654024620073 | etot = -50.5142745963854 +678000 ekin = 6.60298755764553 | erot = 8.01973470913126 | epot = -65.1369968628789 | etot = -50.5142745961021 +679000 ekin = 6.39787215419565 | erot = 8.61208125101092 | epot = -65.5242280021487 | etot = -50.5142745969422 +680000 ekin = 6.24998134211449 | erot = 9.45011609593844 | epot = -66.2143720373123 | etot = -50.5142745992594 +681000 ekin = 6.16088982576969 | erot = 10.4969757469541 | epot = -67.1721401762214 | etot = -50.5142746034977 +682000 ekin = 6.12554393409797 | erot = 11.6937893201654 | epot = -68.3336078642541 | etot = -50.5142746099908 +683000 ekin = 6.13157359399397 | erot = 12.9561475536548 | epot = -69.6019957662809 | etot = -50.5142746186321 +684000 ekin = 6.16005916027991 | erot = 14.175693163925 | epot = -70.850026952704 | etot = -50.5142746284992 +685000 ekin = 6.18869173790237 | erot = 15.2307522948807 | epot = -71.9337186705506 | etot = -50.5142746377675 +686000 ekin = 6.19732878112365 | erot = 16.0068645008489 | epot = -72.7184679261729 | etot = -50.5142746442004 +687000 ekin = 6.17424105603543 | erot = 16.4218469242485 | epot = -73.1103626264231 | etot = -50.5142746461392 +688000 ekin = 6.12017794217911 | erot = 16.4448717751939 | epot = -73.0793243607007 | etot = -50.5142746433277 +689000 ekin = 6.04820168736814 | erot = 16.1005193404669 | epot = -72.6629956647682 | etot = -50.5142746369331 +690000 ekin = 5.97970220537207 | erot = 15.4569806258048 | epot = -71.9509574599937 | etot = -50.5142746288169 +691000 ekin = 5.93893719623427 | erot = 14.605710167059 | epot = -71.0589219839816 | etot = -50.5142746206883 +692000 ekin = 5.94838842833223 | erot = 13.6417068401402 | epot = -70.1043698821412 | etot = -50.5142746136687 +693000 ekin = 6.02589021177394 | erot = 12.6498891238861 | epot = -69.1900539439278 | etot = -50.5142746082677 +694000 ekin = 6.18463455178242 | erot = 11.7000608799123 | epot = -68.3989700350278 | etot = -50.514274603333 +695000 ekin = 6.43478432357831 | erot = 10.8472395602001 | epot = -67.7962984856164 | etot = -50.5142746018379 +696000 ekin = 6.77322428396141 | erot = 10.1195064532741 | epot = -67.407005338705 | etot = -50.5142746014695 +697000 ekin = 7.19141853636714 | erot = 9.53118158812937 | epot = -67.2368747264792 | etot = -50.5142746019827 +698000 ekin = 7.67702076756888 | erot = 9.08693839129866 | epot = -67.2782337620764 | etot = -50.5142746032089 +699000 ekin = 8.21429897541807 | erot = 8.78382057635582 | epot = -67.5123941568513 | etot = -50.5142746050775 +700000 ekin = 8.78422716550662 | erot = 8.61224580901528 | epot = -67.9107475821421 | etot = -50.5142746076202 +701000 ekin = 9.36423931739826 | erot = 8.55605856482336 | epot = -68.4345724931355 | etot = -50.5142746109139 +702000 ekin = 9.92792016717606 | erot = 8.59213538140994 | epot = -69.0343301635391 | etot = -50.5142746149531 +703000 ekin = 10.4452984142782 | erot = 8.6906406474678 | epot = -69.650213681228 | etot = -50.5142746194821 +704000 ekin = 10.8846377327658 | erot = 8.817413241637 | epot = -70.21632559826 | etot = -50.5142746238572 +705000 ekin = 11.2162913879666 | erot = 8.93948813625224 | epot = -70.6700541513435 | etot = -50.5142746271246 +706000 ekin = 11.4181455722527 | erot = 9.03309347105436 | epot = -70.9655136716544 | etot = -50.5142746283474 +707000 ekin = 11.4809106569868 | erot = 9.09134201921814 | epot = -71.0865273032402 | etot = -50.5142746270353 +708000 ekin = 11.4068982891467 | erot = 9.12200528524663 | epot = -71.0431782001055 | etot = -50.5142746257122 +709000 ekin = 11.207263291306 | erot = 9.14465465268529 | epot = -70.8661925651784 | etot = -50.5142746211871 +710000 ekin = 10.9083907026581 | erot = 9.19859957941885 | epot = -70.6212648981726 | etot = -50.5142746160956 +711000 ekin = 10.5423746431423 | erot = 9.32614430674808 | epot = -70.3827935613037 | etot = -50.5142746114133 +712000 ekin = 10.1417786131218 | erot = 9.56360239367812 | epot = -70.219655614563 | etot = -50.5142746077631 +713000 ekin = 9.73608713715417 | erot = 9.9356699105274 | epot = -70.1860316530563 | etot = -50.5142746053747 +714000 ekin = 9.35027943777136 | erot = 10.4538184610608 | epot = -70.3183725027277 | etot = -50.5142746038955 +715000 ekin = 9.00463394824735 | erot = 11.1175080875288 | epot = -70.6364166398391 | etot = -50.5142746040629 +716000 ekin = 8.71247739172323 | erot = 11.911722071649 | epot = -71.1384740684836 | etot = -50.5142746051113 +717000 ekin = 8.4828781642453 | erot = 12.8114967087923 | epot = -71.8086494800388 | etot = -50.5142746070012 +718000 ekin = 8.32091760999845 | erot = 13.7831462397263 | epot = -72.6183384595501 | etot = -50.5142746098254 +719000 ekin = 8.22703613377359 | erot = 14.7838475725411 | epot = -73.5251583200662 | etot = -50.5142746137515 +720000 ekin = 8.19603263798189 | erot = 15.7606669338407 | epot = -74.4709741906888 | etot = -50.5142746188662 +721000 ekin = 8.21637629750214 | erot = 16.6505227360403 | epot = -75.3811736584968 | etot = -50.5142746249544 +722000 ekin = 8.27076325259746 | erot = 17.383196988941 | epot = -76.1682348731295 | etot = -50.5142746315911 +723000 ekin = 8.33599195242273 | erot = 17.8873102966714 | epot = -76.7375768863803 | etot = -50.5142746372861 +724000 ekin = 8.38930978731971 | erot = 18.1039114578533 | epot = -77.007495885722 | etot = -50.514274640549 +725000 ekin = 8.4165186400972 | erot = 18.0027385421349 | epot = -76.9335318225387 | etot = -50.5142746403066 +726000 ekin = 8.4154002233162 | erot = 17.5920134841814 | epot = -76.5216883438779 | etot = -50.5142746363804 +727000 ekin = 8.39679923845161 | erot = 16.919929722969 | epot = -75.8310035909851 | etot = -50.5142746295646 +728000 ekin = 8.3818942002517 | erot = 16.0663700673365 | epot = -74.9625388888454 | etot = -50.5142746212571 +729000 ekin = 8.39699694309242 | erot = 15.1283483167792 | epot = -74.0396198728095 | etot = -50.5142746129379 +730000 ekin = 8.4678254383047 | erot = 14.2043901533638 | epot = -73.1864901974477 | etot = -50.5142746057792 +731000 ekin = 8.61470307568928 | erot = 13.3819120233155 | epot = -72.5108896995107 | etot = -50.514274600506 +732000 ekin = 8.84928637443201 | erot = 12.729288023069 | epot = -72.0928489949349 | etot = -50.5142745974338 +733000 ekin = 9.17280766709871 | erot = 12.2923211340428 | epot = -71.9794033977278 | etot = -50.5142745965863 +734000 ekin = 9.57560598369746 | erot = 12.0938942191352 | epot = -72.1837748006325 | etot = -50.5142745977998 +735000 ekin = 10.0377642396558 | erot = 12.1355113635674 | epot = -72.6875502040207 | etot = -50.5142746007974 +736000 ekin = 10.5307595726908 | erot = 12.3998369838626 | epot = -73.4448711617588 | etot = -50.5142746052054 +737000 ekin = 11.020091415724 | erot = 12.8538466733546 | epot = -74.3882126996429 | etot = -50.5142746105643 +738000 ekin = 11.4687808905075 | erot = 13.4525508837993 | epot = -75.4356063906421 | etot = -50.5142746163353 +739000 ekin = 11.8414287125964 | erot = 14.1433222477384 | epot = -76.4990255822779 | etot = -50.5142746219431 +740000 ekin = 12.1082656211499 | erot = 14.8707107510516 | epot = -77.493250999042 | etot = -50.5142746268405 +741000 ekin = 12.2485032334025 | erot = 15.5814643741637 | epot = -78.3442422381294 | etot = -50.5142746305632 +742000 ekin = 12.2524265472084 | erot = 16.2294231022069 | epot = -78.9961242821844 | etot = -50.5142746327691 +743000 ekin = 12.121994994847 | erot = 16.7799163002756 | epot = -79.4161859283928 | etot = -50.5142746332702 +744000 ekin = 11.8700125681399 | erot = 17.2130632823787 | epot = -79.5973504826108 | etot = -50.5142746320923 +745000 ekin = 11.5180572441709 | erot = 17.5250437155193 | epot = -79.5573755892154 | etot = -50.5142746295252 +746000 ekin = 11.0934236280252 | erot = 17.7264433609928 | epot = -79.3341416151374 | etot = -50.5142746261194 +747000 ekin = 10.625484028931 | erot = 17.8375345490455 | epot = -78.9772932005533 | etot = -50.5142746225768 +748000 ekin = 10.1420744189115 | erot = 17.8814972667899 | epot = -78.5378463052758 | etot = -50.5142746195745 +749000 ekin = 9.66656115769509 | erot = 17.8773814864457 | epot = -78.0582172617543 | etot = -50.5142746176135 +750000 ekin = 9.2160386704881 | erot = 17.83460421713 | epot = -77.5649175045286 | etot = -50.5142746169105 +751000 ekin = 8.80076552488041 | erot = 17.7502211247623 | epot = -77.0652612671075 | etot = -50.5142746174648 +752000 ekin = 8.42467668902751 | erot = 17.609041360549 | epot = -76.547992668523 | etot = -50.5142746189465 +753000 ekin = 8.08670902919991 | erot = 17.3870500518455 | epot = -75.9880337018982 | etot = -50.5142746208528 +754000 ekin = 7.78266313549285 | erot = 17.0571798776144 | epot = -75.3541176356852 | etot = -50.514274622578 +755000 ekin = 7.50732713165267 | erot = 16.5962021838286 | epot = -74.6178039390357 | etot = -50.5142746235544 +756000 ekin = 7.25656799093465 | erot = 15.9912186969398 | epot = -73.762061311217 | etot = -50.5142746233426 +757000 ekin = 7.02889011916432 | erot = 15.243783516545 | epot = -72.7869482577366 | etot = -50.5142746220273 +758000 ekin = 6.82603226746188 | erot = 14.3694235712677 | epot = -71.7097304583845 | etot = -50.514274619655 +759000 ekin = 6.65556621297692 | erot = 13.4007974873683 | epot = -70.5706383156341 | etot = -50.5142746152888 +760000 ekin = 6.52840618911949 | erot = 12.3808622803694 | epot = -69.4235430816177 | etot = -50.5142746121288 +761000 ekin = 6.45348689199773 | erot = 11.3465222562028 | epot = -68.3142837573728 | etot = -50.5142746091723 +762000 ekin = 6.44051607910641 | erot = 10.331721515393 | epot = -67.2865122011051 | etot = -50.5142746066057 +763000 ekin = 6.49918252436092 | erot = 9.36548217885221 | epot = -66.3789393077048 | etot = -50.5142746044917 +764000 ekin = 6.63833890054542 | erot = 8.47149284047071 | epot = -65.624106343837 | etot = -50.5142746028209 +765000 ekin = 6.86513419528386 | erot = 7.66877834276847 | epot = -65.0481871396127 | etot = -50.5142746015603 +766000 ekin = 7.18378077100147 | erot = 6.97265281322276 | epot = -64.6707081850581 | etot = -50.5142746008339 +767000 ekin = 7.59444235333481 | erot = 6.3955714375875 | epot = -64.5042883913707 | etot = -50.5142746004484 +768000 ekin = 8.09268145326367 | erot = 5.94781682490191 | epot = -64.5547728787741 | etot = -50.5142746006086 +769000 ekin = 8.66808446392277 | erot = 5.63681148444972 | epot = -64.81917054984 | etot = -50.5142746014675 +770000 ekin = 9.30348521556543 | erot = 5.46582731733528 | epot = -65.2835871360561 | etot = -50.5142746031554 +771000 ekin = 9.97431898096283 | erot = 5.43270401323985 | epot = -65.9212975999135 | etot = -50.5142746057108 +772000 ekin = 10.6499862226458 | erot = 5.5282704859122 | epot = -66.6925313175461 | etot = -50.5142746089881 +773000 ekin = 11.2957807948667 | erot = 5.73712650852638 | epot = -67.5471819160364 | etot = -50.5142746126434 +774000 ekin = 11.8763197237616 | erot = 6.03945270147251 | epot = -68.4300470414055 | etot = -50.5142746161714 +775000 ekin = 12.359832233683 | erot = 6.41425449691518 | epot = -69.2883613496549 | etot = -50.5142746190568 +776000 ekin = 12.7222841193265 | erot = 6.84284553246925 | epot = -70.0794042727346 | etot = -50.5142746209388 +777000 ekin = 12.950328619089 | erot = 7.31125230206383 | epot = -70.7758555428855 | etot = -50.5142746217327 +778000 ekin = 13.0423382707772 | erot = 7.81051825667609 | epot = -71.3671311491184 | etot = -50.5142746216651 +779000 ekin = 13.0073878067837 | erot = 8.33463285187138 | epot = -71.8562952798404 | etot = -50.5142746211853 +780000 ekin = 12.8626337012282 | erot = 8.87663911986012 | epot = -72.2535474441751 | etot = -50.5142746230867 +781000 ekin = 12.6191311288065 | erot = 9.41238807654897 | epot = -72.5457938291128 | etot = -50.5142746237573 +782000 ekin = 12.2922907716106 | erot = 9.90988136282892 | epot = -72.7164467590134 | etot = -50.5142746245739 +783000 ekin = 11.9113538266415 | erot = 10.3385161888582 | epot = -72.76414463989 | etot = -50.5142746243904 +784000 ekin = 11.5094258763993 | erot = 10.6682447236089 | epot = -72.6919452239281 | etot = -50.51427462392 +785000 ekin = 11.1215244493888 | erot = 10.8798873198936 | epot = -72.5156863910302 | etot = -50.5142746217479 +786000 ekin = 10.7892036477414 | erot = 10.9720367156824 | epot = -72.2755149815689 | etot = -50.5142746181451 +787000 ekin = 10.5550292786894 | erot = 10.9621301133158 | epot = -72.0314340061284 | etot = -50.5142746141232 +788000 ekin = 10.4531579062282 | erot = 10.8809781424898 | epot = -71.8484106597352 | etot = -50.5142746110173 +789000 ekin = 10.4992787233121 | erot = 10.7631938894143 | epot = -71.776747222619 | etot = -50.5142746098926 +790000 ekin = 10.6841251440453 | erot = 10.6378648554361 | epot = -71.8362646105419 | etot = -50.5142746110604 +791000 ekin = 10.9736405231527 | erot = 10.5233964906253 | epot = -72.0113116277457 | etot = -50.5142746139677 +792000 ekin = 11.3161137380799 | erot = 10.4258288161654 | epot = -72.2562171725761 | etot = -50.5142746183308 +793000 ekin = 11.6542402036844 | erot = 10.3442073318433 | epot = -72.5127221562285 | etot = -50.5142746207008 +794000 ekin = 11.9411264395025 | erot = 10.2879588173115 | epot = -72.7433598795459 | etot = -50.5142746227319 +795000 ekin = 12.1351044495356 | erot = 10.2641865985452 | epot = -72.9135656717524 | etot = -50.5142746236716 +796000 ekin = 12.2078724557425 | erot = 10.2805672453621 | epot = -73.002714324796 | etot = -50.5142746236914 +797000 ekin = 12.1452593713512 | erot = 10.3450171205922 | epot = -73.0045511149551 | etot = -50.5142746230116 +798000 ekin = 11.9451812221276 | erot = 10.4647770415723 | epot = -72.9242328855099 | etot = -50.5142746218099 +799000 ekin = 11.6151944445807 | erot = 10.6460858263548 | epot = -72.7755548911813 | etot = -50.5142746202458 +800000 ekin = 11.1701119660118 | erot = 10.8937791249656 | epot = -72.5781657095174 | etot = -50.51427461854 +801000 ekin = 10.629665013656 | erot = 11.2100289498347 | epot = -72.3539685805472 | etot = -50.5142746170565 +802000 ekin = 10.0162021020309 | erot = 11.5918355781245 | epot = -72.1223122961343 | etot = -50.5142746159789 +803000 ekin = 9.35262484647737 | erot = 12.0292939538184 | epot = -71.8961934158852 | etot = -50.5142746155894 +804000 ekin = 8.66091793166003 | erot = 12.5039909453998 | epot = -71.6791834929657 | etot = -50.5142746159059 +805000 ekin = 7.96269204966891 | erot = 12.9904597148454 | epot = -71.4674263808736 | etot = -50.5142746163593 +806000 ekin = 7.28309911914363 | erot = 13.4637499464485 | epot = -71.2611236823976 | etot = -50.5142746168054 +807000 ekin = 6.64354530303459 | erot = 13.8965012732196 | epot = -71.0543211930884 | etot = -50.5142746168341 +808000 ekin = 6.06569426715366 | erot = 14.2665976072072 | epot = -70.846566490465 | etot = -50.5142746161041 +809000 ekin = 5.57220972267948 | erot = 14.5624309902382 | epot = -70.6489153274645 | etot = -50.5142746145468 +810000 ekin = 5.18560956702054 | erot = 14.7848453683203 | epot = -70.4847295477707 | etot = -50.5142746124298 +811000 ekin = 4.92192373651933 | erot = 14.9394262725043 | epot = -70.3756246213058 | etot = -50.5142746122821 +812000 ekin = 4.78454979622525 | erot = 15.0222979446393 | epot = -70.3211223519872 | etot = -50.5142746111227 +813000 ekin = 4.77811513006738 | erot = 15.0438932856792 | epot = -70.3362830265582 | etot = -50.5142746108117 +814000 ekin = 4.89877766101389 | erot = 15.0134686698061 | epot = -70.426520942417 | etot = -50.514274611597 +815000 ekin = 5.13224364530435 | erot = 14.9341431305339 | epot = -70.5806613892138 | etot = -50.5142746133756 +816000 ekin = 5.45499511248497 | erot = 14.8029157849916 | epot = -70.772185513252 | etot = -50.5142746157755 +817000 ekin = 5.83730378160397 | erot = 14.6128652259528 | epot = -70.9644436259008 | etot = -50.514274618344 +818000 ekin = 6.24705078265335 | erot = 14.35598981918 | epot = -71.1173152225196 | etot = -50.5142746206862 +819000 ekin = 6.65333519872133 | erot = 14.0255937150625 | epot = -71.1932035362944 | etot = -50.5142746225105 +820000 ekin = 7.02931213200585 | erot = 13.6180701133972 | epot = -71.1616568689995 | etot = -50.5142746235965 +821000 ekin = 7.35419181516296 | erot = 13.1344275810971 | epot = -71.002894020028 | etot = -50.5142746237679 +822000 ekin = 7.61452267039641 | erot = 12.5816642165519 | epot = -70.7104615098789 | etot = -50.5142746229306 +823000 ekin = 7.8045791368625 | erot = 11.9738516457396 | epot = -70.2927054037303 | etot = -50.5142746211282 +824000 ekin = 7.9262306248882 | erot = 11.3316465732783 | epot = -69.7721518167056 | etot = -50.5142746185391 +825000 ekin = 7.98855124821598 | erot = 10.6800409975046 | epot = -69.1828668611821 | etot = -50.5142746154616 +826000 ekin = 8.00547556719018 | erot = 10.0465644012408 | epot = -68.5663145807013 | etot = -50.5142746122704 +827000 ekin = 7.99332269052192 | erot = 9.45843415914092 | epot = -67.9660314589833 | etot = -50.5142746093205 +828000 ekin = 7.96824966901498 | erot = 8.94000860860646 | epot = -67.4225328845179 | etot = -50.5142746068965 +829000 ekin = 7.94344804466234 | erot = 8.51150826233098 | epot = -66.9692309121261 | etot = -50.5142746051328 +830000 ekin = 7.92872079696729 | erot = 8.18753713454097 | epot = -66.6305325355413 | etot = -50.514274604033 +831000 ekin = 7.93015445192337 | erot = 7.97742868764142 | epot = -66.4218577430486 | etot = -50.5142746034839 +832000 ekin = 7.95037084502494 | erot = 7.88660237978092 | epot = -66.3512478280359 | etot = -50.51427460323 +833000 ekin = 7.99000871682723 | erot = 7.91841904034366 | epot = -66.4227023604139 | etot = -50.514274603243 +834000 ekin = 8.04830667220843 | erot = 8.07516750499664 | epot = -66.6377487804233 | etot = -50.5142746032182 +835000 ekin = 8.12473779283404 | erot = 8.35958341054817 | epot = -66.9985958064356 | etot = -50.5142746030534 +836000 ekin = 8.2203028286371 | erot = 8.77529454998099 | epot = -67.5098719814022 | etot = -50.5142746027841 +837000 ekin = 8.33787083573966 | erot = 9.32581140973844 | epot = -68.1779568480919 | etot = -50.5142746026137 +838000 ekin = 8.48148351708533 | erot = 10.0120708918567 | epot = -69.0078290118589 | etot = -50.5142746029169 +839000 ekin = 8.65454723392593 | erot = 10.828633989549 | epot = -69.9974558276565 | etot = -50.5142746041816 +840000 ekin = 8.8572489763941 | erot = 11.7591344305728 | epot = -71.1306580137988 | etot = -50.5142746068319 +841000 ekin = 9.084102723943 | erot = 12.7725877225071 | epot = -72.3709650574723 | etot = -50.5142746110221 +842000 ekin = 9.3228644555453 | erot = 13.8222723623197 | epot = -73.6594114343262 | etot = -50.5142746164612 +843000 ekin = 9.55575186020913 | erot = 14.8485908043665 | epot = -74.9186172869775 | etot = -50.5142746224019 +844000 ekin = 9.76305319167583 | erot = 15.7859703765421 | epot = -76.0632981960683 | etot = -50.5142746278504 +845000 ekin = 9.92653283160569 | erot = 16.5722430343749 | epot = -77.0130504982422 | etot = -50.5142746322615 +846000 ekin = 10.0341915121518 | erot = 17.1569368807579 | epot = -77.705403027488 | etot = -50.5142746345783 +847000 ekin = 10.0842269981193 | erot = 17.5059176317059 | epot = -78.1044192648766 | etot = -50.5142746350513 +848000 ekin = 10.0834807369303 | erot = 17.6028014906451 | epot = -78.2005568615335 | etot = -50.5142746339581 +849000 ekin = 10.0452569998271 | erot = 17.4478826304562 | epot = -78.0074142619096 | etot = -50.5142746316263 +850000 ekin = 9.98669392837276 | erot = 17.0565884213337 | epot = -77.5575569780145 | etot = -50.5142746283081 +851000 ekin = 9.92663281888658 | erot = 16.4581424380771 | epot = -76.8990498811812 | etot = -50.5142746242175 +852000 ekin = 9.88421071070815 | erot = 15.6937873465229 | epot = -76.0922726768526 | etot = -50.5142746196215 +853000 ekin = 9.87790001918571 | erot = 14.8136202069001 | epot = -75.2057948409708 | etot = -50.514274614885 +854000 ekin = 9.92462914155201 | erot = 13.8718574790535 | epot = -74.3107612310318 | etot = -50.5142746104263 +855000 ekin = 10.0388102442415 | erot = 12.9213545993191 | epot = -73.4744394501961 | etot = -50.5142746066355 +856000 ekin = 10.2313382537482 | erot = 12.0086601024974 | epot = -72.7542729600268 | etot = -50.5142746037812 +857000 ekin = 10.5087335451001 | erot = 11.1705904124712 | epot = -72.193598559568 | etot = -50.5142746019967 +858000 ekin = 10.8725687503891 | erot = 10.4326544038022 | epot = -71.8194977554779 | etot = -50.5142746012866 +859000 ekin = 11.3192383577338 | erot = 9.80910719600053 | epot = -71.6426201552897 | etot = -50.5142746015554 +860000 ekin = 11.8400783419905 | erot = 9.30419552792422 | epot = -71.658548472561 | etot = -50.5142746026463 +861000 ekin = 12.4218045286565 | erot = 8.91415835014432 | epot = -71.8502374831694 | etot = -50.5142746043686 +862000 ekin = 13.0471595017477 | erot = 8.62956306071713 | epot = -72.1909971690095 | etot = -50.5142746065447 +863000 ekin = 13.6955471607266 | erot = 8.43751332753371 | epot = -72.6473350973154 | etot = -50.5142746090551 +864000 ekin = 14.3434008697606 | erot = 8.32326841739466 | epot = -73.1809438990228 | etot = -50.5142746118675 +865000 ekin = 14.9642125533412 | erot = 8.27104570839966 | epot = -73.7495328767341 | etot = -50.5142746149933 +866000 ekin = 15.528558983782 | erot = 8.26427543445646 | epot = -74.3071090366081 | etot = -50.5142746183696 +867000 ekin = 16.0048844598068 | erot = 8.28609725298643 | epot = -74.8052563345312 | etot = -50.514274621738 +868000 ekin = 16.3618698335787 | erot = 8.32099923217132 | epot = -75.1971436903374 | etot = -50.5142746245874 +869000 ekin = 16.5726647379777 | erot = 8.35789379706738 | epot = -75.4448331613222 | etot = -50.5142746262771 +870000 ekin = 16.6201866860329 | erot = 8.39376845186404 | epot = -75.5282297641825 | etot = -50.5142746262856 +871000 ekin = 16.5016790588276 | erot = 8.43606779502584 | epot = -75.4520214783566 | etot = -50.5142746245031 +872000 ekin = 16.2341552473781 | erot = 8.50234235656206 | epot = -75.2507722228983 | etot = -50.5142746189581 +873000 ekin = 15.876686045947 | erot = 8.61819397760871 | epot = -75.0091546395533 | etot = -50.5142746159976 +874000 ekin = 15.4649107939159 | erot = 8.80433706341398 | epot = -74.783522470903 | etot = -50.5142746135731 +875000 ekin = 15.0262874336432 | erot = 9.07115551084192 | epot = -74.6117175568101 | etot = -50.5142746123251 +876000 ekin = 14.5841946135315 | erot = 9.41501293029907 | epot = -74.513482156385 | etot = -50.5142746125544 +877000 ekin = 14.1547799929905 | erot = 9.81684169520886 | epot = -74.4858963036691 | etot = -50.5142746154698 +878000 ekin = 13.738213635863 | erot = 10.2440638824616 | epot = -74.496552135016 | etot = -50.5142746166914 +879000 ekin = 13.3387592431327 | erot = 10.6587148562512 | epot = -74.5117487187133 | etot = -50.5142746193294 +880000 ekin = 12.9616338661267 | erot = 11.0178947403681 | epot = -74.4938032279389 | etot = -50.5142746214441 +881000 ekin = 12.6124700510745 | erot = 11.2828146493588 | epot = -74.409559322865 | etot = -50.5142746224317 +882000 ekin = 12.3012191623339 | erot = 11.4261723469392 | epot = -74.2416661313924 | etot = -50.5142746221193 +883000 ekin = 12.041684518431 | erot = 11.4352838976379 | epot = -73.9912430369291 | etot = -50.5142746208602 +884000 ekin = 11.8474220294668 | erot = 11.3115013061668 | epot = -73.6731979549861 | etot = -50.5142746193525 +885000 ekin = 11.7257363966337 | erot = 11.0668464612646 | epot = -73.3068574761126 | etot = -50.5142746182143 +886000 ekin = 11.6731647858694 | erot = 10.7200648867792 | epot = -72.9075042902706 | etot = -50.5142746176219 +887000 ekin = 11.6753437833101 | erot = 10.2941390601645 | epot = -72.483757460736 | etot = -50.5142746172613 +888000 ekin = 11.711486867392 | erot = 9.81567994926898 | epot = -72.0414414333002 | etot = -50.5142746166392 +889000 ekin = 11.7608194291218 | erot = 9.31484227781205 | epot = -71.589936322419 | etot = -50.5142746154851 +890000 ekin = 11.8074394677861 | erot = 8.82394323458894 | epot = -71.1456573163221 | etot = -50.514274613947 +891000 ekin = 11.8416000935789 | erot = 8.37408459363945 | epot = -70.7299592997137 | etot = -50.5142746124953 +892000 ekin = 11.8578157118822 | erot = 7.99071522451893 | epot = -70.3628055480302 | etot = -50.514274611629 +893000 ekin = 11.8517025878437 | erot = 7.68991980286949 | epot = -70.0558970023529 | etot = -50.5142746116397 +894000 ekin = 11.8175069853191 | erot = 7.47687356807654 | epot = -69.8086551659019 | etot = -50.5142746125063 +895000 ekin = 11.7474082015216 | erot = 7.34687884495997 | epot = -69.6085616604206 | etot = -50.5142746139391 +896000 ekin = 11.6337519151265 | erot = 7.2892196343865 | epot = -69.4372461644606 | etot = -50.5142746149475 +897000 ekin = 11.4723569946212 | erot = 7.291065702926 | epot = -69.277697313744 | etot = -50.5142746161968 +898000 ekin = 11.2610645581968 | erot = 7.33791947970324 | epot = -69.1132586561133 | etot = -50.5142746182133 +899000 ekin = 10.9996054557354 | erot = 7.4145517356619 | epot = -68.9284318100476 | etot = -50.5142746186504 +900000 ekin = 10.6922844700029 | erot = 7.50755561898882 | epot = -68.7141147070924 | etot = -50.5142746181007 +901000 ekin = 10.3534988307799 | erot = 7.60938036313742 | epot = -68.477153811341 | etot = -50.5142746174237 +902000 ekin = 9.99993129226381 | erot = 7.71616133833331 | epot = -68.2303672467816 | etot = -50.5142746161845 +903000 ekin = 9.65023529513539 | erot = 7.82867685326672 | epot = -67.9931867636195 | etot = -50.5142746152174 +904000 ekin = 9.31666090720493 | erot = 7.95055248574213 | epot = -67.7814880061006 | etot = -50.5142746131536 +905000 ekin = 9.0151678621896 | erot = 8.0931717646355 | epot = -67.6226142378358 | etot = -50.5142746110107 +906000 ekin = 8.76163371709618 | erot = 8.27193436037489 | epot = -67.5478426866915 | etot = -50.5142746092204 +907000 ekin = 8.5671723812097 | erot = 8.50112591566098 | epot = -67.5825729050348 | etot = -50.5142746081642 +908000 ekin = 8.43684994935096 | erot = 8.78986433035733 | epot = -67.7409888877375 | etot = -50.5142746080292 +909000 ekin = 8.36965149839248 | erot = 9.13947702228474 | epot = -68.0234031294551 | etot = -50.5142746087779 +910000 ekin = 8.35959079233856 | erot = 9.54304734368641 | epot = -68.4169127462108 | etot = -50.5142746101858 +911000 ekin = 8.39748118916213 | erot = 9.98695611148845 | epot = -68.8987119125913 | etot = -50.5142746119407 +912000 ekin = 8.47277548193584 | erot = 10.4536385184336 | epot = -69.440688614117 | etot = -50.5142746137475 +913000 ekin = 8.57499585903622 | erot = 10.9245819661982 | epot = -70.0138524406339 | etot = -50.5142746153994 +914000 ekin = 8.69450482126952 | erot = 11.3827140796491 | epot = -70.5914935177333 | etot = -50.5142746168147 +915000 ekin = 8.82261764858011 | erot = 11.8136624663994 | epot = -71.1505547330035 | etot = -50.514274618024 +916000 ekin = 8.95125831585943 | erot = 12.205813355537 | epot = -71.6713462905192 | etot = -50.5142746191227 +917000 ekin = 9.07247170864295 | erot = 12.5495353189923 | epot = -72.1362816478387 | etot = -50.5142746202035 +918000 ekin = 9.17798133020699 | erot = 12.8359656973712 | epot = -72.5282216495145 | etot = -50.5142746219363 +919000 ekin = 9.25795352543698 | erot = 13.0545632678061 | epot = -72.8267914162506 | etot = -50.5142746230075 +920000 ekin = 9.30352764337116 | erot = 13.1980045147644 | epot = -73.0158067819017 | etot = -50.5142746237662 +921000 ekin = 9.30791573962261 | erot = 13.2627586618327 | epot = -73.0849490254433 | etot = -50.514274623988 +922000 ekin = 9.26738318949092 | erot = 13.2504193014433 | epot = -73.0320771144145 | etot = -50.5142746234803 +923000 ekin = 9.18225083009585 | erot = 13.1693406239485 | epot = -72.8658660762015 | etot = -50.5142746221572 +924000 ekin = 9.05737763951813 | erot = 13.035259673007 | epot = -72.60691193261 | etot = -50.5142746200849 +925000 ekin = 8.90197379719792 | erot = 12.8704449082967 | epot = -72.2866933229743 | etot = -50.5142746174796 +926000 ekin = 8.72875558944565 | erot = 12.7013413968575 | epot = -71.9443716009688 | etot = -50.5142746146656 +927000 ekin = 8.55261219802547 | erot = 12.5551881315045 | epot = -71.6220749415216 | etot = -50.5142746119915 +928000 ekin = 8.3890619138423 | erot = 12.4564414994099 | epot = -71.3597780230131 | etot = -50.5142746097609 +929000 ekin = 8.25278751345445 | erot = 12.4238691105587 | epot = -71.1909312321754 | etot = -50.5142746081623 +930000 ekin = 8.15644947631112 | erot = 12.4688675852871 | epot = -71.1395916688729 | etot = -50.5142746072747 +931000 ekin = 8.10980872701606 | erot = 12.5950716573596 | epot = -71.2191549914745 | etot = -50.5142746070989 +932000 ekin = 8.11905369613075 | erot = 12.7988879099669 | epot = -71.43221621371 | etot = -50.5142746076124 +933000 ekin = 8.18618804321149 | erot = 13.070370377796 | epot = -71.7708330298154 | etot = -50.5142746088079 +934000 ekin = 8.30844961722735 | erot = 13.3939295435348 | epot = -72.2166537714582 | etot = -50.514274610696 +935000 ekin = 8.47804287619654 | erot = 13.7488706059529 | epot = -72.7411880951433 | etot = -50.5142746129938 +936000 ekin = 8.68285566583036 | erot = 14.1118670755257 | epot = -73.3089973576053 | etot = -50.5142746162492 +937000 ekin = 8.90506344753319 | erot = 14.4532746107671 | epot = -73.8726126780966 | etot = -50.5142746197963 +938000 ekin = 9.12528575783064 | erot = 14.7395572147996 | epot = -74.3791175958013 | etot = -50.514274623171 +939000 ekin = 9.32644769081306 | erot = 14.9376224440318 | epot = -74.7783447607167 | etot = -50.5142746258718 +940000 ekin = 9.49679607423193 | erot = 15.0191372956862 | epot = -75.0302079974039 | etot = -50.5142746274858 +941000 ekin = 9.63181347032397 | erot = 14.9646422014584 | epot = -75.1107302995718 | etot = -50.5142746277895 +942000 ekin = 9.73459702470586 | erot = 14.766516918386 | epot = -75.0153885698712 | etot = -50.5142746267793 +943000 ekin = 9.81477003781061 | erot = 14.4302129133908 | epot = -74.7592575758477 | etot = -50.5142746246463 +944000 ekin = 9.88637843649583 | erot = 13.9736039564721 | epot = -74.3742570146845 | etot = -50.5142746217166 +945000 ekin = 9.9653878552439 | erot = 13.4246663204191 | epot = -73.9043287940479 | etot = -50.5142746183849 +946000 ekin = 10.0624285978489 | erot = 12.8170998514157 | epot = -73.3938030653617 | etot = -50.514274616097 +947000 ekin = 10.1824129638269 | erot = 12.1848373686378 | epot = -72.8815249460322 | etot = -50.5142746135675 +948000 ekin = 10.3307952063951 | erot = 11.5602780907278 | epot = -72.4053479087891 | etot = -50.5142746116662 +949000 ekin = 10.509160869338 | erot = 10.9707033402967 | epot = -71.9941388200449 | etot = -50.5142746104101 +950000 ekin = 10.7157185620102 | erot = 10.4363928296814 | epot = -71.6663860014597 | etot = -50.5142746097681 +951000 ekin = 10.946102601704 | erot = 9.97090696790417 | epot = -71.4312841792091 | etot = -50.514274609601 +952000 ekin = 11.1944034263922 | erot = 9.58208330473698 | epot = -71.2907613408455 | etot = -50.5142746097163 +953000 ekin = 11.4542745284974 | erot = 9.27371614285239 | epot = -71.2422652812955 | etot = -50.5142746099457 +954000 ekin = 11.7197914420766 | erot = 9.04716566653344 | epot = -71.2812317188213 | etot = -50.5142746102112 +955000 ekin = 11.9858075781877 | erot = 8.90221043235444 | epot = -71.4022926210912 | etot = -50.5142746105491 +956000 ekin = 12.247752601157 | erot = 8.83681504682281 | epot = -71.5988422590654 | etot = -50.5142746110856 +957000 ekin = 12.5001620854987 | erot = 8.84602022699858 | epot = -71.8604569246898 | etot = -50.5142746121925 +958000 ekin = 12.7364419157096 | erot = 8.9202531655527 | epot = -72.1709696948261 | etot = -50.5142746135637 +959000 ekin = 12.9499558169919 | erot = 9.04468571434051 | epot = -72.5089161465906 | etot = -50.5142746152582 +960000 ekin = 13.1339945044549 | erot = 9.20006474954276 | epot = -72.8483338710208 | etot = -50.5142746170231 +961000 ekin = 13.2830442058268 | erot = 9.36494740352057 | epot = -73.1622662278611 | etot = -50.5142746185137 +962000 ekin = 13.3943598105312 | erot = 9.51904370691999 | epot = -73.4276781368386 | etot = -50.5142746193874 +963000 ekin = 13.4693004783907 | erot = 9.64669088359462 | epot = -73.6302659814776 | etot = -50.5142746194923 +964000 ekin = 13.5138667494266 | erot = 9.73885319439184 | epot = -73.7669945625489 | etot = -50.5142746187304 +965000 ekin = 13.5381869821487 | erot = 9.79431086360019 | epot = -73.8467724630455 | etot = -50.5142746172966 +966000 ekin = 13.5561247347474 | erot = 9.81745627102526 | epot = -73.8878556215787 | etot = -50.514274615806 +967000 ekin = 13.5791884000743 | erot = 9.8170082766903 | epot = -73.9104712911977 | etot = -50.5142746144331 +968000 ekin = 13.6156774160484 | erot = 9.80283527473491 | epot = -73.9327873043372 | etot = -50.5142746135539 +969000 ekin = 13.6696213237842 | erot = 9.782357696224 | epot = -73.9662536334143 | etot = -50.5142746134061 +970000 ekin = 13.7395769124221 | erot = 9.75809430149993 | epot = -74.0119458280882 | etot = -50.5142746141662 +971000 ekin = 13.8188233686534 | erot = 9.72517183385525 | epot = -74.0582698180394 | etot = -50.5142746155307 +972000 ekin = 13.8945737116172 | erot = 9.67630144632062 | epot = -74.0851497750791 | etot = -50.5142746171412 +973000 ekin = 13.9510636744438 | erot = 9.60403058386454 | epot = -74.0693688768831 | etot = -50.5142746185747 +974000 ekin = 13.9725505848395 | erot = 9.50361383013663 | epot = -73.9904390344624 | etot = -50.5142746194863 +975000 ekin = 13.9459468247441 | erot = 9.37533024555715 | epot = -73.8355516900162 | etot = -50.514274619715 +976000 ekin = 13.8626234186394 | erot = 9.22504260864496 | epot = -73.6019406466 | etot = -50.5142746193156 +977000 ekin = 13.7190808965563 | erot = 9.06288466719337 | epot = -73.2962401822375 | etot = -50.5142746184878 +978000 ekin = 13.516657166419 | erot = 8.90088911563463 | epot = -72.9318208994998 | etot = -50.5142746174462 +979000 ekin = 13.2607650055488 | erot = 8.75083051915684 | epot = -72.5258701410125 | etot = -50.5142746163069 +980000 ekin = 12.9601438446192 | erot = 8.62327601862502 | epot = -72.0976944783079 | etot = -50.5142746150637 +981000 ekin = 12.6263377400443 | erot = 8.52805592036366 | epot = -71.6686682740438 | etot = -50.5142746136358 +982000 ekin = 12.2732923452504 | erot = 8.47560645871046 | epot = -71.2631734159094 | etot = -50.5142746119486 +983000 ekin = 11.9168085654132 | erot = 8.47829635031043 | epot = -70.9093795257297 | etot = -50.5142746100061 +984000 ekin = 11.5736514704602 | erot = 8.5509697513139 | epot = -70.6388958296981 | etot = -50.5142746079239 +985000 ekin = 11.2603361578165 | erot = 8.71025817930807 | epot = -70.4848689430464 | etot = -50.5142746059218 +986000 ekin = 10.9917013457631 | erot = 8.97258068374094 | epot = -70.478556633814 | etot = -50.51427460431 +987000 ekin = 10.7795065325659 | erot = 9.35090018041219 | epot = -70.6446813164327 | etot = -50.5142746034546 +988000 ekin = 10.6312152806539 | erot = 9.85057203710816 | epot = -70.9960619214831 | etot = -50.514274603721 +989000 ekin = 10.5490976148249 | erot = 10.4650086574415 | epot = -71.528380877651 | etot = -50.5142746053845 +990000 ekin = 10.5298658630342 | erot = 11.1723189856646 | epot = -72.2164594571936 | etot = -50.5142746084948 +991000 ekin = 10.5651233194553 | erot = 11.9345717218068 | epot = -73.0139696539915 | etot = -50.5142746127294 +992000 ekin = 10.6428905940546 | erot = 12.7012555800802 | epot = -73.8584207914926 | etot = -50.5142746173579 +993000 ekin = 10.7501909021507 | erot = 13.4173760270084 | epot = -74.6818415505524 | etot = -50.5142746213933 +994000 ekin = 10.8760849480312 | erot = 14.0344526795298 | epot = -75.4248122515248 | etot = -50.5142746239637 +995000 ekin = 11.0140035497573 | erot = 14.5205029284807 | epot = -76.0487811029377 | etot = -50.5142746246998 +996000 ekin = 11.1622832138247 | erot = 14.8647830969972 | epot = -76.5413409347103 | etot = -50.5142746238884 +997000 ekin = 11.3226561299946 | erot = 15.0754558508696 | epot = -76.9123866031459 | etot = -50.5142746222818 +998000 ekin = 11.4975426712718 | erot = 15.1719516023698 | epot = -77.1837688943373 | etot = -50.5142746206957 +999000 ekin = 11.6875167361815 | erot = 15.1760730282748 | epot = -77.3778643841292 | etot = -50.5142746196729 +1000000 ekin = 11.8899772626335 | erot = 15.1055556567 | epot = -77.5098075386809 | etot = -50.5142746193474 + 1000000 443.20455 -80.663303 3.1534956 -65.61983 -0.0074359672 39304000 +Loop time of 10.6878 on 4 procs for 1000000 steps with 10 atoms + +Performance: 137.913 ns/day, 0.174 hours/ns, 93564.730 timesteps/s, 935.647 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.2507 | 4.5103 | 6.3725 | 53.9 | 42.20 +Bond | 0.14129 | 0.19368 | 0.25474 | 9.5 | 1.81 +Neigh | 0.004024 | 0.0040453 | 0.004073 | 0.0 | 0.04 +Comm | 2.2577 | 4.3405 | 5.6343 | 60.5 | 40.61 +Output | 0.06195 | 0.071184 | 0.095935 | 5.4 | 0.67 +Modify | 0.3976 | 0.46641 | 0.55199 | 10.1 | 4.36 +Other | | 1.102 | | | 10.31 + +Nlocal: 2.5 ave 3 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 7.5 ave 8 max 7 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 9.25 ave 18 max 4 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 3.7 +Ave special neighs/atom = 1.6 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:10 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type new file mode 100644 index 0000000000..32b09c9298 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.4type @@ -0,0 +1,132 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +26 atoms +4 atom types +24 bonds +1 bond types +26 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.088903454828145 -4.022006630398617 0.979450832492054 1 1 1.0016462505133576 0 0 0 +2 2 -3.073273348143933 -6.886121795405585 4.2637967191149935 1 1 1.0016462505133576 0 0 0 +3 3 -1.6015249052848957 -7.954971258517993 7.983259491779774 1 1 1.0016462505133576 0 0 0 +4 4 1.6004494372303046 -7.502206000462345 11.142183230976523 1 1 1.0016462505133576 0 0 0 +5 1 3.9762269824284777 -5.378694720128274 14.092706034736517 1 1 1.0016462505133576 0 0 0 +6 2 5.244098183685422 -2.0736999117014334 17.034635513902522 1 1 1.0016462505133576 0 0 0 +7 3 4.66434547759629 0.9057195140116471 20.406471315843888 1 1 1.0016462505133576 0 0 0 +8 4 3.3770131096003007 2.884613516099349 24.32212902640886 1 1 1.0016462505133576 0 0 0 +9 1 0.7795485088930724 2.8596780468864993 27.93316866219941 1 1 1.0016462505133576 0 0 0 +10 2 -2.220644638122167 1.9976911283301424 30.852747566202943 1 1 1.0016462505133576 0 0 0 +11 3 -3.752108563283866 -0.36118973532266224 34.56060757623137 1 1 1.0016462505133576 0 0 0 +12 4 -4.0981351277114095 -3.3336637232155737 38.03472139175804 1 1 1.0016462505133576 0 0 0 +13 1 -2.580860807366316 -5.296690457458744 41.65233354663661 1 1 1.0016462505133576 0 0 0 +14 4 3.11235736590125 3.9787921540654274 41.61858344700847 2 1 1.0016462505133576 0 0 0 +15 1 4.972174868431865 1.22026293032667 39.080053199424356 2 1 1.0016462505133576 0 0 0 +16 2 6.193349083696695 -1.843990009872412 35.70127548826449 2 1 1.0016462505133576 0 0 0 +17 3 4.85045978654294 -5.086115266816092 32.287814957190825 2 1 1.0016462505133576 0 0 0 +18 4 2.7413887948469777 -6.6667612407190076 28.945688671744993 2 1 1.0016462505133576 0 0 0 +19 1 0.23801913694460985 -6.962572452460229 24.638294488589953 2 1 1.0016462505133576 0 0 0 +20 2 -2.929295143505978 -5.793156995357843 22.155368377440084 2 1 1.0016462505133576 0 0 0 +21 3 -4.874287161624311 -2.6868984302083723 19.162406167006097 2 1 1.0016462505133576 0 0 0 +22 4 -4.466038023713098 -0.16009445500929992 14.199167217812603 2 1 1.0016462505133576 0 0 0 +23 1 -3.805032901797115 1.3047989425274054 9.939919176722297 2 1 1.0016462505133576 0 0 0 +24 2 -0.3645313828582167 2.0504253339486334 6.749830838323167 2 1 1.0016462505133576 0 0 0 +25 3 2.8696234661228 1.1843850873648512 3.5779840008575166 2 1 1.0016462505133576 0 0 0 +26 4 4.584052070339748 -2.4162961106383802 0.4178747538604132 2 1 1.0016462505133576 0 0 0 + +Velocities + 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0.47361246994539824 -0.5810846842200627 +9 8.231216517048786e-05 6.015188190262039e-05 6.125792756154739e-05 -0.4607197796707098 0.5637456934375974 0.26087415190460156 +10 -0.000500147138046807 -0.000463066044342822 0.000355851169196805 -0.36328886676626787 -0.43369687106567045 0.5273136714151697 +11 0.0007757175683907118 -8.926233267161596e-05 -0.0008385947169209714 -0.4808110547195639 0.46086842856246785 -1.2339214306000716 +12 -0.001263650191118318 0.00028219137594863816 -0.0014126973797773772 0.3775783079049196 -0.1807429862945671 2.0452684483124046 +13 -3.2579866050976174e-05 0.0002635521160422669 0.0004611578260851882 -0.7261457161482728 -0.9102614938022983 -0.950223070000176 +14 -0.0004505866261683952 0.0009690259297353478 -0.0013620790360894626 0.7053189033188233 0.2384556381419323 0.771670025066328 +15 0.0011631309106043411 0.00044570587091719976 8.76640977124226e-05 0.6336939456886027 0.23680623944908769 0.16348552253269122 +16 -6.374073980270027e-05 -0.0002931008886831666 0.001121388312515121 -0.22078626344978855 0.4828157321900567 -1.5155692478249987 +17 -0.0010186027342478764 -0.002155869929612435 -0.0002602846290421834 -0.7045426361887308 -0.35130535920917716 -1.3344634305851248 +18 0.0013185658893551267 2.047723112341404e-05 -0.0005696586063762746 -1.6060222297755182 0.09031942024852611 0.9877781291576422 +19 -0.0014036986693625635 0.0012719382904391608 1.897600955961397e-05 0.9208051089916969 -1.6695360996503725 0.9680334678576618 +20 -0.0017040889747209288 0.00025337668854442876 -0.0001691840039087206 -0.5820811149791364 -0.6584676155867104 -0.13895286467266474 +21 -0.0012832301288169161 0.00023432762658239688 0.0004175391014650396 -0.368479743293301 -0.13070387294699928 -0.7972536298008709 +22 0.000425865764618422 0.0005323528439718917 -0.00037084207215630813 -1.987484231007066 -0.8187640783546725 0.8567029127863278 +23 -0.0004662057261624694 -0.0009522140435800978 0.0009625566807134454 0.07570418552326717 -1.5530387610102858 1.0623583182518839 +24 -0.0008020353772621954 0.0006130763545177365 0.000256600283460346 -0.4133480645752746 -1.123177366593782 0.34895664453469977 +25 -0.0007357778484794694 0.0004842720240985607 -0.0010361169830474496 0.23875324331203535 -0.5925750420871833 0.1484289925046781 +26 -0.000301663155222858 0.001775092432198598 -0.0009822913284976214 0.0628202961121918 0.11750852756815655 -0.8762490863383418 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 8 9 +9 1 9 10 +10 1 10 11 +11 1 11 12 +12 1 12 13 +13 1 14 15 +14 1 15 16 +15 1 16 17 +16 1 17 18 +17 1 18 19 +18 1 19 20 +19 1 20 21 +20 1 21 22 +21 1 22 23 +22 1 23 24 +23 1 24 25 +24 1 25 26 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9970278940278272 0.0014876174054512252 0.0750547523448584 0.017319055267040844 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9059171712388804 0.007913225291438054 0.04634256838354512 0.42083705406683053 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.7657426991864452 0.028071560533125216 0.13224385975981257 0.6287779160305484 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5238981696613685 0.0516703526741727 0.1609645534282743 0.8348360887142046 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.30973290897949424 0.0750672191209306 0.23962885621884192 0.9170651279902646 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.050269263744563454 0.08142241031464711 0.09584085715741358 0.9907865170259763 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.3805122714271814 0.08965734720629535 0.057827749665601925 0.9186010683391725 +8 9.999999997766462 9.999999997766462 9.999999997766462 -0.6066322463100545 0.015286960797006149 0.035984536832974555 0.7940206166563465 +9 9.999999997766462 9.999999997766462 9.999999997766462 0.771660293819677 0.02607541526374929 -0.08047223278265907 -0.6303845520092687 +10 9.999999997766462 9.999999997766462 9.999999997766462 0.9119628434851113 0.03686258000931541 -0.11017000132786052 -0.3934812487336936 +11 9.999999997766462 9.999999997766462 9.999999997766462 0.9917294290821066 0.05835078551401739 -0.08073737536574405 -0.08092837290732445 +12 9.999999997766462 9.999999997766462 9.999999997766462 0.9763527785523285 0.06753089597617556 0.004847281702108697 0.205307899901351 +13 9.999999997766462 9.999999997766462 9.999999997766462 0.8553397145502984 0.1399133966151149 0.07233200118835512 0.49354462388392356 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.014416326682630282 -0.533642571147991 0.8442695396252617 0.04718813669228716 +15 9.999999997766462 9.999999997766462 9.999999997766462 0.14095892784917538 -0.2201285495070387 0.9406003462562982 -0.21666792788520955 +16 9.999999997766462 9.999999997766462 9.999999997766462 0.07323967796304806 0.05035907488974361 0.963136526452943 -0.2539053850556888 +17 9.999999997766462 9.999999997766462 9.999999997766462 0.030254986187638885 0.39195467212588947 0.9164794947567249 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9.999999997766462 9.999999997766462 9.999999997766462 0.06694683426684143 -0.46894411325316443 0.8712038661029582 -0.12889283810247346 +26 9.999999997766462 9.999999997766462 9.999999997766462 0.07581973147109407 -0.10215114654759445 0.9759556607577902 -0.17699451916228467 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.8type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.8type new file mode 100644 index 0000000000..a70a71c866 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/data.duplex4.8type @@ -0,0 +1,136 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +26 atoms +8 atom types +24 bonds +1 bond types +26 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 +5 315.8376 +6 315.8376 +7 315.8376 +8 315.8376 + +Atoms # hybrid + +1 1 -5.088903454828145 -4.022006630398617 0.979450832492054 1 1 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---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS Development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ +""" +""" +Creates unique base-pairings to avoid asymmetrical H-bonds. + +Modified to create the bead wall setup. +N_BEADS is the number of beads along one direction, the final system will have N_BEADS^2 beads in the wall. N_BEADS should be set to be odd number. +""" + + +#Define number of base-pairs per turn for B-form DNA +N = 10.5 +#Define distance between the big bead and the centre of mass of the last base-pair +BEAD_OFFSET = 2.0 +WALL_PARTICLE_SIZE = 2.0 +N_BEADS = 11 + +#Number of unique base type groups (1-4) ACGT counts as one group +N_BASE_TYPES = 20 + + +""" +Import basic modules +""" +import sys, os, timeit + +from timeit import default_timer as timer +start_time = timer() +""" +Try to import numpy; if failed, import a local version mynumpy +which needs to be provided +""" +try: + import numpy as np +except: + print("numpy not found. Exiting.", file=sys.stderr) + sys.exit(1) + +""" +Check that the required arguments (box offset and size in simulation units +and the sequence file were provided +""" +try: + box_offset = float(sys.argv[1]) + box_length = float(sys.argv[2]) + infile = sys.argv[3] + if len(sys.argv) == 4: + topo = 'strand' + lk = 0 + elif len(sys.argv) == 5: + topo = 'strand' + lk = int(sys.argv[4]) + +except: + print("Usage: %s <%s> <%s> <%s> <%s> " % (sys.argv[0], \ + "box offset", "box length", "file with sequences", "[Lk]"), file=sys.stderr) + sys.exit(1) +box = np.array ([box_length, box_length, box_length]) + +""" +Try to open the file and fail gracefully if file cannot be opened +""" +try: + inp = open (infile, 'r') + inp.close() +except: + print("Could not open file '%s' for reading. \ + Aborting." % infile, file=sys.stderr) + sys.exit(2) + +# return parts of a string +def partition(s, d): + if d in s: + sp = s.split(d, 1) + return sp[0], d, sp[1] + else: + return s, "", "" + +""" +Define the model constants +""" +# set model constants +PI = np.pi +POS_BASE = 0.4 +POS_BACK = -0.4 +EXCL_RC1 = 0.711879214356 +EXCL_RC2 = 0.335388426126 +EXCL_RC3 = 0.52329943261 + +""" +Define auxiliary variables for the construction of a helix +""" +# center of the double strand +COM_CENTRE_DS = POS_BASE + 0.2 + +# ideal rise between two consecutive nucleotides on the +# same strand which are to be base paired in a duplex +BASE_BASE = 0.3897628551303122 + +# cutoff distance for overlap check +RC2 = 16 + +# squares of the excluded volume distances for overlap check +RC2_BACK = EXCL_RC1**2 +RC2_BASE = EXCL_RC2**2 +RC2_BACK_BASE = EXCL_RC3**2 + +# enumeration to translate from letters to numbers and vice versa +number_to_base = {1 : 'A', 2 : 'C', 3 : 'G', 4 : 'T'} +base_to_number = {'A' : 1, 'a' : 1, 'C' : 2, 'c' : 2, + 'G' : 3, 'g' : 3, 'T' : 4, 't' : 4} + +# auxiliary arrays +positions = [] +a1s = [] +a3s = [] +quaternions = [] + +newpositions = [] +newa1s = [] +newa3s = [] + +basetype = [] +strandnum = [] + +bonds = [] + +""" +Convert local body frame to quaternion DOF +""" +def exyz_to_quat (mya1, mya3): + + mya2 = np.cross(mya3, mya1) + myquat = [1,0,0,0] + + q0sq = 0.25 * (mya1[0] + mya2[1] + mya3[2] + 1.0) + q1sq = q0sq - 0.5 * (mya2[1] + mya3[2]) + q2sq = q0sq - 0.5 * (mya1[0] + mya3[2]) + q3sq = q0sq - 0.5 * (mya1[0] + mya2[1]) + + # some component must be greater than 1/4 since they sum to 1 + # compute other components from it + + if q0sq >= 0.25: + myquat[0] = np.sqrt(q0sq) + myquat[1] = (mya2[2] - mya3[1]) / (4.0*myquat[0]) + myquat[2] = (mya3[0] - mya1[2]) / (4.0*myquat[0]) + myquat[3] = (mya1[1] - mya2[0]) / (4.0*myquat[0]) + elif q1sq >= 0.25: + myquat[1] = np.sqrt(q1sq) + myquat[0] = (mya2[2] - mya3[1]) / (4.0*myquat[1]) + myquat[2] = (mya2[0] + mya1[1]) / (4.0*myquat[1]) + myquat[3] = (mya1[2] + mya3[0]) / (4.0*myquat[1]) + elif q2sq >= 0.25: + myquat[2] = np.sqrt(q2sq) + myquat[0] = (mya3[0] - mya1[2]) / (4.0*myquat[2]) + myquat[1] = (mya2[0] + mya1[1]) / (4.0*myquat[2]) + myquat[3] = (mya3[1] + mya2[2]) / (4.0*myquat[2]) + elif q3sq >= 0.25: + myquat[3] = np.sqrt(q3sq) + myquat[0] = (mya1[1] - mya2[0]) / (4.0*myquat[3]) + myquat[1] = (mya3[0] + mya1[2]) / (4.0*myquat[3]) + myquat[2] = (mya3[1] + mya2[2]) / (4.0*myquat[3]) + + norm = 1.0/np.sqrt(myquat[0]*myquat[0] + myquat[1]*myquat[1] + \ + myquat[2]*myquat[2] + myquat[3]*myquat[3]) + myquat[0] *= norm + myquat[1] *= norm + myquat[2] *= norm + myquat[3] *= norm + + return np.array([myquat[0],myquat[1],myquat[2],myquat[3]]) + +""" +Adds a strand to the system by appending it to the array of previous strands +""" +def add_strands (mynewpositions, mynewa1s, mynewa3s): + overlap = False + + # This is a simple check for each of the particles where for previously + # placed particles i we check whether it overlaps with any of the + # newly created particles j + + print("## Checking for overlaps", file=sys.stdout) + + for i in range(len(positions)): + + p = positions[i] + pa1 = a1s[i] + + for j in range (len(mynewpositions)): + + q = mynewpositions[j] + qa1 = mynewa1s[j] + + # skip particles that are anyway too far away + dr = p - q + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) > RC2: + continue + + # base site and backbone site of the two particles + p_pos_back = p + pa1 * POS_BACK + p_pos_base = p + pa1 * POS_BASE + q_pos_back = q + qa1 * POS_BACK + q_pos_base = q + qa1 * POS_BASE + + # check for no overlap between the two backbone sites + dr = p_pos_back - q_pos_back + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK: + overlap = True + + # check for no overlap between the two base sites + dr = p_pos_base - q_pos_base + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BASE: + overlap = True + + # check for no overlap between backbone site of particle p + # with base site of particle q + dr = p_pos_back - q_pos_base + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK_BASE: + overlap = True + + # check for no overlap between base site of particle p and + # backbone site of particle q + dr = p_pos_base - q_pos_back + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK_BASE: + overlap = True + + # exit if there is an overlap + if overlap: + return False + + # append to the existing list if no overlap is found + if not overlap: + + for p in mynewpositions: + positions.append(p) + for p in mynewa1s: + a1s.append (p) + for p in mynewa3s: + a3s.append (p) + # calculate quaternion from local body frame and append + for ia in range(len(mynewpositions)): + mynewquaternions = exyz_to_quat(mynewa1s[ia],mynewa3s[ia]) + quaternions.append(mynewquaternions) + + return True + +""" +Calculate angle of rotation site to site +""" +def get_angle(bp): + #n, minimal number of bases per turn + n = 10.5 + found = False + while found == False: + turns = bp/n + diff = abs( turns - round(turns)) + if diff < 0.03: + found = True + turns = round(turns)+lk + angle = (360*turns)/bp + angle = round (angle,2) + #angle =round( 360/n,2) + elif n > 11.5: + angle = 35.9 + found = True + else: + n += 0.02 + return angle + + +def get_angle2(bp): + turns = bp/N + lk + angle = (360*turns)/bp + + return angle + + + +""" +Returns the rotation matrix defined by an axis and angle +""" +def get_rotation_matrix(axis, anglest, nbp=0): + # The argument anglest can be either an angle in radiants + # (accepted types are float, int or np.float64 or np.float64) + # or a tuple [angle, units] where angle is a number and + # units is a string. It tells the routine whether to use degrees, + # radiants (the default) or base pairs turns. + if not isinstance (anglest, (np.float64, np.float32, float, int)): + if len(anglest) > 1: + if anglest[1] in ["degrees", "deg", "o"]: + angle = (np.pi / 180.) * (anglest[0]) + elif anglest[1] in ["bp"]: + if nbp == 0: + angle = int(anglest[0]) * (np.pi / 180.) * (35.9) + else: + ang = get_angle2(nbp) + angle = int(anglest[0]) * (np.pi / 180.) * (ang) + else: + angle = float(anglest[0]) + else: + angle = float(anglest[0]) + else: + angle = float(anglest) # in degrees (?) + + axis = np.array(axis) + axis /= np.sqrt(np.dot(axis, axis)) + + ct = np.cos(angle) + st = np.sin(angle) + olc = 1. - ct + x, y, z = axis + + return np.array([[olc*x*x+ct, olc*x*y-st*z, olc*x*z+st*y], + [olc*x*y+st*z, olc*y*y+ct, olc*y*z-st*x], + [olc*x*z-st*y, olc*y*z+st*x, olc*z*z+ct]]) + +""" +Generates the position and orientation vectors of a +(single or double) strand from a sequence string +""" +def generate_strand(bp, sequence=None, start_pos=np.array([0, 0, 0]), \ + dir=np.array([0, 0, 1]), perp=False, double=True, rot=0.): + # generate empty arrays + mynewpositions, mynewa1s, mynewa3s = [], [], [] + + # cast the provided start_pos array into a numpy array + start_pos = np.array(start_pos, dtype=float) + + # overall direction of the helix + dir = np.array(dir, dtype=float) + #if sequence == None: + # sequence = np.random.randint(1, 5, bp) + + # the elseif here is most likely redundant + #elif len(sequence) != bp: + # n = bp - len(sequence) + # sequence += np.random.randint(1, 5, n) + # print("sequence is too short, adding %d random bases" % n, file=sys.stderr) + + # normalize direction + dir_norm = np.sqrt(np.dot(dir,dir)) + if dir_norm < 1e-10: + print("direction must be a valid vector,\ + defaulting to (0, 0, 1)", file=sys.stderr) + dir = np.array([0, 0, 1]) + else: dir /= dir_norm + + # find a vector orthogonal to dir to act as helix direction, + # if not provided switch off random orientation + if perp is None or perp is False: + v1 = np.random.random_sample(3) + # comment in to suppress randomized base vector + v1 = [1,0,0] + v1 -= dir * (np.dot(dir, v1)) + v1 /= np.sqrt(sum(v1*v1)) + else: + v1 = perp; + + # generate rotational matrix representing the overall rotation of the helix + R0 = get_rotation_matrix(dir, rot) + + # rotation matrix corresponding to one step along the helix + R = get_rotation_matrix(dir, [1, "bp"],bp) + + # set the vector a1 (backbone to base) to v1 + a1 = v1 + + # apply the global rotation to a1 + a1 = np.dot(R0, a1) + + # set the position of the fist backbone site to start_pos + rb = np.array(start_pos) + + # set a3 to the direction of the helix + a3 = dir + + for i in range(bp): + # work out the position of the centre of mass of the nucleotide + rcom = rb - COM_CENTRE_DS * a1 + + # append to newpositions + mynewpositions.append(rcom) + mynewa1s.append(a1) + mynewa3s.append(a3) + + # if we are not at the end of the helix, we work out a1 and rb for the + # next nucleotide along the helix + if i != bp - 1: + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + # if we are working on a double strand, we do a cycle similar + # to the previous one but backwards + if double == True: + a1 = -a1 + a3 = -dir + R = R.transpose() + for i in range(bp): + rcom = rb - COM_CENTRE_DS * a1 + mynewpositions.append (rcom) + mynewa1s.append (a1) + mynewa3s.append (a3) + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + + #Calculate the positions of the bead wall + + last_base1 = mynewpositions[int( len(mynewpositions)/2 - 1) ] + last_base2 = mynewpositions[int( len(mynewpositions)/2) ] + mid_point = (last_base1 + last_base2) / 2 + + NN = N_BEADS**2 + p1 = [mid_point[0] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[1] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[2] + BEAD_OFFSET ] + for i in range(N_BEADS): + for j in range(N_BEADS): + position = [ p1[0] + 2*i*WALL_PARTICLE_SIZE, p1[1] + 2*j*WALL_PARTICLE_SIZE, p1[2]] + mynewa1s.append([1,0,0]) + mynewa3s.append([1,0,0]) + mynewpositions.append(position) + + assert (len (mynewpositions) > 0) + + return [mynewpositions, mynewa1s, mynewa3s] + + + +""" +Main function for this script. +Reads a text file with the following format: +- Each line contains the sequence for a single strand (A,C,G,T) +- Lines beginning with the keyword 'DOUBLE' produce double-stranded DNA + +Ex: Two ssDNA (single stranded DNA) +ATATATA +GCGCGCG + +Ex: Two strands, one double stranded, the other single stranded. +DOUBLE AGGGCT +CCTGTA + +""" + +def read_strands(filename): + try: + infile = open (filename) + except: + print("Could not open file '%s'. Aborting." % filename, file=sys.stderr) + sys.exit(2) + + # This block works out the number of nucleotides and strands by reading + # the number of non-empty lines in the input file and the number of letters, + # taking the possible DOUBLE keyword into account. + nstrands, nnucl, nbonds = 0, 0, 0 + lines = infile.readlines() + for line in lines: + line = line.upper().strip() + if len(line) == 0: + continue + if line[:6] == 'DOUBLE': + line = line.split()[1] + length = len(line) + print("## Found duplex of %i base pairs" % length, file=sys.stdout) + nnucl += 2*length + nstrands += 2 + nbonds+= 2*length + + else: + line = line.split()[0] + length = len(line) + print("## Found single strand of %i bases" % length, file=sys.stdout) + nnucl += length + nstrands += 1 + if topo == 'ring': + nbonds =+ length + else: + nbonds += length+1 + # rewind the sequence input file + infile.seek(0) + + print("## nstrands, nnucl = ", nstrands, nnucl, file=sys.stdout) + + # generate the data file in LAMMPS format + try: + out = open ("data.oxdna", "w") + except: + print("Could not open data file for writing. Aborting.", file=sys.stderr) + sys.exit(2) + + lines = infile.readlines() + nlines = len(lines) + i = 1 + myns = 0 + noffset = 1 + + for line in lines: + line = line.upper().strip() + + # skip empty lines + if len(line) == 0: + i += 1 + continue + + # block for duplexes: last argument of the generate function + # is set to 'True' + if line[:6] == 'DOUBLE': + line = line.split()[1] + length = len(line) + seq = [(base_to_number[x]) for x in line] + seq = np.array(seq,dtype=int) + n_a, n_c, n_g, n_t = 0, 0, 0, 0 + for s in range(seq.size): + if seq[s] == 1: + n_a += 1 + elif seq[s] == 2: + n_c += 1 + elif seq[s] ==3: + n_g += 1 + elif seq[s] == 4: + n_t += 1 + smallest_n_bases = n_c + if n_a < n_c: + smallest_n_bases = n_a + if smallest_n_bases > n_t: + smallest_n_bases = n_t + if smallest_n_bases > n_g: + smallest_n_bases = n_g + + if smallest_n_bases < N_BASE_TYPES: + print('## Not enough occurrences of base types in the sequence for ' + str(N_BASE_TYPES)) + print('## unique base types, switching to ' + str(smallest_n_bases) + ' unique types') + else: + smallest_n_bases = N_BASE_TYPES + + a, c, g, t = -3, -2, -1, 0 + for s in range(seq.size): + if seq[s] == 1: + if a < (smallest_n_bases*4-3): + a += 4 + else: + a = 1 + seq[s] = a + + elif seq[s] == 2: + if c < (smallest_n_bases*4-2): + c += 4 + else: + c = 2 + seq[s] = c + + elif seq[s] == 3: + if g < (smallest_n_bases*4-1): + g += 4 + else: + g = 3 + seq[s] = g + elif seq[s] == 4: + if t < (smallest_n_bases*4): + t += 4 + else: + t = 4 + seq[s] = t + + + + myns += 1 + + for b in range(length): + basetype.append(seq[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + + + noffset += length + + # create the sequence of the second strand as made of + # complementary bases + #seq2 = [5-s for s in seq] + seq2 = seq + for s in range(seq2.size): + if seq2[s]%4 == 1: + seq2[s] += 3 + elif seq2[s]%4 == 2: + seq2[s] += 1 + elif seq2[s]%4 == 3: + seq2[s] -= 1 + elif seq2[s]%4 == 0: + seq2[s] -= 3 + + #seq2.reverse() + + myns += 1 + + for b in range(length): + basetype.append(seq2[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + + + #create wall bead types + bead_type = 4*smallest_n_bases + 1 + for i in range(N_BEADS**2): + + basetype.append(bead_type) + basetype.append(bead_type) + strandnum.append(bead_type) + strandnum.append(bead_type) + #bonds.append([length, noffset + length]) + #bonds.append([length+1, noffset + length]) + + noffset += length + + print("## Created duplex of %i bases" % (2*length), file=sys.stdout) + + # generate random position of the first nucleotide + com = box_offset + np.random.random_sample(3) * box + # comment out to randomize + com = [0,0,0] + + # generate the random direction of the helix + axis = np.random.random_sample(3) + # comment out to randomize + axis = [0,0,1] + axis /= np.sqrt(np.dot(axis, axis)) + + # use the generate function defined above to create + # the position and orientation vector of the strand + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + else: + newpositions, newa1s, newa3s = generate_strand(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + + # generate a new position for the strand until it does not overlap + # with anything already present + start = timer() + while not add_strands(newpositions, newa1s, newa3s): + com = box_offset + np.random.random_sample(3) * box + axis = np.random.random_sample(3) + axis /= np.sqrt(np.dot(axis, axis)) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + else: + newpositions, newa1s, newa3s = generate_strand(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + print("## Trying %i" % i, file=sys.stdout) + end = timer() + print("## Added duplex of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \ + (2*length, i, nlines, end-start, len(positions), nnucl), file=sys.stdout) + + # block for single strands: last argument of the generate function + # is set to 'False' + else: + length = len(line) + seq = [(base_to_number[x]) for x in line] + + myns += 1 + for b in range(length): + basetype.append(seq[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + if topo == 'ring': + bondpair = [noffset, noffset + length-1] + bonds.append(bondpair) + noffset += length + + + # generate random position of the first nucleotide + com = box_offset + np.random.random_sample(3) * box + # comment out to randomize + com = [-30,0,0] + + # generate the random direction of the helix + axis = np.random.random_sample(3) + # comment out to randomize + axis = [0,0,1] + axis /= np.sqrt(np.dot(axis, axis)) + + print("## Created single strand of %i bases" % length, file=sys.stdout) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + else: + newpositions, newa1s, newa3s = generate_strand(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + start = timer() + while not add_strands(newpositions, newa1s, newa3s): + com = box_offset + np.random.random_sample(3) * box + axis = np.random.random_sample(3) + axis /= np.sqrt(np.dot(axis, axis)) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + + else: + newpositions, newa1s, newa3s = generate_strand(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + print("## Trying %i" % (i), file=sys.stdout) + end = timer() + print("## Added single strand of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \ + (length, i, nlines, end-start,len(positions), nnucl), file=sys.stdout) + + i += 1 + + # sanity check + #if not len(positions) == nnucl: + # print(len(positions), nnucl) + # raise AssertionError + nnucl = nnucl + (N_BEADS**2) + nbonds -= 4 + + out.write('# LAMMPS data file\n') + out.write('%d atoms\n' % nnucl) + out.write('%d ellipsoids\n' % nnucl) + out.write('%d bonds\n' % nbonds) + out.write('\n') + out.write('%d atom types\n' %bead_type ) + out.write('1 bond types\n') + out.write('\n') + out.write('# System size\n') + out.write('%f %f xlo xhi\n' % (box_offset,box_offset+box_length)) + out.write('%f %f ylo yhi\n' % (box_offset,box_offset+box_length)) + out.write('%f %f zlo zhi\n' % (0,box_length)) + + #out.write('\n') + #out.write('Masses\n') + #out.write('\n') + #out.write('1 3.1575\n') + #out.write('2 3.1575\n') + #out.write('3 3.1575\n') + #out.write('4 3.1575\n') + #out.write('5 3.1575\n') + + # for each nucleotide print a line under the headers + # Atoms, Velocities, Ellipsoids and Bonds + out.write('\n') + out.write(\ + '# Atom-ID, type, position, molecule-ID, ellipsoid flag, density\n') + out.write('Atoms\n') + out.write('\n') + + for i in range(nnucl): + out.write('%d %d %22.15le %22.15le %22.15le %d 1 1\n' \ + % (i+1, basetype[i], \ + positions[i][0], positions[i][1], positions[i][2], \ + strandnum[i])) + + out.write('\n') + out.write('# Atom-ID, translational, rotational velocity\n') + out.write('Velocities\n') + out.write('\n') + + for i in range(nnucl): + out.write("%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n" \ + % (i+1,0.0,0.0,0.0,0.0,0.0,0.0)) + + out.write('\n') + out.write('# Atom-ID, shape, quaternion\n') + out.write('Ellipsoids\n') + out.write('\n') + + for i in range(nnucl): + out.write(\ + "%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n" \ + % (i+1,1.1739845031423408,1.1739845031423408,1.1739845031423408, \ + quaternions[i][0],quaternions[i][1], quaternions[i][2],quaternions[i][3])) + + out.write('\n') + out.write('# Bond topology\n') + out.write('Bonds\n') + out.write('\n') + + for i in range(nbonds): + if i < nbonds-2: + out.write("%d %d %d %d\n" % (i+1,1,bonds[i][0],bonds[i][1])) + #else: + + #out.write("%d %d %d %d\n" % (i+1,2,bonds[i][0],bonds[i][1])) + + out.close() + + print("## Wrote data to 'data.oxdna'", file=sys.stdout) + print("## DONE", file=sys.stdout) + +# call the above main() function, which executes the program +read_strands (infile) + +end_time=timer() +runtime = end_time-start_time +hours = runtime/3600 +minutes = (runtime-np.rint(hours)*3600)/60 +seconds = (runtime-np.rint(hours)*3600-np.rint(minutes)*60)%60 +print("## Total runtime %ih:%im:%.2fs" % (hours,minutes,seconds), file=sys.stdout) diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type new file mode 100644 index 0000000000..f88547c423 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.4type @@ -0,0 +1,87 @@ +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} + variable basemod equal ${base}%4 + if "${basemod} == 1" then & + "variable comp equal ${base}+3" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then & + "variable comp equal ${base}+1" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type new file mode 100644 index 0000000000..c3bf6ee207 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/in.duplex4.8type @@ -0,0 +1,87 @@ +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass + +group all type 1 4 + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} + variable basemod equal ${base}%4 + if "${basemod} == 1" then & + "variable comp equal ${base}+3" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then & + "variable comp equal ${base}+1" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 new file mode 100644 index 0000000000..c468ee24ff --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 26 settings made for mass +26 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 22.8379863364631 | erot = 20.8727077214658 | epot = -223.40247948455 | etot = -179.691785426621 +2000 ekin = 22.7811305214841 | erot = 22.642319354707 | epot = -224.256117760205 | etot = -178.832667884014 +3000 ekin = 23.3007102476489 | erot = 24.7866780853993 | epot = -225.012681837824 | etot = -176.925293504776 +4000 ekin = 22.7903421051578 | erot = 24.569247173836 | epot = -225.53962239349 | etot = -178.180033114497 +5000 ekin = 22.19925646023 | erot = 25.6289473462429 | epot = -225.721034396187 | etot = -177.892830589714 +6000 ekin = 22.3860723428343 | erot = 25.7078570981677 | epot = -225.520727206183 | etot = -177.426797765181 +7000 ekin = 22.6093903901514 | erot = 24.8279594754098 | epot = -225.139767140542 | etot = -177.702417274981 +8000 ekin = 22.3366506221221 | erot = 25.3490822995746 | epot = -224.659830672346 | etot = -176.97409775065 +9000 ekin = 22.1017491922176 | erot = 23.8561173282126 | epot = -224.102470196007 | etot = -178.144603675577 +10000 ekin = 21.3469487217786 | erot = 23.034985278251 | epot = -223.591750396367 | etot = -179.209816396337 +11000 ekin = 20.5717104541852 | erot = 24.8615565294047 | epot = -223.484019303241 | etot = -178.050752319652 +12000 ekin = 20.411935484151 | erot = 25.1271441409211 | epot = -223.751373801975 | etot = -178.212294176903 +13000 ekin = 20.2798810279148 | erot = 24.281806390477 | epot = -224.390777503839 | etot = -179.829090085447 +14000 ekin = 19.6242363441233 | erot = 26.8542751690783 | epot = -225.215820819941 | etot = -178.73730930674 +15000 ekin = 20.0818097074935 | erot = 29.2937195480841 | epot = -226.167773981604 | etot = -176.792244726026 +16000 ekin = 19.6823418822516 | erot = 30.3811175824271 | epot = -227.408076260742 | etot = -177.344616796063 +17000 ekin = 19.5450698280734 | erot = 32.5391774659612 | epot = -228.808347823448 | etot = -176.724100529413 +18000 ekin = 20.0756319264279 | erot = 33.5672084608192 | epot = -230.110512386278 | etot = -176.467671999031 +19000 ekin = 19.6603874622079 | erot = 32.528542938808 | epot = -231.207417420873 | etot = -179.018487019857 +20000 ekin = 19.5984395633796 | erot = 31.3606067961676 | epot = -232.171981685224 | etot = -181.212935325677 +21000 ekin = 19.8375798064082 | erot = 31.8939937172914 | epot = -232.880097232772 | etot = -181.148523709072 +22000 ekin = 19.9286085655832 | erot = 30.5391742384594 | epot = -233.322303895413 | etot = -182.85452109137 +23000 ekin = 20.1661434732298 | erot = 30.6973170954371 | epot = -233.687536932121 | etot = -182.824076363455 +24000 ekin = 20.5065436368894 | erot = 30.0297091428477 | epot = -233.956998583432 | etot = -183.420745803695 +25000 ekin = 20.529858609709 | erot = 27.1945410830961 | epot = -233.994416252181 | etot = -186.270016559376 +26000 ekin = 20.699035687076 | erot = 29.09174515188 | epot = -233.720969470337 | etot = -183.930188631381 +27000 ekin = 20.7350777764672 | erot = 28.5961324745054 | epot = -233.307821216305 | etot = -183.976610965332 +28000 ekin = 21.1532240716935 | erot = 27.7486079543453 | epot = -232.966688262262 | etot = -184.064856236223 +29000 ekin = 21.3118506902676 | erot = 25.736471201621 | epot = -232.759622611367 | etot = -185.711300719478 +30000 ekin = 20.9513131899827 | erot = 26.876741160358 | epot = -232.673474007172 | etot = -184.845419656831 +31000 ekin = 21.3216486612277 | erot = 26.2777465254033 | epot = -232.609223688159 | etot = -185.009828501528 +32000 ekin = 22.0969166841928 | erot = 24.7959897585166 | epot = -232.612526553891 | etot = -185.719620111181 +33000 ekin = 22.875370966078 | erot = 24.1467590540463 | epot = -232.688992091586 | etot = -185.666862071462 +34000 ekin = 23.5405053823873 | erot = 22.7415684492007 | epot = -232.615611352503 | etot = -186.333537520915 +35000 ekin = 23.7257555349787 | erot = 26.8191624133874 | epot = -232.23498680623 | etot = -181.690068857864 +36000 ekin = 23.2515945340346 | erot = 23.8280794869285 | epot = -231.753024246269 | etot = -184.673350225306 +37000 ekin = 23.8513426401361 | erot = 25.6368246142449 | epot = -231.060980894716 | etot = -181.572813640335 +38000 ekin = 23.8781935722645 | erot = 22.7747736894791 | epot = -230.152104757751 | etot = -183.499137496008 +39000 ekin = 23.3884393320053 | erot = 22.6925700673075 | epot = -229.140534316443 | etot = -183.05952491713 +40000 ekin = 22.7413687353909 | erot = 21.4736378452411 | epot = -228.265631373339 | etot = -184.050624792707 +41000 ekin = 23.2348935054145 | erot = 21.0108525021673 | epot = -227.75573531584 | etot = -183.509989308258 +42000 ekin = 23.3940171890425 | erot = 22.1904243568237 | epot = -227.643506146239 | etot = -182.059064600373 +43000 ekin = 23.2681022018539 | erot = 21.7837756583263 | epot = -227.855518729869 | etot = -182.803640869689 +44000 ekin = 23.5393535337972 | erot = 20.7730908198455 | epot = -228.246566278463 | etot = -183.93412192482 +45000 ekin = 24.1405649747358 | erot = 20.1728652780817 | epot = -228.807425059799 | etot = -184.493994806982 +46000 ekin = 24.585245817982 | erot = 21.0236670642408 | epot = -229.213686304167 | etot = -183.604773421944 +47000 ekin = 24.1560413910622 | erot = 19.6811193727542 | epot = -229.413234324251 | etot = -185.576073560435 +48000 ekin = 23.5246878727431 | erot = 19.721180663017 | epot = -229.434759182691 | etot = -186.188890646931 +49000 ekin = 23.1670415745661 | erot = 22.5501021659482 | epot = -229.177266193688 | etot = -183.460122453174 +50000 ekin = 22.8223612259816 | erot = 22.567605149626 | epot = -228.600859944765 | etot = -183.210893569157 +51000 ekin = 22.9120987888545 | erot = 21.0527888961203 | epot = -227.77037262561 | etot = -183.805484940635 +52000 ekin = 22.187626079843 | erot = 20.5194847365121 | epot = -226.835169897986 | etot = -184.128059081631 +53000 ekin = 21.3650052806676 | erot = 20.2770735131344 | epot = -225.807155710179 | etot = -184.165076916377 +54000 ekin = 20.4303417025859 | erot = 17.9973021512008 | epot = -224.896097666587 | etot = -186.468453812801 +55000 ekin = 19.714913763396 | erot = 18.5590407326034 | epot = -224.06259658443 | etot = -185.788642088431 +56000 ekin = 19.685159503242 | erot = 20.0732971833202 | epot = -223.279023832763 | etot = -183.520567146201 +57000 ekin = 19.060196259904 | erot = 18.256095629202 | epot = -222.84333391372 | etot = -185.527042024614 +58000 ekin = 18.5841091049986 | erot = 19.1515036320309 | epot = -222.696024269362 | etot = -184.960411532333 +59000 ekin = 18.0414625414599 | erot = 18.2275847003703 | epot = -222.821981249891 | etot = -186.55293400806 +60000 ekin = 18.2103913071538 | erot = 18.4755642418172 | epot = -223.234305836724 | etot = -186.548350287753 +61000 ekin = 17.9869947125514 | erot = 22.4458503852164 | epot = -223.797760245785 | etot = -183.364915148017 +62000 ekin = 18.1431070502485 | erot = 21.7652022985207 | epot = -224.318306232552 | etot = -184.409996883783 +63000 ekin = 17.973357520257 | erot = 21.6688824771829 | epot = -224.735623623494 | etot = -185.093383626054 +64000 ekin = 17.8102495654737 | erot = 21.8723940899094 | epot = -225.323991291355 | etot = -185.641347635972 +65000 ekin = 18.0338529130483 | erot = 22.1181740951059 | epot = -225.877150411024 | etot = -185.72512340287 +66000 ekin = 18.1822893834801 | erot = 21.7465005263719 | epot = -226.185684363613 | etot = -186.256894453761 +67000 ekin = 18.5240194292997 | erot = 23.3964917870366 | epot = -226.365163861592 | etot = -184.444652645256 +68000 ekin = 18.5155376828975 | erot = 20.9719183620335 | epot = -226.451473665725 | etot = -186.964017620794 +69000 ekin = 18.6323014683072 | erot = 20.588171070637 | epot = -226.648083130375 | etot = -187.427610591431 +70000 ekin = 19.5343933745558 | erot = 17.5472322005953 | epot = -226.977679956235 | etot = -189.896054381084 +71000 ekin = 20.2276605685904 | erot = 16.3663260398183 | epot = -227.393323574632 | etot = -190.799336966224 +72000 ekin = 20.3130284812279 | erot = 16.4497414610662 | epot = -228.013381961156 | etot = -191.250612018862 +73000 ekin = 21.0477998518383 | erot = 15.4406791831341 | epot = -228.675590564562 | etot = -192.187111529589 +74000 ekin = 21.7371512650598 | erot = 17.5352725761175 | epot = -229.494527276336 | etot = -190.222103435159 +75000 ekin = 22.6680122759915 | erot = 18.5419401178599 | epot = -230.463408123768 | etot = -189.253455729917 +76000 ekin = 23.0346115082234 | erot = 19.8636379382539 | epot = -231.254905942531 | etot = -188.356656496053 +77000 ekin = 23.2797429827865 | erot = 19.7434715156692 | epot = -231.721208677509 | etot = -188.697994179053 +78000 ekin = 23.4106393811464 | erot = 19.4211385461251 | epot = -231.892259154973 | etot = -189.060481227701 +79000 ekin = 23.4632537757978 | erot = 18.8653049537082 | epot = -231.690998177985 | etot = -189.362439448479 +80000 ekin = 23.3884971334889 | erot = 18.1174271773692 | epot = -231.118174876358 | etot = -189.6122505655 +81000 ekin = 23.5022754315906 | erot = 17.1755695884554 | epot = -230.398467043008 | etot = -189.720622022962 +82000 ekin = 23.0472842217945 | erot = 17.2373445724549 | epot = -229.638468243904 | etot = -189.353839449655 +83000 ekin = 21.5042588722365 | erot = 16.786367445308 | epot = -228.921540236372 | etot = -190.630913918827 +84000 ekin = 22.1329940094216 | erot = 16.2632055631471 | epot = -228.335250260719 | etot = -189.93905068815 +85000 ekin = 20.9154057430379 | erot = 16.6557644544218 | epot = -227.803085954943 | etot = -190.231915757484 +86000 ekin = 20.6981517687592 | erot = 18.6120855140407 | epot = -227.283699712715 | etot = -187.973462429915 +87000 ekin = 20.7059776963377 | erot = 18.1357410469598 | epot = -226.805480829165 | etot = -187.963762085867 +88000 ekin = 20.5112535017457 | erot = 17.8809983821762 | epot = -226.459696318129 | etot = -188.067444434207 +89000 ekin = 20.6525596514182 | erot = 20.4133880492623 | epot = -226.205468820861 | etot = -185.139521120181 +90000 ekin = 20.695293192409 | erot = 20.3370512782838 | epot = -225.953852764959 | etot = -184.921508294267 +91000 ekin = 19.7682690703159 | erot = 23.8787808356902 | epot = -225.655385288229 | etot = -182.008335382223 +92000 ekin = 19.6828792607911 | erot = 22.5766537107148 | epot = -225.535582585193 | etot = -183.276049613687 +93000 ekin = 19.3048520995758 | erot = 20.6317228268703 | epot = -225.547774602348 | etot = -185.611199675902 +94000 ekin = 19.028411935034 | erot = 20.0568093447086 | epot = -225.530355910562 | etot = -186.445134630819 +95000 ekin = 18.5452655948058 | erot = 22.9286015621929 | epot = -225.523849045322 | etot = -184.049981888323 +96000 ekin = 18.3728256439782 | erot = 25.039495486179 | epot = -225.537862748503 | etot = -182.125541618346 +97000 ekin = 17.9426894203414 | erot = 28.5848563795549 | epot = -225.638824537989 | etot = -179.111278738092 +98000 ekin = 17.5850264746273 | erot = 26.5739649306284 | epot = -225.648647927869 | etot = -181.489656522613 +99000 ekin = 17.3808762582936 | erot = 24.7289180187015 | epot = -225.594130307751 | etot = -183.484336030756 +100000 ekin = 17.3273680270292 | erot = 22.7273796979409 | epot = -225.299321148282 | etot = -185.244573423312 +101000 ekin = 17.0042319903592 | erot = 20.8052793029198 | epot = -225.102935121042 | etot = -187.293423827763 +102000 ekin = 17.05502613973 | erot = 21.316603586839 | epot = -224.890904735916 | etot = -186.519275009347 +103000 ekin = 17.2263904973081 | erot = 20.3710964353458 | epot = -224.753273552475 | etot = -187.155786619821 +104000 ekin = 16.7943747317823 | erot = 21.7185799033818 | epot = -224.555386740442 | etot = -186.042432105278 +105000 ekin = 16.6865175024786 | erot = 20.0200455556502 | epot = -224.47221260965 | etot = -187.765649551522 +106000 ekin = 16.5925867843767 | erot = 21.7048075291456 | epot = -224.380087441128 | etot = -186.082693127606 +107000 ekin = 17.2054452998434 | erot = 22.6546685111546 | epot = -224.481631442089 | etot = -184.621517631091 +108000 ekin = 16.9267033337673 | erot = 23.5631418034102 | epot = -224.898081411902 | etot = -184.408236274724 +109000 ekin = 17.3821452346864 | erot = 25.9049365088352 | epot = -225.621226955643 | etot = -182.334145212121 +110000 ekin = 17.5124448065073 | erot = 27.8801611895846 | epot = -226.410419972689 | etot = -181.017813976598 +111000 ekin = 18.5487245393564 | erot = 25.6736058140268 | epot = -227.167416210036 | etot = -182.945085856652 +112000 ekin = 19.8365999588111 | erot = 24.2751230291775 | epot = -227.944028021488 | etot = -183.832305033499 +113000 ekin = 20.1722859000849 | erot = 25.3603047130775 | epot = -228.958826647654 | etot = -183.426236034491 +114000 ekin = 20.2870180696113 | erot = 25.6800990417157 | epot = -230.17458939254 | etot = -184.207472281213 +115000 ekin = 21.3318566501428 | erot = 27.1697329853562 | epot = -231.444909631325 | etot = -182.943319995826 +116000 ekin = 22.4210844135644 | erot = 26.004420936002 | epot = -232.710476417833 | etot = -184.284971068267 +117000 ekin = 24.3405871824212 | erot = 25.2077444956265 | epot = -233.933190998453 | etot = -184.384859320406 +118000 ekin = 25.0884094969948 | erot = 26.5527557651617 | epot = -235.048390081924 | etot = -183.407224819767 +119000 ekin = 25.4315051787003 | erot = 26.1546643641889 | epot = -235.858317413788 | etot = -184.272147870899 +120000 ekin = 24.9629495355357 | erot = 25.2895225128999 | epot = -236.253529746916 | etot = -186.00105769848 +121000 ekin = 26.094755391151 | erot = 26.5212744850534 | epot = -236.079647472315 | etot = -183.46361759611 +122000 ekin = 26.1701918491875 | erot = 24.3510759857483 | epot = -235.493876868904 | etot = -184.972609033969 +123000 ekin = 26.4005875446556 | erot = 20.1865632708939 | epot = -234.709375372604 | etot = -188.122224557054 +124000 ekin = 26.3381579249386 | erot = 19.6639335950121 | epot = -233.989222703183 | etot = -187.987131183233 +125000 ekin = 25.4027453417305 | erot = 19.6503648681598 | epot = -233.10224654375 | etot = -188.04913633386 +126000 ekin = 25.3255704653777 | erot = 20.0698371771056 | epot = -232.162556032928 | etot = -186.767148390445 +127000 ekin = 25.0742564529078 | erot = 19.3577482138169 | epot = -231.22010681212 | etot = -186.788102145396 +128000 ekin = 24.1452145463861 | erot = 20.722592883018 | epot = -230.30707206278 | etot = -185.439264633376 +129000 ekin = 24.1836343798902 | erot = 21.1668068192837 | epot = -229.557734556381 | etot = -184.207293357207 +130000 ekin = 23.6272916857115 | erot = 21.0608635320181 | epot = -228.86842777514 | etot = -184.180272557411 +131000 ekin = 23.7733250641655 | erot = 21.7026182128681 | epot = -228.196470483987 | etot = -182.720527206954 +132000 ekin = 22.235523086447 | erot = 22.2423990709498 | epot = -227.377132642704 | etot = -182.899210485307 +133000 ekin = 21.7697258915644 | erot = 21.0688536119307 | epot = -226.678873870809 | etot = -183.840294367314 +134000 ekin = 22.0334013998118 | erot = 23.6876876537064 | epot = -226.110477401204 | etot = -180.389388347686 +135000 ekin = 21.2888725174031 | erot = 23.8731522967533 | epot = -225.586596896472 | etot = -180.424572082316 +136000 ekin = 21.1112833844234 | erot = 23.1441906006998 | epot = -225.02986093909 | etot = -180.774386953966 +137000 ekin = 20.3417544623754 | erot = 19.8373378818128 | epot = -224.306720617089 | etot = -184.127628272901 +138000 ekin = 20.6378655675457 | erot = 20.7041461431297 | epot = -223.935090515208 | etot = -182.593078804533 +139000 ekin = 20.6358768684418 | erot = 19.6349119675149 | epot = -223.695388728766 | etot = -183.42459989281 +140000 ekin = 21.2970180334091 | erot = 20.9859430093584 | epot = -223.44632370732 | etot = -181.163362664552 +141000 ekin = 20.7458666897953 | erot = 22.008168038219 | epot = -223.471675354103 | etot = -180.717640626089 +142000 ekin = 21.6581543402664 | erot = 22.1925330545729 | epot = -223.759999018087 | etot = -179.909311623248 +143000 ekin = 22.137676382598 | erot = 19.8438720355801 | epot = -223.992076444275 | etot = -182.010528026097 +144000 ekin = 21.4512214487569 | erot = 21.2911862274696 | epot = -224.211315350262 | etot = -181.468907674035 +145000 ekin = 21.1677590228455 | erot = 20.1765379829327 | epot = -224.433855912986 | etot = -183.089558907207 +146000 ekin = 21.2954143160548 | erot = 22.315786511802 | epot = -224.708745433142 | etot = -181.097544605285 +147000 ekin = 20.9304440285978 | erot = 24.2948847043021 | epot = -224.826442145057 | etot = -179.601113412157 +148000 ekin = 20.9920002123677 | erot = 25.1867007165295 | epot = -225.027893064869 | etot = -178.849192135972 +149000 ekin = 20.4937916688861 | erot = 25.3412194127539 | epot = -225.235228138764 | etot = -179.400217057124 +150000 ekin = 20.240788496008 | erot = 24.5936585831824 | epot = -225.22294490262 | etot = -180.38849782343 +151000 ekin = 20.1765587397768 | erot = 23.3198992588029 | epot = -224.965480891794 | etot = -181.469022893215 +152000 ekin = 19.9049224846628 | erot = 22.8007918896868 | epot = -224.714024114794 | etot = -182.008309740445 +153000 ekin = 20.2049676657018 | erot = 22.194787629535 | epot = -224.584122527196 | etot = -182.184367231959 +154000 ekin = 20.2787333086907 | erot = 23.5668471416538 | epot = -224.632505362968 | etot = -180.786924912624 +155000 ekin = 20.54327508537 | erot = 21.0208344632846 | epot = -225.11524693997 | etot = -183.551137391316 +156000 ekin = 21.1891534249123 | erot = 21.9641402966851 | epot = -225.922181500193 | etot = -182.768887778596 +157000 ekin = 21.9241933405022 | erot = 22.2820243127273 | epot = -226.791928428935 | etot = -182.585710775706 +158000 ekin = 22.1128564636274 | erot = 21.6071323400673 | epot = -227.681294121914 | etot = -183.961305318219 +159000 ekin = 21.9706527338173 | erot = 23.0889220586676 | epot = -228.293622590392 | etot = -183.234047797907 +160000 ekin = 22.1766068917265 | erot = 24.537009024834 | epot = -228.724261272436 | etot = -182.010645355876 +161000 ekin = 22.2585263955668 | erot = 26.3988206054411 | epot = -229.153198320277 | etot = -180.495851319269 +162000 ekin = 23.9956799056614 | erot = 29.0208643540612 | epot = -229.511788677983 | etot = -176.49524441826 +163000 ekin = 24.0427671853836 | erot = 28.5149092203014 | epot = -229.882700364651 | etot = -177.325023958966 +164000 ekin = 24.6404986309622 | erot = 29.8954353563838 | epot = -230.05653220386 | etot = -175.520598216514 +165000 ekin = 25.37837451169 | erot = 29.3458474374449 | epot = -230.021956695543 | etot = -175.297734746409 +166000 ekin = 24.5018301159861 | erot = 27.0572013521953 | epot = -229.807404132493 | etot = -178.248372664311 +167000 ekin = 24.3635902860623 | erot = 25.1004090825066 | epot = -229.418996399617 | etot = -179.954997031048 +168000 ekin = 24.0782799291434 | erot = 23.6106192667051 | epot = -228.790493183835 | etot = -181.101593987986 +169000 ekin = 23.5408370855421 | erot = 21.779214731184 | epot = -228.096753694582 | etot = -182.776701877856 +170000 ekin = 23.3042056991829 | erot = 22.5887621937051 | epot = -227.644704595797 | etot = -181.751736702909 +171000 ekin = 23.1139069856327 | erot = 25.56161061645 | epot = -227.386750672406 | etot = -178.711233070323 +172000 ekin = 22.4125455911307 | erot = 23.9879390948077 | epot = -227.478440821498 | etot = -181.07795613556 +173000 ekin = 21.1650772689554 | erot = 24.037053824746 | epot = -228.027795739756 | etot = -182.825664646054 +174000 ekin = 21.5377174768009 | erot = 25.6623168386594 | epot = -228.810113267544 | etot = -181.610078952084 +175000 ekin = 21.2673885173618 | erot = 25.3358091366212 | epot = -229.601669873776 | etot = -182.998472219792 +176000 ekin = 22.0549078764628 | erot = 25.1987886573552 | epot = -230.199173516198 | etot = -182.94547698238 +177000 ekin = 22.1952451140842 | erot = 26.2074019384157 | epot = -230.449490408395 | etot = -182.046843355895 +178000 ekin = 22.6474601747908 | erot = 23.8569097796671 | epot = -230.486903876126 | etot = -183.982533921668 +179000 ekin = 22.5332951614051 | erot = 24.1586648743825 | epot = -230.249582873377 | etot = -183.55762283759 +180000 ekin = 22.9130954884035 | erot = 22.1104613694639 | epot = -229.757677624187 | etot = -184.73412076632 +181000 ekin = 22.5830672584554 | erot = 20.450357914035 | epot = -229.205005015184 | etot = -186.171579842693 +182000 ekin = 21.7744390453032 | erot = 20.3565453634741 | epot = -228.578765211469 | etot = -186.447780802691 +183000 ekin = 21.3156414739578 | erot = 21.1055168403748 | epot = -227.936610643158 | etot = -185.515452328825 +184000 ekin = 21.4060237522632 | erot = 20.8540585363569 | epot = -227.278789217958 | etot = -185.018706929338 +185000 ekin = 21.4522029742182 | erot = 19.9268287024307 | epot = -226.747540479433 | etot = -185.368508802785 +186000 ekin = 21.1983246906017 | erot = 21.4683722301386 | epot = -226.354347511139 | etot = -183.687650590399 +187000 ekin = 19.690535005356 | erot = 21.6640179195446 | epot = -225.994223499083 | etot = -184.639670574183 +188000 ekin = 19.3802922890703 | erot = 20.3716521999867 | epot = -225.572007065283 | etot = -185.820062576226 +189000 ekin = 18.4695751736414 | erot = 20.9528614806743 | epot = -225.247637250638 | etot = -185.825200596322 +190000 ekin = 17.4681116945173 | erot = 22.2496740454142 | epot = -224.805249640785 | etot = -185.087463900853 +191000 ekin = 16.6191337946719 | erot = 21.4193312202814 | epot = -224.294610310801 | etot = -186.256145295848 +192000 ekin = 16.0143800470349 | erot = 23.3693680596585 | epot = -223.718710211147 | etot = -184.334962104454 +193000 ekin = 15.7997901257216 | erot = 22.8225508042988 | epot = -223.089938646114 | etot = -184.467597716093 +194000 ekin = 15.2217453118598 | erot = 22.7325306996813 | epot = -222.625275149846 | etot = -184.670999138305 +195000 ekin = 15.1719099531695 | erot = 22.4876618724485 | epot = -222.099560622719 | etot = -184.439988797101 +196000 ekin = 15.3343672188822 | erot = 20.7775889118734 | epot = -221.597631501452 | etot = -185.485675370697 +197000 ekin = 14.766048091889 | erot = 19.7842334059676 | epot = -221.252213948545 | etot = -186.701932450688 +198000 ekin = 14.7770693853773 | erot = 20.3688380244553 | epot = -220.957884756875 | etot = -185.811977347042 +199000 ekin = 14.6937058517326 | erot = 22.6205548299113 | epot = -220.829895321234 | etot = -183.51563463959 +200000 ekin = 15.8653653492245 | erot = 20.8741496651364 | epot = -220.921168840223 | etot = -184.181653825862 +201000 ekin = 16.8728289108128 | erot = 23.0954953178473 | epot = -221.24134564708 | etot = -181.27302141842 +202000 ekin = 17.1574797353138 | erot = 22.285557506037 | epot = -221.513124761678 | etot = -182.070087520327 +203000 ekin = 18.4748883214853 | erot = 21.1472224923989 | epot = -221.731230109427 | etot = -182.109119295543 +204000 ekin = 19.2325496005105 | erot = 20.9923779560698 | epot = -221.821935938326 | etot = -181.597008381746 +205000 ekin = 18.4255902998036 | erot = 21.6289651382083 | epot = -222.10565061528 | etot = -182.051095177268 +206000 ekin = 18.5468871013068 | erot = 22.2892911055978 | epot = -222.480026344849 | etot = -181.643848137944 +207000 ekin = 18.9799810220236 | erot = 25.3769178031176 | epot = -222.656627081049 | etot = -178.299728255907 +208000 ekin = 18.985044800951 | erot = 26.4647809474189 | epot = -222.71751731042 | etot = -177.26769156205 +209000 ekin = 19.7564462509297 | erot = 23.7060464556116 | epot = -222.835034583459 | etot = -179.372541876917 +210000 ekin = 18.930059047627 | erot = 21.9791265973624 | epot = -222.75013900049 | etot = -181.840953355501 +211000 ekin = 19.3637206258675 | erot = 20.2144155977342 | epot = -222.884011041863 | etot = -183.305874818262 +212000 ekin = 18.6127906086045 | erot = 18.7836957734051 | epot = -223.131977986675 | etot = -185.735491604666 +213000 ekin = 18.6207275953171 | erot = 18.079576040676 | epot = -223.568944156785 | etot = -186.868640520792 +214000 ekin = 18.0525593583566 | erot = 20.9785428305194 | epot = -224.281741393784 | etot = -185.250639204908 +215000 ekin = 18.4181697813342 | erot = 21.5844731751551 | epot = -225.36589716156 | etot = -185.363254205071 +216000 ekin = 18.1283838147148 | erot = 26.0258037718262 | epot = -226.609028691632 | etot = -182.454841105091 +217000 ekin = 18.5976564529797 | erot = 25.2672310084213 | epot = -227.604708371557 | etot = -183.739820910156 +218000 ekin = 18.6146376310641 | erot = 23.8235521999893 | epot = -228.575434081834 | etot = -186.13724425078 +219000 ekin = 19.3665245563789 | erot = 24.0423091654174 | epot = -229.487172233029 | etot = -186.078338511233 +220000 ekin = 19.0674806968353 | erot = 24.8437141420456 | epot = -230.380897501689 | etot = -186.469702662808 +221000 ekin = 18.7605746437215 | erot = 26.6882095060636 | epot = -231.213347501054 | etot = -185.764563351269 +222000 ekin = 18.2601086357985 | erot = 26.2872383665376 | epot = -231.899871459307 | etot = -187.352524456971 +223000 ekin = 18.450698620632 | erot = 26.0465542803085 | epot = -232.337267696155 | etot = -187.840014795214 +224000 ekin = 18.9891330599031 | erot = 27.8638375428931 | epot = -232.528415379388 | etot = -185.675444776592 +225000 ekin = 19.4927747283068 | erot = 25.801864264556 | epot = -232.780900379235 | etot = -187.486261386372 +226000 ekin = 19.1531460973279 | erot = 30.4806630263034 | epot = -233.077183634691 | etot = -183.44337451106 +227000 ekin = 18.60714463341 | erot = 30.1777908886287 | epot = -232.964109027209 | etot = -184.179173505171 +228000 ekin = 18.4858074214198 | erot = 31.561135296702 | epot = -232.632194016111 | etot = -182.585251297989 +229000 ekin = 18.121165512591 | erot = 31.2764316650807 | epot = -232.253052683513 | etot = -182.855455505842 +230000 ekin = 17.8908234673042 | erot = 27.5438052529654 | epot = -231.968720310839 | etot = -186.534091590569 +231000 ekin = 17.4046011153877 | erot = 24.8124690524392 | epot = -231.614857480412 | etot = -189.397787312585 +232000 ekin = 16.726949239043 | erot = 25.4479901290198 | epot = -231.298988676823 | etot = -189.12404930876 +233000 ekin = 17.4181301789806 | erot = 25.6698394160172 | epot = -231.284274641405 | etot = -188.196305046407 +234000 ekin = 17.2837229866899 | erot = 24.7490838826286 | epot = -231.292369116174 | etot = -189.259562246856 +235000 ekin = 17.8418429383167 | erot = 21.8691418097328 | epot = -231.251575822849 | etot = -191.5405910748 +236000 ekin = 18.2280444396042 | erot = 22.4776949586945 | epot = -231.507293467971 | etot = -190.801554069672 +237000 ekin = 17.5170325906195 | erot = 23.8831905837694 | epot = -232.09911142057 | etot = -190.698888246182 +238000 ekin = 17.5370495415089 | erot = 23.1397896153992 | epot = -232.813601469978 | etot = -192.13676231307 +239000 ekin = 18.5035461424359 | erot = 23.6314853899781 | epot = -233.424851371331 | etot = -191.289819838917 +240000 ekin = 18.2400558551285 | erot = 25.7782971635906 | epot = -233.735423678076 | etot = -189.717070659357 +241000 ekin = 18.3026727766783 | erot = 24.4472869908134 | epot = -233.913575321003 | etot = -191.163615553511 +242000 ekin = 17.7115212204843 | erot = 24.995729162613 | epot = -234.050352631169 | etot = -191.343102248072 +243000 ekin = 17.2078487224333 | erot = 23.9090981344856 | epot = -234.125136273026 | etot = -193.008189416107 +244000 ekin = 16.2099036691328 | erot = 23.5424124480185 | epot = -234.271072794161 | etot = -194.51875667701 +245000 ekin = 16.2853237680124 | erot = 25.6013260460874 | epot = -234.567326279749 | etot = -192.680676465649 +246000 ekin = 15.9877124738648 | erot = 26.4618528423917 | epot = -234.907254123649 | etot = -192.457688807393 +247000 ekin = 16.278912642661 | erot = 25.6305025080533 | epot = -235.38224025519 | etot = -193.472825104476 +248000 ekin = 16.1891212016019 | erot = 26.7270438066868 | epot = -235.85693800343 | etot = -192.940772995142 +249000 ekin = 16.2464500192795 | erot = 27.0261014884008 | epot = -236.177986894745 | etot = -192.905435387065 +250000 ekin = 15.9341143953265 | erot = 30.8738949363089 | epot = -236.535496633727 | etot = -189.727487302092 +251000 ekin = 15.8028184849003 | erot = 32.1505879831005 | epot = -236.688974719602 | etot = -188.735568251601 +252000 ekin = 16.7909168467857 | erot = 32.8335558099614 | epot = -236.645831434934 | etot = -187.021358778187 +253000 ekin = 16.9139273743643 | erot = 29.2781158099218 | epot = -236.579277646039 | etot = -190.387234461753 +254000 ekin = 16.6934725608083 | erot = 29.105191471631 | epot = -236.457570337498 | etot = -190.658906305059 +255000 ekin = 16.9530894051165 | erot = 28.561900354835 | epot = -236.494291914548 | etot = -190.979302154596 +256000 ekin = 16.8565757743705 | erot = 26.1542309529602 | epot = -236.815950729242 | etot = -193.805144001911 +257000 ekin = 16.585149543856 | erot = 27.2044624689905 | epot = -237.076180448211 | etot = -193.286568435365 +258000 ekin = 16.9649893297413 | erot = 29.5003144318717 | epot = -237.125813775239 | etot = -190.660510013626 +259000 ekin = 16.8759816443281 | erot = 28.8592698754747 | epot = -237.185288834274 | etot = -191.450037314471 +260000 ekin = 16.9796890464332 | erot = 27.618877966906 | epot = -237.312226590128 | etot = -192.713659576789 +261000 ekin = 17.1257291800673 | erot = 26.9320058611979 | epot = -237.262614695238 | etot = -193.204879653972 +262000 ekin = 17.6923394447622 | erot = 27.2700259360803 | epot = -237.143815143362 | etot = -192.18144976252 +263000 ekin = 17.8430352696419 | erot = 25.086676238323 | epot = -236.946345380794 | etot = -194.016633872829 +264000 ekin = 18.0391753861997 | erot = 26.3317958950567 | epot = -236.678672413504 | etot = -192.307701132247 +265000 ekin = 18.013924761071 | erot = 25.5680520302975 | epot = -236.424056901965 | etot = -192.842080110596 +266000 ekin = 17.6154269767062 | erot = 23.675123094962 | epot = -235.997667559883 | etot = -194.707117488214 +267000 ekin = 17.6622486381387 | erot = 26.2267112931792 | epot = -235.553502063923 | etot = -191.664542132605 +268000 ekin = 17.8125223357387 | erot = 27.363444164387 | epot = -235.09406638475 | etot = -189.918099884624 +269000 ekin = 17.4475328870398 | erot = 28.702098419643 | epot = -234.302641461941 | etot = -188.153010155258 +270000 ekin = 17.3046917858623 | erot = 29.7195013929747 | epot = -233.361041913271 | etot = -186.336848734434 +271000 ekin = 17.142474619254 | erot = 29.9663485879831 | epot = -232.456072910032 | etot = -185.347249702795 +272000 ekin = 17.1520876922752 | erot = 28.8349700847661 | epot = -231.55505567112 | etot = -185.567997894079 +273000 ekin = 16.529132536504 | erot = 28.0012512077314 | epot = -230.483093897511 | etot = -185.952710153276 +274000 ekin = 16.0104360170946 | erot = 26.9274909329307 | epot = -229.230529801711 | etot = -186.292602851686 +275000 ekin = 15.5159445897247 | erot = 25.0461733638716 | epot = -227.842923326835 | etot = -187.280805373238 +276000 ekin = 15.3290449735773 | erot = 22.6013849304136 | epot = -226.645721417409 | etot = -188.715291513418 +277000 ekin = 14.8998254086663 | erot = 21.4368139643109 | epot = -225.632942921213 | etot = -189.296303548235 +278000 ekin = 14.6883229783611 | erot = 21.764246814846 | epot = -224.505045285419 | etot = -188.052475492212 +279000 ekin = 14.8047270727149 | erot = 21.9101300703525 | epot = -223.591887497535 | etot = -186.877030354468 +280000 ekin = 15.1052613957242 | erot = 21.2019638470283 | epot = -222.930554266676 | etot = -186.623329023924 +281000 ekin = 15.9185405703085 | erot = 22.7554995785104 | epot = -222.496264131452 | etot = -183.822223982633 +282000 ekin = 15.7118745407237 | erot = 21.6184112020448 | epot = -222.111847398432 | etot = -184.781561655664 +283000 ekin = 15.6333488922702 | erot = 21.465780561396 | epot = -221.697448312628 | etot = -184.598318858962 +284000 ekin = 15.959853189633 | erot = 21.5564118521706 | epot = -221.456027263584 | etot = -183.93976222178 +285000 ekin = 16.1804948749226 | erot = 20.7957823598973 | epot = -221.442032618529 | etot = -184.465755383709 +286000 ekin = 16.2437780433302 | erot = 22.0029966684091 | epot = -221.48947785587 | etot = -183.242703144131 +287000 ekin = 16.5860527634174 | erot = 21.2347797551117 | epot = -221.681437402569 | etot = -183.86060488404 +288000 ekin = 17.4777982920666 | erot = 22.9676186033132 | epot = -222.210097097494 | etot = -181.764680202114 +289000 ekin = 19.2022256495172 | erot = 21.806988434862 | epot = -223.03555219086 | etot = -182.026338106481 +290000 ekin = 20.6029736081834 | erot = 21.6756942552161 | epot = -223.927958525587 | etot = -181.649290662188 +291000 ekin = 21.0325637238795 | erot = 25.0635435951381 | epot = -224.954298339301 | etot = -178.858191020283 +292000 ekin = 21.9992014565845 | erot = 24.5675448811519 | epot = -226.014147345555 | etot = -179.447401007819 +293000 ekin = 22.8449936736823 | erot = 26.0971097085354 | epot = -227.039865181468 | etot = -178.09776179925 +294000 ekin = 24.2424273090434 | erot = 22.3242335931344 | epot = -227.698192270626 | etot = -181.131531368448 +295000 ekin = 25.1430321033927 | erot = 22.81093656589 | epot = -228.272133548427 | etot = -180.318164879144 +296000 ekin = 25.4190616181137 | erot = 23.5935920052844 | epot = -228.827919142591 | etot = -179.815265519193 +297000 ekin = 24.1157580511247 | erot = 24.5278953829289 | epot = -229.421950081214 | etot = -180.77829664716 +298000 ekin = 24.1091297661069 | erot = 24.3527158051324 | epot = -229.912795380237 | etot = -181.450949808998 +299000 ekin = 24.1889413361173 | erot = 28.3512815530446 | epot = -230.356799401626 | etot = -177.816576512464 +300000 ekin = 24.2163939347386 | erot = 26.6122585649448 | epot = -230.754469972665 | etot = -179.925817472982 +301000 ekin = 23.9473801903426 | erot = 27.8600078683744 | epot = -231.048868063292 | etot = -179.241480004575 +302000 ekin = 23.6699655332583 | erot = 27.5610103980966 | epot = -231.2462622361 | etot = -180.015286304745 +303000 ekin = 23.8797875069283 | erot = 29.2034880593161 | epot = -231.3115724611 | etot = -178.228296894856 +304000 ekin = 22.73106672979 | erot = 27.7503022429659 | epot = -231.512470993041 | etot = -181.031102020285 +305000 ekin = 22.1016085656468 | erot = 27.0493993901605 | epot = -231.718355828267 | etot = -182.56734787246 +306000 ekin = 21.3693097984681 | erot = 26.2537086929049 | epot = -231.891297103593 | etot = -184.26827861222 +307000 ekin = 21.0324320589055 | erot = 24.6230768163623 | epot = -232.14138641287 | etot = -186.485877537602 +308000 ekin = 20.1154566391106 | erot = 21.7787557790717 | epot = -232.402656379528 | etot = -190.508443961346 +309000 ekin = 19.6646153697248 | erot = 24.2524356353678 | epot = -232.726752497782 | etot = -188.809701492689 +310000 ekin = 19.506055878272 | erot = 23.0558815582429 | epot = -232.894728269794 | etot = -190.332790833279 +311000 ekin = 19.4366809731017 | erot = 23.3044474838376 | epot = -232.852507372457 | etot = -190.111378915517 +312000 ekin = 18.9851206753984 | erot = 23.3056434770267 | epot = -232.658571091316 | etot = -190.367806938891 +313000 ekin = 18.456476357187 | erot = 22.3541198734799 | epot = -232.226835699179 | etot = -191.416239468512 +314000 ekin = 17.5964963597534 | erot = 24.280152514809 | epot = -231.840379924947 | etot = -189.963731050385 +315000 ekin = 17.4204244485737 | erot = 23.6514203760144 | epot = -231.530486492869 | etot = -190.45864166828 +316000 ekin = 16.1724163728655 | erot = 22.698801275189 | epot = -231.308288231255 | etot = -192.4370705832 +317000 ekin = 16.1754961975214 | erot = 24.7458837009842 | epot = -231.086735374031 | etot = -190.165355475525 +318000 ekin = 15.6276186513821 | erot = 25.4598581999699 | epot = -230.874800576949 | etot = -189.787323725597 +319000 ekin = 15.2218658312374 | erot = 26.310179302591 | epot = -230.890983487464 | etot = -189.358938353635 +320000 ekin = 14.5086838632118 | erot = 25.5779207778604 | epot = -230.835599614339 | etot = -190.748994973267 +321000 ekin = 14.3605129926004 | erot = 24.3299501149204 | epot = -230.738948206952 | etot = -192.048485099431 +322000 ekin = 14.3610877203126 | erot = 22.9310291497487 | epot = -230.65305378356 | etot = -193.360936913499 +323000 ekin = 14.7688305230875 | erot = 22.2970860063464 | epot = -230.465569924266 | etot = -193.399653394832 +324000 ekin = 14.9355157274789 | erot = 21.6250944927411 | epot = -230.284210305093 | etot = -193.723600084873 +325000 ekin = 14.671493713112 | erot = 19.7302049638664 | epot = -230.227419340871 | etot = -195.825720663893 +326000 ekin = 14.9234987156657 | erot = 18.5568938196644 | epot = -230.211337706826 | etot = -196.730945171496 +327000 ekin = 15.4129696630397 | erot = 18.0709384490326 | epot = -230.259317350117 | etot = -196.775409238045 +328000 ekin = 16.3932927560713 | erot = 18.0499060967779 | epot = -230.447119407116 | etot = -196.003920554267 +329000 ekin = 17.4064272548349 | erot = 17.712742044302 | epot = -230.608667384644 | etot = -195.489498085507 +330000 ekin = 17.9751565884689 | erot = 20.51547017577 | epot = -230.944813706002 | etot = -192.454186941763 +331000 ekin = 18.0313803560148 | erot = 22.5739918453344 | epot = -231.277621168628 | etot = -190.672248967279 +332000 ekin = 18.15147843611 | erot = 22.8208528087548 | epot = -231.623777285706 | etot = -190.651446040841 +333000 ekin = 18.0930465656663 | erot = 21.9771411609275 | epot = -231.923848859364 | etot = -191.85366113277 +334000 ekin = 17.7728125353381 | erot = 23.128955301666 | epot = -232.169505006005 | etot = -191.267737169001 +335000 ekin = 19.0031630375606 | erot = 23.3897776040612 | epot = -232.460034619601 | etot = -190.067093977979 +336000 ekin = 19.5591765342243 | erot = 25.3697311547745 | epot = -232.739268822111 | etot = -187.810361133113 +337000 ekin = 19.8563675404798 | erot = 27.3439820813804 | epot = -232.906112080656 | etot = -185.705762458796 +338000 ekin = 19.751099035653 | erot = 24.921360312315 | epot = -232.758554071368 | etot = -188.0860947234 +339000 ekin = 19.9050741791919 | erot = 25.5301605485524 | epot = -232.417171827705 | etot = -186.98193709996 +340000 ekin = 19.8794162185109 | erot = 25.9787598068518 | epot = -231.88072644563 | etot = -186.022550420267 +341000 ekin = 19.9454216521201 | erot = 24.1566390151013 | epot = -231.212127397362 | etot = -187.11006673014 +342000 ekin = 19.9237875292304 | erot = 26.4019287790718 | epot = -230.32153874995 | etot = -183.995822441648 +343000 ekin = 19.1115068720885 | erot = 22.5948467356212 | epot = -229.503208394896 | etot = -187.796854787186 +344000 ekin = 18.3079084943896 | erot = 23.107837537118 | epot = -228.898967466162 | etot = -187.483221434654 +345000 ekin = 18.4650460950013 | erot = 23.8173535141912 | epot = -228.453285301913 | etot = -186.17088569272 +346000 ekin = 18.0304251681423 | erot = 23.3440747631772 | epot = -228.183574545935 | etot = -186.809074614615 +347000 ekin = 17.5483582122927 | erot = 23.0282517992432 | epot = -227.908297752933 | etot = -187.331687741398 +348000 ekin = 17.622359603253 | erot = 22.2176773752137 | epot = -227.687080765617 | etot = -187.847043787151 +349000 ekin = 18.1160269661089 | erot = 23.5048787159375 | epot = -227.62230627499 | etot = -186.001400592943 +350000 ekin = 18.4237634534031 | erot = 23.3245531376522 | epot = -227.749080027053 | etot = -186.000763435998 +351000 ekin = 18.7086532226307 | erot = 23.8443722630501 | epot = -227.802083115351 | etot = -185.24905762967 +352000 ekin = 18.4929053608692 | erot = 23.3879966472946 | epot = -228.059952926951 | etot = -186.179050918787 +353000 ekin = 18.9161069388645 | erot = 23.2227449598892 | epot = -228.455593201501 | etot = -186.316741302748 +354000 ekin = 19.0977071534437 | erot = 26.1711894049523 | epot = -228.863332747988 | etot = -183.594436189592 +355000 ekin = 18.8408988656362 | erot = 25.4820466037911 | epot = -229.149897752163 | etot = -184.826952282736 +356000 ekin = 18.0073291494761 | erot = 26.6233733651629 | epot = -229.30066738625 | etot = -184.669964871611 +357000 ekin = 17.7607082496061 | erot = 25.2859928393404 | epot = -229.131821622954 | etot = -186.085120534008 +358000 ekin = 17.3110477472649 | erot = 23.858172364184 | epot = -228.730492207362 | etot = -187.561272095913 +359000 ekin = 17.2747418765998 | erot = 22.3862089851412 | epot = -228.089331840306 | etot = -188.428380978565 +360000 ekin = 17.2627985134611 | erot = 22.0449155343728 | epot = -227.380056681146 | etot = -188.072342633312 +361000 ekin = 16.7022908865183 | erot = 20.1648887982823 | epot = -226.685841413765 | etot = -189.818661728965 +362000 ekin = 16.5236886103148 | erot = 17.367003581832 | epot = -226.179176639549 | etot = -192.288484447402 +363000 ekin = 16.6039189858822 | erot = 16.0035347935122 | epot = -225.740790574137 | etot = -193.133336794742 +364000 ekin = 15.9788934900066 | erot = 16.6121483003756 | epot = -225.114863846841 | etot = -192.523822056459 +365000 ekin = 15.1431317526968 | erot = 16.9097471834361 | epot = -224.479846480109 | etot = -192.426967543976 +366000 ekin = 14.3990111988618 | erot = 17.0852361664414 | epot = -223.860574415737 | etot = -192.376327050434 +367000 ekin = 14.7093223353035 | erot = 19.9259917527912 | epot = -223.239871274407 | etot = -188.604557186313 +368000 ekin = 14.4767524017819 | erot = 19.8571324274854 | epot = -222.763305586433 | etot = -188.429420757165 +369000 ekin = 14.5295526109511 | erot = 19.4653517852366 | epot = -222.374285556898 | etot = -188.37938116071 +370000 ekin = 14.6624229936735 | erot = 18.4895700260451 | epot = -222.141224908878 | etot = -188.98923188916 +371000 ekin = 14.5457820238232 | erot = 17.1607101368225 | epot = -222.091600781158 | etot = -190.385108620512 +372000 ekin = 14.3765645142415 | erot = 18.3396365891572 | epot = -222.422609627797 | etot = -189.706408524398 +373000 ekin = 14.7873291899404 | erot = 18.9757135731518 | epot = -223.205572088605 | etot = -189.442529325513 +374000 ekin = 15.7125804964135 | erot = 21.4180777064736 | epot = -224.094929147205 | etot = -186.964270944318 +375000 ekin = 15.9971371168641 | erot = 19.8267795606279 | epot = -225.189250395173 | etot = -189.365333717681 +376000 ekin = 16.6671924038023 | erot = 19.2635449216383 | epot = -226.559332642176 | etot = -190.628595316735 +377000 ekin = 17.7603728345199 | erot = 18.779994279654 | epot = -227.963757986198 | etot = -191.423390872024 +378000 ekin = 18.1886050864902 | erot = 20.8441911699424 | epot = -229.547369091145 | etot = -190.514572834712 +379000 ekin = 19.033100220467 | erot = 20.072237741282 | epot = -231.143533498054 | etot = -192.038195536305 +380000 ekin = 19.3958875215032 | erot = 21.4029492342147 | epot = -232.694529537328 | etot = -191.89569278161 +381000 ekin = 19.9083965791013 | erot = 22.0262926736848 | epot = -234.32167171513 | etot = -192.386982462344 +382000 ekin = 20.8309151956209 | erot = 23.0680223560274 | epot = -235.663830319217 | etot = -191.764892767568 +383000 ekin = 21.2110564910967 | erot = 21.0693378226244 | epot = -236.854844845752 | etot = -194.574450532031 +384000 ekin = 22.0271729397392 | erot = 19.5738896898674 | epot = -237.761071028817 | etot = -196.16000839921 +385000 ekin = 21.9888232627756 | erot = 21.9438035828551 | epot = -238.480083243308 | etot = -194.547456397677 +386000 ekin = 22.1638739887246 | erot = 22.6209901962172 | epot = -238.997084576409 | etot = -194.212220391467 +387000 ekin = 22.4704802119025 | erot = 23.1635909564577 | epot = -239.498617670884 | etot = -193.864546502524 +388000 ekin = 22.8360688044956 | erot = 25.0873884717806 | epot = -239.669249619648 | etot = -191.745792343372 +389000 ekin = 23.0584509448569 | erot = 23.7837899729554 | epot = -239.601361166478 | etot = -192.759120248666 +390000 ekin = 23.6960202157352 | erot = 22.2855109641288 | epot = -239.380639976731 | etot = -193.399108796867 +391000 ekin = 23.7991151344636 | erot = 20.6201012177775 | epot = -239.03189252051 | etot = -194.612676168269 +392000 ekin = 23.9591701543348 | erot = 21.9552661146519 | epot = -238.459192052771 | etot = -192.544755783784 +393000 ekin = 23.9801600708864 | erot = 22.869736284692 | epot = -237.591953793527 | etot = -190.742057437948 +394000 ekin = 23.4806447315076 | erot = 23.7894518329385 | epot = -236.673823439361 | etot = -189.403726874915 +395000 ekin = 24.5044542002931 | erot = 22.3496968561238 | epot = -235.743236345989 | etot = -188.889085289572 +396000 ekin = 25.0523490436962 | erot = 21.8742064454878 | epot = -234.847289992152 | etot = -187.920734502968 +397000 ekin = 24.6499536596579 | erot = 21.7645397688862 | epot = -234.02267754065 | etot = -187.608184112106 +398000 ekin = 24.6654129500861 | erot = 22.1514966474267 | epot = -233.052972677734 | etot = -186.236063080221 +399000 ekin = 24.4527034646846 | erot = 22.1387556663723 | epot = -232.022437613541 | etot = -185.430978482484 +400000 ekin = 24.2410273375347 | erot = 20.3962614781508 | epot = -231.005809135405 | etot = -186.36852031972 +401000 ekin = 23.6761212056534 | erot = 22.7225603362526 | epot = -230.115763739954 | etot = -183.717082198048 +402000 ekin = 23.2783312945623 | erot = 21.072405109571 | epot = -229.330217542778 | etot = -184.979481138645 +403000 ekin = 23.3187858415702 | erot = 21.6853668727119 | epot = -228.46646899817 | etot = -183.462316283888 +404000 ekin = 22.6452628627526 | erot = 19.8334541701381 | epot = -227.74020593733 | etot = -185.261488904439 +405000 ekin = 22.8006471912822 | erot = 18.666718374297 | epot = -227.470604446323 | etot = -186.003238880744 +406000 ekin = 22.2794202436027 | erot = 18.3828666900747 | epot = -227.331354672565 | etot = -186.669067738888 +407000 ekin = 22.2172456768627 | erot = 18.4773392588829 | epot = -227.523003290546 | etot = -186.828418354801 +408000 ekin = 22.6521756504711 | erot = 19.4208076833358 | epot = -227.87233388974 | etot = -185.799350555933 +409000 ekin = 23.5573264374349 | erot = 20.5061505842945 | epot = -228.154858179183 | etot = -184.091381157454 +410000 ekin = 24.2750456328492 | erot = 22.8792635845596 | epot = -228.453698162395 | etot = -181.299388944986 +411000 ekin = 25.2420122816034 | erot = 23.7365200565699 | epot = -228.770700580075 | etot = -179.792168241901 +412000 ekin = 25.291356362185 | erot = 23.8310304102202 | epot = -229.010782171434 | etot = -179.888395399029 +413000 ekin = 25.2600396503997 | erot = 22.7169838925796 | epot = -229.062680900308 | etot = -181.085657357328 +414000 ekin = 25.4912045141821 | erot = 23.7306969786591 | epot = -228.998337849082 | etot = -179.77643635624 +415000 ekin = 26.1735887247197 | erot = 22.6674135061758 | epot = -228.693341533324 | etot = -179.852339302428 +416000 ekin = 26.5748108328611 | erot = 21.6439172230018 | epot = -228.361662386621 | etot = -180.142934330759 +417000 ekin = 26.7768070690628 | erot = 21.6230631516283 | epot = -228.087012878216 | etot = -179.687142657525 +418000 ekin = 26.5908575562701 | erot = 22.1239144254595 | epot = -227.62723288751 | etot = -178.912460905781 +419000 ekin = 26.1390688484464 | erot = 19.8809151124988 | epot = -226.977438068285 | etot = -180.95745410734 +420000 ekin = 25.5372021331576 | erot = 18.4693355705533 | epot = -226.169296116375 | etot = -182.162758412664 +421000 ekin = 24.7576070800854 | erot = 21.2379290063398 | epot = -225.177912035829 | etot = -179.182375949404 +422000 ekin = 23.5775097382875 | erot = 20.7150967321225 | epot = -224.071351753226 | etot = -179.778745282816 +423000 ekin = 23.3503211007386 | erot = 20.7766198719257 | epot = -222.934603836064 | etot = -178.807662863399 +424000 ekin = 22.9014106427363 | erot = 21.0323838208275 | epot = -221.865657024477 | etot = -177.931862560913 +425000 ekin = 22.167001043224 | erot = 19.8951057365931 | epot = -221.008759763888 | etot = -178.946652984071 +426000 ekin = 21.7191918731043 | erot = 20.0481315073592 | epot = -220.379164165788 | etot = -178.611840785324 +427000 ekin = 22.3863209159599 | erot = 20.1467365914768 | epot = -219.748771980514 | etot = -177.215714473077 +428000 ekin = 22.3113642728441 | erot = 18.9435836850322 | epot = -219.042454222864 | etot = -177.787506264988 +429000 ekin = 21.8292251452452 | erot = 16.620780664556 | epot = -218.481603976101 | etot = -180.0315981663 +430000 ekin = 21.5787512284699 | erot = 15.9396143193706 | epot = -217.957523577516 | etot = -180.439158029675 +431000 ekin = 21.5476976648958 | erot = 16.0853660094757 | epot = -217.637522182414 | etot = -180.004458508042 +432000 ekin = 20.8305046334209 | erot = 18.3962397210501 | epot = -217.510435589248 | etot = -178.283691234777 +433000 ekin = 21.3366166805747 | erot = 17.1761613375181 | epot = -217.730201210123 | etot = -179.21742319203 +434000 ekin = 21.4473991234971 | erot = 18.3914065237362 | epot = -218.31882890629 | etot = -178.480023259057 +435000 ekin = 21.8938565298032 | erot = 20.4321817028492 | epot = -219.08695235614 | etot = -176.760914123488 +436000 ekin = 22.7745161208294 | erot = 21.7909028890296 | epot = -220.039533912902 | etot = -175.474114903043 +437000 ekin = 23.0603914755853 | erot = 23.5766353307907 | epot = -221.014303297324 | etot = -174.377276490948 +438000 ekin = 24.5047158921013 | erot = 22.5082522761815 | epot = -221.830036253357 | etot = -174.817068085074 +439000 ekin = 24.6143280761287 | erot = 24.2611592034082 | epot = -222.681938930047 | etot = -173.80645165051 +440000 ekin = 24.3817582592681 | erot = 24.7408480502237 | epot = -223.513777238926 | etot = -174.391170929434 +441000 ekin = 24.7073799963697 | erot = 26.0715535157816 | epot = -224.270002709343 | etot = -173.491069197191 +442000 ekin = 24.5768549815013 | erot = 26.1754826601808 | epot = -224.850802162052 | etot = -174.09846452037 +443000 ekin = 25.2420932847023 | erot = 24.7427655137794 | epot = -225.167556551113 | etot = -175.182697752631 +444000 ekin = 25.9747330874369 | erot = 26.9622244259886 | epot = -225.24583879208 | etot = -172.308881278654 +445000 ekin = 26.1721310818258 | erot = 27.8161657482946 | epot = -225.021125061423 | etot = -171.032828231303 +446000 ekin = 26.2042305171885 | erot = 26.6449261740889 | epot = -224.735035228785 | etot = -171.885878537508 +447000 ekin = 25.9445128989677 | erot = 26.4816025199488 | epot = -224.245178179105 | etot = -171.819062760188 +448000 ekin = 25.5372900980307 | erot = 25.0281118333634 | epot = -223.618727357863 | etot = -173.053325426469 +449000 ekin = 25.7322219082413 | erot = 26.9973146922278 | epot = -223.018245220603 | etot = -170.288708620134 +450000 ekin = 25.8738458288472 | erot = 26.4843992391509 | epot = -222.408567465752 | etot = -170.050322397754 +451000 ekin = 25.6858259591492 | erot = 25.2647052575128 | epot = -221.452550893268 | etot = -170.502019676606 +452000 ekin = 25.7815007863341 | erot = 23.0466968711352 | epot = -220.49127053138 | etot = -171.66307287391 +453000 ekin = 25.7970445433776 | erot = 21.1141058412002 | epot = -219.594142395429 | etot = -172.682992010851 +454000 ekin = 25.688804966856 | erot = 22.6294586470315 | epot = -218.915377931307 | etot = -170.59711431742 +455000 ekin = 25.6037732271854 | erot = 22.9697679221883 | epot = -218.493679612878 | etot = -169.920138463504 +456000 ekin = 26.0514762135096 | erot = 23.8916333063363 | epot = -218.316686773003 | etot = -168.373577253157 +457000 ekin = 26.0167886371092 | erot = 22.9916268768507 | epot = -218.187169314675 | etot = -169.178753800715 +458000 ekin = 25.7882597661439 | erot = 20.8748032531609 | epot = -217.987058469246 | etot = -171.323995449942 +459000 ekin = 26.1697981408122 | erot = 21.3086466081266 | epot = -218.026696392449 | etot = -170.54825164351 +460000 ekin = 25.7192439412156 | erot = 24.4214622489547 | epot = -218.347831000891 | etot = -168.207124810721 +461000 ekin = 25.7495969095132 | erot = 26.1294994916656 | epot = -218.822266029574 | etot = -166.943169628395 +462000 ekin = 25.8591234001759 | erot = 26.9103950574254 | epot = -219.538074391763 | etot = -166.768555934162 +463000 ekin = 25.4934778644091 | erot = 28.9857339062074 | epot = -220.244381956634 | etot = -165.765170186017 +464000 ekin = 25.3807989297151 | erot = 28.2636863620641 | epot = -220.82311618793 | etot = -167.178630896151 +465000 ekin = 25.4889304853069 | erot = 26.8232193679972 | epot = -221.238335961676 | etot = -168.926186108372 +466000 ekin = 25.6703409883731 | erot = 25.2637813032743 | epot = -221.475634605288 | etot = -170.54151231364 +467000 ekin = 25.3302831697602 | erot = 24.6072222319647 | epot = -221.607373938226 | etot = -171.669868536501 +468000 ekin = 26.2089173332122 | erot = 22.9661948896766 | epot = -221.830072302435 | etot = -172.654960079546 +469000 ekin = 27.6643804489026 | erot = 22.7018029478283 | epot = -222.234721440326 | etot = -171.868538043595 +470000 ekin = 27.7860331432337 | erot = 23.37749342455 | epot = -222.896428711169 | etot = -171.732902143385 +471000 ekin = 28.3340963939428 | erot = 25.3278577360011 | epot = -223.570564232673 | etot = -169.908610102729 +472000 ekin = 28.5060434759036 | erot = 25.626902389105 | epot = -224.148650689462 | etot = -170.015704824453 +473000 ekin = 28.8298134833811 | erot = 26.1588503986598 | epot = -224.562065916091 | etot = -169.573402034051 +474000 ekin = 28.5479350336082 | erot = 25.8885076622197 | epot = -224.671302893341 | etot = -170.234860197513 +475000 ekin = 28.7950172155165 | erot = 25.1475376581866 | epot = -224.461514143169 | etot = -170.518959269466 +476000 ekin = 28.4606864434488 | erot = 25.2517480986696 | epot = -223.893621964986 | etot = -170.181187422868 +477000 ekin = 28.0142928872112 | erot = 23.5481845275566 | epot = -223.15087114256 | etot = -171.588393727793 +478000 ekin = 27.7552032877925 | erot = 21.0056990914093 | epot = -222.398351737606 | etot = -173.637449358404 +479000 ekin = 26.7537623197156 | erot = 22.040286739641 | epot = -221.556035536971 | etot = -172.761986477614 +480000 ekin = 26.3364213218961 | erot = 21.616270547523 | epot = -220.488389208344 | etot = -172.535697338924 +481000 ekin = 25.5733541062401 | erot = 20.6410322219284 | epot = -219.255993114652 | etot = -173.041606786483 +482000 ekin = 25.3038828266597 | erot = 21.7331282226314 | epot = -218.060917075251 | etot = -171.02390602596 +483000 ekin = 25.4847680481985 | erot = 21.8125494513952 | epot = -217.017386150345 | etot = -169.720068650751 +484000 ekin = 25.4921600059346 | erot = 22.7125552631874 | epot = -216.165477936407 | etot = -167.960762667285 +485000 ekin = 25.1014549873177 | erot = 22.9083083653785 | epot = -215.459368644848 | etot = -167.449605292152 +486000 ekin = 23.7381916279128 | erot = 22.0359551706864 | epot = -214.867401759866 | etot = -169.093254961267 +487000 ekin = 23.1022967247011 | erot = 20.9897368619166 | epot = -214.49309827136 | etot = -170.401064684743 +488000 ekin = 22.3280062343421 | erot = 22.6581977288416 | epot = -214.411928640685 | etot = -169.425724677501 +489000 ekin = 21.5200390992131 | erot = 24.4256444850011 | epot = -214.553046668213 | etot = -168.607363083998 +490000 ekin = 22.1745834778823 | erot = 23.202684442612 | epot = -214.682014948056 | etot = -169.304747027562 +491000 ekin = 22.2155647410761 | erot = 23.9559835315798 | epot = -214.794268468461 | etot = -168.622720195805 +492000 ekin = 21.9074062571785 | erot = 23.0107085417582 | epot = -214.876391213439 | etot = -169.958276414503 +493000 ekin = 21.7673907407181 | erot = 22.3862681939078 | epot = -215.110849414315 | etot = -170.957190479689 +494000 ekin = 20.7745584966346 | erot = 22.7452296264065 | epot = -215.46860879911 | etot = -171.948820676069 +495000 ekin = 19.7536125274935 | erot = 24.534405221311 | epot = -215.973479846197 | etot = -171.685462097392 +496000 ekin = 19.5440096583046 | erot = 23.1762967935367 | epot = -216.627509848901 | etot = -173.90720339706 +497000 ekin = 19.2601107947869 | erot = 27.0129650022824 | epot = -217.496309014045 | etot = -171.223233216976 +498000 ekin = 20.008240149509 | erot = 28.3938360735788 | epot = -218.510580772204 | etot = -170.108504549116 +499000 ekin = 20.2250869378451 | erot = 29.7495194421564 | epot = -219.413536230996 | etot = -169.438929850994 +500000 ekin = 20.5377041017314 | erot = 25.5981483203109 | epot = -220.10250670273 | etot = -173.966654280688 +501000 ekin = 20.7437007868733 | erot = 25.5722254074985 | epot = -220.706620920466 | etot = -174.390694726094 +502000 ekin = 21.3974117388996 | erot = 27.1477040916275 | epot = -221.203987796437 | etot = -172.65887196591 +503000 ekin = 21.9720670171586 | erot = 27.4594748055059 | epot = -221.564705185604 | etot = -172.13316336294 +504000 ekin = 22.0036398241597 | erot = 27.8844566679454 | epot = -221.822730635735 | etot = -171.934634143629 +505000 ekin = 23.1885968423919 | erot = 27.0080739021865 | epot = -222.35778688837 | etot = -172.161116143791 +506000 ekin = 22.722531651873 | erot = 26.6500914123035 | epot = -222.671998920708 | etot = -173.299375856532 +507000 ekin = 22.2628604257524 | erot = 25.1165297319669 | epot = -223.132828338462 | etot = -175.753438180742 +508000 ekin = 22.7028911519561 | erot = 23.4656498814886 | epot = -223.54407467575 | etot = -177.375533642305 +509000 ekin = 22.6654713026151 | erot = 22.3116431994452 | epot = -223.812280936561 | etot = -178.8351664345 +510000 ekin = 23.2444036217202 | erot = 23.7118265646526 | epot = -224.123509542875 | etot = -177.167279356502 +511000 ekin = 22.7352979426128 | erot = 23.8711299722302 | epot = -224.367646933689 | etot = -177.761219018846 +512000 ekin = 22.460433299215 | erot = 25.9025431935021 | epot = -224.625156824351 | etot = -176.262180331634 +513000 ekin = 22.0947651201679 | erot = 24.9904521975554 | epot = -224.816807649759 | etot = -177.731590332036 +514000 ekin = 21.783961391663 | erot = 27.6768125066713 | epot = -224.803176634329 | etot = -175.342402735995 +515000 ekin = 20.8838805084714 | erot = 26.7006493321653 | epot = -224.615071561818 | etot = -177.030541721182 +516000 ekin = 21.4036026624667 | erot = 29.9826472115484 | epot = -224.43203188109 | etot = -173.045782007075 +517000 ekin = 21.0725470625647 | erot = 29.5449947930599 | epot = -224.413593337603 | etot = -173.796051481978 +518000 ekin = 21.1692298808073 | erot = 27.273466345669 | epot = -224.467250578245 | etot = -176.024554351769 +519000 ekin = 21.5445051781035 | erot = 27.4144674038741 | epot = -224.856924566818 | etot = -175.89795198484 +520000 ekin = 21.8088279707338 | erot = 26.9958167714558 | epot = -225.458073506627 | etot = -176.653428764437 +521000 ekin = 21.3359848054427 | erot = 27.3496112855869 | epot = -226.263472854907 | etot = -177.577876763878 +522000 ekin = 21.383381595961 | erot = 28.5594995391198 | epot = -227.177929279517 | etot = -177.235048144436 +523000 ekin = 22.3312177264689 | erot = 28.7548602321851 | epot = -228.039253797182 | etot = -176.953175838528 +524000 ekin = 22.876818128058 | erot = 30.8759050315318 | epot = -228.592215099028 | etot = -174.839491939438 +525000 ekin = 23.6968405729144 | erot = 30.6366736796914 | epot = -229.121694343188 | etot = -174.788180090583 +526000 ekin = 24.0470079695023 | erot = 27.5141010669624 | epot = -229.424175891327 | etot = -177.863066854862 +527000 ekin = 24.7652559941686 | erot = 24.0459690561378 | epot = -229.423371401068 | etot = -180.612146350762 +528000 ekin = 25.8850187683723 | erot = 21.6623200862783 | epot = -229.307228706866 | etot = -181.759889852215 +529000 ekin = 27.0463610704001 | erot = 22.1786800201847 | epot = -229.038404872887 | etot = -179.813363782302 +530000 ekin = 27.7753267980006 | erot = 21.352696690415 | epot = -228.849367136447 | etot = -179.721343648031 +531000 ekin = 27.8126912344675 | erot = 20.3285370027924 | epot = -228.550501942543 | etot = -180.409273705283 +532000 ekin = 28.6172804460881 | erot = 18.3427969924976 | epot = -228.423163122221 | etot = -181.463085683636 +533000 ekin = 28.2068049753172 | erot = 18.2536479974195 | epot = -228.612314526597 | etot = -182.151861553861 +534000 ekin = 28.4495519996443 | erot = 18.0012277086546 | epot = -228.943853455769 | etot = -182.49307374747 +535000 ekin = 28.9497940969891 | erot = 16.8492155357581 | epot = -229.741275998853 | etot = -183.942266366106 +536000 ekin = 28.5652244837817 | erot = 17.3435379345182 | epot = -230.83687671424 | etot = -184.92811429594 +537000 ekin = 29.022362828562 | erot = 17.9527916225231 | epot = -231.95803351984 | etot = -184.982879068755 +538000 ekin = 29.8174105606222 | erot = 16.0379790395698 | epot = -232.791699361863 | etot = -186.936309761671 +539000 ekin = 29.6952792444876 | erot = 17.4273307073527 | epot = -233.496059263026 | etot = -186.373449311186 +540000 ekin = 29.750585937819 | erot = 20.0144365059585 | epot = -234.056270399686 | etot = -184.291247955909 +541000 ekin = 29.368313343467 | erot = 19.579576821786 | epot = -234.349077090936 | etot = -185.401186925683 +542000 ekin = 28.4447550384428 | erot = 19.7945093762075 | epot = -234.236435613877 | etot = -185.997171199227 +543000 ekin = 27.7587268728516 | erot = 21.2328503430547 | epot = -233.528121996461 | etot = -184.536544780555 +544000 ekin = 28.3225695671127 | erot = 17.802768152032 | epot = -232.50551567328 | etot = -186.380177954136 +545000 ekin = 28.0998287685114 | erot = 19.6585770476894 | epot = -231.387898079567 | etot = -183.629492263366 +546000 ekin = 27.3903651306005 | erot = 21.807934581675 | epot = -230.479365576106 | etot = -181.281065863831 +547000 ekin = 26.7970978237519 | erot = 20.9996558932496 | epot = -229.684797062509 | etot = -181.888043345508 +548000 ekin = 26.7983027373764 | erot = 20.8421351684446 | epot = -228.90155588475 | etot = -181.261117978929 +549000 ekin = 26.188169756037 | erot = 21.0585848868904 | epot = -228.206493092338 | etot = -180.95973844941 +550000 ekin = 26.0140312453881 | erot = 22.5801677208772 | epot = -227.777402823687 | etot = -179.183203857422 +551000 ekin = 25.7757664599119 | erot = 23.9110391567262 | epot = -227.517272594077 | etot = -177.830466977439 +552000 ekin = 25.8315344617212 | erot = 23.7338223198244 | epot = -227.474934810832 | etot = -177.909578029286 +553000 ekin = 25.6747033622136 | erot = 22.7253607563637 | epot = -227.635537487589 | etot = -179.235473369012 +554000 ekin = 25.6047324774861 | erot = 22.6670330249201 | epot = -227.987099764937 | etot = -179.715334262531 +555000 ekin = 26.5879549294076 | erot = 24.0685342421982 | epot = -228.529950924382 | etot = -177.873461752776 +556000 ekin = 27.6268706515679 | erot = 22.1109312637994 | epot = -229.425954027825 | etot = -179.688152112458 +557000 ekin = 28.069112907845 | erot = 26.8965683539211 | epot = -230.584971459936 | etot = -175.61929019817 +558000 ekin = 28.0678083112931 | erot = 25.6618030440032 | epot = -231.991530613965 | etot = -178.261919258669 +559000 ekin = 28.9742033607634 | erot = 26.5724591704157 | epot = -233.463994495035 | etot = -177.917331963856 +560000 ekin = 28.9011051536108 | erot = 25.5889025184335 | epot = -234.725653093072 | etot = -180.235645421027 +561000 ekin = 29.4002126238622 | erot = 26.2954345341183 | epot = -235.835285786746 | etot = -180.139638628766 +562000 ekin = 29.975757760105 | erot = 24.4408981516764 | epot = -236.463195408104 | etot = -182.046539496323 +563000 ekin = 29.7752306165208 | erot = 27.2106096805276 | epot = -236.685322677156 | etot = -179.699482380108 +564000 ekin = 29.8813809383381 | erot = 26.6216283857818 | epot = -236.661076407545 | etot = -180.158067083425 +565000 ekin = 29.6774879892468 | erot = 27.2290939876273 | epot = -236.311809225071 | etot = -179.405227248197 +566000 ekin = 28.6346936939147 | erot = 26.8023560052638 | epot = -235.668742898058 | etot = -180.23169319888 +567000 ekin = 27.3954299875009 | erot = 26.5201802334772 | epot = -234.779541480291 | etot = -180.863931259313 +568000 ekin = 27.4071194817491 | erot = 25.1324696708474 | epot = -233.501854955991 | etot = -180.962265803394 +569000 ekin = 26.6231867984125 | erot = 24.6541363875885 | epot = -232.187184366121 | etot = -180.90986118012 +570000 ekin = 27.6093553036065 | erot = 23.6900717393427 | epot = -230.809430752191 | etot = -179.510003709242 +571000 ekin = 26.9083310567801 | erot = 22.528408139646 | epot = -229.566553491015 | etot = -180.129814294588 +572000 ekin = 26.4716627800808 | erot = 22.2845965716381 | epot = -228.619137213519 | etot = -179.8628778618 +573000 ekin = 26.6971389887138 | erot = 21.8798558769198 | epot = -228.034982255581 | etot = -179.457987389947 +574000 ekin = 27.2478685862593 | erot = 21.7451315224891 | epot = -227.459773842304 | etot = -178.466773733556 +575000 ekin = 28.7134212605173 | erot = 21.3522952166471 | epot = -226.994685152085 | etot = -176.928968674921 +576000 ekin = 28.5222344692551 | erot = 18.8986377279701 | epot = -226.85884558054 | etot = -179.437973383315 +577000 ekin = 29.1715076179565 | erot = 20.1101522026671 | epot = -226.880557883166 | etot = -177.598898062543 +578000 ekin = 29.1958211105308 | erot = 20.240027120463 | epot = -226.916258035043 | etot = -177.480409804049 +579000 ekin = 28.7985703505952 | erot = 18.3977325249373 | epot = -226.88304615327 | etot = -179.686743277737 +580000 ekin = 28.4440078780217 | erot = 18.4595801944313 | epot = -226.943317478502 | etot = -180.039729406048 +581000 ekin = 29.6191385878667 | erot = 18.2815372928574 | epot = -227.074832318056 | etot = -179.174156437332 +582000 ekin = 28.8755366565893 | erot = 17.8411251075596 | epot = -227.166122160148 | etot = -180.449460395999 +583000 ekin = 28.6195101128279 | erot = 17.8287187393535 | epot = -227.132715220626 | etot = -180.684486368445 +584000 ekin = 28.2523600687915 | erot = 17.6307832024022 | epot = -227.251691559433 | etot = -181.368548288239 +585000 ekin = 27.5957630773252 | erot = 17.8252193046033 | epot = -227.442847627708 | etot = -182.021865245779 +586000 ekin = 27.7899511430164 | erot = 18.5604184072932 | epot = -227.520178862255 | etot = -181.169809311945 +587000 ekin = 27.3277470399822 | erot = 19.4404091802981 | epot = -227.404442611801 | etot = -180.636286391521 +588000 ekin = 27.3638216941813 | erot = 20.0988247739979 | epot = -227.0932868642 | etot = -179.630640396021 +589000 ekin = 26.9522108357383 | erot = 19.0940445155609 | epot = -226.797323932239 | etot = -180.751068580939 +590000 ekin = 27.0814604422477 | erot = 18.9210809272503 | epot = -226.462739616754 | etot = -180.460198247256 +591000 ekin = 26.6304741560081 | erot = 19.7073249259863 | epot = -226.366593304564 | etot = -180.02879422257 +592000 ekin = 26.6793460171722 | erot = 22.0507306271919 | epot = -226.36463028426 | etot = -177.634553639896 +593000 ekin = 26.4435671908487 | erot = 22.0663123802426 | epot = -226.444524918504 | etot = -177.934645347413 +594000 ekin = 26.051479512619 | erot = 21.4158049135016 | epot = -226.573432513486 | etot = -179.106148087365 +595000 ekin = 25.6800098048177 | erot = 21.489745642643 | epot = -226.861484159439 | etot = -179.691728711979 +596000 ekin = 25.4982303265013 | erot = 22.0961692232522 | epot = -227.19375202979 | etot = -179.599352480036 +597000 ekin = 24.4179219809124 | erot = 21.221622910841 | epot = -227.371569607757 | etot = -181.732024716003 +598000 ekin = 24.2598938247207 | erot = 23.7729295468385 | epot = -227.36641699774 | etot = -179.333593626181 +599000 ekin = 24.2026897211424 | erot = 23.7935607586132 | epot = -227.120360675563 | etot = -179.124110195808 +600000 ekin = 24.6901303608034 | erot = 22.0458619441968 | epot = -226.63280531999 | etot = -179.89681301499 +601000 ekin = 24.7093667383309 | erot = 23.9592983403602 | epot = -225.919718139048 | etot = -177.251053060357 +602000 ekin = 24.9977163593162 | erot = 21.6808979179701 | epot = -225.225550361662 | etot = -178.546936084376 +603000 ekin = 24.909080272873 | erot = 19.8567647026369 | epot = -224.510932501025 | etot = -179.745087525515 +604000 ekin = 25.7672016321128 | erot = 20.1058382913628 | epot = -223.859317715152 | etot = -177.986277791676 +605000 ekin = 26.2854405598537 | erot = 18.6086042172451 | epot = -223.341754324839 | etot = -178.44770954774 +606000 ekin = 26.8878269017605 | erot = 16.8626720456841 | epot = -223.037062471522 | etot = -179.286563524077 +607000 ekin = 27.708630558942 | erot = 16.2639676386698 | epot = -222.903954806076 | etot = -178.931356608464 +608000 ekin = 27.5722592645523 | erot = 16.050800679878 | epot = -222.655822923886 | etot = -179.032762979456 +609000 ekin = 27.3059305453791 | erot = 16.2526674395162 | epot = -222.499289767144 | etot = -178.940691782249 +610000 ekin = 26.0529834115964 | erot = 17.5407293679719 | epot = -222.559467243073 | etot = -178.965754463504 +611000 ekin = 25.6444622853818 | erot = 17.5578356444653 | epot = -222.540154641407 | etot = -179.33785671156 +612000 ekin = 26.1044768868262 | erot = 16.7678551448027 | epot = -222.589366667697 | etot = -179.717034636068 +613000 ekin = 26.778105103681 | erot = 17.5411817669898 | epot = -222.737319173291 | etot = -178.418032302621 +614000 ekin = 27.6064782364792 | erot = 16.8092616077952 | epot = -222.738962051088 | etot = -178.323222206813 +615000 ekin = 27.202348500151 | erot = 18.1300982120248 | epot = -222.580596496295 | etot = -177.248149784119 +616000 ekin = 26.7294242583747 | erot = 17.8023339715893 | epot = -222.270889821123 | etot = -177.739131591159 +617000 ekin = 25.9673127266019 | erot = 19.4938436622423 | epot = -221.855677631762 | etot = -176.394521242918 +618000 ekin = 24.6649274148857 | erot = 19.7556140429642 | epot = -221.395419093589 | etot = -176.974877635739 +619000 ekin = 23.8246156062723 | erot = 22.6932905362597 | epot = -220.85765285395 | etot = -174.339746711418 +620000 ekin = 22.3922506676526 | erot = 23.1856908985781 | epot = -220.581162841993 | etot = -175.003221275762 +621000 ekin = 21.4430140463455 | erot = 20.0877017400879 | epot = -220.316250852764 | etot = -178.785535066331 +622000 ekin = 21.0282015425459 | erot = 21.2952952107454 | epot = -220.469702077462 | etot = -178.146205324171 +623000 ekin = 20.5485493901374 | erot = 21.9686222594177 | epot = -220.884709147042 | etot = -178.367537497487 +624000 ekin = 20.4116762130833 | erot = 24.4448345310671 | epot = -221.506951111473 | etot = -176.650440367323 +625000 ekin = 20.7086024723278 | erot = 24.9980231142946 | epot = -222.442357834988 | etot = -176.735732248366 +626000 ekin = 21.41397100679 | erot = 25.3578069120284 | epot = -223.283385353664 | etot = -176.511607434846 +627000 ekin = 21.8080912412149 | erot = 22.9275444026493 | epot = -223.892792640231 | etot = -179.157156996367 +628000 ekin = 22.0606300305555 | erot = 21.9874550553957 | epot = -224.361440644786 | etot = -180.313355558834 +629000 ekin = 22.2686585302 | erot = 23.3956059048975 | epot = -224.755334667347 | etot = -179.091070232249 +630000 ekin = 22.7261581540143 | erot = 23.599198071745 | epot = -224.949694798805 | etot = -178.624338573046 +631000 ekin = 22.7545989614576 | erot = 18.6693303881336 | epot = -225.170398987567 | etot = -183.746469637976 +632000 ekin = 22.8582899163666 | erot = 18.8600074747406 | epot = -225.453249516017 | etot = -183.734952124909 +633000 ekin = 22.5940364544595 | erot = 19.5865726816331 | epot = -225.675890763231 | etot = -183.495281627138 +634000 ekin = 21.7360344990529 | erot = 21.1386827787326 | epot = -225.807787978514 | etot = -182.933070700728 +635000 ekin = 22.3638048171573 | erot = 20.8651345753279 | epot = -226.017654598281 | etot = -182.788715205795 +636000 ekin = 23.2564468915411 | erot = 20.9568292454768 | epot = -226.474810466865 | etot = -182.261534329847 +637000 ekin = 23.7446282139124 | erot = 20.9649035011187 | epot = -227.255190257715 | etot = -182.545658542684 +638000 ekin = 24.9768211335302 | erot = 20.7684051797868 | epot = -228.339137670731 | etot = -182.593911357414 +639000 ekin = 25.6081152991627 | erot = 20.5394040856467 | epot = -229.535959313578 | etot = -183.388439928768 +640000 ekin = 25.882879312268 | erot = 21.5458521538092 | epot = -230.501601623652 | etot = -183.072870157574 +641000 ekin = 26.7192719153612 | erot = 21.5077808734751 | epot = -231.311086176637 | etot = -183.084033387801 +642000 ekin = 26.7533018509874 | erot = 22.3868483570804 | epot = -231.697126060187 | etot = -182.556975852119 +643000 ekin = 27.227638812425 | erot = 22.7444906941992 | epot = -231.70041423596 | etot = -181.728284729336 +644000 ekin = 28.2340179730461 | erot = 21.2142453447777 | epot = -231.34574674841 | etot = -181.897483430587 +645000 ekin = 27.9813501134116 | erot = 19.5632665182491 | epot = -230.723712640252 | etot = -183.179096008591 +646000 ekin = 27.3510433641092 | erot = 20.3180919491713 | epot = -229.805725426514 | etot = -182.136590113233 +647000 ekin = 27.4763651215188 | erot = 20.1973565201653 | epot = -228.883194713424 | etot = -181.20947307174 +648000 ekin = 26.9203103910451 | erot = 19.3299558126679 | epot = -228.183094649897 | etot = -181.932828446184 +649000 ekin = 27.1584207863441 | erot = 19.7773817590138 | epot = -227.851865720852 | etot = -180.916063175494 +650000 ekin = 27.8558677817717 | erot = 21.5235280981856 | epot = -227.854497907235 | etot = -178.475102027277 +651000 ekin = 27.4752369028502 | erot = 22.4969948370604 | epot = -228.056030460106 | etot = -178.083798720195 +652000 ekin = 27.8926782089265 | erot = 20.2366908977832 | epot = -228.25658268699 | etot = -180.12721358028 +653000 ekin = 27.833217461393 | erot = 22.8857793598376 | epot = -228.476748982019 | etot = -177.757752160788 +654000 ekin = 28.0840949255035 | erot = 20.7706125191501 | epot = -228.683833272169 | etot = -179.829125827515 +655000 ekin = 27.403762673065 | erot = 22.3510763116526 | epot = -229.021084688067 | etot = -179.266245703349 +656000 ekin = 28.3726446615757 | erot = 22.7742600500831 | epot = -229.347089574997 | etot = -178.200184863339 +657000 ekin = 27.7030235167448 | erot = 21.8629223338815 | epot = -229.434356479491 | etot = -179.868410628864 +658000 ekin = 27.1759488980294 | erot = 23.4533512480567 | epot = -229.408283419532 | etot = -178.778983273446 +659000 ekin = 27.1576709282284 | erot = 21.6330760247461 | epot = -229.142943895062 | etot = -180.352196942087 +660000 ekin = 26.3221730814178 | erot = 21.7821345770448 | epot = -228.723364173055 | etot = -180.619056514592 +661000 ekin = 25.779491442224 | erot = 22.2970031395793 | epot = -228.256343213546 | etot = -180.179848631742 +662000 ekin = 25.2646841713566 | erot = 21.3867459046999 | epot = -227.695753928069 | etot = -181.044323852012 +663000 ekin = 25.788599860439 | erot = 22.1358077324136 | epot = -227.095496572601 | etot = -179.171088979748 +664000 ekin = 25.6902100255482 | erot = 21.1754933170497 | epot = -226.605702908437 | etot = -179.739999565839 +665000 ekin = 25.8071177593121 | erot = 20.2980512970803 | epot = -226.316135130784 | etot = -180.210966074392 +666000 ekin = 25.654039027879 | erot = 19.3527959955109 | epot = -226.278718912648 | etot = -181.271883889258 +667000 ekin = 25.259919176648 | erot = 21.3448305524703 | epot = -226.010298820921 | etot = -179.405549091803 +668000 ekin = 24.899938000725 | erot = 20.4509835382855 | epot = -225.592827118275 | etot = -180.241905579265 +669000 ekin = 24.445106638769 | erot = 20.2026559802712 | epot = -225.189465074759 | etot = -180.541702455719 +670000 ekin = 23.6375178330896 | erot = 21.4368740508129 | epot = -224.732122186456 | etot = -179.657730302553 +671000 ekin = 23.6282860496992 | erot = 21.7094329321311 | epot = -224.008580994932 | etot = -178.670862013101 +672000 ekin = 24.0984504997224 | erot = 21.9403750101964 | epot = -223.13895872841 | etot = -177.100133218492 +673000 ekin = 23.7973496489823 | erot = 20.9987265259934 | epot = -222.393285441872 | etot = -177.597209266896 +674000 ekin = 23.7065530280889 | erot = 22.376642799205 | epot = -221.700044416557 | etot = -175.616848589263 +675000 ekin = 23.001776123468 | erot = 23.6694964963629 | epot = -221.420479977735 | etot = -174.749207357904 +676000 ekin = 22.5164066205241 | erot = 22.6402910589994 | epot = -221.322788427074 | etot = -176.16609074755 +677000 ekin = 22.5497630953929 | erot = 23.1877936778892 | epot = -221.402074795503 | etot = -175.664518022221 +678000 ekin = 21.5585311333769 | erot = 22.8702436982297 | epot = -221.697973670764 | etot = -177.269198839157 +679000 ekin = 21.4618959055948 | erot = 23.3865040507615 | epot = -222.015748334195 | etot = -177.167348377838 +680000 ekin = 21.4622800320567 | erot = 21.4127199547269 | epot = -222.429797710664 | etot = -179.55479772388 +681000 ekin = 21.1737975880679 | erot = 21.5846131769088 | epot = -222.953468011023 | etot = -180.195057246046 +682000 ekin = 21.7254656898551 | erot = 21.6540443362751 | epot = -223.45869005669 | etot = -180.07918003056 +683000 ekin = 21.4183563237426 | erot = 23.8796952031651 | epot = -224.031962106781 | etot = -178.733910579873 +684000 ekin = 22.2181785671375 | erot = 26.4163907692242 | epot = -224.556597387323 | etot = -175.922028050961 +685000 ekin = 22.4057534349632 | erot = 26.3514235333686 | epot = -224.764117789834 | etot = -176.006940821502 +686000 ekin = 21.9879963383394 | erot = 25.5983588287999 | epot = -224.837162072601 | etot = -177.250806905461 +687000 ekin = 21.7554417881072 | erot = 27.0115877106503 | epot = -224.825418203926 | etot = -176.058388705169 +688000 ekin = 21.8197561062317 | erot = 25.0081437700991 | epot = -224.863055701397 | etot = -178.035155825067 +689000 ekin = 21.5892200304501 | erot = 29.2491439251534 | epot = -224.907328455093 | etot = -174.068964499489 +690000 ekin = 21.8426769308178 | erot = 27.2293005592937 | epot = -224.943981990783 | etot = -175.872004500672 +691000 ekin = 22.1363752207295 | erot = 25.7931707752218 | epot = -224.746736914525 | etot = -176.817190918574 +692000 ekin = 22.5352297800636 | erot = 25.3446974399755 | epot = -224.434434618052 | etot = -176.554507398013 +693000 ekin = 22.8091228929751 | erot = 26.4872450844796 | epot = -224.047374463991 | etot = -174.751006486536 +694000 ekin = 22.4873583888692 | erot = 25.6513676536721 | epot = -223.737465620132 | etot = -175.598739577591 +695000 ekin = 23.1242633624005 | erot = 21.5570288691547 | epot = -223.550411341546 | etot = -178.869119109991 +696000 ekin = 24.0628961042017 | erot = 18.7702329767746 | epot = -223.663714460872 | etot = -180.830585379896 +697000 ekin = 24.4595165378671 | erot = 16.374437330644 | epot = -224.303732218758 | etot = -183.469778350247 +698000 ekin = 25.8305878390951 | erot = 15.1686612882172 | epot = -225.420465790738 | etot = -184.421216663426 +699000 ekin = 26.583760876588 | erot = 16.914220924162 | epot = -227.004086871952 | etot = -183.506105071201 +700000 ekin = 27.5797608451701 | erot = 19.1004834812402 | epot = -228.733304055557 | etot = -182.053059729146 +701000 ekin = 28.092598661006 | erot = 19.107193423995 | epot = -230.4398691701 | etot = -183.240077085099 +702000 ekin = 28.038659655595 | erot = 20.8470907300003 | epot = -231.921720460127 | etot = -183.035970074532 +703000 ekin = 28.1176122670283 | erot = 20.4831386988919 | epot = -233.089326607717 | etot = -184.488575641797 +704000 ekin = 28.6795532382639 | erot = 21.9842156401384 | epot = -233.886659285723 | etot = -183.222890407321 +705000 ekin = 28.4117756447571 | erot = 25.4648529190999 | epot = -234.312539385659 | etot = -180.435910821802 +706000 ekin = 27.4926471672545 | erot = 26.570396574273 | epot = -234.463545747886 | etot = -180.400502006358 +707000 ekin = 26.4290449605895 | erot = 29.8098318595607 | epot = -234.288422874891 | etot = -178.049546054741 +708000 ekin = 26.785682949808 | erot = 26.5168034780305 | epot = -233.599155373867 | etot = -180.296668946029 +709000 ekin = 26.1152543232575 | erot = 25.8699376167037 | epot = -232.62906889387 | etot = -180.643876953909 +710000 ekin = 25.640992098621 | erot = 24.9444607038658 | epot = -231.31659516414 | etot = -180.731142361653 +711000 ekin = 24.8084490562813 | erot = 22.41486490139 | epot = -230.188845489325 | etot = -182.965531531653 +712000 ekin = 24.0206122957558 | erot = 23.3639832553073 | epot = -229.544707677943 | etot = -182.16011212688 +713000 ekin = 23.3232426911543 | erot = 23.9964282538794 | epot = -229.263722517708 | etot = -181.944051572675 +714000 ekin = 23.3805726450359 | erot = 23.0699795298048 | epot = -229.169110187163 | etot = -182.718558012323 +715000 ekin = 22.6342143618995 | erot = 23.6996306944786 | epot = -229.323793869064 | etot = -182.989948812685 +716000 ekin = 22.7503175950267 | erot = 24.6103793866802 | epot = -229.738719755983 | etot = -182.378022774277 +717000 ekin = 22.7487828419965 | erot = 23.3120643428286 | epot = -230.199311355603 | etot = -184.138464170778 +718000 ekin = 23.7440282855966 | erot = 21.6662565298252 | epot = -230.594844861738 | etot = -185.184560046316 +719000 ekin = 23.0053134398269 | erot = 21.1345728705727 | epot = -230.919025277455 | etot = -186.779138967055 +720000 ekin = 22.7927824705925 | erot = 18.6486137418451 | epot = -231.312571080127 | etot = -189.871174867689 +721000 ekin = 22.9406443866908 | erot = 19.8512244181128 | epot = -231.525388298161 | etot = -188.733519493358 +722000 ekin = 22.6168297832631 | erot = 19.1089757310031 | epot = -231.486078548655 | etot = -189.760273034388 +723000 ekin = 23.2145903286558 | erot = 18.4327411531208 | epot = -231.073654493071 | etot = -189.426323011295 +724000 ekin = 23.1941486606142 | erot = 20.1152704224142 | epot = -230.393344877734 | etot = -187.083925794705 +725000 ekin = 23.2117542270878 | erot = 20.0416524857156 | epot = -229.681975652754 | etot = -186.428568939951 +726000 ekin = 22.4943249505552 | erot = 17.6255689470432 | epot = -229.018602806407 | etot = -188.898708908808 +727000 ekin = 23.0134120388946 | erot = 16.0733087173804 | epot = -228.449610641761 | etot = -189.362889885486 +728000 ekin = 23.6002606897018 | erot = 17.3538640496192 | epot = -227.894896906635 | etot = -186.940772167314 +729000 ekin = 23.2666739347333 | erot = 15.9737775925554 | epot = -227.639499131122 | etot = -188.399047603833 +730000 ekin = 23.6369012496368 | erot = 15.0574600338378 | epot = -227.615876852929 | etot = -188.921515569454 +731000 ekin = 24.2843158588705 | erot = 14.7532999805969 | epot = -227.863610813074 | etot = -188.825994973606 +732000 ekin = 24.5920563697733 | erot = 15.441921529354 | epot = -228.208536089551 | etot = -188.174558190424 +733000 ekin = 24.9542143587772 | erot = 16.2528554884185 | epot = -228.886245906842 | etot = -187.679176059646 +734000 ekin = 25.1975745295967 | erot = 17.5309997011736 | epot = -229.874798122519 | etot = -187.146223891749 +735000 ekin = 26.3384002839214 | erot = 20.2147377764707 | epot = -231.034141807835 | etot = -184.481003747443 +736000 ekin = 26.9977201223223 | erot = 21.4312348250696 | epot = -232.517347753316 | etot = -184.088392805924 +737000 ekin = 27.106843703555 | erot = 21.9213211360194 | epot = -233.962863053087 | etot = -184.934698213512 +738000 ekin = 27.0817280355982 | erot = 23.1086627439609 | epot = -235.308416470173 | etot = -185.118025690614 +739000 ekin = 27.7017346367214 | erot = 23.0670600140734 | epot = -236.434348689915 | etot = -185.66555403912 +740000 ekin = 27.414483533319 | erot = 22.8495946003411 | epot = -237.159045352128 | etot = -186.894967218468 +741000 ekin = 27.1254940524986 | erot = 25.2136677791409 | epot = -237.27567454816 | etot = -184.936512716521 +742000 ekin = 26.1007467617893 | erot = 24.3083714669445 | epot = -237.110037846066 | etot = -186.700919617333 +743000 ekin = 25.9661191503059 | erot = 24.9966890539635 | epot = -236.568563108752 | etot = -185.605754904482 +744000 ekin = 25.9610162148347 | erot = 24.0267364726876 | epot = -235.718093082982 | etot = -185.73034039546 +745000 ekin = 25.1903410925453 | erot = 20.0322158938195 | epot = -234.647323333736 | etot = -189.424766347371 +746000 ekin = 24.5549018272587 | erot = 19.5333934287955 | epot = -233.457073304408 | etot = -189.368778048353 +747000 ekin = 24.6969973760579 | erot = 19.684765269497 | epot = -232.388047096093 | etot = -188.006284450538 +748000 ekin = 23.8661147826955 | erot = 18.7566250549712 | epot = -231.325158225068 | etot = -188.702418387402 +749000 ekin = 22.8905662925953 | erot = 17.616297562066 | epot = -230.516546812681 | etot = -190.009682958019 +750000 ekin = 21.7762308247725 | erot = 18.808565539541 | epot = -229.678177029533 | etot = -189.09338066522 +751000 ekin = 21.470435101573 | erot = 19.3561756327847 | epot = -229.009265480618 | etot = -188.18265474626 +752000 ekin = 21.9146908855108 | erot = 21.6932584373869 | epot = -228.339869446873 | etot = -184.731920123975 +753000 ekin = 21.3126722507014 | erot = 19.4830994613168 | epot = -227.826644686117 | etot = -187.030872974099 +754000 ekin = 21.9973420006405 | erot = 18.3087877257647 | epot = -227.734582363023 | etot = -187.428452636618 +755000 ekin = 22.0630883354931 | erot = 17.7232559029141 | epot = -227.901903373361 | etot = -188.115559134954 +756000 ekin = 22.7885108553802 | erot = 18.9466234012732 | epot = -228.388591706589 | etot = -186.653457449935 +757000 ekin = 23.4273630235623 | erot = 19.3375649643952 | epot = -229.062755020945 | etot = -186.297827032987 +758000 ekin = 23.957213137725 | erot = 17.6511752357222 | epot = -229.883345819876 | etot = -188.274957446429 +759000 ekin = 24.8000463898566 | erot = 19.7556788733861 | epot = -230.860841170257 | etot = -186.305115907015 +760000 ekin = 24.3481865433343 | erot = 19.5845017015682 | epot = -231.819085479179 | etot = -187.886397234276 +761000 ekin = 24.7383964493482 | erot = 19.7052128432058 | epot = -232.446954772443 | etot = -188.003345479889 +762000 ekin = 24.7648359199342 | erot = 19.1678127120839 | epot = -232.719408348113 | etot = -188.786759716095 +763000 ekin = 24.6386313272633 | erot = 20.2072282597132 | epot = -232.892027596087 | etot = -188.046168009111 +764000 ekin = 24.535646123958 | erot = 22.5770425253206 | epot = -232.923754633562 | etot = -185.811065984283 +765000 ekin = 23.5513975921745 | erot = 23.8339377954301 | epot = -232.76312879921 | etot = -185.377793411606 +766000 ekin = 23.3033290453631 | erot = 23.9531600538532 | epot = -232.376570600668 | etot = -185.120081501452 +767000 ekin = 23.3690671647366 | erot = 21.8572954539486 | epot = -231.660452995211 | etot = -186.434090376525 +768000 ekin = 23.2846487005283 | erot = 21.3431585578876 | epot = -230.788764884581 | etot = -186.160957626165 +769000 ekin = 22.639077883555 | erot = 22.2121122667711 | epot = -230.121718934275 | etot = -185.270528783949 +770000 ekin = 22.9570384866444 | erot = 20.3561307423381 | epot = -229.677968740405 | etot = -186.364799511423 +771000 ekin = 23.4805185151499 | erot = 19.2296467559715 | epot = -229.218370670653 | etot = -186.508205399532 +772000 ekin = 23.6763149012215 | erot = 18.7804644565625 | epot = -229.197189562088 | etot = -186.740410204304 +773000 ekin = 23.2744828335044 | erot = 18.3799138508661 | epot = -229.294843443837 | etot = -187.640446759466 +774000 ekin = 24.1615203598158 | erot = 18.900317215458 | epot = -229.618073899692 | etot = -186.556236324418 +775000 ekin = 24.5357529676979 | erot = 22.7624377798731 | epot = -230.089626217906 | etot = -182.791435470335 +776000 ekin = 24.5386633146364 | erot = 21.1855266154048 | epot = -230.582204299442 | etot = -184.8580143694 +777000 ekin = 25.2498386289825 | erot = 21.3517051740902 | epot = -231.095135150134 | etot = -184.493591347061 +778000 ekin = 25.1773810922395 | erot = 21.7257078056424 | epot = -231.571689532577 | etot = -184.668600634695 +779000 ekin = 25.0706221380908 | erot = 23.206106433149 | epot = -231.920098805104 | etot = -183.643370233864 +780000 ekin = 25.0073948183737 | erot = 23.7843076919343 | epot = -231.940828129371 | etot = -183.149125619063 +781000 ekin = 25.862328682591 | erot = 20.6147635245773 | epot = -231.660475043653 | etot = -185.183382836484 +782000 ekin = 26.0106396574312 | erot = 18.4785712250649 | epot = -231.228955508185 | etot = -186.739744625689 +783000 ekin = 26.3548094027823 | erot = 20.3847656672935 | epot = -230.847881341015 | etot = -184.108306270939 +784000 ekin = 26.9941621418946 | erot = 20.6658207449783 | epot = -230.342301897166 | etot = -182.682319010294 +785000 ekin = 27.1272259996373 | erot = 20.0337747206907 | epot = -229.609935110564 | etot = -182.448934390236 +786000 ekin = 26.2875323551626 | erot = 21.2032948699837 | epot = -228.871206104526 | etot = -181.380378879379 +787000 ekin = 27.102289880841 | erot = 22.7511634245655 | epot = -228.229695505568 | etot = -178.376242200162 +788000 ekin = 26.9004033303382 | erot = 23.284460905515 | epot = -227.746200253144 | etot = -177.561336017291 +789000 ekin = 26.296015640084 | erot = 23.9396195703878 | epot = -227.4595974325 | etot = -177.223962222028 +790000 ekin = 26.0014289202783 | erot = 26.1183503632237 | epot = -227.52011756713 | etot = -175.400338283628 +791000 ekin = 26.0417552278906 | erot = 24.4511943151671 | epot = -227.865832903974 | etot = -177.372883360917 +792000 ekin = 24.7829875539951 | erot = 25.7161813251446 | epot = -228.337129921754 | etot = -177.837961042614 +793000 ekin = 24.1365737213691 | erot = 26.6815526928053 | epot = -229.030608073319 | etot = -178.212481659145 +794000 ekin = 24.2497409488624 | erot = 27.0890119453063 | epot = -229.824908003136 | etot = -178.486155108968 +795000 ekin = 24.6407890606403 | erot = 27.889646525042 | epot = -230.805274185753 | etot = -178.27483860007 +796000 ekin = 25.3265228383185 | erot = 27.1393608545888 | epot = -231.693076803536 | etot = -179.227193110629 +797000 ekin = 26.6978206545278 | erot = 26.0659091687928 | epot = -232.555084872404 | etot = -179.791355049083 +798000 ekin = 26.3339851949647 | erot = 24.0430202875505 | epot = -233.536000193098 | etot = -183.158994710583 +799000 ekin = 26.9068087522464 | erot = 22.6750790932831 | epot = -234.458642892057 | etot = -184.876755046527 +800000 ekin = 27.1539987641759 | erot = 23.0521331292966 | epot = -235.226285042255 | etot = -185.020153148783 +801000 ekin = 28.1094335983316 | erot = 25.0050175559563 | epot = -235.765403988368 | etot = -182.65095283408 +802000 ekin = 28.2095765951819 | erot = 27.782893768378 | epot = -236.074276063345 | etot = -180.081805699785 +803000 ekin = 27.5705368050616 | erot = 28.8940855937134 | epot = -236.110252388434 | etot = -179.645629989659 +804000 ekin = 28.2157687187553 | erot = 27.74636434354 | epot = -236.079369382529 | etot = -180.117236320234 +805000 ekin = 28.320866013253 | erot = 29.9910811282246 | epot = -235.90913845068 | etot = -177.597191309203 +806000 ekin = 28.1050825504931 | erot = 26.9917671949644 | epot = -235.67969557003 | etot = -180.582845824572 +807000 ekin = 28.9805100536259 | erot = 27.4290452324766 | epot = -235.492989203125 | etot = -179.083433917023 +808000 ekin = 28.6297117732318 | erot = 26.5808708304162 | epot = -235.318064848412 | etot = -180.107482244764 +809000 ekin = 27.6485930588141 | erot = 26.8549775475233 | epot = -234.976046493401 | etot = -180.472475887064 +810000 ekin = 27.3535576125066 | erot = 27.4159280488332 | epot = -234.674224241899 | etot = -179.90473858056 +811000 ekin = 26.8179323011295 | erot = 23.7813000955385 | epot = -234.075151851674 | etot = -183.475919455006 +812000 ekin = 25.4460426056691 | erot = 22.5673797708771 | epot = -233.183000295958 | etot = -185.169577919411 +813000 ekin = 24.6447760709675 | erot = 21.8823489885933 | epot = -232.313502763387 | etot = -185.786377703826 +814000 ekin = 23.5292099931413 | erot = 23.5195364453851 | epot = -231.540928013004 | etot = -184.492181574478 +815000 ekin = 23.2925196788094 | erot = 24.0874833263439 | epot = -231.037162145188 | etot = -183.657159140034 +816000 ekin = 22.5686853714983 | erot = 23.2614654221577 | epot = -230.69420971902 | etot = -184.864058925364 +817000 ekin = 21.8281820071653 | erot = 23.5211267469624 | epot = -230.271049994022 | etot = -184.921741239894 +818000 ekin = 21.2884404725207 | erot = 24.902381419566 | epot = -229.858747495004 | etot = -183.667925602917 +819000 ekin = 21.0872506325458 | erot = 24.5311269568262 | epot = -229.338784368977 | etot = -183.720406779605 +820000 ekin = 20.8955721018969 | erot = 25.3653144031468 | epot = -228.629666907205 | etot = -182.368780402161 +821000 ekin = 21.0405754334193 | erot = 21.6474705949844 | epot = -227.730299016778 | etot = -185.042252988374 +822000 ekin = 20.9721716781629 | erot = 21.5305117214123 | epot = -226.866605601223 | etot = -184.363922201648 +823000 ekin = 21.3134444479004 | erot = 18.9497629221593 | epot = -225.861340505134 | etot = -185.598133135074 +824000 ekin = 20.9747397211228 | erot = 18.6168738131577 | epot = -225.064270159964 | etot = -185.472656625683 +825000 ekin = 21.3904407523305 | erot = 18.7811321199529 | epot = -224.367454518582 | etot = -184.195881646298 +826000 ekin = 21.8928774215356 | erot = 18.0229901458568 | epot = -223.971578653884 | etot = -184.055711086492 +827000 ekin = 22.7137879274166 | erot = 17.003583367025 | epot = -223.925754778761 | etot = -184.208383484319 +828000 ekin = 23.27710684341 | erot = 16.767643058574 | epot = -223.977166786808 | etot = -183.932416884824 +829000 ekin = 22.9248196274624 | erot = 16.7826748876662 | epot = -224.203173005046 | etot = -184.495678489918 +830000 ekin = 23.4067478420881 | erot = 18.7934665997725 | epot = -224.482791288573 | etot = -182.282576846713 +831000 ekin = 23.4821697156405 | erot = 18.2729392007921 | epot = -224.915819953911 | etot = -183.160711037479 +832000 ekin = 23.6777143333438 | erot = 18.2278960830696 | epot = -225.489645423005 | etot = -183.584035006592 +833000 ekin = 23.472191617002 | erot = 18.0493053174397 | epot = -226.176378068975 | etot = -184.654881134533 +834000 ekin = 23.7368728904259 | erot = 18.0164626266613 | epot = -226.92716915948 | etot = -185.173833642392 +835000 ekin = 24.1489739233553 | erot = 18.9188017440221 | epot = -227.647120026384 | etot = -184.579344359006 +836000 ekin = 24.9827825556416 | erot = 19.495588151043 | epot = -228.34763399319 | etot = -183.869263286505 +837000 ekin = 25.256659406949 | erot = 18.944776639966 | epot = -228.876405841141 | etot = -184.674969794226 +838000 ekin = 25.6241774229268 | erot = 18.8091020128683 | epot = -229.371952192415 | etot = -184.938672756619 +839000 ekin = 24.937654890099 | erot = 19.8676941565057 | epot = -229.858542408147 | etot = -185.053193361542 +840000 ekin = 24.4858927113979 | erot = 20.165387717701 | epot = -230.274829908799 | etot = -185.6235494797 +841000 ekin = 25.2649920297918 | erot = 24.2935866726487 | epot = -230.699551533791 | etot = -181.14097283135 +842000 ekin = 25.1332828225798 | erot = 25.2707888267597 | epot = -231.095538575756 | etot = -180.691466926417 +843000 ekin = 25.1733374952435 | erot = 25.9799311513388 | epot = -231.399217706907 | etot = -180.245949060324 +844000 ekin = 25.6427133855964 | erot = 26.078509916794 | epot = -231.550673355361 | etot = -179.82945005297 +845000 ekin = 25.1297698352677 | erot = 24.7021906095904 | epot = -231.460774324866 | etot = -181.628813880008 +846000 ekin = 23.9774924150437 | erot = 26.9234963124405 | epot = -231.260980839143 | etot = -180.359992111659 +847000 ekin = 23.9502284491091 | erot = 25.3996788275484 | epot = -230.920723601702 | etot = -181.570816325044 +848000 ekin = 23.6157182559703 | erot = 24.5551104055363 | epot = -230.306195126828 | etot = -182.135366465322 +849000 ekin = 22.6955823420992 | erot = 25.5456755652408 | epot = -229.458091789959 | etot = -181.216833882618 +850000 ekin = 22.0235173219512 | erot = 26.2022873474972 | epot = -228.638684453437 | etot = -180.412879783989 +851000 ekin = 20.3765133939015 | erot = 25.395296129778 | epot = -227.4038640863 | etot = -181.632054562621 +852000 ekin = 19.712651245867 | erot = 22.1621130679229 | epot = -226.183276861571 | etot = -184.308512547781 +853000 ekin = 19.9928897638392 | erot = 20.0874368006941 | epot = -225.284467563439 | etot = -185.204140998906 +854000 ekin = 19.488290778963 | erot = 19.9220642414495 | epot = -224.827954241878 | etot = -185.417599221465 +855000 ekin = 19.0625095702531 | erot = 23.1790778413437 | epot = -224.708495395363 | etot = -182.466907983767 +856000 ekin = 18.2834869557216 | erot = 23.7444220411258 | epot = -224.914568249835 | etot = -182.886659252988 +857000 ekin = 18.0511175672903 | erot = 23.2575694040762 | epot = -225.28875879225 | etot = -183.980071820884 +858000 ekin = 17.987864866636 | erot = 22.7427618173349 | epot = -225.735338610943 | etot = -185.004711926972 +859000 ekin = 18.1389416018411 | erot = 21.3928666667423 | epot = -226.037392251567 | etot = -186.505583982984 +860000 ekin = 18.6141725361191 | erot = 20.6939972933922 | epot = -226.430306906883 | etot = -187.122137077371 +861000 ekin = 18.401448708528 | erot = 19.0196700230753 | epot = -226.81711834723 | etot = -189.395999615627 +862000 ekin = 19.1545854076427 | erot = 19.6617033547467 | epot = -227.136988769577 | etot = -188.320700007187 +863000 ekin = 19.7210305410548 | erot = 19.0006017481044 | epot = -227.58643743169 | etot = -188.864805142531 +864000 ekin = 20.4150266073574 | erot = 17.4275270266597 | epot = -227.954722358838 | etot = -190.112168724821 +865000 ekin = 19.9419797685448 | erot = 18.4620038343303 | epot = -228.340343063655 | etot = -189.93635946078 +866000 ekin = 20.0439020993958 | erot = 19.7882082077027 | epot = -228.670054548891 | etot = -188.837944241793 +867000 ekin = 20.4021140966254 | erot = 16.6652764682189 | epot = -228.856375548282 | etot = -191.788984983438 +868000 ekin = 20.0497264126648 | erot = 15.1372589940697 | epot = -228.9464789622 | etot = -193.759493555466 +869000 ekin = 20.3294773849231 | erot = 15.3005394579943 | epot = -228.69433960582 | etot = -193.064322762902 +870000 ekin = 21.0889922536593 | erot = 16.6120429683399 | epot = -228.508354500254 | etot = -190.807319278254 +871000 ekin = 21.4383179744103 | erot = 15.7484322870451 | epot = -228.210620038394 | etot = -191.023869776939 +872000 ekin = 20.9086609371529 | erot = 15.1111364530204 | epot = -227.78534180259 | etot = -191.765544412416 +873000 ekin = 20.8153441906834 | erot = 16.5761474970315 | epot = -227.299271762687 | etot = -189.907780074972 +874000 ekin = 20.9430061532593 | erot = 16.1679775988649 | epot = -226.763117412711 | etot = -189.652133660586 +875000 ekin = 20.8032036636137 | erot = 17.5698273129444 | epot = -226.415697698183 | etot = -188.042666721625 +876000 ekin = 21.2280022982517 | erot = 17.9072946891329 | epot = -226.028708918809 | etot = -186.893411931424 +877000 ekin = 20.7314119673013 | erot = 18.8567759065314 | epot = -225.75544933082 | etot = -186.167261456988 +878000 ekin = 19.6914373366095 | erot = 18.0844279043814 | epot = -225.736073224764 | etot = -187.960207983773 +879000 ekin = 19.3380672635332 | erot = 20.3104617632777 | epot = -225.910509841808 | etot = -186.261980814997 +880000 ekin = 20.1253722733107 | erot = 19.6280011404237 | epot = -226.214189456348 | etot = -186.460816042614 +881000 ekin = 20.260952001898 | erot = 21.2130237420557 | epot = -226.552056767178 | etot = -185.078081023224 +882000 ekin = 21.3999865884411 | erot = 20.028991688965 | epot = -226.705011052036 | etot = -185.27603277463 +883000 ekin = 20.9234278576856 | erot = 17.6868960387749 | epot = -226.60324790835 | etot = -187.992924011889 +884000 ekin = 20.2953614821548 | erot = 19.6437828087785 | epot = -226.531387224454 | etot = -186.59224293352 +885000 ekin = 20.0270746296784 | erot = 18.5836278581865 | epot = -226.609255319515 | etot = -187.99855283165 +886000 ekin = 20.5051703060542 | erot = 18.0664735117856 | epot = -226.96051309001 | etot = -188.38886927217 +887000 ekin = 20.6026175595096 | erot = 18.6797072756244 | epot = -227.547206365853 | etot = -188.264881530719 +888000 ekin = 21.2323390050554 | erot = 20.9767236317906 | epot = -228.222699335688 | etot = -186.013636698842 +889000 ekin = 21.8381850979202 | erot = 25.4926747228943 | epot = -229.035049210771 | etot = -181.704189389957 +890000 ekin = 21.4079820277754 | erot = 27.1125219125164 | epot = -229.846306308658 | etot = -181.325802368367 +891000 ekin = 20.7821773337589 | erot = 28.3638087372895 | epot = -230.472553686443 | etot = -181.326567615394 +892000 ekin = 20.9530226613445 | erot = 29.3670280639872 | epot = -230.939235576405 | etot = -180.619184851073 +893000 ekin = 20.7215793854111 | erot = 31.0978810463376 | epot = -231.283574476306 | etot = -179.464114044558 +894000 ekin = 19.8695855128928 | erot = 31.7444008344117 | epot = -231.206530399661 | etot = -179.592544052357 +895000 ekin = 20.4710472102287 | erot = 32.2571471114376 | epot = -230.935329589533 | etot = -178.207135267867 +896000 ekin = 20.0060219077691 | erot = 31.457482996745 | epot = -230.39059212909 | etot = -178.927087224576 +897000 ekin = 19.5877677637713 | erot = 30.8725368660366 | epot = -229.679299884647 | etot = -179.218995254839 +898000 ekin = 19.5649042545347 | erot = 30.6384498007997 | epot = -228.784507947033 | etot = -178.581153891699 +899000 ekin = 19.552835254318 | erot = 29.951844791116 | epot = -227.835835338061 | etot = -178.331155292627 +900000 ekin = 19.2943713466608 | erot = 28.266076937142 | epot = -226.951949904772 | etot = -179.391501620969 +901000 ekin = 18.7114972173853 | erot = 25.779754104773 | epot = -226.031983135348 | etot = -181.54073181319 +902000 ekin = 18.7187531634708 | erot = 21.6824516537499 | epot = -225.333624072524 | etot = -184.932419255303 +903000 ekin = 18.5839455909793 | erot = 21.3627578096897 | epot = -224.798501909831 | etot = -184.851798509162 +904000 ekin = 18.3200785166187 | erot = 21.0384699999409 | epot = -224.517265654088 | etot = -185.158717137528 +905000 ekin = 18.2865838363112 | erot = 22.5880133859383 | epot = -224.539131448644 | etot = -183.664534226394 +906000 ekin = 18.8425722270119 | erot = 21.9502833403246 | epot = -224.826601919796 | etot = -184.03374635246 +907000 ekin = 18.236662353643 | erot = 21.6508700749443 | epot = -225.411854073913 | etot = -185.524321645325 +908000 ekin = 19.0863284801222 | erot = 21.7256265222381 | epot = -225.925114677336 | etot = -185.113159674975 +909000 ekin = 18.6818812816023 | erot = 20.5599381624967 | epot = -226.282894133629 | etot = -187.04107468953 +910000 ekin = 19.0812656136231 | erot = 20.4145332853015 | epot = -226.698405476378 | etot = -187.202606577453 +911000 ekin = 18.9756818734077 | erot = 19.7026952453737 | epot = -227.201366089943 | etot = -188.522988971161 +912000 ekin = 19.4517334786722 | erot = 19.3460897587287 | epot = -227.803131570748 | etot = -189.005308333347 +913000 ekin = 19.487052846439 | erot = 19.4558063021173 | epot = -228.833499323783 | etot = -189.890640175227 +914000 ekin = 20.0013452620764 | erot = 19.8883578065421 | epot = -230.188717691798 | etot = -190.299014623179 +915000 ekin = 20.9190174527208 | erot = 21.5162066495227 | epot = -231.33235656658 | etot = -188.897132464337 +916000 ekin = 21.0408041290695 | erot = 20.6706622893139 | epot = -232.345019966097 | etot = -190.633553547713 +917000 ekin = 21.4182021320957 | erot = 20.3350739399058 | epot = -233.071031631301 | etot = -191.317755559299 +918000 ekin = 22.0971055055586 | erot = 18.9655185938109 | epot = -233.580798555561 | etot = -192.518174456191 +919000 ekin = 22.5486106562676 | erot = 18.3948377546432 | epot = -234.050312577178 | etot = -193.106864166267 +920000 ekin = 23.3254614038352 | erot = 19.5922944610403 | epot = -234.48534712321 | etot = -191.567591258335 +921000 ekin = 23.5452459126828 | erot = 20.5850080381015 | epot = -234.86333152558 | etot = -190.733077574796 +922000 ekin = 23.548927893765 | erot = 21.8847693351997 | epot = -235.159655748814 | etot = -189.72595851985 +923000 ekin = 23.6264800883718 | erot = 24.823701669703 | epot = -235.319615013714 | etot = -186.869433255639 +924000 ekin = 23.4484029162379 | erot = 25.2387940247724 | epot = -235.348442838844 | etot = -186.661245897834 +925000 ekin = 23.7581201931874 | erot = 26.0564388640377 | epot = -235.235791589113 | etot = -185.421232531888 +926000 ekin = 23.2671712311938 | erot = 27.0589269562523 | epot = -234.804321198793 | etot = -184.478223011347 +927000 ekin = 23.0270381962365 | erot = 29.4095030756175 | epot = -234.307939870163 | etot = -181.871398598309 +928000 ekin = 23.140501344179 | erot = 27.0790502179807 | epot = -233.844847745639 | etot = -183.62529618348 +929000 ekin = 22.2734898741118 | erot = 27.0674755071555 | epot = -233.049914186603 | etot = -183.708948805335 +930000 ekin = 21.6339427121745 | erot = 25.2225644782622 | epot = -232.095625490262 | etot = -185.239118299825 +931000 ekin = 20.9327398893734 | erot = 22.3817305427933 | epot = -231.012404519165 | etot = -187.697934086999 +932000 ekin = 20.4822193525442 | erot = 22.9972350477763 | epot = -230.147455250577 | etot = -186.668000850256 +933000 ekin = 19.9660353920888 | erot = 24.4740543358249 | epot = -229.586577553208 | etot = -185.146487825294 +934000 ekin = 19.3969944972964 | erot = 23.9687951023098 | epot = -229.129558438895 | etot = -185.763768839289 +935000 ekin = 18.8183272744565 | erot = 23.494590376579 | epot = -228.829650383225 | etot = -186.516732732189 +936000 ekin = 17.9161255220784 | erot = 26.3097805675523 | epot = -228.725255966952 | etot = -184.499349877321 +937000 ekin = 17.4090072925044 | erot = 28.2846119714553 | epot = -228.595685952083 | etot = -182.902066688124 +938000 ekin = 17.7095687249429 | erot = 28.4339381503916 | epot = -228.52964518166 | etot = -182.386138306326 +939000 ekin = 17.5520408874173 | erot = 27.0941576154426 | epot = -228.469555611768 | etot = -183.823357108909 +940000 ekin = 17.1798814813059 | erot = 25.8182574439337 | epot = -228.458369765694 | etot = -185.460230840454 +941000 ekin = 18.3127771365279 | erot = 26.1340829522924 | epot = -228.605257427977 | etot = -184.158397339157 +942000 ekin = 18.4394261942677 | erot = 25.2374530821303 | epot = -228.698077294464 | etot = -185.021198018066 +943000 ekin = 18.2926042504087 | erot = 25.6259778525084 | epot = -228.714835650707 | etot = -184.796253547789 +944000 ekin = 18.1985428862211 | erot = 27.2944037574074 | epot = -228.856509809853 | etot = -183.363563166225 +945000 ekin = 18.5074415121775 | erot = 27.6142744599881 | epot = -229.209548154119 | etot = -183.087832181953 +946000 ekin = 19.2233115923275 | erot = 29.6826055408939 | epot = -229.700854946272 | etot = -180.79493781305 +947000 ekin = 19.2209049259883 | erot = 28.9510045058796 | epot = -230.298982034344 | etot = -182.127072602476 +948000 ekin = 19.7441291687864 | erot = 26.2906426684946 | epot = -230.779259933587 | etot = -184.744488096306 +949000 ekin = 19.4506543919674 | erot = 26.8808216821455 | epot = -231.059979079511 | etot = -184.728503005398 +950000 ekin = 20.1645638300332 | erot = 25.6765899295848 | epot = -231.255749555474 | etot = -185.414595795856 +951000 ekin = 20.6156032604793 | erot = 23.3780963018669 | epot = -231.363279926649 | etot = -187.369580364303 +952000 ekin = 20.397762898021 | erot = 21.9317814265749 | epot = -231.413145962119 | etot = -189.083601637523 +953000 ekin = 21.0736084801864 | erot = 21.1438497831439 | epot = -231.535497877041 | etot = -189.318039613711 +954000 ekin = 22.2970457335312 | erot = 21.8052778907762 | epot = -231.61117831621 | etot = -187.508854691902 +955000 ekin = 22.119368227684 | erot = 23.2345496019292 | epot = -231.828383029989 | etot = -186.474465200376 +956000 ekin = 21.4925632863079 | erot = 21.4930515028271 | epot = -232.064300377829 | etot = -189.078685588694 +957000 ekin = 20.8333682688634 | erot = 22.8032486196631 | epot = -232.190793202397 | etot = -188.554176313871 +958000 ekin = 19.8501740638794 | erot = 24.4089530073582 | epot = -232.249982663747 | etot = -187.990855592509 +959000 ekin = 19.2680019449165 | erot = 25.5054723395896 | epot = -232.152549289162 | etot = -187.379075004656 +960000 ekin = 19.7794915155661 | erot = 24.9916198272161 | epot = -231.918033034319 | etot = -187.146921691537 +961000 ekin = 19.2751025937535 | erot = 25.8738975860354 | epot = -231.741716385163 | etot = -186.592716205374 +962000 ekin = 19.5337863893408 | erot = 24.9356255276758 | epot = -231.55739577143 | etot = -187.087983854414 +963000 ekin = 18.9999723551409 | erot = 25.6087844134591 | epot = -231.447506108069 | etot = -186.838749339469 +964000 ekin = 18.8752847703513 | erot = 24.9133910089691 | epot = -231.338447218817 | etot = -187.549771439496 +965000 ekin = 19.291184662028 | erot = 26.9200173912746 | epot = -231.200004911496 | etot = -184.988802858193 +966000 ekin = 19.9923055028309 | erot = 23.6358047261547 | epot = -231.075767261895 | etot = -187.44765703291 +967000 ekin = 20.7057273743393 | erot = 22.5792578588179 | epot = -230.879832297065 | etot = -187.594847063908 +968000 ekin = 20.9571086143562 | erot = 20.068819571795 | epot = -230.940571243941 | etot = -189.914643057789 +969000 ekin = 21.1817427297271 | erot = 21.825570412089 | epot = -231.039838752312 | etot = -188.032525610496 +970000 ekin = 21.6764110888425 | erot = 18.6641228269477 | epot = -231.330833358017 | etot = -190.990299442226 +971000 ekin = 21.6293984081523 | erot = 20.4985343496002 | epot = -231.743853106541 | etot = -189.615920348789 +972000 ekin = 21.8321017334667 | erot = 24.1203627051505 | epot = -232.392520631785 | etot = -186.440056193167 +973000 ekin = 22.2085815332021 | erot = 23.693087815175 | epot = -232.912739470324 | etot = -187.011070121947 +974000 ekin = 23.847360088775 | erot = 24.6762793762862 | epot = -233.368044095902 | etot = -184.844404630841 +975000 ekin = 23.8772760481354 | erot = 23.8186315371493 | epot = -233.675813480515 | etot = -185.979905895231 +976000 ekin = 24.8508847684197 | erot = 25.4916104671426 | epot = -233.730386974331 | etot = -183.387891738769 +977000 ekin = 25.503947524416 | erot = 25.977795351237 | epot = -233.493574624629 | etot = -182.011831748976 +978000 ekin = 25.1301492488327 | erot = 23.6629990089568 | epot = -232.903591402815 | etot = -184.110443145025 +979000 ekin = 24.5159482950054 | erot = 23.0268756855837 | epot = -231.985954800605 | etot = -184.443130820016 +980000 ekin = 24.3566813412311 | erot = 22.1670075667718 | epot = -230.990647999228 | etot = -184.466959091225 +981000 ekin = 23.9671984077651 | erot = 21.1028376661039 | epot = -230.100691904619 | etot = -185.03065583075 +982000 ekin = 24.2014904181518 | erot = 21.766454128543 | epot = -229.357805757613 | etot = -183.389861210918 +983000 ekin = 24.7761393638494 | erot = 21.5867990158502 | epot = -228.528183005968 | etot = -182.165244626269 +984000 ekin = 24.762354593527 | erot = 20.3394309281687 | epot = -227.693626881489 | etot = -182.591841359793 +985000 ekin = 23.1046341904546 | erot = 20.4859555093025 | epot = -226.832364952595 | etot = -183.241775252838 +986000 ekin = 22.9917171657182 | erot = 19.6850542240413 | epot = -225.931729672514 | etot = -183.254958282755 +987000 ekin = 23.0807717247555 | erot = 18.7933780253197 | epot = -225.294914737568 | etot = -183.420764987493 +988000 ekin = 23.4666498858033 | erot = 18.3944401818207 | epot = -224.462201121502 | etot = -182.601111053878 +989000 ekin = 22.8294990773184 | erot = 18.3438283695259 | epot = -223.609265715967 | etot = -182.435938269123 +990000 ekin = 22.7066871299428 | erot = 18.5469186746782 | epot = -222.854303271458 | etot = -181.600697466837 +991000 ekin = 22.1383192479068 | erot = 18.4323256035066 | epot = -222.260388874341 | etot = -181.689744022928 +992000 ekin = 21.6825567231224 | erot = 17.8750037490483 | epot = -221.638206330132 | etot = -182.080645857962 +993000 ekin = 21.6468556176261 | erot = 19.5312645063955 | epot = -221.115778704445 | etot = -179.937658580423 +994000 ekin = 21.4467710605119 | erot = 22.8410951796741 | epot = -220.729552539755 | etot = -176.441686299569 +995000 ekin = 22.4071907674418 | erot = 20.5892070380571 | epot = -220.394740391854 | etot = -177.398342586355 +996000 ekin = 22.1528083326795 | erot = 20.104343598086 | epot = -220.236106067073 | etot = -177.978954136307 +997000 ekin = 21.4854485286746 | erot = 19.7617644517094 | epot = -220.302222594169 | etot = -179.055009613785 +998000 ekin = 22.1449863079611 | erot = 20.4384133517957 | epot = -220.780253661163 | etot = -178.196854001406 +999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 +1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 + 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 +Loop time of 49.9988 on 1 procs for 1000000 steps with 26 atoms + +Performance: 29.480 ns/day, 0.814 hours/ns, 20000.476 timesteps/s, 520.012 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 42.93 | 42.93 | 42.93 | 0.0 | 85.86 +Bond | 1.1736 | 1.1736 | 1.1736 | 0.0 | 2.35 +Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 0.02 +Comm | 0.2842 | 0.2842 | 0.2842 | 0.0 | 0.57 +Output | 0.22398 | 0.22398 | 0.22398 | 0.0 | 0.45 +Modify | 5.1366 | 5.1366 | 5.1366 | 0.0 | 10.27 +Other | | 0.2401 | | | 0.48 + +Nlocal: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 301 ave 301 max 301 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:50 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 new file mode 100644 index 0000000000..17269a0e91 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 26 settings made for mass +26 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 23.3890953137706 | erot = 19.6410994523669 | epot = -223.453852955672 | etot = -180.423658189535 +2000 ekin = 23.1636407259802 | erot = 21.3625588607293 | epot = -224.083184468805 | etot = -179.556984882096 +3000 ekin = 23.2806646382535 | erot = 22.5430917602388 | epot = -224.768803309422 | etot = -178.945046910929 +4000 ekin = 23.9982606831172 | erot = 23.3468002016785 | epot = -225.369139455231 | etot = -178.024078570435 +5000 ekin = 24.165831446691 | erot = 24.309309123119 | epot = -225.647777921139 | etot = -177.172637351329 +6000 ekin = 24.6463592700502 | erot = 24.0743926173796 | epot = -225.506791813463 | etot = -176.786039926033 +7000 ekin = 24.3535569942788 | erot = 23.7545459891526 | epot = -225.024405145301 | etot = -176.91630216187 +8000 ekin = 24.1086868814849 | erot = 22.0830265599649 | epot = -224.271997801092 | etot = -178.080284359642 +9000 ekin = 23.6657562363458 | erot = 23.1988592381777 | epot = -223.434572814547 | etot = -176.569957340023 +10000 ekin = 24.3232494642814 | erot = 24.4646190421148 | epot = -222.599352113837 | etot = -173.811483607441 +11000 ekin = 23.5151408185546 | erot = 24.7247948775442 | epot = -221.829445800186 | etot = -173.589510104087 +12000 ekin = 23.1685925031279 | erot = 24.5168702274895 | epot = -221.283446631497 | etot = -173.597983900879 +13000 ekin = 22.5542770265459 | erot = 23.5479562044803 | epot = -220.966648997482 | etot = -174.864415766456 +14000 ekin = 22.1812934517937 | erot = 22.8843950945786 | epot = -220.909390045146 | etot = -175.843701498774 +15000 ekin = 21.6910740763736 | erot = 20.1250177447006 | epot = -221.050686326242 | etot = -179.234594505167 +16000 ekin = 22.4093549284696 | erot = 20.736944453168 | epot = -221.640495388654 | etot = -178.494196007016 +17000 ekin = 22.679935542291 | erot = 20.1401904659941 | epot = -222.539917467256 | etot = -179.71979145897 +18000 ekin = 22.7533504972992 | erot = 22.7880003534203 | epot = -223.497938845177 | etot = -177.956587994457 +19000 ekin = 22.6910824257598 | erot = 22.6775801630857 | epot = -224.397974314829 | etot = -179.029311725984 +20000 ekin = 22.4764122530343 | erot = 23.7180217709408 | epot = -225.277618576532 | etot = -179.083184552557 +21000 ekin = 22.3910995469036 | erot = 23.2739103814922 | epot = -226.054371546779 | etot = -180.389361618383 +22000 ekin = 22.7568179157572 | erot = 22.0747817368078 | epot = -226.677846442693 | etot = -181.846246790128 +23000 ekin = 23.0388332875658 | erot = 21.0371096765612 | epot = -226.873115293642 | etot = -182.797172329515 +24000 ekin = 22.9280961752663 | erot = 20.7369981826367 | epot = -226.863624686001 | etot = -183.198530328098 +25000 ekin = 23.1552675069494 | erot = 22.7089539602996 | epot = -226.603802406831 | etot = -180.739580939582 +26000 ekin = 23.1603034696877 | erot = 24.1226336440568 | epot = -226.15389780062 | etot = -178.870960686875 +27000 ekin = 22.8639956982148 | erot = 24.9308927260679 | epot = -225.734799028865 | etot = -177.939910604582 +28000 ekin = 22.8686406093792 | erot = 24.6702817199638 | epot = -225.404399605183 | etot = -177.865477275841 +29000 ekin = 22.7329708724114 | erot = 24.8206803603672 | epot = -225.288544762221 | etot = -177.734893529442 +30000 ekin = 23.2224697595134 | erot = 24.1186993911772 | epot = -225.281641810783 | etot = -177.940472660093 +31000 ekin = 23.2116217901824 | erot = 21.2110758669747 | epot = -225.379848736762 | etot = -180.957151079605 +32000 ekin = 22.6705345674289 | erot = 21.1222567836579 | epot = -225.626990597972 | etot = -181.834199246885 +33000 ekin = 22.5742554775595 | erot = 23.8115179286177 | epot = -226.196557922731 | etot = -179.810784516554 +34000 ekin = 22.4811628913946 | erot = 23.1703307206031 | epot = -227.132725939902 | etot = -181.481232327904 +35000 ekin = 22.1305128996843 | erot = 21.7768358380573 | epot = -228.241546350004 | etot = -184.334197612262 +36000 ekin = 22.3064371288266 | erot = 23.6090073902907 | epot = -229.291792709837 | etot = -183.37634819072 +37000 ekin = 22.7954030625747 | erot = 26.5244949994173 | epot = -230.44896109423 | etot = -181.129063032238 +38000 ekin = 22.021936313581 | erot = 28.7809192800672 | epot = -231.527472091849 | etot = -180.724616498201 +39000 ekin = 21.4311061995551 | erot = 30.0076463982257 | epot = -232.292567603581 | etot = -180.8538150058 +40000 ekin = 22.1961102532617 | erot = 28.4384036307401 | epot = -232.768624821777 | etot = -182.134110937775 +41000 ekin = 22.1632663233095 | erot = 27.8241627319402 | epot = -232.914504546317 | etot = -182.927075491067 +42000 ekin = 21.1410868775786 | erot = 26.870218141795 | epot = -232.876921131849 | etot = -184.865616112475 +43000 ekin = 21.3077823999456 | erot = 29.4997981842649 | epot = -232.609490543326 | etot = -181.801909959116 +44000 ekin = 21.0347661835417 | erot = 30.6694367820553 | epot = -232.102541009681 | etot = -180.398338044084 +45000 ekin = 20.0324931780768 | erot = 31.6373084224142 | epot = -231.359075571458 | etot = -179.689273970967 +46000 ekin = 19.8601076626959 | erot = 27.6516450222689 | epot = -230.481472443215 | etot = -182.96971975825 +47000 ekin = 19.9409510348244 | erot = 24.2746077209965 | epot = -229.669745177728 | etot = -185.454186421907 +48000 ekin = 20.2692406564663 | erot = 24.1549347770059 | epot = -228.892944669037 | etot = -184.468769235565 +49000 ekin = 19.7308285932956 | erot = 25.0778897556889 | epot = -228.04425642055 | etot = -183.235538071566 +50000 ekin = 19.5156647106263 | erot = 22.9395420283448 | epot = -227.011157830413 | etot = -184.555951091442 +51000 ekin = 19.6024948282074 | erot = 24.0313890926859 | epot = -226.023373255268 | etot = -182.389489334375 +52000 ekin = 19.8286591378852 | erot = 22.0208354730768 | epot = -225.032119343055 | etot = -183.182624732093 +53000 ekin = 19.3575981919063 | erot = 22.7897166177213 | epot = -224.158699287711 | etot = -182.011384478083 +54000 ekin = 19.597311059818 | erot = 23.0278186836853 | epot = -223.146432587169 | etot = -180.521302843666 +55000 ekin = 19.3207453743081 | erot = 22.0468752508626 | epot = -222.056416747158 | etot = -180.688796121987 +56000 ekin = 18.9770983953914 | erot = 20.6896918925267 | epot = -221.097322814135 | etot = -181.430532526217 +57000 ekin = 19.2291543150894 | erot = 18.2138179116051 | epot = -220.326696880738 | etot = -182.883724654043 +58000 ekin = 19.7989002082911 | erot = 17.8570481045562 | epot = -219.66066516308 | etot = -182.004716850233 +59000 ekin = 20.1354893580566 | erot = 18.0275449356124 | epot = -219.109861890285 | etot = -180.946827596616 +60000 ekin = 20.1400165937336 | erot = 16.7164726976129 | epot = -218.497904222289 | etot = -181.641414930942 +61000 ekin = 20.4228706753348 | erot = 15.3375065644544 | epot = -217.960810097484 | etot = -182.200432857695 +62000 ekin = 20.1686520767929 | erot = 14.8244535971852 | epot = -217.555103496147 | etot = -182.561997822169 +63000 ekin = 19.311066891783 | erot = 16.0064319386931 | epot = -217.355843552053 | etot = -182.038344721576 +64000 ekin = 18.6500742611855 | erot = 16.7733280191606 | epot = -217.424263371911 | etot = -182.000861091564 +65000 ekin = 18.4635153424261 | erot = 17.7526461844363 | epot = -217.607200736113 | etot = -181.391039209251 +66000 ekin = 18.0355770665484 | erot = 17.7854478795887 | epot = -217.893635735966 | etot = -182.072610789828 +67000 ekin = 18.7683164596081 | erot = 19.080252052141 | epot = -218.398035038712 | etot = -180.549466526963 +68000 ekin = 19.5633237463074 | erot = 19.5360521825708 | epot = -219.279673886377 | etot = -180.180297957499 +69000 ekin = 20.2188862219853 | erot = 20.833043152936 | epot = -220.282200151711 | etot = -179.23027077679 +70000 ekin = 20.9970230548361 | erot = 19.0573782912758 | epot = -221.465010968187 | etot = -181.410609622075 +71000 ekin = 22.2151160410886 | erot = 18.5722600954372 | epot = -222.617922299482 | etot = -181.830546162956 +72000 ekin = 23.0812082679138 | erot = 20.9554395379592 | epot = -224.077548221027 | etot = -180.040900415154 +73000 ekin = 24.1112874481562 | erot = 21.3307333887604 | epot = -225.657040151954 | etot = -180.215019315038 +74000 ekin = 25.1420377195353 | erot = 21.9350931527228 | epot = -226.775976258114 | etot = -179.698845385856 +75000 ekin = 25.4905080277013 | erot = 20.8716474966583 | epot = -227.44994158467 | etot = -181.087786060311 +76000 ekin = 26.1889777417351 | erot = 18.9373050893096 | epot = -227.905073960386 | etot = -182.778791129342 +77000 ekin = 26.6309013716286 | erot = 19.5714794491311 | epot = -228.081005377953 | etot = -181.878624557193 +78000 ekin = 27.3057147200393 | erot = 19.5248231586005 | epot = -228.040153322525 | etot = -181.209615443886 +79000 ekin = 28.2640662888057 | erot = 20.2680283946488 | epot = -227.894218120703 | etot = -179.362123437249 +80000 ekin = 28.8799414765843 | erot = 21.2755780503219 | epot = -227.426549194774 | etot = -177.271029667868 +81000 ekin = 28.0858484625652 | erot = 21.7656751298647 | epot = -226.837288216447 | etot = -176.985764624017 +82000 ekin = 27.5576739603813 | erot = 21.5235335244366 | epot = -226.257098694314 | etot = -177.175891209496 +83000 ekin = 27.0556891289388 | erot = 22.6329456874458 | epot = -225.705589513145 | etot = -176.01695469676 +84000 ekin = 26.940061932639 | erot = 22.4076039984471 | epot = -225.381193301861 | etot = -176.033527370774 +85000 ekin = 26.525652465447 | erot = 24.4523763465308 | epot = -225.328349372335 | etot = -174.350320560357 +86000 ekin = 26.2488146649899 | erot = 24.9404486230819 | epot = -225.600551034373 | etot = -174.411287746301 +87000 ekin = 25.8921444638997 | erot = 23.8549898140682 | epot = -225.944879311363 | etot = -176.197745033396 +88000 ekin = 26.2103045690956 | erot = 23.1783147432123 | epot = -226.027774274625 | etot = -176.639154962317 +89000 ekin = 25.9835312219869 | erot = 24.2571523005165 | epot = -225.843728416076 | etot = -175.603044893573 +90000 ekin = 25.0784166533943 | erot = 23.6606895366222 | epot = -225.518913230511 | etot = -176.779807040494 +91000 ekin = 25.1550989963772 | erot = 24.611658714882 | epot = -225.044629759836 | etot = -175.277872048577 +92000 ekin = 24.6322805735348 | erot = 23.0482358024938 | epot = -224.419349930751 | etot = -176.738833554722 +93000 ekin = 24.180459234874 | erot = 20.7592927466895 | epot = -223.586212452689 | etot = -178.646460471126 +94000 ekin = 22.9793960468067 | erot = 20.9605947384726 | epot = -222.799813856714 | etot = -178.859823071435 +95000 ekin = 22.0929244299446 | erot = 22.3265647171473 | epot = -222.029129765178 | etot = -177.609640618086 +96000 ekin = 21.7264489643602 | erot = 21.1719809671405 | epot = -221.221631774717 | etot = -178.323201843216 +97000 ekin = 21.4220036658247 | erot = 21.3543994979149 | epot = -220.52548534737 | etot = -177.74908218363 +98000 ekin = 20.0618032599352 | erot = 22.5876428184093 | epot = -219.923872605452 | etot = -177.274426527108 +99000 ekin = 19.3288174724157 | erot = 23.7511671518151 | epot = -219.367088850842 | etot = -176.287104226611 +100000 ekin = 18.4832594748416 | erot = 23.1505163286733 | epot = -218.93835041027 | etot = -177.304574606755 +101000 ekin = 18.2036045057376 | erot = 23.4110434093513 | epot = -218.810174271335 | etot = -177.195526356247 +102000 ekin = 19.1822681980068 | erot = 24.5380584864956 | epot = -219.20692211123 | etot = -175.486595426727 +103000 ekin = 19.6432797836894 | erot = 24.6590917201035 | epot = -219.897839906815 | etot = -175.595468403022 +104000 ekin = 20.1705942940374 | erot = 24.5511248426482 | epot = -220.691524456858 | etot = -175.969805320173 +105000 ekin = 20.4521236023122 | erot = 24.9947804545851 | epot = -221.484673188626 | etot = -176.037769131728 +106000 ekin = 20.2290985098953 | erot = 27.3725689281464 | epot = -222.355241194015 | etot = -174.753573755973 +107000 ekin = 20.8434847834034 | erot = 26.3604100874063 | epot = -223.150037642897 | etot = -175.946142772087 +108000 ekin = 21.412418363854 | erot = 28.2162878060305 | epot = -223.460424862129 | etot = -173.831718692244 +109000 ekin = 21.4548274110363 | erot = 30.3230159735583 | epot = -223.240254565236 | etot = -171.462411180641 +110000 ekin = 21.0213729404218 | erot = 29.3710550207835 | epot = -222.579286542226 | etot = -172.186858581021 +111000 ekin = 20.9967841720846 | erot = 26.7618200853704 | epot = -221.876250793147 | etot = -174.117646535692 +112000 ekin = 21.7067956747879 | erot = 24.9536304481639 | epot = -221.394505355036 | etot = -174.734079232084 +113000 ekin = 21.4580535818318 | erot = 22.7691051824902 | epot = -221.519820597203 | etot = -177.292661832881 +114000 ekin = 22.2538283177252 | erot = 22.1731381215523 | epot = -221.687750534437 | etot = -177.260784095159 +115000 ekin = 22.7396594344901 | erot = 20.8608644375928 | epot = -222.152243091207 | etot = -178.551719219124 +116000 ekin = 24.1978150545115 | erot = 21.3688456685818 | epot = -222.980866690549 | etot = -177.414205967455 +117000 ekin = 25.4933258533643 | erot = 22.6030027739669 | epot = -224.127289238825 | etot = -176.030960611493 +118000 ekin = 26.5632696276086 | erot = 22.5348729995318 | epot = -225.275605356332 | etot = -176.177462729191 +119000 ekin = 27.3565904118111 | erot = 23.0690511978526 | epot = -226.447636503629 | etot = -176.021994893965 +120000 ekin = 29.3515149477993 | erot = 22.9538643517138 | epot = -227.384133540075 | etot = -175.078754240562 +121000 ekin = 30.5981861627602 | erot = 24.0718786854702 | epot = -228.0863722092 | etot = -173.416307360969 +122000 ekin = 30.8337076451186 | erot = 21.5728983486705 | epot = -228.574513811433 | etot = -176.167907817644 +123000 ekin = 31.5034781314849 | erot = 24.7369743163131 | epot = -228.825132694326 | etot = -172.584680246528 +124000 ekin = 32.5012268554423 | erot = 22.3540490361114 | epot = -229.031726697549 | etot = -174.176450805995 +125000 ekin = 32.7837623568763 | erot = 21.6390695988794 | epot = -229.355357070393 | etot = -174.932525114638 +126000 ekin = 34.6524233539235 | erot = 20.8886638576163 | epot = -229.754016136603 | etot = -174.212928925063 +127000 ekin = 34.0859583483566 | erot = 20.87571356796 | epot = -230.186745529299 | etot = -175.225073612982 +128000 ekin = 33.3654002002854 | erot = 17.8696662885262 | epot = -230.452008826877 | etot = -179.216942338065 +129000 ekin = 32.879700171019 | erot = 20.1227819588362 | epot = -230.66738519366 | etot = -177.664903063805 +130000 ekin = 32.5779755655807 | erot = 22.5079760785794 | epot = -230.755161253226 | etot = -175.669209609066 +131000 ekin = 32.0009253066221 | erot = 23.4002695617563 | epot = -230.587415910688 | etot = -175.186221042309 +132000 ekin = 30.6104507658518 | erot = 23.2152891369288 | epot = -230.187009153994 | etot = -176.361269251214 +133000 ekin = 30.0801055500021 | erot = 24.89872490236 | epot = -229.502463574013 | etot = -174.523633121651 +134000 ekin = 29.5703478432003 | erot = 25.5419443422135 | epot = -228.376328698803 | etot = -173.264036513389 +135000 ekin = 27.8494638285662 | erot = 22.1463271581356 | epot = -226.796614760718 | etot = -176.800823774016 +136000 ekin = 26.7413064146633 | erot = 24.9789465866713 | epot = -225.063840059921 | etot = -173.343587058586 +137000 ekin = 25.6957193105053 | erot = 20.7412156523377 | epot = -223.397630735845 | etot = -176.960695773002 +138000 ekin = 23.6295036307194 | erot = 22.156062146465 | epot = -221.790362287186 | etot = -176.004796510002 +139000 ekin = 21.3906159765428 | erot = 21.7146099871639 | epot = -220.250844850201 | etot = -177.145618886495 +140000 ekin = 20.4985795938428 | erot = 20.8528672558468 | epot = -218.909318457139 | etot = -177.557871607449 +141000 ekin = 20.0359949166403 | erot = 21.2802479225099 | epot = -217.577251694951 | etot = -176.261008855801 +142000 ekin = 18.9631892259955 | erot = 19.8482921778254 | epot = -216.554661187853 | etot = -177.743179784032 +143000 ekin = 18.9783976628076 | erot = 21.2354711831475 | epot = -215.943444643249 | etot = -175.729575797294 +144000 ekin = 18.3622731665631 | erot = 20.8806330220523 | epot = -215.526530561429 | etot = -176.283624372814 +145000 ekin = 18.3633778590725 | erot = 20.9808337178454 | epot = -215.141180064732 | etot = -175.796968487814 +146000 ekin = 18.0030641174453 | erot = 20.1144458830263 | epot = -215.132079230415 | etot = -177.014569229944 +147000 ekin = 18.1301824506837 | erot = 20.0682713533626 | epot = -215.558128457865 | etot = -177.359674653818 +148000 ekin = 18.7692583084233 | erot = 18.7526905862527 | epot = -216.118789082644 | etot = -178.596840187968 +149000 ekin = 18.9701199796348 | erot = 21.3459169858944 | epot = -216.705869035682 | etot = -176.389832070152 +150000 ekin = 19.1460230366766 | erot = 22.9728862104556 | epot = -217.097167008501 | etot = -174.978257761369 +151000 ekin = 19.9232401081762 | erot = 20.8260224389232 | epot = -217.485240320698 | etot = -176.735977773599 +152000 ekin = 20.1824516077178 | erot = 20.0237977742153 | epot = -217.959645068293 | etot = -177.75339568636 +153000 ekin = 21.0207460333017 | erot = 21.268492565156 | epot = -218.612718008189 | etot = -176.323479409731 +154000 ekin = 22.534961994461 | erot = 20.9919099903807 | epot = -219.177409254363 | etot = -175.650537269521 +155000 ekin = 22.8618213684381 | erot = 19.5692643142745 | epot = -219.570021303563 | etot = -177.138935620851 +156000 ekin = 23.1051643701801 | erot = 16.4296764652247 | epot = -219.703156446911 | etot = -180.168315611506 +157000 ekin = 23.2429556198953 | erot = 18.0924487652884 | epot = -219.692327251345 | etot = -178.356922866161 +158000 ekin = 23.0355467188289 | erot = 18.2828932149397 | epot = -219.48465834254 | etot = -178.166218408772 +159000 ekin = 23.1050695121227 | erot = 16.2275027241546 | epot = -219.231547257504 | etot = -179.898975021227 +160000 ekin = 22.7521851912413 | erot = 16.6417481664669 | epot = -219.073812974093 | etot = -179.679879616385 +161000 ekin = 23.2701284387811 | erot = 17.0428745048628 | epot = -218.662884465419 | etot = -178.349881521775 +162000 ekin = 23.4520460412958 | erot = 19.2723698795182 | epot = -218.246057424873 | etot = -175.521641504059 +163000 ekin = 23.689441669341 | erot = 16.1416805717479 | epot = -218.038571722494 | etot = -178.207449481405 +164000 ekin = 23.3619421025109 | erot = 18.22708784978 | epot = -218.093772102733 | etot = -176.504742150442 +165000 ekin = 23.8064702087761 | erot = 19.6627695131554 | epot = -218.432017549968 | etot = -174.962777828037 +166000 ekin = 24.0139008081603 | erot = 20.0731418226024 | epot = -219.005861365541 | etot = -174.918818734778 +167000 ekin = 24.0624950654638 | erot = 20.9748981844942 | epot = -219.683607499488 | etot = -174.64621424953 +168000 ekin = 23.9376600547935 | erot = 20.1285243447132 | epot = -220.420457921599 | etot = -176.354273522093 +169000 ekin = 23.5298927322548 | erot = 20.2068282573737 | epot = -221.313567545343 | etot = -177.576846555714 +170000 ekin = 23.7768907445282 | erot = 21.2771123646888 | epot = -222.337207228985 | etot = -177.283204119768 +171000 ekin = 24.1370595671943 | erot = 23.097407978718 | epot = -223.5506470736 | etot = -176.316179527688 +172000 ekin = 24.4668786543479 | erot = 25.3209673144829 | epot = -224.697775116656 | etot = -174.909929147825 +173000 ekin = 24.6123421907483 | erot = 25.55710330111 | epot = -225.927114756503 | etot = -175.757669264645 +174000 ekin = 24.1184603587473 | erot = 26.344734075088 | epot = -227.192870039681 | etot = -176.729675605846 +175000 ekin = 24.6198790665726 | erot = 26.2179225737243 | epot = -228.430613666214 | etot = -177.592812025917 +176000 ekin = 24.6885745323025 | erot = 25.3760086033795 | epot = -229.590489142521 | etot = -179.525906006839 +177000 ekin = 25.8487289680921 | erot = 27.3473459150405 | epot = -230.512099208118 | etot = -177.316024324985 +178000 ekin = 25.7936599135358 | erot = 26.8557059905942 | epot = -231.146460411413 | etot = -178.497094507283 +179000 ekin = 26.1888961667669 | erot = 29.1002089068839 | epot = -231.411675557269 | etot = -176.122570483618 +180000 ekin = 26.0135600090731 | erot = 27.5817576880658 | epot = -231.273797896987 | etot = -177.678480199848 +181000 ekin = 26.2264624864677 | erot = 25.4290614265803 | epot = -230.913442560937 | etot = -179.257918647889 +182000 ekin = 26.1398552438982 | erot = 24.0809599689769 | epot = -230.511696027826 | etot = -180.290880814951 +183000 ekin = 26.1556145401761 | erot = 24.0766924985731 | epot = -229.818266971064 | etot = -179.585959932315 +184000 ekin = 27.3086871074633 | erot = 24.4288359228746 | epot = -228.839517782805 | etot = -177.101994752467 +185000 ekin = 27.4898787585441 | erot = 24.7938482452323 | epot = -227.666559851805 | etot = -175.382832848029 +186000 ekin = 27.3328782862148 | erot = 22.6658429472471 | epot = -226.350890551421 | etot = -176.352169317959 +187000 ekin = 26.7948174814632 | erot = 22.6470038181953 | epot = -225.081289232844 | etot = -175.639467933186 +188000 ekin = 27.8723845439341 | erot = 23.5234220005291 | epot = -223.908358510605 | etot = -172.512551966142 +189000 ekin = 28.1601880311353 | erot = 23.7261081823951 | epot = -222.800556775815 | etot = -170.914260562285 +190000 ekin = 28.0281791381836 | erot = 22.4495336007974 | epot = -221.746357664621 | etot = -171.26864492564 +191000 ekin = 28.3968994364094 | erot = 24.5513031073085 | epot = -220.887175628872 | etot = -167.938973085154 +192000 ekin = 27.7855852746761 | erot = 25.7678221031458 | epot = -220.147377425492 | etot = -166.59397004767 +193000 ekin = 27.0653969351198 | erot = 26.0797976416142 | epot = -219.448938305435 | etot = -166.303743728701 +194000 ekin = 26.591886956892 | erot = 27.2559987926336 | epot = -218.866818380032 | etot = -165.018932630506 +195000 ekin = 25.3875760139297 | erot = 30.4658402325932 | epot = -218.624921486327 | etot = -162.771505239804 +196000 ekin = 25.2698426080245 | erot = 29.5251795522301 | epot = -218.561614102179 | etot = -163.766591941925 +197000 ekin = 24.2903229144824 | erot = 31.8288244412473 | epot = -218.729796870422 | etot = -162.610649514693 +198000 ekin = 23.7276722827683 | erot = 32.0454149389688 | epot = -218.941804941586 | etot = -163.168717719849 +199000 ekin = 23.8463467560116 | erot = 31.965616978649 | epot = -219.185182684789 | etot = -163.373218950129 +200000 ekin = 23.3466100334222 | erot = 29.1399528434376 | epot = -219.23796368071 | etot = -166.75140080385 +201000 ekin = 22.7487917233094 | erot = 25.7244975420237 | epot = -219.090866114478 | etot = -170.617576849145 +202000 ekin = 22.1721332597989 | erot = 26.1511956277664 | epot = -218.778552074906 | etot = -170.455223187341 +203000 ekin = 21.7181344250325 | erot = 26.0871722320545 | epot = -218.390435495582 | etot = -170.585128838495 +204000 ekin = 21.0376564690026 | erot = 25.6226947809704 | epot = -218.05720217283 | etot = -171.396850922857 +205000 ekin = 20.7302702694838 | erot = 24.1599304176471 | epot = -217.801704730261 | etot = -172.91150404313 +206000 ekin = 21.3382716889647 | erot = 25.5578466968796 | epot = -217.705513220694 | etot = -170.80939483485 +207000 ekin = 21.929943769803 | erot = 24.3043622352602 | epot = -217.500606803152 | etot = -171.266300798088 +208000 ekin = 22.3703602648222 | erot = 23.8138985281345 | epot = -217.448247660947 | etot = -171.263988867991 +209000 ekin = 22.8322135815925 | erot = 24.3154754235774 | epot = -217.780621512497 | etot = -170.632932507327 +210000 ekin = 23.531458296701 | erot = 24.1781224892903 | epot = -218.426497805566 | etot = -170.716917019575 +211000 ekin = 24.3108042780204 | erot = 23.8117896585318 | epot = -219.237721464183 | etot = -171.115127527631 +212000 ekin = 25.5498843003363 | erot = 26.3148102829016 | epot = -220.148368449074 | etot = -168.283673865837 +213000 ekin = 26.7904826379273 | erot = 27.2908991135753 | epot = -221.046804647224 | etot = -166.965422895721 +214000 ekin = 27.9221149858574 | erot = 28.825031948947 | epot = -222.018023522183 | etot = -165.270876587378 +215000 ekin = 29.7060783522062 | erot = 26.6259095075768 | epot = -223.029189042779 | etot = -166.697201182996 +216000 ekin = 30.8166996672947 | erot = 27.4426017797676 | epot = -223.860903452266 | etot = -165.601602005203 +217000 ekin = 32.1062758748256 | erot = 28.480190382591 | epot = -224.420307416779 | etot = -163.833841159362 +218000 ekin = 34.0231354353329 | erot = 28.0396432492363 | epot = -224.762754873132 | etot = -162.699976188563 +219000 ekin = 35.0935147430151 | erot = 27.3420247123898 | epot = -224.844267242182 | etot = -162.408727786777 +220000 ekin = 36.6903483012276 | erot = 26.4046555014058 | epot = -224.674345925857 | etot = -161.579342123224 +221000 ekin = 37.0162358447748 | erot = 27.0644284813825 | epot = -224.294474180674 | etot = -160.213809854517 +222000 ekin = 37.2286352786866 | erot = 29.6452455867393 | epot = -223.646643282534 | etot = -156.772762417109 +223000 ekin = 37.1371706719775 | erot = 29.0338627066246 | epot = -223.02426705627 | etot = -156.853233677668 +224000 ekin = 37.7973687387399 | erot = 29.5349839686757 | epot = -222.452854546985 | etot = -155.120501839569 +225000 ekin = 37.8069973966967 | erot = 29.6422173132561 | epot = -221.948475640134 | etot = -154.499260930181 +226000 ekin = 37.3773991674874 | erot = 28.09605253081 | epot = -221.560990142565 | etot = -156.087538444267 +227000 ekin = 37.527755930331 | erot = 27.6808541221468 | epot = -221.483330512065 | etot = -156.274720459587 +228000 ekin = 38.4470067960778 | erot = 27.8146638288223 | epot = -221.276464510559 | etot = -155.014793885659 +229000 ekin = 39.1836147193506 | erot = 25.70095638706 | epot = -220.76463229751 | etot = -155.880061191099 +230000 ekin = 38.098964797451 | erot = 24.8377609072553 | epot = -219.990046626182 | etot = -157.053320921476 +231000 ekin = 36.1669798709402 | erot = 24.8108260069157 | epot = -219.186001203482 | etot = -158.208195325626 +232000 ekin = 36.2198119684192 | erot = 23.4065079338759 | epot = -218.360141683673 | etot = -158.733821781378 +233000 ekin = 34.9532458569289 | erot = 23.2139515607483 | epot = -217.384236817587 | etot = -159.21703939991 +234000 ekin = 33.7585177506638 | erot = 23.2139271576215 | epot = -216.590184561824 | etot = -159.617739653539 +235000 ekin = 32.5335134532386 | erot = 20.9776329357582 | epot = -215.733671699105 | etot = -162.222525310108 +236000 ekin = 31.2185234875872 | erot = 19.9753628972515 | epot = -214.975828378577 | etot = -163.781941993739 +237000 ekin = 30.4570685291383 | erot = 20.3543664256712 | epot = -214.499912868784 | etot = -163.688477913975 +238000 ekin = 30.2614586325617 | erot = 21.1886832898794 | epot = -214.361693708507 | etot = -162.911551786066 +239000 ekin = 30.4636237840023 | erot = 21.5186095678481 | epot = -214.441235319161 | etot = -162.459001967311 +240000 ekin = 30.1210218817714 | erot = 22.9784100820642 | epot = -214.858237469049 | etot = -161.758805505214 +241000 ekin = 30.3658666076425 | erot = 21.7261951348677 | epot = -215.434563747826 | etot = -163.342502005316 +242000 ekin = 31.3867694338899 | erot = 23.9153977300584 | epot = -216.072635834797 | etot = -160.770468670849 +243000 ekin = 31.1900708118743 | erot = 26.6273701728334 | epot = -216.694600313578 | etot = -158.877159328871 +244000 ekin = 31.1564882281032 | erot = 25.7058049551927 | epot = -217.265423330916 | etot = -160.40313014762 +245000 ekin = 32.4795705887834 | erot = 24.8995064535899 | epot = -217.720460688445 | etot = -160.341383646071 +246000 ekin = 32.872022647284 | erot = 22.333159106545 | epot = -218.061658138483 | etot = -162.856476384654 +247000 ekin = 33.4284260628809 | erot = 24.7591927551794 | epot = -218.263367004162 | etot = -160.075748186102 +248000 ekin = 32.4614988934282 | erot = 23.8539156460749 | epot = -218.302805394426 | etot = -161.987390854923 +249000 ekin = 32.1756176499451 | erot = 23.8767681339002 | epot = -218.304065910381 | etot = -162.251680126536 +250000 ekin = 32.2198888158387 | erot = 22.8375122406138 | epot = -218.144356419904 | etot = -163.086955363451 +251000 ekin = 32.3333741154669 | erot = 22.2973676925259 | epot = -217.820854022814 | etot = -163.190112214821 +252000 ekin = 32.6075392448557 | erot = 23.4769293692233 | epot = -217.429569515478 | etot = -161.345100901399 +253000 ekin = 32.4971688738337 | erot = 24.3030528043931 | epot = -216.984279947662 | etot = -160.184058269435 +254000 ekin = 31.8923138747249 | erot = 24.1415429248736 | epot = -216.529032269096 | etot = -160.495175469498 +255000 ekin = 31.4024206135883 | erot = 23.8129962675095 | epot = -216.108885088425 | etot = -160.893468207327 +256000 ekin = 31.4668964539727 | erot = 25.1555403914743 | epot = -215.777158729505 | etot = -159.154721884058 +257000 ekin = 30.1578271181182 | erot = 25.2224232604804 | epot = -215.398717214095 | etot = -160.018466835496 +258000 ekin = 30.052285311838 | erot = 25.7673281945382 | epot = -215.003795923615 | etot = -159.184182417239 +259000 ekin = 28.790005223663 | erot = 25.9071617879885 | epot = -214.672294871174 | etot = -159.975127859522 +260000 ekin = 28.824260164679 | erot = 25.3762394651934 | epot = -214.438705752551 | etot = -160.238206122679 +261000 ekin = 28.4516249893281 | erot = 24.3935835063456 | epot = -214.056107967132 | etot = -161.210899471458 +262000 ekin = 27.8087703289653 | erot = 22.2360995417882 | epot = -213.52238610892 | etot = -163.477516238166 +263000 ekin = 27.2988805169285 | erot = 22.3316425638774 | epot = -213.209725671803 | etot = -163.579202590997 +264000 ekin = 27.7705600653735 | erot = 23.2743633836993 | epot = -213.047162146333 | etot = -162.00223869726 +265000 ekin = 27.8709800491321 | erot = 23.5211350737156 | epot = -212.86511367636 | etot = -161.472998553512 +266000 ekin = 27.9918135619683 | erot = 23.7232253135648 | epot = -212.641590093523 | etot = -160.92655121799 +267000 ekin = 28.5234357395516 | erot = 24.0561346062967 | epot = -212.474716645669 | etot = -159.895146299821 +268000 ekin = 28.870687215238 | erot = 23.8306167734046 | epot = -212.508203135534 | etot = -159.806899146891 +269000 ekin = 29.2607991052743 | erot = 24.1133194421955 | epot = -212.537028623626 | etot = -159.162910076156 +270000 ekin = 28.5296269979822 | erot = 25.8732554655093 | epot = -212.31029476064 | etot = -157.907412297149 +271000 ekin = 28.9212541346642 | erot = 22.4473820635914 | epot = -212.324230216607 | etot = -160.955594018351 +272000 ekin = 29.6765055230995 | erot = 25.0261431612911 | epot = -212.625998104986 | etot = -157.923349420595 +273000 ekin = 29.7746844908601 | erot = 24.8432699221532 | epot = -212.915298586345 | etot = -158.297344173332 +274000 ekin = 29.9742743190805 | erot = 24.1999136810544 | epot = -213.041688653029 | etot = -158.867500652894 +275000 ekin = 29.5940338177725 | erot = 25.4819616152138 | epot = -213.067492330014 | etot = -157.991496897028 +276000 ekin = 30.2832320515794 | erot = 24.0723230457662 | epot = -213.253118366949 | etot = -158.897563269603 +277000 ekin = 30.4700966177081 | erot = 23.2212292830064 | epot = -213.621019589182 | etot = -159.929693688468 +278000 ekin = 30.67056507496 | erot = 24.4631770981652 | epot = -214.132222700305 | etot = -158.99848052718 +279000 ekin = 30.6357169264609 | erot = 19.8864866789268 | epot = -214.377025145056 | etot = -163.854821539669 +280000 ekin = 30.6259905609972 | erot = 18.665780487499 | epot = -214.4335387873 | etot = -165.141767738804 +281000 ekin = 30.5241190789795 | erot = 17.9408431561163 | epot = -214.446974019773 | etot = -165.982011784677 +282000 ekin = 30.2531856243418 | erot = 16.5789274482122 | epot = -214.432453220479 | etot = -167.600340147925 +283000 ekin = 29.4314819022737 | erot = 14.9978652258759 | epot = -214.684414044695 | etot = -170.255066916545 +284000 ekin = 30.4463102919895 | erot = 13.9713280303416 | epot = -215.084928089016 | etot = -170.667289766685 +285000 ekin = 31.0787017394374 | erot = 14.4465786715638 | epot = -215.631231905545 | etot = -170.105951494544 +286000 ekin = 31.1520316133396 | erot = 14.4930799914547 | epot = -216.300770408183 | etot = -170.655658803388 +287000 ekin = 32.351781766203 | erot = 16.6989745946407 | epot = -216.963878558876 | etot = -167.913122198032 +288000 ekin = 33.005541771032 | erot = 18.134215920469 | epot = -217.673454635531 | etot = -166.53369694403 +289000 ekin = 31.8618589209554 | erot = 18.4772719583004 | epot = -218.379723064086 | etot = -168.04059218483 +290000 ekin = 31.8344575426835 | erot = 19.7422352431296 | epot = -219.065973771903 | etot = -167.48928098609 +291000 ekin = 31.9518185930539 | erot = 20.621627266815 | epot = -219.570480405878 | etot = -166.997034546009 +292000 ekin = 32.6439243188648 | erot = 22.5302835108441 | epot = -219.892967757819 | etot = -164.71875992811 +293000 ekin = 31.4829450686937 | erot = 21.3316743728505 | epot = -219.958047969435 | etot = -167.143428527891 +294000 ekin = 31.6375180782201 | erot = 21.238624328018 | epot = -219.885582904306 | etot = -167.009440498068 +295000 ekin = 31.0253762184145 | erot = 22.4882784169501 | epot = -219.814823672917 | etot = -166.301169037553 +296000 ekin = 30.8124492018732 | erot = 21.713403837488 | epot = -219.710246306785 | etot = -167.184393267424 +297000 ekin = 30.6962957393053 | erot = 21.2387002912486 | epot = -219.446213938046 | etot = -167.511217907492 +298000 ekin = 30.2751045254072 | erot = 21.2588516620972 | epot = -219.069662492538 | etot = -167.535706305033 +299000 ekin = 30.2654549878554 | erot = 19.9050587659481 | epot = -218.83938043646 | etot = -168.668866682656 +300000 ekin = 30.0162960943798 | erot = 22.3467328364631 | epot = -218.595337871123 | etot = -166.232308940281 +301000 ekin = 29.6491535845194 | erot = 19.8418961043971 | epot = -218.642810229095 | etot = -169.151760540178 +302000 ekin = 29.8744151298851 | erot = 18.1734214421702 | epot = -218.872367696606 | etot = -170.824531124551 +303000 ekin = 30.5896376432356 | erot = 18.3628979719825 | epot = -219.385303830194 | etot = -170.432768214976 +304000 ekin = 30.8134874190764 | erot = 19.9151431938305 | epot = -220.085697355968 | etot = -169.357066743061 +305000 ekin = 31.2099214170774 | erot = 20.6624279502763 | epot = -220.87374787482 | etot = -169.001398507466 +306000 ekin = 31.5379241870259 | erot = 21.2324529548628 | epot = -221.686063335012 | etot = -168.915686193123 +307000 ekin = 32.2075616004244 | erot = 23.1042657052719 | epot = -222.42594670972 | etot = -167.114119404023 +308000 ekin = 32.5982898681942 | erot = 23.3642432119933 | epot = -222.922692953037 | etot = -166.96015987285 +309000 ekin = 32.4315134575481 | erot = 23.8633076366207 | epot = -223.184000926484 | etot = -166.889179832315 +310000 ekin = 32.1158150633277 | erot = 23.3576385972236 | epot = -223.437543256612 | etot = -167.964089596061 +311000 ekin = 33.0748530306084 | erot = 23.7247742792265 | epot = -223.800381213498 | etot = -167.000753903663 +312000 ekin = 34.0642489795215 | erot = 24.4005553104056 | epot = -224.015053783926 | etot = -165.550249493999 +313000 ekin = 33.3941820316022 | erot = 22.8657808322912 | epot = -224.224694496321 | etot = -167.964731632427 +314000 ekin = 32.8831430452506 | erot = 22.3521386618945 | epot = -224.328814014534 | etot = -169.093532307389 +315000 ekin = 32.6439304562237 | erot = 24.3395053721963 | epot = -224.403018580942 | etot = -167.419582752522 +316000 ekin = 32.5730201874399 | erot = 25.8715269487792 | epot = -224.429728916574 | etot = -165.985181780355 +317000 ekin = 31.691345936356 | erot = 27.6427411551856 | epot = -224.240735797652 | etot = -164.90664870611 +318000 ekin = 31.1651843502561 | erot = 26.792649242559 | epot = -223.979858021812 | etot = -166.022024428997 +319000 ekin = 31.7256674778549 | erot = 23.8408589889958 | epot = -223.590556061656 | etot = -168.024029594805 +320000 ekin = 31.7060827776545 | erot = 26.4684067579431 | epot = -223.249262306441 | etot = -165.074772770843 +321000 ekin = 31.6031237667453 | erot = 27.4509881705089 | epot = -223.147476089125 | etot = -164.093364151871 +322000 ekin = 30.3481482285902 | erot = 27.7216584811217 | epot = -222.937601855219 | etot = -164.867795145507 +323000 ekin = 29.3228062491828 | erot = 29.7362160481481 | epot = -222.700827695669 | etot = -163.641805398338 +324000 ekin = 30.0900580978278 | erot = 28.3009812560174 | epot = -222.702754485984 | etot = -164.311715132138 +325000 ekin = 28.9724465195176 | erot = 31.4194498954201 | epot = -222.678079364986 | etot = -162.286182950048 +326000 ekin = 29.6807119193739 | erot = 29.8368278955146 | epot = -222.408655317023 | etot = -162.891115502134 +327000 ekin = 30.1649693984999 | erot = 27.5646417986177 | epot = -222.067063198242 | etot = -164.337452001125 +328000 ekin = 30.3408094046572 | erot = 26.5580828070968 | epot = -221.711839024904 | etot = -164.81294681315 +329000 ekin = 29.8995896328213 | erot = 24.6642798907952 | epot = -221.317020601826 | etot = -166.753151078209 +330000 ekin = 29.1001168093683 | erot = 27.3082067727852 | epot = -221.023371065897 | etot = -164.615047483743 +331000 ekin = 29.3349918490581 | erot = 27.5476077161585 | epot = -220.672722242025 | etot = -163.790122676808 +332000 ekin = 29.5801979725688 | erot = 27.2721545786742 | epot = -220.153700211885 | etot = -163.301347660642 +333000 ekin = 28.8256885894683 | erot = 28.4593129139449 | epot = -219.338463478995 | etot = -162.053461975582 +334000 ekin = 29.6068579849397 | erot = 28.2610782505578 | epot = -218.379292922818 | etot = -160.511356687321 +335000 ekin = 29.1933888055502 | erot = 24.4887025724561 | epot = -217.4599543906 | etot = -163.777863012594 +336000 ekin = 30.3071264565402 | erot = 24.6669652156945 | epot = -216.60775546459 | etot = -161.633663792355 +337000 ekin = 30.1138123587914 | erot = 23.8810939282739 | epot = -215.898081222498 | etot = -161.903174935432 +338000 ekin = 30.3467366262656 | erot = 22.5089541109543 | epot = -215.413223769271 | etot = -162.557533032051 +339000 ekin = 29.2241742025094 | erot = 22.9493211875938 | epot = -215.161328851956 | etot = -162.987833461853 +340000 ekin = 30.5171940243424 | erot = 22.1230395830795 | epot = -215.211023569382 | etot = -162.57078996196 +341000 ekin = 30.2990451747942 | erot = 22.0969746780876 | epot = -215.550935218903 | etot = -163.154915366021 +342000 ekin = 30.4576471953255 | erot = 22.8638016940834 | epot = -216.001360002558 | etot = -162.679911113149 +343000 ekin = 30.5621281016439 | erot = 24.4583122950448 | epot = -215.621289056559 | etot = -160.60084865987 +344000 ekin = 32.4519608541283 | erot = 28.5755206655114 | epot = -217.653133425583 | etot = -156.625651905943 +345000 ekin = 31.64186545717 | erot = 32.3842692970166 | epot = -218.708632568144 | etot = -154.682497813957 +346000 ekin = 31.9511111644616 | erot = 30.5483257685665 | epot = -219.014511159579 | etot = -156.515074226551 +347000 ekin = 30.7638178773701 | erot = 27.010357983763 | epot = -218.824845563665 | etot = -161.050669702532 +348000 ekin = 29.6838704731132 | erot = 24.9056867476275 | epot = -218.325871696026 | etot = -163.736314475285 +349000 ekin = 28.9550895574073 | erot = 28.1956349832957 | epot = -217.605556361012 | etot = -160.454831820309 +350000 ekin = 27.8908728899355 | erot = 27.4303776928326 | epot = -216.700972313945 | etot = -161.379721731177 +351000 ekin = 27.2743250159904 | erot = 29.1647807029794 | epot = -215.665223366206 | etot = -159.226117647236 +352000 ekin = 26.9616211386809 | erot = 30.6797251227193 | epot = -214.694539908538 | etot = -157.053193647138 +353000 ekin = 27.348832713772 | erot = 29.6015507795374 | epot = -213.896099461977 | etot = -156.945715968668 +354000 ekin = 26.1507956829831 | erot = 30.7563048879842 | epot = -213.372078199846 | etot = -156.464977628878 +355000 ekin = 25.6190603614018 | erot = 32.5689348009866 | epot = -213.269655859313 | etot = -155.081660696925 +356000 ekin = 25.3669997880113 | erot = 31.0472983763093 | epot = -213.450675449262 | etot = -157.036377284941 +357000 ekin = 25.312758671354 | erot = 31.8479342344932 | epot = -213.695546912804 | etot = -156.534854006956 +358000 ekin = 26.0187679198773 | erot = 31.9758685586405 | epot = -214.009662837489 | etot = -156.015026358971 +359000 ekin = 26.5607225985322 | erot = 29.9396653432688 | epot = -214.192283973959 | etot = -157.691896032158 +360000 ekin = 26.5902994062844 | erot = 25.9943052658055 | epot = -214.124414590833 | etot = -161.539809918743 +361000 ekin = 26.4813018415084 | erot = 24.2616769392684 | epot = -213.85398393885 | etot = -163.111005158073 +362000 ekin = 26.5033314195901 | erot = 26.0990581372781 | epot = -213.545462747037 | etot = -160.943073190169 +363000 ekin = 27.1571133077625 | erot = 25.5067564699878 | epot = -213.334127657296 | etot = -160.670257879545 +364000 ekin = 27.887930595824 | erot = 23.9887993938849 | epot = -212.852508852937 | etot = -160.975778863229 +365000 ekin = 27.967758403039 | erot = 20.854424772872 | epot = -212.290084332197 | etot = -163.467901156286 +366000 ekin = 27.0060927016748 | erot = 20.9170666829011 | epot = -211.843808452849 | etot = -163.920649068273 +367000 ekin = 26.6039768958553 | erot = 23.5699590216425 | epot = -211.557557482102 | etot = -161.383621564604 +368000 ekin = 26.1143377810244 | erot = 24.5362401721805 | epot = -211.384448343648 | etot = -160.733870390443 +369000 ekin = 25.8118104643539 | erot = 22.5391701033533 | epot = -211.406298065096 | etot = -163.055317497389 +370000 ekin = 25.8673504840375 | erot = 22.7731029418705 | epot = -211.64775421813 | etot = -163.007300792222 +371000 ekin = 26.4562588492746 | erot = 23.9905423895665 | epot = -211.815727194594 | etot = -161.368925955753 +372000 ekin = 26.3200791949476 | erot = 22.7189248210943 | epot = -212.040306718402 | etot = -163.00130270236 +373000 ekin = 25.3755530875695 | erot = 25.0380776190232 | epot = -212.072031912698 | etot = -161.658401206106 +374000 ekin = 24.1185712423776 | erot = 25.2038789684849 | epot = -211.935098223519 | etot = -162.612648012656 +375000 ekin = 24.0684595712565 | erot = 23.8499797175989 | epot = -211.793395733322 | etot = -163.874956444466 +376000 ekin = 22.5016871580896 | erot = 25.6118197832101 | epot = -211.409769064352 | etot = -163.296262123053 +377000 ekin = 22.0986939181275 | erot = 24.7100299168742 | epot = -211.045176539028 | etot = -164.236452704026 +378000 ekin = 21.1684841682011 | erot = 25.5492888669468 | epot = -210.660306734319 | etot = -163.942533699171 +379000 ekin = 20.010673971417 | erot = 29.7040277439788 | epot = -210.244603948909 | etot = -160.529902233513 +380000 ekin = 18.6364568547605 | erot = 33.3248766383446 | epot = -210.07312332186 | etot = -158.111789828755 +381000 ekin = 19.1123943604215 | erot = 29.9128186030511 | epot = -210.121981236354 | etot = -161.096768272881 +382000 ekin = 18.488667416097 | erot = 30.6195763742908 | epot = -210.287398668517 | etot = -161.179154878129 +383000 ekin = 17.9867949709769 | erot = 30.4649216268247 | epot = -210.644012249165 | etot = -162.192295651363 +384000 ekin = 18.086653701317 | erot = 30.1682137046886 | epot = -211.454411912153 | etot = -163.199544506147 +385000 ekin = 17.9753010304936 | erot = 30.6444125095994 | epot = -212.324100690826 | etot = -163.704387150733 +386000 ekin = 17.7413668486357 | erot = 30.1012874369922 | epot = -213.259558577419 | etot = -165.416904291791 +387000 ekin = 18.2186784291797 | erot = 28.3029350222839 | epot = -214.13010996286 | etot = -167.608496511396 +388000 ekin = 19.292870919104 | erot = 29.2720917147751 | epot = -214.909679402132 | etot = -166.344716768253 +389000 ekin = 20.4945794932603 | erot = 28.0408016793114 | epot = -215.715111099094 | etot = -167.179729926522 +390000 ekin = 21.4293155611672 | erot = 27.6051655638294 | epot = -216.558290196654 | etot = -167.523809071658 +391000 ekin = 22.3503257992232 | erot = 27.4540127593509 | epot = -217.20378427697 | etot = -167.399445718396 +392000 ekin = 23.5932179843426 | erot = 27.1057144401021 | epot = -217.566275239839 | etot = -166.867342815394 +393000 ekin = 23.7557009876267 | erot = 26.6637680566362 | epot = -217.563756363461 | etot = -167.144287319198 +394000 ekin = 24.4865989987554 | erot = 23.220719991203 | epot = -217.316082883998 | etot = -169.608763894039 +395000 ekin = 24.7595946480364 | erot = 21.8918507069135 | epot = -216.949712698095 | etot = -170.298267343146 +396000 ekin = 24.982464352614 | erot = 22.3354930515494 | epot = -216.416874060901 | etot = -169.098916656738 +397000 ekin = 25.3000376061139 | erot = 18.3060350402966 | epot = -216.050469640324 | etot = -172.444396993914 +398000 ekin = 25.2861319964392 | erot = 20.4058007069709 | epot = -215.762453015488 | etot = -170.070520312078 +399000 ekin = 25.6910756014433 | erot = 17.2458372762693 | epot = -215.449363397805 | etot = -172.512450520093 +400000 ekin = 26.4568923302747 | erot = 20.1388849072962 | epot = -215.187132762528 | etot = -168.591355524957 +401000 ekin = 26.473671301154 | erot = 21.2374664754577 | epot = -215.079189181665 | etot = -167.368051405054 +402000 ekin = 26.9661026532044 | erot = 22.1166726988484 | epot = -215.024717195915 | etot = -165.941941843862 +403000 ekin = 27.3226322136654 | erot = 22.8394489464986 | epot = -214.937632585437 | etot = -164.775551425273 +404000 ekin = 27.8935295461376 | erot = 22.8817369521021 | epot = -214.928408259317 | etot = -164.153141761077 +405000 ekin = 27.9407970657418 | erot = 23.0166667876302 | epot = -215.070859098588 | etot = -164.113395245216 +406000 ekin = 27.8467131583262 | erot = 24.0920158980814 | epot = -215.21564472779 | etot = -163.276915671383 +407000 ekin = 28.1735323456276 | erot = 24.4127070079513 | epot = -215.337654426137 | etot = -162.751415072558 +408000 ekin = 28.0581746931196 | erot = 25.4097057702624 | epot = -215.286666631528 | etot = -161.818786168146 +409000 ekin = 28.4575477087421 | erot = 27.0137932992507 | epot = -215.176589089366 | etot = -159.705248081373 +410000 ekin = 29.085031171955 | erot = 22.9273639101281 | epot = -215.097105269705 | etot = -163.084710187621 +411000 ekin = 28.9671748142217 | erot = 21.8822014832413 | epot = -214.921613402608 | etot = -164.072237105145 +412000 ekin = 29.4064096216751 | erot = 22.5408195016054 | epot = -214.627366977766 | etot = -162.680137854486 +413000 ekin = 29.1673383998257 | erot = 22.321938064771 | epot = -214.45055434655 | etot = -162.961277881953 +414000 ekin = 29.0111563106279 | erot = 18.7948327919326 | epot = -214.508701808542 | etot = -166.702712705981 +415000 ekin = 29.2163525836019 | erot = 18.3535912788607 | epot = -214.674303958464 | etot = -167.104360096002 +416000 ekin = 29.3094098198563 | erot = 17.6709040312385 | epot = -214.87605897502 | etot = -167.895745123926 +417000 ekin = 29.3855401131447 | erot = 16.4805818891855 | epot = -215.210819648773 | etot = -169.344697646443 +418000 ekin = 30.2763385538192 | erot = 20.6340456010144 | epot = -215.816567102338 | etot = -164.906182947505 +419000 ekin = 31.2702871079484 | erot = 21.0558998076069 | epot = -216.353762857211 | etot = -164.027575941656 +420000 ekin = 31.1928990244873 | erot = 23.8599837907919 | epot = -216.890403955335 | etot = -161.837521140056 +421000 ekin = 31.5456444237668 | erot = 23.2548532394917 | epot = -217.344973044312 | etot = -162.544475381054 +422000 ekin = 31.595330248126 | erot = 24.1129799902568 | epot = -217.646733756815 | etot = -161.938423518432 +423000 ekin = 30.3263575817443 | erot = 24.7757808957598 | epot = -217.691567202219 | etot = -162.589428724715 +424000 ekin = 29.6227184353682 | erot = 26.8551354763864 | epot = -217.49353393768 | etot = -161.015680025925 +425000 ekin = 29.5897090928897 | erot = 26.5787069615055 | epot = -217.189735948055 | etot = -161.02131989366 +426000 ekin = 28.3811287852246 | erot = 26.0477945184346 | epot = -216.709754303037 | etot = -162.280830999377 +427000 ekin = 27.7967079006065 | erot = 25.8148017215667 | epot = -215.916318594378 | etot = -162.304808972205 +428000 ekin = 27.0564125148368 | erot = 24.2254396851756 | epot = -214.786030457606 | etot = -163.504178257594 +429000 ekin = 26.4009850387513 | erot = 25.2739282576038 | epot = -213.377238447454 | etot = -161.702325151099 +430000 ekin = 25.8966083026098 | erot = 25.0007234317203 | epot = -211.870124789713 | etot = -160.972793055383 +431000 ekin = 24.7984133581247 | erot = 23.6811925425768 | epot = -210.204391421479 | etot = -161.724785520777 +432000 ekin = 24.5987744680211 | erot = 21.4763884246366 | epot = -208.534970052743 | etot = -162.459807160085 +433000 ekin = 22.9801023558261 | erot = 20.5753920602906 | epot = -207.012668945877 | etot = -163.457174529761 +434000 ekin = 21.7283926559211 | erot = 20.7827792983396 | epot = -205.743779917972 | etot = -163.232607963712 +435000 ekin = 20.6245427682379 | erot = 23.3682934466507 | epot = -204.585339785363 | etot = -160.592503570474 +436000 ekin = 19.7010843166892 | erot = 22.7947216751232 | epot = -203.673192464633 | etot = -161.17738647282 +437000 ekin = 18.8171368139259 | erot = 25.8230091867142 | epot = -202.902988849489 | etot = -158.262842848849 +438000 ekin = 18.5857719223376 | erot = 23.8018783969198 | epot = -202.347858231407 | etot = -159.96020791215 +439000 ekin = 18.4671140963778 | erot = 20.8474712254561 | epot = -202.040176117765 | etot = -162.725590795931 +440000 ekin = 18.7081908968736 | erot = 21.8456146936514 | epot = -202.119006954422 | etot = -161.565201363897 +441000 ekin = 19.1502196807364 | erot = 22.8429897393171 | epot = -202.649140947654 | etot = -160.655931527601 +442000 ekin = 19.6976623491702 | erot = 23.833532038064 | epot = -203.432766723882 | etot = -159.901572336648 +443000 ekin = 20.2692385782964 | erot = 23.174529180215 | epot = -204.244337936897 | etot = -160.800570178386 +444000 ekin = 19.6594548157619 | erot = 25.8570487147508 | epot = -204.964941783042 | etot = -159.448438252529 +445000 ekin = 20.0159531993039 | erot = 25.4583870830884 | epot = -205.887229192997 | etot = -160.412888910605 +446000 ekin = 20.9430057952113 | erot = 27.6789597381082 | epot = -206.884522007063 | etot = -158.262556473743 +447000 ekin = 21.5434157008284 | erot = 26.3367064953282 | epot = -207.875777090658 | etot = -159.995654894502 +448000 ekin = 21.3493130668634 | erot = 28.7124847307391 | epot = -208.826609271652 | etot = -158.76481147405 +449000 ekin = 21.4147217526733 | erot = 30.2712153847118 | epot = -209.889081936843 | etot = -158.203144799458 +450000 ekin = 22.9537180151663 | erot = 30.7913406967762 | epot = -211.045040894093 | etot = -157.29998218215 +451000 ekin = 24.0701784584903 | erot = 33.2662973441661 | epot = -212.037901576699 | etot = -154.701425774043 +452000 ekin = 24.9326594408497 | erot = 33.1807983552873 | epot = -213.020928110261 | etot = -154.907470314124 +453000 ekin = 25.9026870743818 | erot = 29.9694393741095 | epot = -213.918112791264 | etot = -158.045986342772 +454000 ekin = 25.6267674636379 | erot = 30.3094040078412 | epot = -214.751677160517 | etot = -158.815505689038 +455000 ekin = 25.8835420243565 | erot = 31.0348607020646 | epot = -215.515256607227 | etot = -158.596853880806 +456000 ekin = 26.5079598183216 | erot = 31.1273555306477 | epot = -216.246152804127 | etot = -158.610837455158 +457000 ekin = 27.4443036582482 | erot = 29.8343750435819 | epot = -216.811984874468 | etot = -159.533306172638 +458000 ekin = 26.9310118911977 | erot = 27.7201727649044 | epot = -216.756924658081 | etot = -162.105740001979 +459000 ekin = 27.9109641832173 | erot = 25.6787961230286 | epot = -217.297816399931 | etot = -163.708056093685 +460000 ekin = 27.9601360034299 | erot = 25.3252752047677 | epot = -217.967018926065 | etot = -164.681607717868 +461000 ekin = 27.0745859502303 | erot = 25.5847145566425 | epot = -217.810130302685 | etot = -165.150829795813 +462000 ekin = 26.7487951031419 | erot = 24.980711595531 | epot = -217.697766754625 | etot = -165.968260055952 +463000 ekin = 26.0732441338559 | erot = 28.153686894781 | epot = -217.358666684053 | etot = -163.131735655416 +464000 ekin = 26.0396949919171 | erot = 25.8416381117693 | epot = -216.944940451188 | etot = -165.063607347501 +465000 ekin = 25.3226575272321 | erot = 24.0325554854213 | epot = -216.354701601293 | etot = -166.99948858864 +466000 ekin = 24.1231672777327 | erot = 24.4307976004896 | epot = -215.565164328178 | etot = -167.011199449956 +467000 ekin = 23.8540709231575 | erot = 22.124846509072 | epot = -214.920239098285 | etot = -168.941321666055 +468000 ekin = 22.565597367876 | erot = 22.7691054272285 | epot = -214.530469865182 | etot = -169.195767070077 +469000 ekin = 22.2713028791399 | erot = 22.2113409900692 | epot = -214.270807992981 | etot = -169.788164123772 +470000 ekin = 22.4851427578562 | erot = 21.4377178321587 | epot = -214.468076008404 | etot = -170.545215418389 +471000 ekin = 22.1823272554268 | erot = 20.278257170788 | epot = -214.941978893437 | etot = -172.481394467223 +472000 ekin = 21.8731320005381 | erot = 19.0138763043457 | epot = -215.549112362977 | etot = -174.662104058093 +473000 ekin = 20.8777093211568 | erot = 22.4202421701947 | epot = -216.333540945248 | etot = -173.035589453897 +474000 ekin = 21.4845461241046 | erot = 21.5552254985163 | epot = -217.149747427618 | etot = -174.109975804997 +475000 ekin = 21.8424250616637 | erot = 22.343637585153 | epot = -218.003692733599 | etot = -173.817630086783 +476000 ekin = 23.3926359095999 | erot = 23.4769825817391 | epot = -218.918478361235 | etot = -172.048859869896 +477000 ekin = 23.53084242551 | erot = 22.2301883973586 | epot = -219.644035844548 | etot = -173.88300502168 +478000 ekin = 23.6068262804286 | erot = 20.4526014426457 | epot = -220.193888919509 | etot = -176.134461196435 +479000 ekin = 23.4875352763514 | erot = 19.3184155065279 | epot = -220.738674570528 | etot = -177.932723787649 +480000 ekin = 23.0717855202954 | erot = 21.8892004951702 | epot = -221.304242068401 | etot = -176.343256052935 +481000 ekin = 22.3550858352525 | erot = 23.0423486541001 | epot = -221.663877016894 | etot = -176.266442527541 +482000 ekin = 21.9864848364329 | erot = 22.7363916127196 | epot = -221.683762589876 | etot = -176.960886140723 +483000 ekin = 22.6106924731206 | erot = 24.0428223649866 | epot = -221.59708966704 | etot = -174.943574828933 +484000 ekin = 22.5076589696515 | erot = 23.4557074572132 | epot = -221.540386505083 | etot = -175.577020078218 +485000 ekin = 22.6452014843636 | erot = 21.762451203069 | epot = -221.380979387409 | etot = -176.973326699976 +486000 ekin = 22.8884924315959 | erot = 22.3107890975159 | epot = -221.108997132445 | etot = -175.909715603333 +487000 ekin = 22.9971918001234 | erot = 24.3833170218936 | epot = -220.71103827305 | etot = -173.330529451033 +488000 ekin = 22.1533984482818 | erot = 25.7281535841679 | epot = -220.122813937115 | etot = -172.241261904665 +489000 ekin = 22.4515755615887 | erot = 25.0522662107032 | epot = -219.719249535127 | etot = -172.215407762835 +490000 ekin = 22.9547894223432 | erot = 24.517779033553 | epot = -219.418606998125 | etot = -171.946038542229 +491000 ekin = 23.5816418799849 | erot = 22.753839355928 | epot = -218.924118670106 | etot = -172.588637434193 +492000 ekin = 23.8823445747864 | erot = 21.2184779917221 | epot = -218.227735715369 | etot = -173.126913148861 +493000 ekin = 24.3448959898337 | erot = 21.8115598709523 | epot = -217.334509642487 | etot = -171.178053781701 +494000 ekin = 24.4320819054026 | erot = 22.5752180720098 | epot = -216.473641638612 | etot = -169.466341661199 +495000 ekin = 24.3755841384379 | erot = 23.9444067518822 | epot = -215.609878516645 | etot = -167.289887626325 +496000 ekin = 24.8598166549303 | erot = 21.4239924353219 | epot = -214.945231394708 | etot = -168.661422304456 +497000 ekin = 25.2448003736739 | erot = 20.8176798090042 | epot = -214.387561750013 | etot = -168.325081567335 +498000 ekin = 26.5693421635397 | erot = 20.5035803503483 | epot = -214.015978269251 | etot = -166.943055755363 +499000 ekin = 26.7852769961491 | erot = 19.5435940700116 | epot = -213.683959917476 | etot = -167.355088851315 +500000 ekin = 27.535057693355 | erot = 18.705068833847 | epot = -213.607739162636 | etot = -167.367612635434 +501000 ekin = 28.3213060130359 | erot = 17.8116944886089 | epot = -213.67740185523 | etot = -167.544401353585 +502000 ekin = 28.7521713272079 | erot = 18.0095076993248 | epot = -213.852896101639 | etot = -167.091217075106 +503000 ekin = 29.5029581283875 | erot = 18.909099125371 | epot = -214.062334972754 | etot = -165.650277718996 +504000 ekin = 30.3217459607846 | erot = 18.7844890901023 | epot = -214.319342764931 | etot = -165.213107714044 +505000 ekin = 30.1578277397036 | erot = 19.4319341441026 | epot = -214.415908521801 | etot = -164.826146637995 +506000 ekin = 29.209747070706 | erot = 19.026940448028 | epot = -214.633852668846 | etot = -166.397165150112 +507000 ekin = 29.642495894677 | erot = 19.5492883197655 | epot = -214.855190806251 | etot = -165.663406591808 +508000 ekin = 28.5340625040779 | erot = 21.9407235369196 | epot = -215.063369427087 | etot = -164.588583386089 +509000 ekin = 27.8112749390816 | erot = 22.7669227870046 | epot = -215.189489573915 | etot = -164.611291847828 +510000 ekin = 27.8718580299492 | erot = 22.1925267160587 | epot = -215.43076040814 | etot = -165.366375662132 +511000 ekin = 27.5420550600504 | erot = 21.1930166573984 | epot = -215.661435095053 | etot = -166.926363377604 +512000 ekin = 28.0922073127214 | erot = 21.705529509828 | epot = -215.786982318953 | etot = -165.989245496404 +513000 ekin = 28.4464077185633 | erot = 21.5872391817044 | epot = -216.013997388439 | etot = -165.980350488171 +514000 ekin = 28.6738400915053 | erot = 22.761394528105 | epot = -216.375218054325 | etot = -164.939983434714 +515000 ekin = 28.4988335118868 | erot = 21.0723384938813 | epot = -216.772216081264 | etot = -167.201044075496 +516000 ekin = 28.2431215529153 | erot = 22.5108174537502 | epot = -217.625419460918 | etot = -166.871480454252 +517000 ekin = 28.347655310566 | erot = 21.6185847645587 | epot = -218.584116365942 | etot = -168.617876290817 +518000 ekin = 28.7355143896094 | erot = 22.2912135675691 | epot = -219.537764202997 | etot = -168.511036245819 +519000 ekin = 28.0405456500047 | erot = 25.2172553666922 | epot = -220.297953309532 | etot = -167.040152292836 +520000 ekin = 26.9306517754668 | erot = 27.0838156807788 | epot = -220.731765046824 | etot = -166.717297590578 +521000 ekin = 26.1543611134017 | erot = 30.9762120900742 | epot = -221.023845549438 | etot = -163.893272345962 +522000 ekin = 25.2846258443128 | erot = 30.3488474956666 | epot = -221.113718831057 | etot = -165.480245491078 +523000 ekin = 25.3420381973596 | erot = 27.1843281367116 | epot = -221.140536198052 | etot = -168.614169863981 +524000 ekin = 25.7141573378958 | erot = 29.455779249349 | epot = -221.057372075661 | etot = -165.887435488417 +525000 ekin = 25.4838363010697 | erot = 26.3934330170679 | epot = -220.912701137522 | etot = -169.035431819385 +526000 ekin = 26.0079410350116 | erot = 30.2000198054899 | epot = -220.869509193105 | etot = -164.661548352604 +527000 ekin = 26.1588103027025 | erot = 29.7041166536357 | epot = -220.802295317341 | etot = -164.939368361003 +528000 ekin = 26.7938806212106 | erot = 29.1988530061502 | epot = -220.603226285027 | etot = -164.610492657666 +529000 ekin = 26.8945337264061 | erot = 30.8684009418751 | epot = -220.501633795914 | etot = -162.738699127633 +530000 ekin = 26.9078317338313 | erot = 29.6059799090131 | epot = -220.558751011573 | etot = -164.044939368729 +531000 ekin = 27.7935485005803 | erot = 29.2278507025209 | epot = -220.747606613035 | etot = -163.726207409933 +532000 ekin = 27.887349588649 | erot = 27.9662412084584 | epot = -221.046254717572 | etot = -165.192663920465 +533000 ekin = 28.6036302553006 | erot = 30.4080436081815 | epot = -221.390581182077 | etot = -162.378907318595 +534000 ekin = 29.1450459094427 | erot = 29.8984953927896 | epot = -221.618689857672 | etot = -162.57514855544 +535000 ekin = 29.469911033471 | erot = 29.755268847455 | epot = -221.750636117443 | etot = -162.525456236517 +536000 ekin = 29.50494662019 | erot = 30.5743840829575 | epot = -221.629307929619 | etot = -161.549977226472 +537000 ekin = 28.425893453274 | erot = 32.2633658998326 | epot = -221.149883136949 | etot = -160.460623783842 +538000 ekin = 28.0184749761055 | erot = 30.9372043254436 | epot = -220.230421084041 | etot = -161.274741782492 +539000 ekin = 26.9914955024263 | erot = 31.1470532462602 | epot = -218.907897489909 | etot = -160.769348741223 +540000 ekin = 25.8342672805741 | erot = 30.4659839502893 | epot = -217.4023318616 | etot = -161.102080630737 +541000 ekin = 25.026783494083 | erot = 28.6292948272569 | epot = -215.859642568803 | etot = -162.203564247463 +542000 ekin = 24.2196496447266 | erot = 27.1673316851706 | epot = -214.460130991487 | etot = -163.073149661589 +543000 ekin = 23.6870158078332 | erot = 27.3438759386704 | epot = -213.038313075576 | etot = -162.007421329072 +544000 ekin = 23.0676757322196 | erot = 26.7417435047259 | epot = -211.706572811687 | etot = -161.897153574741 +545000 ekin = 21.8293570586022 | erot = 25.2088678150874 | epot = -210.577232175622 | etot = -163.539007301932 +546000 ekin = 21.5224546734963 | erot = 25.7347520792893 | epot = -209.72960555737 | etot = -162.472398804585 +547000 ekin = 20.9968182936697 | erot = 25.5632514150022 | epot = -209.191378920644 | etot = -162.631309211972 +548000 ekin = 19.8988817654073 | erot = 23.2679071410407 | epot = -208.743073804017 | etot = -165.576284897569 +549000 ekin = 19.9727838598321 | erot = 22.3903038756502 | epot = -208.700752574222 | etot = -166.33766483874 +550000 ekin = 19.5901365826176 | erot = 23.3554322669728 | epot = -209.057328163197 | etot = -166.111759313607 +551000 ekin = 19.3625273691881 | erot = 22.3770654995204 | epot = -209.363208919373 | etot = -167.623616050665 +552000 ekin = 19.5151849616975 | erot = 21.2706999045886 | epot = -209.797169625893 | etot = -169.011284759607 +553000 ekin = 19.2265779452039 | erot = 20.4826132865114 | epot = -209.999313263519 | etot = -170.290122031804 +554000 ekin = 19.5496295764989 | erot = 20.8693447741625 | epot = -209.779481348856 | etot = -169.360506998194 +555000 ekin = 19.1735854190619 | erot = 19.9647334065035 | epot = -209.314112705489 | etot = -170.175793879924 +556000 ekin = 18.5478675513136 | erot = 24.137842092091 | epot = -208.401647045382 | etot = -165.715937401977 +557000 ekin = 17.4742761697172 | erot = 24.0319972301999 | epot = -207.527543381088 | etot = -166.021269981171 +558000 ekin = 17.0450293728529 | erot = 25.0431971863445 | epot = -206.756554568577 | etot = -164.66832800938 +559000 ekin = 16.5375595856902 | erot = 23.7766127103862 | epot = -205.999592721795 | etot = -165.685420425718 +560000 ekin = 16.3675553275375 | erot = 22.7274451429466 | epot = -205.532696411942 | etot = -166.437695941458 +561000 ekin = 16.4002686388511 | erot = 23.454222688713 | epot = -205.33653129407 | etot = -165.482039966506 +562000 ekin = 16.8601910320653 | erot = 24.6920222465119 | epot = -205.561599056927 | etot = -164.00938577835 +563000 ekin = 17.4904033581056 | erot = 27.3327302539918 | epot = -206.371449865494 | etot = -161.548316253397 +564000 ekin = 18.2959040777444 | erot = 25.8631538436394 | epot = -207.295829537485 | etot = -163.136771616101 +565000 ekin = 19.1876481491769 | erot = 26.3288155361578 | epot = -208.252583626631 | etot = -162.736119941296 +566000 ekin = 19.3470565924911 | erot = 25.8088677343261 | epot = -209.135375001814 | etot = -163.979450674997 +567000 ekin = 19.3284332398276 | erot = 26.1324360478945 | epot = -210.001092533551 | etot = -164.540223245829 +568000 ekin = 20.2145930912203 | erot = 27.7960775164549 | epot = -210.739375059829 | etot = -162.728704452154 +569000 ekin = 20.7786788494836 | erot = 29.1835546820981 | epot = -211.690043333607 | etot = -161.727809802026 +570000 ekin = 20.4712421095841 | erot = 30.0658782238937 | epot = -212.489990080473 | etot = -161.952869746995 +571000 ekin = 20.1740626295591 | erot = 34.2763104149801 | epot = -212.99657775615 | etot = -158.54620471161 +572000 ekin = 20.2865908439986 | erot = 32.9711037269835 | epot = -213.258049696028 | etot = -160.000355125046 +573000 ekin = 20.2785763047898 | erot = 32.164420996442 | epot = -213.224973233119 | etot = -160.781975931887 +574000 ekin = 20.73420675937 | erot = 33.4121841231608 | epot = -212.911121076823 | etot = -158.764730194292 +575000 ekin = 20.2170533951852 | erot = 31.3247437485476 | epot = -212.546252872734 | etot = -161.004455729001 +576000 ekin = 19.4298111281265 | erot = 32.3261160719177 | epot = -212.142648109265 | etot = -160.386720909221 +577000 ekin = 19.2647608601736 | erot = 34.7383488770083 | epot = -211.774480661784 | etot = -157.771370924603 +578000 ekin = 18.8591531744448 | erot = 34.9578310327361 | epot = -211.41608019627 | etot = -157.599095989089 +579000 ekin = 19.1764535805344 | erot = 34.5315583779688 | epot = -210.953075025527 | etot = -157.245063067024 +580000 ekin = 19.2853428286521 | erot = 34.6365289435264 | epot = -210.25522157758 | etot = -156.333349805402 +581000 ekin = 18.7906308240455 | erot = 33.6526265209018 | epot = -209.637569234705 | etot = -157.194311889758 +582000 ekin = 19.084905315022 | erot = 30.2130120641441 | epot = -209.11867694325 | etot = -159.820759564084 +583000 ekin = 19.7173995337446 | erot = 30.366640119437 | epot = -208.664312052077 | etot = -158.580272398895 +584000 ekin = 20.3909791819401 | erot = 28.9778999219973 | epot = -208.252182490968 | etot = -158.883303387031 +585000 ekin = 20.9470408507438 | erot = 28.5667963345671 | epot = -208.028127454439 | etot = -158.514290269128 +586000 ekin = 21.8171004518006 | erot = 27.8466229838588 | epot = -208.095369306471 | etot = -158.431645870812 +587000 ekin = 23.1615832403556 | erot = 24.9646595929125 | epot = -208.369983933223 | etot = -160.243741099955 +588000 ekin = 23.8959195121688 | erot = 25.24887078156 | epot = -209.101399059693 | etot = -159.956608765964 +589000 ekin = 24.7834285754863 | erot = 26.0497724346551 | epot = -209.871831515904 | etot = -159.038630505763 +590000 ekin = 25.3936432927543 | erot = 23.6572511459096 | epot = -210.480131773127 | etot = -161.429237334463 +591000 ekin = 25.9278610257486 | erot = 23.0115174388733 | epot = -210.978711850373 | etot = -162.039333385751 +592000 ekin = 27.1309273397085 | erot = 23.1610725306481 | epot = -211.238339753623 | etot = -160.946339883266 +593000 ekin = 26.4574056599296 | erot = 23.5297100340712 | epot = -211.398991430669 | etot = -161.411875736668 +594000 ekin = 26.2135133417378 | erot = 24.3682480979618 | epot = -211.629783890836 | etot = -161.048022451137 +595000 ekin = 26.7143131575838 | erot = 25.9581831810466 | epot = -211.492775841309 | etot = -158.820279502679 +596000 ekin = 25.9981237047512 | erot = 24.5874940201996 | epot = -210.994983795865 | etot = -160.409366070915 +597000 ekin = 25.3691803838513 | erot = 25.6177769896042 | epot = -210.235015094311 | etot = -159.248057720855 +598000 ekin = 23.6665857713897 | erot = 26.7002735359816 | epot = -209.31162840973 | etot = -158.944769102359 +599000 ekin = 22.4410822725131 | erot = 24.4123509303077 | epot = -208.296342188806 | etot = -161.442908985985 +600000 ekin = 22.1604509520165 | erot = 23.7403591164762 | epot = -207.435376754137 | etot = -161.534566685645 +601000 ekin = 22.1910498539915 | erot = 25.7876707770135 | epot = -206.80770864539 | etot = -158.828988014385 +602000 ekin = 21.3191775900909 | erot = 24.1816411383452 | epot = -206.419514787599 | etot = -160.918696059162 +603000 ekin = 21.1724174977999 | erot = 23.1636571932934 | epot = -206.285960522692 | etot = -161.949885831599 +604000 ekin = 20.9177152169245 | erot = 23.0600658965548 | epot = -206.401463523596 | etot = -162.423682410117 +605000 ekin = 20.5881838168339 | erot = 23.4945688308947 | epot = -206.783521776426 | etot = -162.700769128698 +606000 ekin = 20.5566050385019 | erot = 24.4436457663487 | epot = -207.302724003666 | etot = -162.302473198816 +607000 ekin = 20.5889650529151 | erot = 24.2601145277504 | epot = -207.849151297373 | etot = -163.000071716707 +608000 ekin = 20.798561595616 | erot = 24.0529914889943 | epot = -208.221016465144 | etot = -163.369463380534 +609000 ekin = 21.3334604629993 | erot = 21.2987977820021 | epot = -208.39362904366 | etot = -165.761370798658 +610000 ekin = 21.0077312853339 | erot = 24.5390976123487 | epot = -208.423455376914 | etot = -162.876626479231 +611000 ekin = 21.2062750244278 | erot = 25.6924763445408 | epot = -208.465273559828 | etot = -161.566522190859 +612000 ekin = 21.1092285061772 | erot = 23.1681846181344 | epot = -208.369973333871 | etot = -164.09256020956 +613000 ekin = 21.3505829699377 | erot = 23.3795515105117 | epot = -208.252217187376 | etot = -163.522082706926 +614000 ekin = 21.9887200992592 | erot = 22.9814942014575 | epot = -208.08425451512 | etot = -163.114040214403 +615000 ekin = 21.9879302481981 | erot = 23.9474635145876 | epot = -208.112157339249 | etot = -162.176763576463 +616000 ekin = 21.6535652813721 | erot = 25.7665709398204 | epot = -208.073996342823 | etot = -160.653860121631 +617000 ekin = 21.5327802980097 | erot = 25.9126271147335 | epot = -208.081562756535 | etot = -160.636155343791 +618000 ekin = 21.6331060335065 | erot = 25.3216229154819 | epot = -208.118612594362 | etot = -161.163883645373 +619000 ekin = 21.5377257980259 | erot = 24.0810842352126 | epot = -208.182453990811 | etot = -162.563643957572 +620000 ekin = 22.2944761843434 | erot = 26.8961911381653 | epot = -208.572090943205 | etot = -159.381423620697 +621000 ekin = 23.2275714627294 | erot = 28.5194568041071 | epot = -209.005121904323 | etot = -157.258093637486 +622000 ekin = 23.8057112362969 | erot = 28.1725382958721 | epot = -209.310919824284 | etot = -157.332670292115 +623000 ekin = 23.836200160347 | erot = 27.2782572535261 | epot = -209.480204064921 | etot = -158.365746651048 +624000 ekin = 23.5225747889065 | erot = 27.5958156421042 | epot = -209.446824879225 | etot = -158.328434448214 +625000 ekin = 23.3180565211004 | erot = 27.7299743553773 | epot = -209.243975503887 | etot = -158.195944627409 +626000 ekin = 23.6186803255339 | erot = 26.3585577647064 | epot = -208.833123041292 | etot = -158.855884951052 +627000 ekin = 23.7020468224909 | erot = 24.8473737782309 | epot = -208.363264541316 | etot = -159.813843940594 +628000 ekin = 23.234214910991 | erot = 23.6981867115843 | epot = -207.745309999887 | etot = -160.812908377311 +629000 ekin = 22.4918100586061 | erot = 24.881640940065 | epot = -207.051343604772 | etot = -159.677892606101 +630000 ekin = 22.1453629035581 | erot = 20.2998733728557 | epot = -206.39001968886 | etot = -163.944783412446 +631000 ekin = 22.7036826399466 | erot = 18.9834012990071 | epot = -205.753133262548 | etot = -164.066049323594 +632000 ekin = 23.0551963097502 | erot = 19.1201804696073 | epot = -205.05968682992 | etot = -162.884310050562 +633000 ekin = 22.747707004055 | erot = 20.2298517397387 | epot = -204.679628820142 | etot = -161.702070076348 +634000 ekin = 22.1372732618932 | erot = 20.0792269586333 | epot = -204.542150052713 | etot = -162.325649832186 +635000 ekin = 21.9900639375166 | erot = 23.0915091625923 | epot = -204.519806168891 | etot = -159.438233068782 +636000 ekin = 22.4343890150495 | erot = 22.7785270631131 | epot = -204.773050210983 | etot = -159.560134132821 +637000 ekin = 22.4930206180041 | erot = 21.8914552071171 | epot = -205.185291613209 | etot = -160.800815788088 +638000 ekin = 22.6067746447143 | erot = 22.2834374488441 | epot = -205.831736530974 | etot = -160.941524437416 +639000 ekin = 22.9634779459864 | erot = 21.0233006007606 | epot = -206.678000527936 | etot = -162.691221981189 +640000 ekin = 23.0006770449898 | erot = 20.1435647319737 | epot = -207.67418045306 | etot = -164.529938676097 +641000 ekin = 22.6796709156744 | erot = 20.1265770944198 | epot = -208.864068916451 | etot = -166.057820906357 +642000 ekin = 23.0426441097264 | erot = 20.3821125283994 | epot = -210.157224630151 | etot = -166.732467992025 +643000 ekin = 23.6886630072442 | erot = 20.9311429904711 | epot = -211.335279277866 | etot = -166.715473280151 +644000 ekin = 23.3501873913686 | erot = 20.2116989369836 | epot = -212.405134347394 | etot = -168.843248019042 +645000 ekin = 24.214183792306 | erot = 19.1997084892897 | epot = -213.275734343161 | etot = -169.861842061566 +646000 ekin = 24.0032353748067 | erot = 18.7366869191874 | epot = -214.020930167623 | etot = -171.281007873629 +647000 ekin = 24.8268141920476 | erot = 20.0966967362663 | epot = -214.740433438135 | etot = -169.816922509822 +648000 ekin = 24.8649186744143 | erot = 20.9050241858578 | epot = -215.442059068409 | etot = -169.672116208136 +649000 ekin = 24.8646057578191 | erot = 21.521791933497 | epot = -216.156866604821 | etot = -169.770468913505 +650000 ekin = 24.0713138258436 | erot = 22.6881112054577 | epot = -216.962642193737 | etot = -170.203217162436 +651000 ekin = 24.0648474956462 | erot = 21.9056553318526 | epot = -217.68682151817 | etot = -171.716318690672 +652000 ekin = 23.7298725103662 | erot = 21.0498830137315 | epot = -218.178357024535 | etot = -173.398601500437 +653000 ekin = 24.2612309905982 | erot = 20.9396425318005 | epot = -218.402996619013 | etot = -173.202123096615 +654000 ekin = 24.5742837739783 | erot = 21.5842057775824 | epot = -218.453825537757 | etot = -172.295335986196 +655000 ekin = 24.8172949648637 | erot = 21.5633790150742 | epot = -218.138128805473 | etot = -171.757454825535 +656000 ekin = 26.1016118595101 | erot = 20.2089399346234 | epot = -217.608120203544 | etot = -171.29756840941 +657000 ekin = 25.5468936086447 | erot = 20.5700758336473 | epot = -216.896383096438 | etot = -170.779413654146 +658000 ekin = 24.8009166899182 | erot = 20.3492391925765 | epot = -215.907642384675 | etot = -170.75748650218 +659000 ekin = 24.2700519127878 | erot = 19.3880786744432 | epot = -214.779591604614 | etot = -171.121461017383 +660000 ekin = 23.7386557662651 | erot = 17.3667145566108 | epot = -213.671617228208 | etot = -172.566246905332 +661000 ekin = 23.101615905894 | erot = 18.0746065237967 | epot = -212.813170220349 | etot = -171.636947790658 +662000 ekin = 23.5132942257758 | erot = 19.3913290878883 | epot = -212.178312398575 | etot = -169.27368908491 +663000 ekin = 22.8490848881554 | erot = 22.3558454667425 | epot = -211.708233502208 | etot = -166.50330314731 +664000 ekin = 22.5371891975751 | erot = 23.8324410238751 | epot = -211.630305812256 | etot = -165.260675590806 +665000 ekin = 22.4828402581824 | erot = 22.1418709319913 | epot = -211.932335178627 | etot = -167.307623988453 +666000 ekin = 21.658575574868 | erot = 23.2685049016563 | epot = -212.34419719029 | etot = -167.417116713765 +667000 ekin = 21.746716005369 | erot = 26.6231378444392 | epot = -212.869195610415 | etot = -164.499341760607 +668000 ekin = 21.8400234731699 | erot = 27.0215900877162 | epot = -213.230575394842 | etot = -164.368961833956 +669000 ekin = 21.5717180264524 | erot = 25.4843097358269 | epot = -213.402729296273 | etot = -166.346701533994 +670000 ekin = 21.2159612264746 | erot = 27.0486352599825 | epot = -213.623541173123 | etot = -165.358944686665 +671000 ekin = 21.0316750378212 | erot = 28.2790369826503 | epot = -213.670944628475 | etot = -164.360232608003 +672000 ekin = 21.0540110477226 | erot = 27.9477049264318 | epot = -213.821833683391 | etot = -164.820117709236 +673000 ekin = 20.622467197854 | erot = 31.8631428606973 | epot = -214.143301465583 | etot = -161.657691407032 +674000 ekin = 19.7399937911566 | erot = 31.3007461152899 | epot = -214.328096065417 | etot = -163.287356158971 +675000 ekin = 19.6812168375245 | erot = 28.9841135234018 | epot = -214.58757301913 | etot = -165.922242658204 +676000 ekin = 20.2683648931208 | erot = 29.0544957444103 | epot = -214.986567261058 | etot = -165.663706623527 +677000 ekin = 20.4847241494001 | erot = 27.1326629448698 | epot = -215.500686522809 | etot = -167.88329942854 +678000 ekin = 21.302019725926 | erot = 26.9440120099185 | epot = -215.97832097774 | etot = -167.732289241896 +679000 ekin = 20.7252183388119 | erot = 27.5800790128446 | epot = -216.242490346929 | etot = -167.937192995272 +680000 ekin = 21.1467020674332 | erot = 27.5476121215625 | epot = -216.37538065002 | etot = -167.681066461025 +681000 ekin = 20.7720273332215 | erot = 27.1624962363794 | epot = -216.426580638711 | etot = -168.49205706911 +682000 ekin = 20.4708699436742 | erot = 26.3358564577069 | epot = -216.448305176171 | etot = -169.64157877479 +683000 ekin = 19.8000088900235 | erot = 27.4272282812591 | epot = -216.207270658414 | etot = -168.980033487131 +684000 ekin = 20.1500542970064 | erot = 26.0761853873505 | epot = -215.864502199571 | etot = -169.638262515214 +685000 ekin = 19.8486865740984 | erot = 26.0238267262043 | epot = -215.500516760578 | etot = -169.628003460275 +686000 ekin = 19.7513338939334 | erot = 25.3757647595747 | epot = -215.210189827277 | etot = -170.083091173769 +687000 ekin = 20.7214918102431 | erot = 24.1072372944022 | epot = -214.967239797801 | etot = -170.138510693156 +688000 ekin = 21.0626981869003 | erot = 23.2762891547382 | epot = -214.979397567732 | etot = -170.640410226093 +689000 ekin = 21.5266424344628 | erot = 20.7174231605385 | epot = -215.094101507179 | etot = -172.850035912178 +690000 ekin = 22.5491523723621 | erot = 20.847571984209 | epot = -214.986970380787 | etot = -171.590246024216 +691000 ekin = 23.8583355308872 | erot = 22.0099769027697 | epot = -214.848454555845 | etot = -168.980142122188 +692000 ekin = 24.96520872453 | erot = 21.4857106199454 | epot = -214.494800129558 | etot = -168.043880785083 +693000 ekin = 26.0051918382276 | erot = 21.3733007404598 | epot = -214.001727781338 | etot = -166.623235202651 +694000 ekin = 26.4392720652869 | erot = 21.3317762759646 | epot = -213.263998412814 | etot = -165.492950071562 +695000 ekin = 27.3615193041949 | erot = 20.6921753134717 | epot = -212.356901954365 | etot = -164.303207336699 +696000 ekin = 27.3093057978157 | erot = 20.0965375265573 | epot = -211.297735908804 | etot = -163.891892584431 +697000 ekin = 26.7453316152447 | erot = 18.7856987042669 | epot = -210.110607673786 | etot = -164.579577354274 +698000 ekin = 25.5722707624857 | erot = 19.6853079921957 | epot = -209.125608153436 | etot = -163.868029398755 +699000 ekin = 24.9916657277841 | erot = 18.4661630806181 | epot = -208.42973768859 | etot = -164.971908880188 +700000 ekin = 24.521058485274 | erot = 16.84944737211 | epot = -207.9193858017 | etot = -166.548879944316 +701000 ekin = 23.7778912460905 | erot = 19.3168143286452 | epot = -207.673622403358 | etot = -164.578916828622 +702000 ekin = 23.4418540405128 | erot = 17.9399262410738 | epot = -207.631679946816 | etot = -166.24989966523 +703000 ekin = 22.5362735605758 | erot = 16.8799469700555 | epot = -207.655410737567 | etot = -168.239190206935 +704000 ekin = 21.6771800595091 | erot = 17.1833672937461 | epot = -207.854126531408 | etot = -168.993579178153 +705000 ekin = 21.4420921851221 | erot = 20.8433776157946 | epot = -208.2214030325 | etot = -165.935933231584 +706000 ekin = 21.2415323522356 | erot = 21.0841388634033 | epot = -208.785212184223 | etot = -166.459540968584 +707000 ekin = 21.1211180279557 | erot = 22.7053094579755 | epot = -209.418467814605 | etot = -165.592040328673 +708000 ekin = 21.4313901815259 | erot = 21.142901789246 | epot = -210.045555019851 | etot = -167.471263049079 +709000 ekin = 21.1002753292038 | erot = 22.8489798007674 | epot = -210.826178475879 | etot = -166.876923345908 +710000 ekin = 21.8422173465255 | erot = 20.0932738292303 | epot = -211.532469955408 | etot = -169.596978779652 +711000 ekin = 22.1026708164741 | erot = 22.4726045475365 | epot = -212.126194080497 | etot = -167.550918716487 +712000 ekin = 22.4258695027194 | erot = 21.442958222841 | epot = -212.558458286709 | etot = -168.689630561149 +713000 ekin = 22.5222749624208 | erot = 20.3898387031543 | epot = -212.978786634482 | etot = -170.066672968907 +714000 ekin = 22.1262254185207 | erot = 21.2706738146545 | epot = -213.406504414377 | etot = -170.009605181201 +715000 ekin = 21.6589564668707 | erot = 22.8713228305269 | epot = -214.103705031576 | etot = -169.573425734178 +716000 ekin = 22.8499377351371 | erot = 22.5811259198023 | epot = -214.886932195704 | etot = -169.455868540765 +717000 ekin = 23.1453273466383 | erot = 22.0823648529859 | epot = -215.752901424345 | etot = -170.52520922472 +718000 ekin = 23.4911204712306 | erot = 21.8266696386258 | epot = -216.797611238792 | etot = -171.479821128935 +719000 ekin = 23.5427559868846 | erot = 20.6352185380146 | epot = -217.868984095443 | etot = -173.691009570544 +720000 ekin = 24.6730711390776 | erot = 21.7437690143765 | epot = -218.925770671597 | etot = -172.508930518143 +721000 ekin = 25.2403931355773 | erot = 19.4577236844891 | epot = -219.945055136347 | etot = -175.246938316281 +722000 ekin = 25.7389977817124 | erot = 21.6950149985872 | epot = -220.731451014357 | etot = -173.297438234057 +723000 ekin = 24.59999507444 | erot = 24.4179337524363 | epot = -221.359631454453 | etot = -172.341702627577 +724000 ekin = 23.8141214256889 | erot = 25.3193356469838 | epot = -221.823580154673 | etot = -172.690123082 +725000 ekin = 23.3651337491413 | erot = 28.7091491551534 | epot = -222.090867886168 | etot = -170.016584981873 +726000 ekin = 23.1307089149661 | erot = 29.7953383527835 | epot = -222.003607909333 | etot = -169.077560641584 +727000 ekin = 22.6496655720656 | erot = 29.2473418500935 | epot = -221.635062275438 | etot = -169.738054853278 +728000 ekin = 21.811364434554 | erot = 31.7331322577198 | epot = -221.154414993919 | etot = -167.609918301645 +729000 ekin = 20.4746743669592 | erot = 32.546576149833 | epot = -220.690887684563 | etot = -167.669637167771 +730000 ekin = 19.8147243806315 | erot = 34.9007244000495 | epot = -220.114078177837 | etot = -165.398629397156 +731000 ekin = 18.6145766929913 | erot = 34.0320241969118 | epot = -219.536330230485 | etot = -166.889729340582 +732000 ekin = 17.8112285881693 | erot = 34.0479803252401 | epot = -218.968869737311 | etot = -167.109660823901 +733000 ekin = 17.6476056471454 | erot = 34.2057929926945 | epot = -218.3294527504 | etot = -166.47605411056 +734000 ekin = 17.7690619853332 | erot = 32.1417337283976 | epot = -217.520065128183 | etot = -167.609269414452 +735000 ekin = 17.0579199291445 | erot = 30.2470102548337 | epot = -216.550373483739 | etot = -169.245443299761 +736000 ekin = 17.5498866135578 | erot = 29.3166528563917 | epot = -215.643405297165 | etot = -168.776865827216 +737000 ekin = 17.6187796043555 | erot = 26.3475349686048 | epot = -214.809218139055 | etot = -170.842903566094 +738000 ekin = 18.2269608592319 | erot = 25.7040359881548 | epot = -214.115591404826 | etot = -170.18459455744 +739000 ekin = 18.7173977512819 | erot = 24.4619685419347 | epot = -213.441484725329 | etot = -170.262118432112 +740000 ekin = 19.0110962436152 | erot = 22.142772803043 | epot = -212.815607635912 | etot = -171.661738589254 +741000 ekin = 18.9267028320974 | erot = 21.3358168112262 | epot = -212.366636079153 | etot = -172.104116435829 +742000 ekin = 19.3549116475726 | erot = 19.5096408469649 | epot = -212.216543882057 | etot = -173.35199138752 +743000 ekin = 20.119013306821 | erot = 18.4104477349336 | epot = -212.288606698492 | etot = -173.759145656738 +744000 ekin = 20.3566526518901 | erot = 19.4246888199086 | epot = -212.75389749051 | etot = -172.972556018711 +745000 ekin = 21.1509415657888 | erot = 20.1659043839807 | epot = -213.418747745429 | etot = -172.10190179566 +746000 ekin = 21.3037423527627 | erot = 20.2172486917649 | epot = -214.157876553476 | etot = -172.636885508949 +747000 ekin = 22.3146611040097 | erot = 21.9871375259789 | epot = -214.88232405197 | etot = -170.580525421981 +748000 ekin = 22.2283253425591 | erot = 22.5065193409822 | epot = -215.506784482801 | etot = -170.77193979926 +749000 ekin = 21.7915806164301 | erot = 22.1396569978617 | epot = -215.707286574207 | etot = -171.776048959915 +750000 ekin = 22.4607758902159 | erot = 23.0482930283985 | epot = -215.651390580345 | etot = -170.142321661731 +751000 ekin = 21.6437369626355 | erot = 20.9291810842114 | epot = -215.338251046595 | etot = -172.765332999748 +752000 ekin = 21.0774801700924 | erot = 19.7791759941412 | epot = -214.933012142375 | etot = -174.076355978141 +753000 ekin = 20.2142777715798 | erot = 19.9156489858756 | epot = -214.515836213762 | etot = -174.385909456307 +754000 ekin = 20.550710880581 | erot = 21.7521689158874 | epot = -214.220858046315 | etot = -171.917978249847 +755000 ekin = 20.4661806652476 | erot = 22.5423956641592 | epot = -214.061716510521 | etot = -171.053140181114 +756000 ekin = 20.9954844614009 | erot = 22.4473939364008 | epot = -213.92503672056 | etot = -170.482158322758 +757000 ekin = 20.6283594838306 | erot = 21.4270437425632 | epot = -213.790125131555 | etot = -171.734721905161 +758000 ekin = 20.5508018897077 | erot = 20.9536901677692 | epot = -213.663158456533 | etot = -172.158666399056 +759000 ekin = 19.6263241751684 | erot = 23.4476640487024 | epot = -213.66383402851 | etot = -170.589845804639 +760000 ekin = 19.9340259748652 | erot = 22.6482020561595 | epot = -213.71724602475 | etot = -171.135017993725 +761000 ekin = 19.6910494084164 | erot = 22.0029116902266 | epot = -213.754878089614 | etot = -172.060916990971 +762000 ekin = 19.7910800016039 | erot = 22.5984804286307 | epot = -213.965250022108 | etot = -171.575689591873 +763000 ekin = 20.5238796096632 | erot = 22.2928877563363 | epot = -214.47551076934 | etot = -171.658743403341 +764000 ekin = 20.6650033448462 | erot = 24.6171910330824 | epot = -214.890202898626 | etot = -169.608008520698 +765000 ekin = 20.4618665382424 | erot = 25.8587140484164 | epot = -215.138274656898 | etot = -168.817694070239 +766000 ekin = 19.6548882123823 | erot = 25.0439293422707 | epot = -215.348875696047 | etot = -170.650058141394 +767000 ekin = 19.3270400363748 | erot = 25.2554744973183 | epot = -215.248876217743 | etot = -170.66636168405 +768000 ekin = 18.5163875301612 | erot = 26.9740801270243 | epot = -214.975549734016 | etot = -169.485082076831 +769000 ekin = 19.2689096458285 | erot = 26.7549801973199 | epot = -214.627183257247 | etot = -168.603293414099 +770000 ekin = 20.3065357099473 | erot = 24.5864981815754 | epot = -214.449155022355 | etot = -169.556121130832 +771000 ekin = 19.8160989352992 | erot = 24.3795653656177 | epot = -214.568609385595 | etot = -170.372945084678 +772000 ekin = 20.0808636272602 | erot = 25.3489458930141 | epot = -214.810149634203 | etot = -169.380340113928 +773000 ekin = 20.4572934790689 | erot = 23.9373155006916 | epot = -215.368798012186 | etot = -170.974189032425 +774000 ekin = 21.4581254177255 | erot = 24.8038079049394 | epot = -216.135566629648 | etot = -169.873633306983 +775000 ekin = 21.56609423293 | erot = 24.7269407163978 | epot = -217.095913678146 | etot = -170.802878728818 +776000 ekin = 21.7139623963331 | erot = 24.678564784346 | epot = -217.949762418936 | etot = -171.557235238257 +777000 ekin = 22.1382470902253 | erot = 26.3515368343078 | epot = -218.812121008321 | etot = -170.322337083788 +778000 ekin = 22.6753074399956 | erot = 26.7132834273965 | epot = -219.665211222619 | etot = -170.276620355226 +779000 ekin = 23.2722008637946 | erot = 25.1496800354838 | epot = -220.353105007404 | etot = -171.931224108126 +780000 ekin = 23.0129926689262 | erot = 23.0916850844916 | epot = -220.994134927724 | etot = -174.889457174306 +781000 ekin = 23.786429669784 | erot = 25.1844301582418 | epot = -221.387914121756 | etot = -172.41705429373 +782000 ekin = 23.5606686383571 | erot = 26.3634060367889 | epot = -221.434267464486 | etot = -171.51019278934 +783000 ekin = 24.0155758037646 | erot = 26.6670282787156 | epot = -221.227091913094 | etot = -170.544487830613 +784000 ekin = 24.0357990642713 | erot = 25.6617687084465 | epot = -220.907876114701 | etot = -171.210308341983 +785000 ekin = 24.5524506997925 | erot = 24.7676360875449 | epot = -220.413360888571 | etot = -171.093274101234 +786000 ekin = 24.4055025806397 | erot = 24.6030636477925 | epot = -219.720284916293 | etot = -170.711718687861 +787000 ekin = 25.0410360300686 | erot = 22.998359933619 | epot = -218.996593162027 | etot = -170.95719719834 +788000 ekin = 24.767877979881 | erot = 21.7923381425487 | epot = -218.352848534383 | etot = -171.792632411953 +789000 ekin = 24.8408040750631 | erot = 24.1208833257935 | epot = -217.830352648894 | etot = -168.868665248037 +790000 ekin = 24.4896562826161 | erot = 23.8855568181502 | epot = -217.476066337486 | etot = -169.10085323672 +791000 ekin = 24.295800420788 | erot = 22.2236025604802 | epot = -217.181373280855 | etot = -170.661970299587 +792000 ekin = 23.8380813001559 | erot = 20.6465905204417 | epot = -216.979132071427 | etot = -172.494460250829 +793000 ekin = 23.4376405312798 | erot = 22.3758695226247 | epot = -217.013967781529 | etot = -171.200457727625 +794000 ekin = 23.6651564360299 | erot = 24.5594365423356 | epot = -217.322425543396 | etot = -169.097832565031 +795000 ekin = 24.2246572084756 | erot = 24.523759714456 | epot = -217.532287869643 | etot = -168.783870946711 +796000 ekin = 24.0060240578042 | erot = 25.0471365078935 | epot = -217.591289135025 | etot = -168.538128569328 +797000 ekin = 24.6806226103091 | erot = 24.5153114750642 | epot = -217.396581247709 | etot = -168.200647162335 +798000 ekin = 23.743570188968 | erot = 26.0446750366824 | epot = -217.042257715778 | etot = -167.254012490128 +799000 ekin = 23.6918256055875 | erot = 25.3998427121517 | epot = -216.430832155802 | etot = -167.339163838063 +800000 ekin = 23.9795390809841 | erot = 26.2050804883332 | epot = -215.909334288757 | etot = -165.724714719439 +801000 ekin = 22.9818713498596 | erot = 26.0822510026421 | epot = -215.192675863883 | etot = -166.128553511382 +802000 ekin = 22.6987202252713 | erot = 24.4605697174941 | epot = -214.288341115587 | etot = -167.129051172822 +803000 ekin = 22.5973595447689 | erot = 25.0746177868642 | epot = -213.399668666611 | etot = -165.727691334978 +804000 ekin = 22.5679051171115 | erot = 23.8929873743116 | epot = -212.445166364649 | etot = -165.984273873226 +805000 ekin = 23.9825063136489 | erot = 23.4605910900564 | epot = -211.763911653385 | etot = -164.32081424968 +806000 ekin = 23.7122851358872 | erot = 24.3242427199374 | epot = -211.391629930493 | etot = -163.355102074668 +807000 ekin = 24.334807708307 | erot = 25.0191489745547 | epot = -211.002022647805 | etot = -161.648065964944 +808000 ekin = 23.5785338219753 | erot = 25.682978373141 | epot = -210.682430009381 | etot = -161.420917814264 +809000 ekin = 23.2672257998437 | erot = 23.7727702775216 | epot = -210.482421836394 | etot = -163.442425759029 +810000 ekin = 23.2973748071818 | erot = 24.561611045747 | epot = -210.255015349723 | etot = -162.396029496794 +811000 ekin = 24.0082703459793 | erot = 24.8986235898251 | epot = -210.100128510354 | etot = -161.19323457455 +812000 ekin = 23.5717850105925 | erot = 22.2118475566537 | epot = -210.079952231166 | etot = -164.29631966392 +813000 ekin = 23.8144414957769 | erot = 23.7648492562902 | epot = -210.006754772319 | etot = -162.427464020252 +814000 ekin = 23.3465977086067 | erot = 23.58039301019 | epot = -210.26830643344 | etot = -163.341315714643 +815000 ekin = 23.7706537845421 | erot = 23.6859516971766 | epot = -210.69986675248 | etot = -163.243261270761 +816000 ekin = 24.4396723738333 | erot = 20.7642731167639 | epot = -211.197880702624 | etot = -165.993935212026 +817000 ekin = 24.5050242640549 | erot = 20.1975149970127 | epot = -211.716456063282 | etot = -167.013916802214 +818000 ekin = 24.6467770699857 | erot = 21.529583415028 | epot = -212.178224182293 | etot = -166.001863697279 +819000 ekin = 23.9362784569689 | erot = 21.885485913296 | epot = -212.7074517228 | etot = -166.885687352535 +820000 ekin = 23.8925161494513 | erot = 21.7993180032808 | epot = -213.102576947411 | etot = -167.410742794679 +821000 ekin = 24.2038142478228 | erot = 22.9479343465945 | epot = -213.713003298829 | etot = -166.561254704412 +822000 ekin = 24.9372292708339 | erot = 23.3111003411094 | epot = -214.446490633768 | etot = -166.198161021825 +823000 ekin = 24.9810184744614 | erot = 19.3880692104392 | epot = -215.313873180455 | etot = -170.944785495554 +824000 ekin = 25.3757196310442 | erot = 19.1383506800577 | epot = -216.195322093276 | etot = -171.681251782174 +825000 ekin = 25.7714493929878 | erot = 20.7852688563227 | epot = -217.289068840725 | etot = -170.732350591415 +826000 ekin = 26.8493153910039 | erot = 21.6412827777179 | epot = -218.435288959846 | etot = -169.944690791124 +827000 ekin = 27.3839801920855 | erot = 21.4692964838888 | epot = -219.392426378877 | etot = -170.539149702903 +828000 ekin = 27.229680724747 | erot = 19.6329742054381 | epot = -220.273927299677 | etot = -173.411272369491 +829000 ekin = 28.1128884812802 | erot = 20.9502927197495 | epot = -221.21471082526 | etot = -172.15152962423 +830000 ekin = 28.8435364019276 | erot = 21.7826449636337 | epot = -222.278080486409 | etot = -171.651899120847 +831000 ekin = 28.382403945525 | erot = 21.9470916756457 | epot = -223.209359588942 | etot = -172.879863967771 +832000 ekin = 29.2687628401495 | erot = 20.5210693984925 | epot = -223.940697765464 | etot = -174.150865526822 +833000 ekin = 29.8001169918452 | erot = 19.1336112091991 | epot = -224.577996191363 | etot = -175.644267990319 +834000 ekin = 29.988952353328 | erot = 18.4370859277507 | epot = -225.027611469757 | etot = -176.601573188678 +835000 ekin = 31.1943711572552 | erot = 19.9395820078326 | epot = -225.505582228924 | etot = -174.371629063836 +836000 ekin = 31.4486064464243 | erot = 18.8230392617263 | epot = -225.897370125356 | etot = -175.625724417205 +837000 ekin = 30.897968105625 | erot = 17.525936203234 | epot = -226.014420243358 | etot = -177.590515934499 +838000 ekin = 30.3278609246781 | erot = 17.8376744101104 | epot = -225.874910017182 | etot = -177.709374682393 +839000 ekin = 28.5705963055734 | erot = 19.0197374605662 | epot = -225.567956855126 | etot = -177.977623088986 +840000 ekin = 27.8420547779393 | erot = 20.3181282989612 | epot = -225.084398799451 | etot = -176.924215722551 +841000 ekin = 26.578531878898 | erot = 18.291693309889 | epot = -224.600684647618 | etot = -179.730459458831 +842000 ekin = 25.021856816298 | erot = 17.0225406378546 | epot = -224.142254239588 | etot = -182.097856785436 +843000 ekin = 23.9095699919698 | erot = 15.4704933701473 | epot = -223.646706047482 | etot = -184.266642685364 +844000 ekin = 22.5803633860571 | erot = 15.9225454375333 | epot = -223.270602971588 | etot = -184.767694147998 +845000 ekin = 22.8380208177356 | erot = 16.9518494619353 | epot = -223.143196252822 | etot = -183.353325973152 +846000 ekin = 22.6092342503318 | erot = 19.1522264883275 | epot = -223.294605543864 | etot = -181.533144805205 +847000 ekin = 22.8438035235789 | erot = 20.5201034436593 | epot = -223.473679851918 | etot = -180.10977288468 +848000 ekin = 24.096705623773 | erot = 23.2844333976006 | epot = -223.639763222442 | etot = -176.258624201068 +849000 ekin = 23.4884021207942 | erot = 25.3929694182074 | epot = -223.896170953652 | etot = -175.01479941465 +850000 ekin = 22.6242009333951 | erot = 26.9404543040126 | epot = -224.252836199893 | etot = -174.688180962486 +851000 ekin = 22.462800324761 | erot = 26.1722746584294 | epot = -224.607456254157 | etot = -175.972381270966 +852000 ekin = 22.9338232909787 | erot = 26.8967348092924 | epot = -224.962026374242 | etot = -175.131468273971 +853000 ekin = 23.5089803042907 | erot = 26.2817254800077 | epot = -225.253808794644 | etot = -175.463103010346 +854000 ekin = 23.4667891668536 | erot = 26.9521294085684 | epot = -225.450940504292 | etot = -175.03202192887 +855000 ekin = 22.8308419775732 | erot = 26.0448263395011 | epot = -225.58818928127 | etot = -176.712520964196 +856000 ekin = 22.8838807708131 | erot = 28.3173269449285 | epot = -225.61075714919 | etot = -174.409549433448 +857000 ekin = 23.1624988447929 | erot = 28.1731020031475 | epot = -225.539880019331 | etot = -174.204279171391 +858000 ekin = 23.010544463387 | erot = 27.4142307819788 | epot = -225.412270604551 | etot = -174.987495359185 +859000 ekin = 22.7753414049503 | erot = 27.6211492713748 | epot = -225.124163927943 | etot = -174.727673251618 +860000 ekin = 23.2703861283527 | erot = 24.9426356523561 | epot = -224.786259608365 | etot = -176.573237827656 +861000 ekin = 23.7729389676944 | erot = 24.8447311566921 | epot = -224.563551923108 | etot = -175.945881798722 +862000 ekin = 23.5340740192712 | erot = 24.4915624205987 | epot = -224.357805969819 | etot = -176.332169529949 +863000 ekin = 23.7375308575266 | erot = 24.2323944373344 | epot = -224.144044493851 | etot = -176.17411919899 +864000 ekin = 23.3716941352973 | erot = 22.3641269665702 | epot = -223.879914649663 | etot = -178.144093547796 +865000 ekin = 23.1186430050472 | erot = 22.7161380633252 | epot = -223.612787576836 | etot = -177.778006508463 +866000 ekin = 22.0842043208688 | erot = 24.9778691380164 | epot = -223.307430080952 | etot = -176.245356622066 +867000 ekin = 21.1657335889336 | erot = 26.0383220824095 | epot = -223.101208746092 | etot = -175.897153074749 +868000 ekin = 20.7974073535693 | erot = 26.8327425921659 | epot = -222.794942007792 | etot = -175.164792062057 +869000 ekin = 20.4042118249737 | erot = 27.1429100482463 | epot = -222.436116261228 | etot = -174.888994388008 +870000 ekin = 20.1957141053955 | erot = 25.7366487329437 | epot = -221.955207275389 | etot = -176.02284443705 +871000 ekin = 20.2123557957261 | erot = 25.1939802920791 | epot = -221.256690821026 | etot = -175.850354733221 +872000 ekin = 20.4032419950175 | erot = 25.4624355027898 | epot = -220.516968111741 | etot = -174.651290613934 +873000 ekin = 19.7555498360178 | erot = 24.5861053407173 | epot = -219.769573418505 | etot = -175.42791824177 +874000 ekin = 18.6683455164676 | erot = 24.6077624002317 | epot = -219.119875205566 | etot = -175.843767288867 +875000 ekin = 18.1744504561662 | erot = 24.6987338548905 | epot = -218.47231102186 | etot = -175.599126710803 +876000 ekin = 18.4401297958598 | erot = 25.8115012454218 | epot = -217.9495809478 | etot = -173.697949906518 +877000 ekin = 17.664381190264 | erot = 26.0938124408268 | epot = -217.613305746208 | etot = -173.855112115117 +878000 ekin = 17.5155425895501 | erot = 26.1251978929977 | epot = -217.353846093228 | etot = -173.71310561068 +879000 ekin = 18.0158870329902 | erot = 22.9229967356032 | epot = -217.142818533763 | etot = -176.20393476517 +880000 ekin = 18.2898091775908 | erot = 21.9678230763756 | epot = -216.947884971478 | etot = -176.690252717512 +881000 ekin = 18.2557212304153 | erot = 20.7986777914948 | epot = -216.867472880906 | etot = -177.813073858995 +882000 ekin = 18.6882799858829 | erot = 22.2873864360058 | epot = -217.05073780239 | etot = -176.075071380501 +883000 ekin = 18.9334632698957 | erot = 21.3254259967097 | epot = -217.335733022766 | etot = -177.076843756161 +884000 ekin = 19.7058560972579 | erot = 20.8095031819962 | epot = -217.759932525085 | etot = -177.244573245831 +885000 ekin = 20.2112631550784 | erot = 19.5575411920434 | epot = -218.268786439491 | etot = -178.49998209237 +886000 ekin = 20.7002616226387 | erot = 19.310776902867 | epot = -218.766008187746 | etot = -178.75496966224 +887000 ekin = 21.556043787289 | erot = 18.6474685520941 | epot = -219.158663992651 | etot = -178.955151653268 +888000 ekin = 21.3334930006689 | erot = 20.4856021155481 | epot = -219.579651710559 | etot = -177.760556594342 +889000 ekin = 22.171697390566 | erot = 20.6166150577233 | epot = -220.153325957315 | etot = -177.365013509026 +890000 ekin = 22.2345451037052 | erot = 21.2895106408631 | epot = -220.540453919156 | etot = -177.016398174588 +891000 ekin = 22.2608122330327 | erot = 20.1682134340203 | epot = -220.830256027334 | etot = -178.401230360281 +892000 ekin = 22.2667041004928 | erot = 21.1835211310339 | epot = -220.974423299556 | etot = -177.52419806803 +893000 ekin = 22.8785998921146 | erot = 22.2656591807102 | epot = -220.854501706686 | etot = -175.710242633862 +894000 ekin = 22.7070083180718 | erot = 20.7443672875634 | epot = -220.57293320363 | etot = -177.121557597995 +895000 ekin = 22.4994314958752 | erot = 20.2750367527769 | epot = -220.21529694266 | etot = -177.440828694008 +896000 ekin = 22.6862504668757 | erot = 21.9474616043293 | epot = -219.676966141549 | etot = -175.043254070344 +897000 ekin = 22.4101657769622 | erot = 20.2849313539379 | epot = -218.954521501181 | etot = -176.259424370281 +898000 ekin = 22.6067604772945 | erot = 22.1361684291271 | epot = -218.088311088299 | etot = -173.345382181877 +899000 ekin = 22.6002362519927 | erot = 22.9443785260411 | epot = -217.224223257415 | etot = -171.679608479382 +900000 ekin = 22.2271969756017 | erot = 21.2795539705332 | epot = -216.378348455151 | etot = -172.871597509016 +901000 ekin = 22.049601241704 | erot = 19.6983125737511 | epot = -215.642075676261 | etot = -173.894161860806 +902000 ekin = 21.5373973946795 | erot = 20.0636413054755 | epot = -215.059151442717 | etot = -173.458112742562 +903000 ekin = 21.3273338630826 | erot = 20.6238147912146 | epot = -214.498710762212 | etot = -172.547562107915 +904000 ekin = 21.0822000097366 | erot = 21.2140090803987 | epot = -214.106117024932 | etot = -171.809907934796 +905000 ekin = 20.688573504515 | erot = 23.6425315011056 | epot = -213.989802974573 | etot = -169.658697968952 +906000 ekin = 20.8777040514165 | erot = 22.1389592583989 | epot = -213.961705252052 | etot = -170.945041942237 +907000 ekin = 21.5380348777401 | erot = 20.2343470856017 | epot = -214.064513257377 | etot = -172.292131294036 +908000 ekin = 20.9274847289174 | erot = 22.9159415344444 | epot = -214.205523604128 | etot = -170.362097340766 +909000 ekin = 20.7056821583171 | erot = 23.1534436178424 | epot = -214.128940350364 | etot = -170.269814574204 +910000 ekin = 20.6850690694788 | erot = 21.783469726861 | epot = -213.91187960968 | etot = -171.44334081334 +911000 ekin = 20.4049026492844 | erot = 24.4277842653814 | epot = -213.485163443353 | etot = -168.652476528687 +912000 ekin = 20.6124368604298 | erot = 25.2278717850118 | epot = -212.994133996415 | etot = -167.153825350974 +913000 ekin = 20.3761012114308 | erot = 24.7723910910313 | epot = -212.657154422535 | etot = -167.508662120073 +914000 ekin = 19.8968997426853 | erot = 25.4410819754834 | epot = -212.497368647685 | etot = -167.159386929516 +915000 ekin = 19.9950171951882 | erot = 25.9419095773569 | epot = -212.507529869006 | etot = -166.570603096461 +916000 ekin = 19.6549262075363 | erot = 24.538237997724 | epot = -212.481735916643 | etot = -168.288571711383 +917000 ekin = 19.1943251031612 | erot = 24.31332627058 | epot = -212.593107757692 | etot = -169.085456383951 +918000 ekin = 18.3242362402623 | erot = 22.0402118609707 | epot = -212.817817515526 | etot = -172.453369414293 +919000 ekin = 18.4622091649616 | erot = 22.0712625398805 | epot = -213.248725483561 | etot = -172.715253778719 +920000 ekin = 19.2487751773886 | erot = 25.3359478866229 | epot = -213.780255594758 | etot = -169.195532530746 +921000 ekin = 19.5018854862383 | erot = 23.5233553159472 | epot = -214.227012786969 | etot = -171.201771984784 +922000 ekin = 20.0460346272463 | erot = 23.3015862848816 | epot = -214.628134308544 | etot = -171.280513396416 +923000 ekin = 19.2900442060425 | erot = 21.7882354465828 | epot = -215.132996794542 | etot = -174.054717141917 +924000 ekin = 19.8084784518446 | erot = 20.6067657458497 | epot = -215.520425153804 | etot = -175.10518095611 +925000 ekin = 19.4297747207056 | erot = 19.7971794451035 | epot = -215.775169090021 | etot = -176.548214924211 +926000 ekin = 19.6579133002046 | erot = 19.0438552077666 | epot = -215.748052097731 | etot = -177.04628358976 +927000 ekin = 20.4195662533946 | erot = 18.9593050109652 | epot = -215.618862876762 | etot = -176.239991612402 +928000 ekin = 20.4817836282247 | erot = 18.9847825923888 | epot = -215.304393191577 | etot = -175.837826970963 +929000 ekin = 20.9504941576429 | erot = 19.7784806309953 | epot = -214.727990541094 | etot = -173.999015752456 +930000 ekin = 21.1315408433683 | erot = 20.6616164444539 | epot = -214.061785502445 | etot = -172.268628214623 +931000 ekin = 21.2634088922109 | erot = 21.9365830714564 | epot = -213.529347543443 | etot = -170.329355579775 +932000 ekin = 21.006213211584 | erot = 21.2825267850011 | epot = -212.999183574852 | etot = -170.710443578267 +933000 ekin = 21.2284411209639 | erot = 20.8232596682586 | epot = -212.371172372981 | etot = -170.319471583758 +934000 ekin = 20.5279385282457 | erot = 20.1701889387579 | epot = -211.858985221721 | etot = -171.160857754718 +935000 ekin = 20.1948548273404 | erot = 19.538371480896 | epot = -211.862647749463 | etot = -172.129421441226 +936000 ekin = 20.1806679134658 | erot = 21.4990281973767 | epot = -212.443949037452 | etot = -170.76425292661 +937000 ekin = 20.0545914091422 | erot = 20.9834617113798 | epot = -213.292670869919 | etot = -172.254617749397 +938000 ekin = 19.8082215701157 | erot = 20.8974589230379 | epot = -214.037804111151 | etot = -173.332123617997 +939000 ekin = 20.3649856793841 | erot = 23.9090631210053 | epot = -214.809663951944 | etot = -170.535615151554 +940000 ekin = 20.9455103352144 | erot = 24.9039051347133 | epot = -215.699887091858 | etot = -169.850471621931 +941000 ekin = 22.0008473383399 | erot = 23.3113935488402 | epot = -216.614986710114 | etot = -171.302745822934 +942000 ekin = 21.6408089485804 | erot = 26.4701413664084 | epot = -217.436072618249 | etot = -169.32512230326 +943000 ekin = 22.0375713327493 | erot = 23.8525644765125 | epot = -218.064504556064 | etot = -172.174368746803 +944000 ekin = 21.3825689791004 | erot = 22.0065856356145 | epot = -218.486120233654 | etot = -175.096965618939 +945000 ekin = 20.850173972681 | erot = 21.1332702356783 | epot = -218.794495873448 | etot = -176.811051665089 +946000 ekin = 20.4139375222148 | erot = 23.6679631776017 | epot = -219.021459743601 | etot = -174.939559043785 +947000 ekin = 20.1906398813672 | erot = 26.5654138598139 | epot = -218.929211499128 | etot = -172.173157757947 +948000 ekin = 20.1586787090284 | erot = 25.3617860657906 | epot = -218.683588417106 | etot = -173.163123642287 +949000 ekin = 20.6015087780768 | erot = 24.0216151369725 | epot = -218.644352518059 | etot = -174.02122860301 +950000 ekin = 20.7471893785302 | erot = 25.3619181001311 | epot = -218.710402012473 | etot = -172.601294533811 +951000 ekin = 20.2569076833938 | erot = 27.0210577095201 | epot = -218.988213515806 | etot = -171.710248122892 +952000 ekin = 20.5584159627657 | erot = 27.2103033079755 | epot = -219.159574869077 | etot = -171.390855598336 +953000 ekin = 21.7412270180337 | erot = 25.7395142553205 | epot = -219.276981606574 | etot = -171.79624033322 +954000 ekin = 22.5769744101438 | erot = 23.3851809606138 | epot = -219.432021398479 | etot = -173.469866027721 +955000 ekin = 22.7540917406293 | erot = 24.0485022563637 | epot = -219.45122924006 | etot = -172.648635243067 +956000 ekin = 23.6959292084454 | erot = 24.2542500120269 | epot = -219.324912206847 | etot = -171.374732986375 +957000 ekin = 24.5172263085672 | erot = 24.1459598029485 | epot = -219.163645858039 | etot = -170.500459746523 +958000 ekin = 25.8225599553336 | erot = 23.6654996104887 | epot = -219.159019217903 | etot = -169.670959652081 +959000 ekin = 26.8068645926446 | erot = 25.0211786091659 | epot = -219.23531458736 | etot = -167.40727138555 +960000 ekin = 26.5999695579089 | erot = 25.6266836486181 | epot = -219.112393893106 | etot = -166.885740686579 +961000 ekin = 27.0539782988757 | erot = 26.1135586378242 | epot = -218.901327623641 | etot = -165.733790686941 +962000 ekin = 27.3128371491059 | erot = 25.6398136135623 | epot = -218.716820658053 | etot = -165.764169895385 +963000 ekin = 27.5776608737564 | erot = 24.2328598021347 | epot = -218.565342926505 | etot = -166.754822250614 +964000 ekin = 28.434847779201 | erot = 23.0688699860552 | epot = -218.32159079768 | etot = -166.817873032424 +965000 ekin = 27.9989611524549 | erot = 21.1729542648574 | epot = -217.935512501719 | etot = -168.763597084407 +966000 ekin = 28.1906276758125 | erot = 19.7596499447264 | epot = -217.551246311047 | etot = -169.600968690508 +967000 ekin = 28.1299488148111 | erot = 19.7764414549918 | epot = -217.022765960343 | etot = -169.11637569054 +968000 ekin = 27.2553372938565 | erot = 18.6432061694697 | epot = -216.345481598031 | etot = -170.446938134704 +969000 ekin = 27.3975194660702 | erot = 16.7046773675797 | epot = -215.471813515321 | etot = -171.369616681671 +970000 ekin = 26.2092304427085 | erot = 16.6741476212952 | epot = -214.618004397777 | etot = -171.734626333774 +971000 ekin = 25.4753520862258 | erot = 16.4961256389214 | epot = -213.774217411075 | etot = -171.802739685927 +972000 ekin = 25.1338150886746 | erot = 17.5885931811208 | epot = -212.941007560394 | etot = -170.218599290598 +973000 ekin = 23.9980459819068 | erot = 19.2413290657419 | epot = -212.209972657659 | etot = -168.97059761001 +974000 ekin = 23.1991915243631 | erot = 20.5621498503079 | epot = -211.643302372093 | etot = -167.881960997422 +975000 ekin = 22.0936708905994 | erot = 23.8925799416044 | epot = -211.258183683576 | etot = -165.271932851372 +976000 ekin = 21.5284614810504 | erot = 24.4823848282085 | epot = -210.871321753255 | etot = -164.860475443996 +977000 ekin = 20.9102492410769 | erot = 21.693728956875 | epot = -210.421620122539 | etot = -167.817641924587 +978000 ekin = 20.5534455754244 | erot = 21.4137671023852 | epot = -210.104378292213 | etot = -168.137165614403 +979000 ekin = 20.4475545334837 | erot = 21.7023482062785 | epot = -209.997680361419 | etot = -167.847777621657 +980000 ekin = 20.0153051482561 | erot = 22.1641624026467 | epot = -209.89453747175 | etot = -167.715069920847 +981000 ekin = 19.2553377922842 | erot = 21.6998257958764 | epot = -209.890607062706 | etot = -168.935443474545 +982000 ekin = 19.3602504755725 | erot = 22.71183002751 | epot = -209.817363885782 | etot = -167.7452833827 +983000 ekin = 19.9918630693289 | erot = 23.202269542363 | epot = -209.824553681854 | etot = -166.630421070162 +984000 ekin = 20.2229931630647 | erot = 22.783376358611 | epot = -209.980959689712 | etot = -166.974590168037 +985000 ekin = 20.1271575518484 | erot = 25.8324951123609 | epot = -210.176274954526 | etot = -164.216622290317 +986000 ekin = 19.8065574143083 | erot = 25.7086232557777 | epot = -210.259482005916 | etot = -164.74430133583 +987000 ekin = 19.8241962308738 | erot = 27.3477557937439 | epot = -210.338061448385 | etot = -163.166109423767 +988000 ekin = 20.5802327460373 | erot = 26.5177798191887 | epot = -210.374636605805 | etot = -163.276624040579 +989000 ekin = 19.8243827036663 | erot = 25.0249543132842 | epot = -210.405555790817 | etot = -165.556218773867 +990000 ekin = 19.6784859521663 | erot = 25.0211614919117 | epot = -210.536148192301 | etot = -165.836500748223 +991000 ekin = 19.8800072497794 | erot = 23.9545983908763 | epot = -210.811356988255 | etot = -166.976751347599 +992000 ekin = 19.9500698690931 | erot = 23.5129947805019 | epot = -211.184932089162 | etot = -167.721867439567 +993000 ekin = 18.937341089784 | erot = 23.1942485295875 | epot = -211.832628892927 | etot = -169.701039273555 +994000 ekin = 19.0566139838972 | erot = 23.5902607657524 | epot = -212.751294519113 | etot = -170.104419769464 +995000 ekin = 19.600538964917 | erot = 24.2017471939332 | epot = -213.671202895863 | etot = -169.868916737012 +996000 ekin = 20.3648160827738 | erot = 24.5056692824139 | epot = -214.567571801734 | etot = -169.697086436546 +997000 ekin = 20.6784197154575 | erot = 22.6383548571427 | epot = -215.397393210187 | etot = -172.080618637587 +998000 ekin = 21.27338897749 | erot = 21.4812766210868 | epot = -216.126312680602 | etot = -173.371647082025 +999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 +1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 + 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 +Loop time of 33.2292 on 4 procs for 1000000 steps with 26 atoms + +Performance: 44.358 ns/day, 0.541 hours/ns, 30094.016 timesteps/s, 782.444 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.626 | 15.644 | 25.979 | 154.5 | 47.08 +Bond | 0.33928 | 0.43429 | 0.52964 | 14.4 | 1.31 +Neigh | 0.007773 | 0.0079158 | 0.008061 | 0.1 | 0.02 +Comm | 4.0659 | 14.948 | 19.566 | 164.9 | 44.99 +Output | 0.089356 | 0.10217 | 0.10917 | 2.4 | 0.31 +Modify | 1.2889 | 1.7411 | 2.1956 | 31.1 | 5.24 +Other | | 0.3515 | | | 1.06 + +Nlocal: 6.5 ave 10 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19.5 ave 23 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 75.25 ave 182 max 25 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:33 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 new file mode 100644 index 0000000000..29d38ba865 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 26 settings made for mass +26 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 22.8379863364631 | erot = 20.8727077214658 | epot = -223.40247948455 | etot = -179.691785426621 +2000 ekin = 22.7811305214841 | erot = 22.642319354707 | epot = -224.256117760205 | etot = -178.832667884014 +3000 ekin = 23.3007102476489 | erot = 24.7866780853993 | epot = -225.012681837824 | etot = -176.925293504776 +4000 ekin = 22.7903421051578 | erot = 24.569247173836 | epot = -225.53962239349 | etot = -178.180033114497 +5000 ekin = 22.19925646023 | erot = 25.6289473462429 | epot = -225.721034396187 | etot = -177.892830589714 +6000 ekin = 22.3860723428343 | erot = 25.7078570981677 | epot = -225.520727206183 | etot = -177.426797765181 +7000 ekin = 22.6093903901514 | erot = 24.8279594754098 | epot = -225.139767140542 | etot = -177.702417274981 +8000 ekin = 22.3366506221221 | erot = 25.3490822995746 | epot = -224.659830672346 | etot = -176.97409775065 +9000 ekin = 22.1017491922176 | erot = 23.8561173282126 | epot = -224.102470196007 | etot = -178.144603675577 +10000 ekin = 21.3469487217786 | erot = 23.034985278251 | epot = -223.591750396367 | etot = -179.209816396337 +11000 ekin = 20.5717104541852 | erot = 24.8615565294047 | epot = -223.484019303241 | etot = -178.050752319652 +12000 ekin = 20.411935484151 | erot = 25.1271441409211 | epot = -223.751373801975 | etot = -178.212294176903 +13000 ekin = 20.2798810279148 | erot = 24.281806390477 | epot = -224.390777503839 | etot = -179.829090085447 +14000 ekin = 19.6242363441233 | erot = 26.8542751690783 | epot = -225.215820819941 | etot = -178.73730930674 +15000 ekin = 20.0818097074935 | erot = 29.2937195480841 | epot = -226.167773981604 | etot = -176.792244726026 +16000 ekin = 19.6823418822516 | erot = 30.3811175824271 | epot = -227.408076260742 | etot = -177.344616796063 +17000 ekin = 19.5450698280734 | erot = 32.5391774659612 | epot = -228.808347823448 | etot = -176.724100529413 +18000 ekin = 20.0756319264279 | erot = 33.5672084608192 | epot = -230.110512386278 | etot = -176.467671999031 +19000 ekin = 19.6603874622079 | erot = 32.528542938808 | epot = -231.207417420873 | etot = -179.018487019857 +20000 ekin = 19.5984395633796 | erot = 31.3606067961676 | epot = -232.171981685224 | etot = -181.212935325677 +21000 ekin = 19.8375798064082 | erot = 31.8939937172914 | epot = -232.880097232772 | etot = -181.148523709072 +22000 ekin = 19.9286085655832 | erot = 30.5391742384594 | epot = -233.322303895413 | etot = -182.85452109137 +23000 ekin = 20.1661434732298 | erot = 30.6973170954371 | epot = -233.687536932121 | etot = -182.824076363455 +24000 ekin = 20.5065436368894 | erot = 30.0297091428477 | epot = -233.956998583432 | etot = -183.420745803695 +25000 ekin = 20.529858609709 | erot = 27.1945410830961 | epot = -233.994416252181 | etot = -186.270016559376 +26000 ekin = 20.699035687076 | erot = 29.09174515188 | epot = -233.720969470337 | etot = -183.930188631381 +27000 ekin = 20.7350777764672 | erot = 28.5961324745054 | epot = -233.307821216305 | etot = -183.976610965332 +28000 ekin = 21.1532240716935 | erot = 27.7486079543453 | epot = -232.966688262262 | etot = -184.064856236223 +29000 ekin = 21.3118506902676 | erot = 25.736471201621 | epot = -232.759622611367 | etot = -185.711300719478 +30000 ekin = 20.9513131899827 | erot = 26.876741160358 | epot = -232.673474007172 | etot = -184.845419656831 +31000 ekin = 21.3216486612277 | erot = 26.2777465254033 | epot = -232.609223688159 | etot = -185.009828501528 +32000 ekin = 22.0969166841928 | erot = 24.7959897585166 | epot = -232.612526553891 | etot = -185.719620111181 +33000 ekin = 22.875370966078 | erot = 24.1467590540463 | epot = -232.688992091586 | etot = -185.666862071462 +34000 ekin = 23.5405053823873 | erot = 22.7415684492007 | epot = -232.615611352503 | etot = -186.333537520915 +35000 ekin = 23.7257555349787 | erot = 26.8191624133874 | epot = -232.23498680623 | etot = -181.690068857864 +36000 ekin = 23.2515945340346 | erot = 23.8280794869285 | epot = -231.753024246269 | etot = -184.673350225306 +37000 ekin = 23.8513426401361 | erot = 25.6368246142449 | epot = -231.060980894716 | etot = -181.572813640335 +38000 ekin = 23.8781935722645 | erot = 22.7747736894791 | epot = -230.152104757751 | etot = -183.499137496008 +39000 ekin = 23.3884393320053 | erot = 22.6925700673075 | epot = -229.140534316443 | etot = -183.05952491713 +40000 ekin = 22.7413687353909 | erot = 21.4736378452411 | epot = -228.265631373339 | etot = -184.050624792707 +41000 ekin = 23.2348935054145 | erot = 21.0108525021673 | epot = -227.75573531584 | etot = -183.509989308258 +42000 ekin = 23.3940171890425 | erot = 22.1904243568237 | epot = -227.643506146239 | etot = -182.059064600373 +43000 ekin = 23.2681022018539 | erot = 21.7837756583263 | epot = -227.855518729869 | etot = -182.803640869689 +44000 ekin = 23.5393535337972 | erot = 20.7730908198455 | epot = -228.246566278463 | etot = -183.93412192482 +45000 ekin = 24.1405649747358 | erot = 20.1728652780817 | epot = -228.807425059799 | etot = -184.493994806982 +46000 ekin = 24.585245817982 | erot = 21.0236670642408 | epot = -229.213686304167 | etot = -183.604773421944 +47000 ekin = 24.1560413910622 | erot = 19.6811193727542 | epot = -229.413234324251 | etot = -185.576073560435 +48000 ekin = 23.5246878727431 | erot = 19.721180663017 | epot = -229.434759182691 | etot = -186.188890646931 +49000 ekin = 23.1670415745661 | erot = 22.5501021659482 | epot = -229.177266193688 | etot = -183.460122453174 +50000 ekin = 22.8223612259816 | erot = 22.567605149626 | epot = -228.600859944765 | etot = -183.210893569157 +51000 ekin = 22.9120987888545 | erot = 21.0527888961203 | epot = -227.77037262561 | etot = -183.805484940635 +52000 ekin = 22.187626079843 | erot = 20.5194847365121 | epot = -226.835169897986 | etot = -184.128059081631 +53000 ekin = 21.3650052806676 | erot = 20.2770735131344 | epot = -225.807155710179 | etot = -184.165076916377 +54000 ekin = 20.4303417025859 | erot = 17.9973021512008 | epot = -224.896097666587 | etot = -186.468453812801 +55000 ekin = 19.714913763396 | erot = 18.5590407326034 | epot = -224.06259658443 | etot = -185.788642088431 +56000 ekin = 19.685159503242 | erot = 20.0732971833202 | epot = -223.279023832763 | etot = -183.520567146201 +57000 ekin = 19.060196259904 | erot = 18.256095629202 | epot = -222.84333391372 | etot = -185.527042024614 +58000 ekin = 18.5841091049986 | erot = 19.1515036320309 | epot = -222.696024269362 | etot = -184.960411532333 +59000 ekin = 18.0414625414599 | erot = 18.2275847003703 | epot = -222.821981249891 | etot = -186.55293400806 +60000 ekin = 18.2103913071538 | erot = 18.4755642418172 | epot = -223.234305836724 | etot = -186.548350287753 +61000 ekin = 17.9869947125514 | erot = 22.4458503852164 | epot = -223.797760245785 | etot = -183.364915148017 +62000 ekin = 18.1431070502485 | erot = 21.7652022985207 | epot = -224.318306232552 | etot = -184.409996883783 +63000 ekin = 17.973357520257 | erot = 21.6688824771829 | epot = -224.735623623494 | etot = -185.093383626054 +64000 ekin = 17.8102495654737 | erot = 21.8723940899094 | epot = -225.323991291355 | etot = -185.641347635972 +65000 ekin = 18.0338529130483 | erot = 22.1181740951059 | epot = -225.877150411024 | etot = -185.72512340287 +66000 ekin = 18.1822893834801 | erot = 21.7465005263719 | epot = -226.185684363613 | etot = -186.256894453761 +67000 ekin = 18.5240194292997 | erot = 23.3964917870366 | epot = -226.365163861592 | etot = -184.444652645256 +68000 ekin = 18.5155376828975 | erot = 20.9719183620335 | epot = -226.451473665725 | etot = -186.964017620794 +69000 ekin = 18.6323014683072 | erot = 20.588171070637 | epot = -226.648083130375 | etot = -187.427610591431 +70000 ekin = 19.5343933745558 | erot = 17.5472322005953 | epot = -226.977679956235 | etot = -189.896054381084 +71000 ekin = 20.2276605685904 | erot = 16.3663260398183 | epot = -227.393323574632 | etot = -190.799336966224 +72000 ekin = 20.3130284812279 | erot = 16.4497414610662 | epot = -228.013381961156 | etot = -191.250612018862 +73000 ekin = 21.0477998518383 | erot = 15.4406791831341 | epot = -228.675590564562 | etot = -192.187111529589 +74000 ekin = 21.7371512650598 | erot = 17.5352725761175 | epot = -229.494527276336 | etot = -190.222103435159 +75000 ekin = 22.6680122759915 | erot = 18.5419401178599 | epot = -230.463408123768 | etot = -189.253455729917 +76000 ekin = 23.0346115082234 | erot = 19.8636379382539 | epot = -231.254905942531 | etot = -188.356656496053 +77000 ekin = 23.2797429827865 | erot = 19.7434715156692 | epot = -231.721208677509 | etot = -188.697994179053 +78000 ekin = 23.4106393811464 | erot = 19.4211385461251 | epot = -231.892259154973 | etot = -189.060481227701 +79000 ekin = 23.4632537757978 | erot = 18.8653049537082 | epot = -231.690998177985 | etot = -189.362439448479 +80000 ekin = 23.3884971334889 | erot = 18.1174271773692 | epot = -231.118174876358 | etot = -189.6122505655 +81000 ekin = 23.5022754315906 | erot = 17.1755695884554 | epot = -230.398467043008 | etot = -189.720622022962 +82000 ekin = 23.0472842217945 | erot = 17.2373445724549 | epot = -229.638468243904 | etot = -189.353839449655 +83000 ekin = 21.5042588722365 | erot = 16.786367445308 | epot = -228.921540236372 | etot = -190.630913918827 +84000 ekin = 22.1329940094216 | erot = 16.2632055631471 | epot = -228.335250260719 | etot = -189.93905068815 +85000 ekin = 20.9154057430379 | erot = 16.6557644544218 | epot = -227.803085954943 | etot = -190.231915757484 +86000 ekin = 20.6981517687592 | erot = 18.6120855140407 | epot = -227.283699712715 | etot = -187.973462429915 +87000 ekin = 20.7059776963377 | erot = 18.1357410469598 | epot = -226.805480829165 | etot = -187.963762085867 +88000 ekin = 20.5112535017457 | erot = 17.8809983821762 | epot = -226.459696318129 | etot = -188.067444434207 +89000 ekin = 20.6525596514182 | erot = 20.4133880492623 | epot = -226.205468820861 | etot = -185.139521120181 +90000 ekin = 20.695293192409 | erot = 20.3370512782838 | epot = -225.953852764959 | etot = -184.921508294267 +91000 ekin = 19.7682690703159 | erot = 23.8787808356902 | epot = -225.655385288229 | etot = -182.008335382223 +92000 ekin = 19.6828792607911 | erot = 22.5766537107148 | epot = -225.535582585193 | etot = -183.276049613687 +93000 ekin = 19.3048520995758 | erot = 20.6317228268703 | epot = -225.547774602348 | etot = -185.611199675902 +94000 ekin = 19.028411935034 | erot = 20.0568093447086 | epot = -225.530355910562 | etot = -186.445134630819 +95000 ekin = 18.5452655948058 | erot = 22.9286015621929 | epot = -225.523849045322 | etot = -184.049981888323 +96000 ekin = 18.3728256439782 | erot = 25.039495486179 | epot = -225.537862748503 | etot = -182.125541618346 +97000 ekin = 17.9426894203414 | erot = 28.5848563795549 | epot = -225.638824537989 | etot = -179.111278738092 +98000 ekin = 17.5850264746273 | erot = 26.5739649306284 | epot = -225.648647927869 | etot = -181.489656522613 +99000 ekin = 17.3808762582936 | erot = 24.7289180187015 | epot = -225.594130307751 | etot = -183.484336030756 +100000 ekin = 17.3273680270292 | erot = 22.7273796979409 | epot = -225.299321148282 | etot = -185.244573423312 +101000 ekin = 17.0042319903592 | erot = 20.8052793029198 | epot = -225.102935121042 | etot = -187.293423827763 +102000 ekin = 17.05502613973 | erot = 21.316603586839 | epot = -224.890904735916 | etot = -186.519275009347 +103000 ekin = 17.2263904973081 | erot = 20.3710964353458 | epot = -224.753273552475 | etot = -187.155786619821 +104000 ekin = 16.7943747317823 | erot = 21.7185799033818 | epot = -224.555386740442 | etot = -186.042432105278 +105000 ekin = 16.6865175024786 | erot = 20.0200455556502 | epot = -224.47221260965 | etot = -187.765649551522 +106000 ekin = 16.5925867843767 | erot = 21.7048075291456 | epot = -224.380087441128 | etot = -186.082693127606 +107000 ekin = 17.2054452998434 | erot = 22.6546685111546 | epot = -224.481631442089 | etot = -184.621517631091 +108000 ekin = 16.9267033337673 | erot = 23.5631418034102 | epot = -224.898081411902 | etot = -184.408236274724 +109000 ekin = 17.3821452346864 | erot = 25.9049365088352 | epot = -225.621226955643 | etot = -182.334145212121 +110000 ekin = 17.5124448065073 | erot = 27.8801611895846 | epot = -226.410419972689 | etot = -181.017813976598 +111000 ekin = 18.5487245393564 | erot = 25.6736058140268 | epot = -227.167416210036 | etot = -182.945085856652 +112000 ekin = 19.8365999588111 | erot = 24.2751230291775 | epot = -227.944028021488 | etot = -183.832305033499 +113000 ekin = 20.1722859000849 | erot = 25.3603047130775 | epot = -228.958826647654 | etot = -183.426236034491 +114000 ekin = 20.2870180696113 | erot = 25.6800990417157 | epot = -230.17458939254 | etot = -184.207472281213 +115000 ekin = 21.3318566501428 | erot = 27.1697329853562 | epot = -231.444909631325 | etot = -182.943319995826 +116000 ekin = 22.4210844135644 | erot = 26.004420936002 | epot = -232.710476417833 | etot = -184.284971068267 +117000 ekin = 24.3405871824212 | erot = 25.2077444956265 | epot = -233.933190998453 | etot = -184.384859320406 +118000 ekin = 25.0884094969948 | erot = 26.5527557651617 | epot = -235.048390081924 | etot = -183.407224819767 +119000 ekin = 25.4315051787003 | erot = 26.1546643641889 | epot = -235.858317413788 | etot = -184.272147870899 +120000 ekin = 24.9629495355357 | erot = 25.2895225128999 | epot = -236.253529746916 | etot = -186.00105769848 +121000 ekin = 26.094755391151 | erot = 26.5212744850534 | epot = -236.079647472315 | etot = -183.46361759611 +122000 ekin = 26.1701918491875 | erot = 24.3510759857483 | epot = -235.493876868904 | etot = -184.972609033969 +123000 ekin = 26.4005875446556 | erot = 20.1865632708939 | epot = -234.709375372604 | etot = -188.122224557054 +124000 ekin = 26.3381579249386 | erot = 19.6639335950121 | epot = -233.989222703183 | etot = -187.987131183233 +125000 ekin = 25.4027453417305 | erot = 19.6503648681598 | epot = -233.10224654375 | etot = -188.04913633386 +126000 ekin = 25.3255704653777 | erot = 20.0698371771056 | epot = -232.162556032928 | etot = -186.767148390445 +127000 ekin = 25.0742564529078 | erot = 19.3577482138169 | epot = -231.22010681212 | etot = -186.788102145396 +128000 ekin = 24.1452145463861 | erot = 20.722592883018 | epot = -230.30707206278 | etot = -185.439264633376 +129000 ekin = 24.1836343798902 | erot = 21.1668068192837 | epot = -229.557734556381 | etot = -184.207293357207 +130000 ekin = 23.6272916857115 | erot = 21.0608635320181 | epot = -228.86842777514 | etot = -184.180272557411 +131000 ekin = 23.7733250641655 | erot = 21.7026182128681 | epot = -228.196470483987 | etot = -182.720527206954 +132000 ekin = 22.235523086447 | erot = 22.2423990709498 | epot = -227.377132642704 | etot = -182.899210485307 +133000 ekin = 21.7697258915644 | erot = 21.0688536119307 | epot = -226.678873870809 | etot = -183.840294367314 +134000 ekin = 22.0334013998118 | erot = 23.6876876537064 | epot = -226.110477401204 | etot = -180.389388347686 +135000 ekin = 21.2888725174031 | erot = 23.8731522967533 | epot = -225.586596896472 | etot = -180.424572082316 +136000 ekin = 21.1112833844234 | erot = 23.1441906006998 | epot = -225.02986093909 | etot = -180.774386953966 +137000 ekin = 20.3417544623754 | erot = 19.8373378818128 | epot = -224.306720617089 | etot = -184.127628272901 +138000 ekin = 20.6378655675457 | erot = 20.7041461431297 | epot = -223.935090515208 | etot = -182.593078804533 +139000 ekin = 20.6358768684418 | erot = 19.6349119675149 | epot = -223.695388728766 | etot = -183.42459989281 +140000 ekin = 21.2970180334091 | erot = 20.9859430093584 | epot = -223.44632370732 | etot = -181.163362664552 +141000 ekin = 20.7458666897953 | erot = 22.008168038219 | epot = -223.471675354103 | etot = -180.717640626089 +142000 ekin = 21.6581543402664 | erot = 22.1925330545729 | epot = -223.759999018087 | etot = -179.909311623248 +143000 ekin = 22.137676382598 | erot = 19.8438720355801 | epot = -223.992076444275 | etot = -182.010528026097 +144000 ekin = 21.4512214487569 | erot = 21.2911862274696 | epot = -224.211315350262 | etot = -181.468907674035 +145000 ekin = 21.1677590228455 | erot = 20.1765379829327 | epot = -224.433855912986 | etot = -183.089558907207 +146000 ekin = 21.2954143160548 | erot = 22.315786511802 | epot = -224.708745433142 | etot = -181.097544605285 +147000 ekin = 20.9304440285978 | erot = 24.2948847043021 | epot = -224.826442145057 | etot = -179.601113412157 +148000 ekin = 20.9920002123677 | erot = 25.1867007165295 | epot = -225.027893064869 | etot = -178.849192135972 +149000 ekin = 20.4937916688861 | erot = 25.3412194127539 | epot = -225.235228138764 | etot = -179.400217057124 +150000 ekin = 20.240788496008 | erot = 24.5936585831824 | epot = -225.22294490262 | etot = -180.38849782343 +151000 ekin = 20.1765587397768 | erot = 23.3198992588029 | epot = -224.965480891794 | etot = -181.469022893215 +152000 ekin = 19.9049224846628 | erot = 22.8007918896868 | epot = -224.714024114794 | etot = -182.008309740445 +153000 ekin = 20.2049676657018 | erot = 22.194787629535 | epot = -224.584122527196 | etot = -182.184367231959 +154000 ekin = 20.2787333086907 | erot = 23.5668471416538 | epot = -224.632505362968 | etot = -180.786924912624 +155000 ekin = 20.54327508537 | erot = 21.0208344632846 | epot = -225.11524693997 | etot = -183.551137391316 +156000 ekin = 21.1891534249123 | erot = 21.9641402966851 | epot = -225.922181500193 | etot = -182.768887778596 +157000 ekin = 21.9241933405022 | erot = 22.2820243127273 | epot = -226.791928428935 | etot = -182.585710775706 +158000 ekin = 22.1128564636274 | erot = 21.6071323400673 | epot = -227.681294121914 | etot = -183.961305318219 +159000 ekin = 21.9706527338173 | erot = 23.0889220586676 | epot = -228.293622590392 | etot = -183.234047797907 +160000 ekin = 22.1766068917265 | erot = 24.537009024834 | epot = -228.724261272436 | etot = -182.010645355876 +161000 ekin = 22.2585263955668 | erot = 26.3988206054411 | epot = -229.153198320277 | etot = -180.495851319269 +162000 ekin = 23.9956799056614 | erot = 29.0208643540612 | epot = -229.511788677983 | etot = -176.49524441826 +163000 ekin = 24.0427671853836 | erot = 28.5149092203014 | epot = -229.882700364651 | etot = -177.325023958966 +164000 ekin = 24.6404986309622 | erot = 29.8954353563838 | epot = -230.05653220386 | etot = -175.520598216514 +165000 ekin = 25.37837451169 | erot = 29.3458474374449 | epot = -230.021956695543 | etot = -175.297734746409 +166000 ekin = 24.5018301159861 | erot = 27.0572013521953 | epot = -229.807404132493 | etot = -178.248372664311 +167000 ekin = 24.3635902860623 | erot = 25.1004090825066 | epot = -229.418996399617 | etot = -179.954997031048 +168000 ekin = 24.0782799291434 | erot = 23.6106192667051 | epot = -228.790493183835 | etot = -181.101593987986 +169000 ekin = 23.5408370855421 | erot = 21.779214731184 | epot = -228.096753694582 | etot = -182.776701877856 +170000 ekin = 23.3042056991829 | erot = 22.5887621937051 | epot = -227.644704595797 | etot = -181.751736702909 +171000 ekin = 23.1139069856327 | erot = 25.56161061645 | epot = -227.386750672406 | etot = -178.711233070323 +172000 ekin = 22.4125455911307 | erot = 23.9879390948077 | epot = -227.478440821498 | etot = -181.07795613556 +173000 ekin = 21.1650772689554 | erot = 24.037053824746 | epot = -228.027795739756 | etot = -182.825664646054 +174000 ekin = 21.5377174768009 | erot = 25.6623168386594 | epot = -228.810113267544 | etot = -181.610078952084 +175000 ekin = 21.2673885173618 | erot = 25.3358091366212 | epot = -229.601669873776 | etot = -182.998472219792 +176000 ekin = 22.0549078764628 | erot = 25.1987886573552 | epot = -230.199173516198 | etot = -182.94547698238 +177000 ekin = 22.1952451140842 | erot = 26.2074019384157 | epot = -230.449490408395 | etot = -182.046843355895 +178000 ekin = 22.6474601747908 | erot = 23.8569097796671 | epot = -230.486903876126 | etot = -183.982533921668 +179000 ekin = 22.5332951614051 | erot = 24.1586648743825 | epot = -230.249582873377 | etot = -183.55762283759 +180000 ekin = 22.9130954884035 | erot = 22.1104613694639 | epot = -229.757677624187 | etot = -184.73412076632 +181000 ekin = 22.5830672584554 | erot = 20.450357914035 | epot = -229.205005015184 | etot = -186.171579842693 +182000 ekin = 21.7744390453032 | erot = 20.3565453634741 | epot = -228.578765211469 | etot = -186.447780802691 +183000 ekin = 21.3156414739578 | erot = 21.1055168403748 | epot = -227.936610643158 | etot = -185.515452328825 +184000 ekin = 21.4060237522632 | erot = 20.8540585363569 | epot = -227.278789217958 | etot = -185.018706929338 +185000 ekin = 21.4522029742182 | erot = 19.9268287024307 | epot = -226.747540479433 | etot = -185.368508802785 +186000 ekin = 21.1983246906017 | erot = 21.4683722301386 | epot = -226.354347511139 | etot = -183.687650590399 +187000 ekin = 19.690535005356 | erot = 21.6640179195446 | epot = -225.994223499083 | etot = -184.639670574183 +188000 ekin = 19.3802922890703 | erot = 20.3716521999867 | epot = -225.572007065283 | etot = -185.820062576226 +189000 ekin = 18.4695751736414 | erot = 20.9528614806743 | epot = -225.247637250638 | etot = -185.825200596322 +190000 ekin = 17.4681116945173 | erot = 22.2496740454142 | epot = -224.805249640785 | etot = -185.087463900853 +191000 ekin = 16.6191337946719 | erot = 21.4193312202814 | epot = -224.294610310801 | etot = -186.256145295848 +192000 ekin = 16.0143800470349 | erot = 23.3693680596585 | epot = -223.718710211147 | etot = -184.334962104454 +193000 ekin = 15.7997901257216 | erot = 22.8225508042988 | epot = -223.089938646114 | etot = -184.467597716093 +194000 ekin = 15.2217453118598 | erot = 22.7325306996813 | epot = -222.625275149846 | etot = -184.670999138305 +195000 ekin = 15.1719099531695 | erot = 22.4876618724485 | epot = -222.099560622719 | etot = -184.439988797101 +196000 ekin = 15.3343672188822 | erot = 20.7775889118734 | epot = -221.597631501452 | etot = -185.485675370697 +197000 ekin = 14.766048091889 | erot = 19.7842334059676 | epot = -221.252213948545 | etot = -186.701932450688 +198000 ekin = 14.7770693853773 | erot = 20.3688380244553 | epot = -220.957884756875 | etot = -185.811977347042 +199000 ekin = 14.6937058517326 | erot = 22.6205548299113 | epot = -220.829895321234 | etot = -183.51563463959 +200000 ekin = 15.8653653492245 | erot = 20.8741496651364 | epot = -220.921168840223 | etot = -184.181653825862 +201000 ekin = 16.8728289108128 | erot = 23.0954953178473 | epot = -221.24134564708 | etot = -181.27302141842 +202000 ekin = 17.1574797353138 | erot = 22.285557506037 | epot = -221.513124761678 | etot = -182.070087520327 +203000 ekin = 18.4748883214853 | erot = 21.1472224923989 | epot = -221.731230109427 | etot = -182.109119295543 +204000 ekin = 19.2325496005105 | erot = 20.9923779560698 | epot = -221.821935938326 | etot = -181.597008381746 +205000 ekin = 18.4255902998036 | erot = 21.6289651382083 | epot = -222.10565061528 | etot = -182.051095177268 +206000 ekin = 18.5468871013068 | erot = 22.2892911055978 | epot = -222.480026344849 | etot = -181.643848137944 +207000 ekin = 18.9799810220236 | erot = 25.3769178031176 | epot = -222.656627081049 | etot = -178.299728255907 +208000 ekin = 18.985044800951 | erot = 26.4647809474189 | epot = -222.71751731042 | etot = -177.26769156205 +209000 ekin = 19.7564462509297 | erot = 23.7060464556116 | epot = -222.835034583459 | etot = -179.372541876917 +210000 ekin = 18.930059047627 | erot = 21.9791265973624 | epot = -222.75013900049 | etot = -181.840953355501 +211000 ekin = 19.3637206258675 | erot = 20.2144155977342 | epot = -222.884011041863 | etot = -183.305874818262 +212000 ekin = 18.6127906086045 | erot = 18.7836957734051 | epot = -223.131977986675 | etot = -185.735491604666 +213000 ekin = 18.6207275953171 | erot = 18.079576040676 | epot = -223.568944156785 | etot = -186.868640520792 +214000 ekin = 18.0525593583566 | erot = 20.9785428305194 | epot = -224.281741393784 | etot = -185.250639204908 +215000 ekin = 18.4181697813342 | erot = 21.5844731751551 | epot = -225.36589716156 | etot = -185.363254205071 +216000 ekin = 18.1283838147148 | erot = 26.0258037718262 | epot = -226.609028691632 | etot = -182.454841105091 +217000 ekin = 18.5976564529797 | erot = 25.2672310084213 | epot = -227.604708371557 | etot = -183.739820910156 +218000 ekin = 18.6146376310641 | erot = 23.8235521999893 | epot = -228.575434081834 | etot = -186.13724425078 +219000 ekin = 19.3665245563789 | erot = 24.0423091654174 | epot = -229.487172233029 | etot = -186.078338511233 +220000 ekin = 19.0674806968353 | erot = 24.8437141420456 | epot = -230.380897501689 | etot = -186.469702662808 +221000 ekin = 18.7605746437215 | erot = 26.6882095060636 | epot = -231.213347501054 | etot = -185.764563351269 +222000 ekin = 18.2601086357985 | erot = 26.2872383665376 | epot = -231.899871459307 | etot = -187.352524456971 +223000 ekin = 18.450698620632 | erot = 26.0465542803085 | epot = -232.337267696155 | etot = -187.840014795214 +224000 ekin = 18.9891330599031 | erot = 27.8638375428931 | epot = -232.528415379388 | etot = -185.675444776592 +225000 ekin = 19.4927747283068 | erot = 25.801864264556 | epot = -232.780900379235 | etot = -187.486261386372 +226000 ekin = 19.1531460973279 | erot = 30.4806630263034 | epot = -233.077183634691 | etot = -183.44337451106 +227000 ekin = 18.60714463341 | erot = 30.1777908886287 | epot = -232.964109027209 | etot = -184.179173505171 +228000 ekin = 18.4858074214198 | erot = 31.561135296702 | epot = -232.632194016111 | etot = -182.585251297989 +229000 ekin = 18.121165512591 | erot = 31.2764316650807 | epot = -232.253052683513 | etot = -182.855455505842 +230000 ekin = 17.8908234673042 | erot = 27.5438052529654 | epot = -231.968720310839 | etot = -186.534091590569 +231000 ekin = 17.4046011153877 | erot = 24.8124690524392 | epot = -231.614857480412 | etot = -189.397787312585 +232000 ekin = 16.726949239043 | erot = 25.4479901290198 | epot = -231.298988676823 | etot = -189.12404930876 +233000 ekin = 17.4181301789806 | erot = 25.6698394160172 | epot = -231.284274641405 | etot = -188.196305046407 +234000 ekin = 17.2837229866899 | erot = 24.7490838826286 | epot = -231.292369116174 | etot = -189.259562246856 +235000 ekin = 17.8418429383167 | erot = 21.8691418097328 | epot = -231.251575822849 | etot = -191.5405910748 +236000 ekin = 18.2280444396042 | erot = 22.4776949586945 | epot = -231.507293467971 | etot = -190.801554069672 +237000 ekin = 17.5170325906195 | erot = 23.8831905837694 | epot = -232.09911142057 | etot = -190.698888246182 +238000 ekin = 17.5370495415089 | erot = 23.1397896153992 | epot = -232.813601469978 | etot = -192.13676231307 +239000 ekin = 18.5035461424359 | erot = 23.6314853899781 | epot = -233.424851371331 | etot = -191.289819838917 +240000 ekin = 18.2400558551285 | erot = 25.7782971635906 | epot = -233.735423678076 | etot = -189.717070659357 +241000 ekin = 18.3026727766783 | erot = 24.4472869908134 | epot = -233.913575321003 | etot = -191.163615553511 +242000 ekin = 17.7115212204843 | erot = 24.995729162613 | epot = -234.050352631169 | etot = -191.343102248072 +243000 ekin = 17.2078487224333 | erot = 23.9090981344856 | epot = -234.125136273026 | etot = -193.008189416107 +244000 ekin = 16.2099036691328 | erot = 23.5424124480185 | epot = -234.271072794161 | etot = -194.51875667701 +245000 ekin = 16.2853237680124 | erot = 25.6013260460874 | epot = -234.567326279749 | etot = -192.680676465649 +246000 ekin = 15.9877124738648 | erot = 26.4618528423917 | epot = -234.907254123649 | etot = -192.457688807393 +247000 ekin = 16.278912642661 | erot = 25.6305025080533 | epot = -235.38224025519 | etot = -193.472825104476 +248000 ekin = 16.1891212016019 | erot = 26.7270438066868 | epot = -235.85693800343 | etot = -192.940772995142 +249000 ekin = 16.2464500192795 | erot = 27.0261014884008 | epot = -236.177986894745 | etot = -192.905435387065 +250000 ekin = 15.9341143953265 | erot = 30.8738949363089 | epot = -236.535496633727 | etot = -189.727487302092 +251000 ekin = 15.8028184849003 | erot = 32.1505879831005 | epot = -236.688974719602 | etot = -188.735568251601 +252000 ekin = 16.7909168467857 | erot = 32.8335558099614 | epot = -236.645831434934 | etot = -187.021358778187 +253000 ekin = 16.9139273743643 | erot = 29.2781158099218 | epot = -236.579277646039 | etot = -190.387234461753 +254000 ekin = 16.6934725608083 | erot = 29.105191471631 | epot = -236.457570337498 | etot = -190.658906305059 +255000 ekin = 16.9530894051165 | erot = 28.561900354835 | epot = -236.494291914548 | etot = -190.979302154596 +256000 ekin = 16.8565757743705 | erot = 26.1542309529602 | epot = -236.815950729242 | etot = -193.805144001911 +257000 ekin = 16.585149543856 | erot = 27.2044624689905 | epot = -237.076180448211 | etot = -193.286568435365 +258000 ekin = 16.9649893297413 | erot = 29.5003144318717 | epot = -237.125813775239 | etot = -190.660510013626 +259000 ekin = 16.8759816443281 | erot = 28.8592698754747 | epot = -237.185288834274 | etot = -191.450037314471 +260000 ekin = 16.9796890464332 | erot = 27.618877966906 | epot = -237.312226590128 | etot = -192.713659576789 +261000 ekin = 17.1257291800673 | erot = 26.9320058611979 | epot = -237.262614695238 | etot = -193.204879653972 +262000 ekin = 17.6923394447622 | erot = 27.2700259360803 | epot = -237.143815143362 | etot = -192.18144976252 +263000 ekin = 17.8430352696419 | erot = 25.086676238323 | epot = -236.946345380794 | etot = -194.016633872829 +264000 ekin = 18.0391753861997 | erot = 26.3317958950567 | epot = -236.678672413504 | etot = -192.307701132247 +265000 ekin = 18.013924761071 | erot = 25.5680520302975 | epot = -236.424056901965 | etot = -192.842080110596 +266000 ekin = 17.6154269767062 | erot = 23.675123094962 | epot = -235.997667559883 | etot = -194.707117488214 +267000 ekin = 17.6622486381387 | erot = 26.2267112931792 | epot = -235.553502063923 | etot = -191.664542132605 +268000 ekin = 17.8125223357387 | erot = 27.363444164387 | epot = -235.09406638475 | etot = -189.918099884624 +269000 ekin = 17.4475328870398 | erot = 28.702098419643 | epot = -234.302641461941 | etot = -188.153010155258 +270000 ekin = 17.3046917858623 | erot = 29.7195013929747 | epot = -233.361041913271 | etot = -186.336848734434 +271000 ekin = 17.142474619254 | erot = 29.9663485879831 | epot = -232.456072910032 | etot = -185.347249702795 +272000 ekin = 17.1520876922752 | erot = 28.8349700847661 | epot = -231.55505567112 | etot = -185.567997894079 +273000 ekin = 16.529132536504 | erot = 28.0012512077314 | epot = -230.483093897511 | etot = -185.952710153276 +274000 ekin = 16.0104360170946 | erot = 26.9274909329307 | epot = -229.230529801711 | etot = -186.292602851686 +275000 ekin = 15.5159445897247 | erot = 25.0461733638716 | epot = -227.842923326835 | etot = -187.280805373238 +276000 ekin = 15.3290449735773 | erot = 22.6013849304136 | epot = -226.645721417409 | etot = -188.715291513418 +277000 ekin = 14.8998254086663 | erot = 21.4368139643109 | epot = -225.632942921213 | etot = -189.296303548235 +278000 ekin = 14.6883229783611 | erot = 21.764246814846 | epot = -224.505045285419 | etot = -188.052475492212 +279000 ekin = 14.8047270727149 | erot = 21.9101300703525 | epot = -223.591887497535 | etot = -186.877030354468 +280000 ekin = 15.1052613957242 | erot = 21.2019638470283 | epot = -222.930554266676 | etot = -186.623329023924 +281000 ekin = 15.9185405703085 | erot = 22.7554995785104 | epot = -222.496264131452 | etot = -183.822223982633 +282000 ekin = 15.7118745407237 | erot = 21.6184112020448 | epot = -222.111847398432 | etot = -184.781561655664 +283000 ekin = 15.6333488922702 | erot = 21.465780561396 | epot = -221.697448312628 | etot = -184.598318858962 +284000 ekin = 15.959853189633 | erot = 21.5564118521706 | epot = -221.456027263584 | etot = -183.93976222178 +285000 ekin = 16.1804948749226 | erot = 20.7957823598973 | epot = -221.442032618529 | etot = -184.465755383709 +286000 ekin = 16.2437780433302 | erot = 22.0029966684091 | epot = -221.48947785587 | etot = -183.242703144131 +287000 ekin = 16.5860527634174 | erot = 21.2347797551117 | epot = -221.681437402569 | etot = -183.86060488404 +288000 ekin = 17.4777982920666 | erot = 22.9676186033132 | epot = -222.210097097494 | etot = -181.764680202114 +289000 ekin = 19.2022256495172 | erot = 21.806988434862 | epot = -223.03555219086 | etot = -182.026338106481 +290000 ekin = 20.6029736081834 | erot = 21.6756942552161 | epot = -223.927958525587 | etot = -181.649290662188 +291000 ekin = 21.0325637238795 | erot = 25.0635435951381 | epot = -224.954298339301 | etot = -178.858191020283 +292000 ekin = 21.9992014565845 | erot = 24.5675448811519 | epot = -226.014147345555 | etot = -179.447401007819 +293000 ekin = 22.8449936736823 | erot = 26.0971097085354 | epot = -227.039865181468 | etot = -178.09776179925 +294000 ekin = 24.2424273090434 | erot = 22.3242335931344 | epot = -227.698192270626 | etot = -181.131531368448 +295000 ekin = 25.1430321033927 | erot = 22.81093656589 | epot = -228.272133548427 | etot = -180.318164879144 +296000 ekin = 25.4190616181137 | erot = 23.5935920052844 | epot = -228.827919142591 | etot = -179.815265519193 +297000 ekin = 24.1157580511247 | erot = 24.5278953829289 | epot = -229.421950081214 | etot = -180.77829664716 +298000 ekin = 24.1091297661069 | erot = 24.3527158051324 | epot = -229.912795380237 | etot = -181.450949808998 +299000 ekin = 24.1889413361173 | erot = 28.3512815530446 | epot = -230.356799401626 | etot = -177.816576512464 +300000 ekin = 24.2163939347386 | erot = 26.6122585649448 | epot = -230.754469972665 | etot = -179.925817472982 +301000 ekin = 23.9473801903426 | erot = 27.8600078683744 | epot = -231.048868063292 | etot = -179.241480004575 +302000 ekin = 23.6699655332583 | erot = 27.5610103980966 | epot = -231.2462622361 | etot = -180.015286304745 +303000 ekin = 23.8797875069283 | erot = 29.2034880593161 | epot = -231.3115724611 | etot = -178.228296894856 +304000 ekin = 22.73106672979 | erot = 27.7503022429659 | epot = -231.512470993041 | etot = -181.031102020285 +305000 ekin = 22.1016085656468 | erot = 27.0493993901605 | epot = -231.718355828267 | etot = -182.56734787246 +306000 ekin = 21.3693097984681 | erot = 26.2537086929049 | epot = -231.891297103593 | etot = -184.26827861222 +307000 ekin = 21.0324320589055 | erot = 24.6230768163623 | epot = -232.14138641287 | etot = -186.485877537602 +308000 ekin = 20.1154566391106 | erot = 21.7787557790717 | epot = -232.402656379528 | etot = -190.508443961346 +309000 ekin = 19.6646153697248 | erot = 24.2524356353678 | epot = -232.726752497782 | etot = -188.809701492689 +310000 ekin = 19.506055878272 | erot = 23.0558815582429 | epot = -232.894728269794 | etot = -190.332790833279 +311000 ekin = 19.4366809731017 | erot = 23.3044474838376 | epot = -232.852507372457 | etot = -190.111378915517 +312000 ekin = 18.9851206753984 | erot = 23.3056434770267 | epot = -232.658571091316 | etot = -190.367806938891 +313000 ekin = 18.456476357187 | erot = 22.3541198734799 | epot = -232.226835699179 | etot = -191.416239468512 +314000 ekin = 17.5964963597534 | erot = 24.280152514809 | epot = -231.840379924947 | etot = -189.963731050385 +315000 ekin = 17.4204244485737 | erot = 23.6514203760144 | epot = -231.530486492869 | etot = -190.45864166828 +316000 ekin = 16.1724163728655 | erot = 22.698801275189 | epot = -231.308288231255 | etot = -192.4370705832 +317000 ekin = 16.1754961975214 | erot = 24.7458837009842 | epot = -231.086735374031 | etot = -190.165355475525 +318000 ekin = 15.6276186513821 | erot = 25.4598581999699 | epot = -230.874800576949 | etot = -189.787323725597 +319000 ekin = 15.2218658312374 | erot = 26.310179302591 | epot = -230.890983487464 | etot = -189.358938353635 +320000 ekin = 14.5086838632118 | erot = 25.5779207778604 | epot = -230.835599614339 | etot = -190.748994973267 +321000 ekin = 14.3605129926004 | erot = 24.3299501149204 | epot = -230.738948206952 | etot = -192.048485099431 +322000 ekin = 14.3610877203126 | erot = 22.9310291497487 | epot = -230.65305378356 | etot = -193.360936913499 +323000 ekin = 14.7688305230875 | erot = 22.2970860063464 | epot = -230.465569924266 | etot = -193.399653394832 +324000 ekin = 14.9355157274789 | erot = 21.6250944927411 | epot = -230.284210305093 | etot = -193.723600084873 +325000 ekin = 14.671493713112 | erot = 19.7302049638664 | epot = -230.227419340871 | etot = -195.825720663893 +326000 ekin = 14.9234987156657 | erot = 18.5568938196644 | epot = -230.211337706826 | etot = -196.730945171496 +327000 ekin = 15.4129696630397 | erot = 18.0709384490326 | epot = -230.259317350117 | etot = -196.775409238045 +328000 ekin = 16.3932927560713 | erot = 18.0499060967779 | epot = -230.447119407116 | etot = -196.003920554267 +329000 ekin = 17.4064272548349 | erot = 17.712742044302 | epot = -230.608667384644 | etot = -195.489498085507 +330000 ekin = 17.9751565884689 | erot = 20.51547017577 | epot = -230.944813706002 | etot = -192.454186941763 +331000 ekin = 18.0313803560148 | erot = 22.5739918453344 | epot = -231.277621168628 | etot = -190.672248967279 +332000 ekin = 18.15147843611 | erot = 22.8208528087548 | epot = -231.623777285706 | etot = -190.651446040841 +333000 ekin = 18.0930465656663 | erot = 21.9771411609275 | epot = -231.923848859364 | etot = -191.85366113277 +334000 ekin = 17.7728125353381 | erot = 23.128955301666 | epot = -232.169505006005 | etot = -191.267737169001 +335000 ekin = 19.0031630375606 | erot = 23.3897776040612 | epot = -232.460034619601 | etot = -190.067093977979 +336000 ekin = 19.5591765342243 | erot = 25.3697311547745 | epot = -232.739268822111 | etot = -187.810361133113 +337000 ekin = 19.8563675404798 | erot = 27.3439820813804 | epot = -232.906112080656 | etot = -185.705762458796 +338000 ekin = 19.751099035653 | erot = 24.921360312315 | epot = -232.758554071368 | etot = -188.0860947234 +339000 ekin = 19.9050741791919 | erot = 25.5301605485524 | epot = -232.417171827705 | etot = -186.98193709996 +340000 ekin = 19.8794162185109 | erot = 25.9787598068518 | epot = -231.88072644563 | etot = -186.022550420267 +341000 ekin = 19.9454216521201 | erot = 24.1566390151013 | epot = -231.212127397362 | etot = -187.11006673014 +342000 ekin = 19.9237875292304 | erot = 26.4019287790718 | epot = -230.32153874995 | etot = -183.995822441648 +343000 ekin = 19.1115068720885 | erot = 22.5948467356212 | epot = -229.503208394896 | etot = -187.796854787186 +344000 ekin = 18.3079084943896 | erot = 23.107837537118 | epot = -228.898967466162 | etot = -187.483221434654 +345000 ekin = 18.4650460950013 | erot = 23.8173535141912 | epot = -228.453285301913 | etot = -186.17088569272 +346000 ekin = 18.0304251681423 | erot = 23.3440747631772 | epot = -228.183574545935 | etot = -186.809074614615 +347000 ekin = 17.5483582122927 | erot = 23.0282517992432 | epot = -227.908297752933 | etot = -187.331687741398 +348000 ekin = 17.622359603253 | erot = 22.2176773752137 | epot = -227.687080765617 | etot = -187.847043787151 +349000 ekin = 18.1160269661089 | erot = 23.5048787159375 | epot = -227.62230627499 | etot = -186.001400592943 +350000 ekin = 18.4237634534031 | erot = 23.3245531376522 | epot = -227.749080027053 | etot = -186.000763435998 +351000 ekin = 18.7086532226307 | erot = 23.8443722630501 | epot = -227.802083115351 | etot = -185.24905762967 +352000 ekin = 18.4929053608692 | erot = 23.3879966472946 | epot = -228.059952926951 | etot = -186.179050918787 +353000 ekin = 18.9161069388645 | erot = 23.2227449598892 | epot = -228.455593201501 | etot = -186.316741302748 +354000 ekin = 19.0977071534437 | erot = 26.1711894049523 | epot = -228.863332747988 | etot = -183.594436189592 +355000 ekin = 18.8408988656362 | erot = 25.4820466037911 | epot = -229.149897752163 | etot = -184.826952282736 +356000 ekin = 18.0073291494761 | erot = 26.6233733651629 | epot = -229.30066738625 | etot = -184.669964871611 +357000 ekin = 17.7607082496061 | erot = 25.2859928393404 | epot = -229.131821622954 | etot = -186.085120534008 +358000 ekin = 17.3110477472649 | erot = 23.858172364184 | epot = -228.730492207362 | etot = -187.561272095913 +359000 ekin = 17.2747418765998 | erot = 22.3862089851412 | epot = -228.089331840306 | etot = -188.428380978565 +360000 ekin = 17.2627985134611 | erot = 22.0449155343728 | epot = -227.380056681146 | etot = -188.072342633312 +361000 ekin = 16.7022908865183 | erot = 20.1648887982823 | epot = -226.685841413765 | etot = -189.818661728965 +362000 ekin = 16.5236886103148 | erot = 17.367003581832 | epot = -226.179176639549 | etot = -192.288484447402 +363000 ekin = 16.6039189858822 | erot = 16.0035347935122 | epot = -225.740790574137 | etot = -193.133336794742 +364000 ekin = 15.9788934900066 | erot = 16.6121483003756 | epot = -225.114863846841 | etot = -192.523822056459 +365000 ekin = 15.1431317526968 | erot = 16.9097471834361 | epot = -224.479846480109 | etot = -192.426967543976 +366000 ekin = 14.3990111988618 | erot = 17.0852361664414 | epot = -223.860574415737 | etot = -192.376327050434 +367000 ekin = 14.7093223353035 | erot = 19.9259917527912 | epot = -223.239871274407 | etot = -188.604557186313 +368000 ekin = 14.4767524017819 | erot = 19.8571324274854 | epot = -222.763305586433 | etot = -188.429420757165 +369000 ekin = 14.5295526109511 | erot = 19.4653517852366 | epot = -222.374285556898 | etot = -188.37938116071 +370000 ekin = 14.6624229936735 | erot = 18.4895700260451 | epot = -222.141224908878 | etot = -188.98923188916 +371000 ekin = 14.5457820238232 | erot = 17.1607101368225 | epot = -222.091600781158 | etot = -190.385108620512 +372000 ekin = 14.3765645142415 | erot = 18.3396365891572 | epot = -222.422609627797 | etot = -189.706408524398 +373000 ekin = 14.7873291899404 | erot = 18.9757135731518 | epot = -223.205572088605 | etot = -189.442529325513 +374000 ekin = 15.7125804964135 | erot = 21.4180777064736 | epot = -224.094929147205 | etot = -186.964270944318 +375000 ekin = 15.9971371168641 | erot = 19.8267795606279 | epot = -225.189250395173 | etot = -189.365333717681 +376000 ekin = 16.6671924038023 | erot = 19.2635449216383 | epot = -226.559332642176 | etot = -190.628595316735 +377000 ekin = 17.7603728345199 | erot = 18.779994279654 | epot = -227.963757986198 | etot = -191.423390872024 +378000 ekin = 18.1886050864902 | erot = 20.8441911699424 | epot = -229.547369091145 | etot = -190.514572834712 +379000 ekin = 19.033100220467 | erot = 20.072237741282 | epot = -231.143533498054 | etot = -192.038195536305 +380000 ekin = 19.3958875215032 | erot = 21.4029492342147 | epot = -232.694529537328 | etot = -191.89569278161 +381000 ekin = 19.9083965791013 | erot = 22.0262926736848 | epot = -234.32167171513 | etot = -192.386982462344 +382000 ekin = 20.8309151956209 | erot = 23.0680223560274 | epot = -235.663830319217 | etot = -191.764892767568 +383000 ekin = 21.2110564910967 | erot = 21.0693378226244 | epot = -236.854844845752 | etot = -194.574450532031 +384000 ekin = 22.0271729397392 | erot = 19.5738896898674 | epot = -237.761071028817 | etot = -196.16000839921 +385000 ekin = 21.9888232627756 | erot = 21.9438035828551 | epot = -238.480083243308 | etot = -194.547456397677 +386000 ekin = 22.1638739887246 | erot = 22.6209901962172 | epot = -238.997084576409 | etot = -194.212220391467 +387000 ekin = 22.4704802119025 | erot = 23.1635909564577 | epot = -239.498617670884 | etot = -193.864546502524 +388000 ekin = 22.8360688044956 | erot = 25.0873884717806 | epot = -239.669249619648 | etot = -191.745792343372 +389000 ekin = 23.0584509448569 | erot = 23.7837899729554 | epot = -239.601361166478 | etot = -192.759120248666 +390000 ekin = 23.6960202157352 | erot = 22.2855109641288 | epot = -239.380639976731 | etot = -193.399108796867 +391000 ekin = 23.7991151344636 | erot = 20.6201012177775 | epot = -239.03189252051 | etot = -194.612676168269 +392000 ekin = 23.9591701543348 | erot = 21.9552661146519 | epot = -238.459192052771 | etot = -192.544755783784 +393000 ekin = 23.9801600708864 | erot = 22.869736284692 | epot = -237.591953793527 | etot = -190.742057437948 +394000 ekin = 23.4806447315076 | erot = 23.7894518329385 | epot = -236.673823439361 | etot = -189.403726874915 +395000 ekin = 24.5044542002931 | erot = 22.3496968561238 | epot = -235.743236345989 | etot = -188.889085289572 +396000 ekin = 25.0523490436962 | erot = 21.8742064454878 | epot = -234.847289992152 | etot = -187.920734502968 +397000 ekin = 24.6499536596579 | erot = 21.7645397688862 | epot = -234.02267754065 | etot = -187.608184112106 +398000 ekin = 24.6654129500861 | erot = 22.1514966474267 | epot = -233.052972677734 | etot = -186.236063080221 +399000 ekin = 24.4527034646846 | erot = 22.1387556663723 | epot = -232.022437613541 | etot = -185.430978482484 +400000 ekin = 24.2410273375347 | erot = 20.3962614781508 | epot = -231.005809135405 | etot = -186.36852031972 +401000 ekin = 23.6761212056534 | erot = 22.7225603362526 | epot = -230.115763739954 | etot = -183.717082198048 +402000 ekin = 23.2783312945623 | erot = 21.072405109571 | epot = -229.330217542778 | etot = -184.979481138645 +403000 ekin = 23.3187858415702 | erot = 21.6853668727119 | epot = -228.46646899817 | etot = -183.462316283888 +404000 ekin = 22.6452628627526 | erot = 19.8334541701381 | epot = -227.74020593733 | etot = -185.261488904439 +405000 ekin = 22.8006471912822 | erot = 18.666718374297 | epot = -227.470604446323 | etot = -186.003238880744 +406000 ekin = 22.2794202436027 | erot = 18.3828666900747 | epot = -227.331354672565 | etot = -186.669067738888 +407000 ekin = 22.2172456768627 | erot = 18.4773392588829 | epot = -227.523003290546 | etot = -186.828418354801 +408000 ekin = 22.6521756504711 | erot = 19.4208076833358 | epot = -227.87233388974 | etot = -185.799350555933 +409000 ekin = 23.5573264374349 | erot = 20.5061505842945 | epot = -228.154858179183 | etot = -184.091381157454 +410000 ekin = 24.2750456328492 | erot = 22.8792635845596 | epot = -228.453698162395 | etot = -181.299388944986 +411000 ekin = 25.2420122816034 | erot = 23.7365200565699 | epot = -228.770700580075 | etot = -179.792168241901 +412000 ekin = 25.291356362185 | erot = 23.8310304102202 | epot = -229.010782171434 | etot = -179.888395399029 +413000 ekin = 25.2600396503997 | erot = 22.7169838925796 | epot = -229.062680900308 | etot = -181.085657357328 +414000 ekin = 25.4912045141821 | erot = 23.7306969786591 | epot = -228.998337849082 | etot = -179.77643635624 +415000 ekin = 26.1735887247197 | erot = 22.6674135061758 | epot = -228.693341533324 | etot = -179.852339302428 +416000 ekin = 26.5748108328611 | erot = 21.6439172230018 | epot = -228.361662386621 | etot = -180.142934330759 +417000 ekin = 26.7768070690628 | erot = 21.6230631516283 | epot = -228.087012878216 | etot = -179.687142657525 +418000 ekin = 26.5908575562701 | erot = 22.1239144254595 | epot = -227.62723288751 | etot = -178.912460905781 +419000 ekin = 26.1390688484464 | erot = 19.8809151124988 | epot = -226.977438068285 | etot = -180.95745410734 +420000 ekin = 25.5372021331576 | erot = 18.4693355705533 | epot = -226.169296116375 | etot = -182.162758412664 +421000 ekin = 24.7576070800854 | erot = 21.2379290063398 | epot = -225.177912035829 | etot = -179.182375949404 +422000 ekin = 23.5775097382875 | erot = 20.7150967321225 | epot = -224.071351753226 | etot = -179.778745282816 +423000 ekin = 23.3503211007386 | erot = 20.7766198719257 | epot = -222.934603836064 | etot = -178.807662863399 +424000 ekin = 22.9014106427363 | erot = 21.0323838208275 | epot = -221.865657024477 | etot = -177.931862560913 +425000 ekin = 22.167001043224 | erot = 19.8951057365931 | epot = -221.008759763888 | etot = -178.946652984071 +426000 ekin = 21.7191918731043 | erot = 20.0481315073592 | epot = -220.379164165788 | etot = -178.611840785324 +427000 ekin = 22.3863209159599 | erot = 20.1467365914768 | epot = -219.748771980514 | etot = -177.215714473077 +428000 ekin = 22.3113642728441 | erot = 18.9435836850322 | epot = -219.042454222864 | etot = -177.787506264988 +429000 ekin = 21.8292251452452 | erot = 16.620780664556 | epot = -218.481603976101 | etot = -180.0315981663 +430000 ekin = 21.5787512284699 | erot = 15.9396143193706 | epot = -217.957523577516 | etot = -180.439158029675 +431000 ekin = 21.5476976648958 | erot = 16.0853660094757 | epot = -217.637522182414 | etot = -180.004458508042 +432000 ekin = 20.8305046334209 | erot = 18.3962397210501 | epot = -217.510435589248 | etot = -178.283691234777 +433000 ekin = 21.3366166805747 | erot = 17.1761613375181 | epot = -217.730201210123 | etot = -179.21742319203 +434000 ekin = 21.4473991234971 | erot = 18.3914065237362 | epot = -218.31882890629 | etot = -178.480023259057 +435000 ekin = 21.8938565298032 | erot = 20.4321817028492 | epot = -219.08695235614 | etot = -176.760914123488 +436000 ekin = 22.7745161208294 | erot = 21.7909028890296 | epot = -220.039533912902 | etot = -175.474114903043 +437000 ekin = 23.0603914755853 | erot = 23.5766353307907 | epot = -221.014303297324 | etot = -174.377276490948 +438000 ekin = 24.5047158921013 | erot = 22.5082522761815 | epot = -221.830036253357 | etot = -174.817068085074 +439000 ekin = 24.6143280761287 | erot = 24.2611592034082 | epot = -222.681938930047 | etot = -173.80645165051 +440000 ekin = 24.3817582592681 | erot = 24.7408480502237 | epot = -223.513777238926 | etot = -174.391170929434 +441000 ekin = 24.7073799963697 | erot = 26.0715535157816 | epot = -224.270002709343 | etot = -173.491069197191 +442000 ekin = 24.5768549815013 | erot = 26.1754826601808 | epot = -224.850802162052 | etot = -174.09846452037 +443000 ekin = 25.2420932847023 | erot = 24.7427655137794 | epot = -225.167556551113 | etot = -175.182697752631 +444000 ekin = 25.9747330874369 | erot = 26.9622244259886 | epot = -225.24583879208 | etot = -172.308881278654 +445000 ekin = 26.1721310818258 | erot = 27.8161657482946 | epot = -225.021125061423 | etot = -171.032828231303 +446000 ekin = 26.2042305171885 | erot = 26.6449261740889 | epot = -224.735035228785 | etot = -171.885878537508 +447000 ekin = 25.9445128989677 | erot = 26.4816025199488 | epot = -224.245178179105 | etot = -171.819062760188 +448000 ekin = 25.5372900980307 | erot = 25.0281118333634 | epot = -223.618727357863 | etot = -173.053325426469 +449000 ekin = 25.7322219082413 | erot = 26.9973146922278 | epot = -223.018245220603 | etot = -170.288708620134 +450000 ekin = 25.8738458288472 | erot = 26.4843992391509 | epot = -222.408567465752 | etot = -170.050322397754 +451000 ekin = 25.6858259591492 | erot = 25.2647052575128 | epot = -221.452550893268 | etot = -170.502019676606 +452000 ekin = 25.7815007863341 | erot = 23.0466968711352 | epot = -220.49127053138 | etot = -171.66307287391 +453000 ekin = 25.7970445433776 | erot = 21.1141058412002 | epot = -219.594142395429 | etot = -172.682992010851 +454000 ekin = 25.688804966856 | erot = 22.6294586470315 | epot = -218.915377931307 | etot = -170.59711431742 +455000 ekin = 25.6037732271854 | erot = 22.9697679221883 | epot = -218.493679612878 | etot = -169.920138463504 +456000 ekin = 26.0514762135096 | erot = 23.8916333063363 | epot = -218.316686773003 | etot = -168.373577253157 +457000 ekin = 26.0167886371092 | erot = 22.9916268768507 | epot = -218.187169314675 | etot = -169.178753800715 +458000 ekin = 25.7882597661439 | erot = 20.8748032531609 | epot = -217.987058469246 | etot = -171.323995449942 +459000 ekin = 26.1697981408122 | erot = 21.3086466081266 | epot = -218.026696392449 | etot = -170.54825164351 +460000 ekin = 25.7192439412156 | erot = 24.4214622489547 | epot = -218.347831000891 | etot = -168.207124810721 +461000 ekin = 25.7495969095132 | erot = 26.1294994916656 | epot = -218.822266029574 | etot = -166.943169628395 +462000 ekin = 25.8591234001759 | erot = 26.9103950574254 | epot = -219.538074391763 | etot = -166.768555934162 +463000 ekin = 25.4934778644091 | erot = 28.9857339062074 | epot = -220.244381956634 | etot = -165.765170186017 +464000 ekin = 25.3807989297151 | erot = 28.2636863620641 | epot = -220.82311618793 | etot = -167.178630896151 +465000 ekin = 25.4889304853069 | erot = 26.8232193679972 | epot = -221.238335961676 | etot = -168.926186108372 +466000 ekin = 25.6703409883731 | erot = 25.2637813032743 | epot = -221.475634605288 | etot = -170.54151231364 +467000 ekin = 25.3302831697602 | erot = 24.6072222319647 | epot = -221.607373938226 | etot = -171.669868536501 +468000 ekin = 26.2089173332122 | erot = 22.9661948896766 | epot = -221.830072302435 | etot = -172.654960079546 +469000 ekin = 27.6643804489026 | erot = 22.7018029478283 | epot = -222.234721440326 | etot = -171.868538043595 +470000 ekin = 27.7860331432337 | erot = 23.37749342455 | epot = -222.896428711169 | etot = -171.732902143385 +471000 ekin = 28.3340963939428 | erot = 25.3278577360011 | epot = -223.570564232673 | etot = -169.908610102729 +472000 ekin = 28.5060434759036 | erot = 25.626902389105 | epot = -224.148650689462 | etot = -170.015704824453 +473000 ekin = 28.8298134833811 | erot = 26.1588503986598 | epot = -224.562065916091 | etot = -169.573402034051 +474000 ekin = 28.5479350336082 | erot = 25.8885076622197 | epot = -224.671302893341 | etot = -170.234860197513 +475000 ekin = 28.7950172155165 | erot = 25.1475376581866 | epot = -224.461514143169 | etot = -170.518959269466 +476000 ekin = 28.4606864434488 | erot = 25.2517480986696 | epot = -223.893621964986 | etot = -170.181187422868 +477000 ekin = 28.0142928872112 | erot = 23.5481845275566 | epot = -223.15087114256 | etot = -171.588393727793 +478000 ekin = 27.7552032877925 | erot = 21.0056990914093 | epot = -222.398351737606 | etot = -173.637449358404 +479000 ekin = 26.7537623197156 | erot = 22.040286739641 | epot = -221.556035536971 | etot = -172.761986477614 +480000 ekin = 26.3364213218961 | erot = 21.616270547523 | epot = -220.488389208344 | etot = -172.535697338924 +481000 ekin = 25.5733541062401 | erot = 20.6410322219284 | epot = -219.255993114652 | etot = -173.041606786483 +482000 ekin = 25.3038828266597 | erot = 21.7331282226314 | epot = -218.060917075251 | etot = -171.02390602596 +483000 ekin = 25.4847680481985 | erot = 21.8125494513952 | epot = -217.017386150345 | etot = -169.720068650751 +484000 ekin = 25.4921600059346 | erot = 22.7125552631874 | epot = -216.165477936407 | etot = -167.960762667285 +485000 ekin = 25.1014549873177 | erot = 22.9083083653785 | epot = -215.459368644848 | etot = -167.449605292152 +486000 ekin = 23.7381916279128 | erot = 22.0359551706864 | epot = -214.867401759866 | etot = -169.093254961267 +487000 ekin = 23.1022967247011 | erot = 20.9897368619166 | epot = -214.49309827136 | etot = -170.401064684743 +488000 ekin = 22.3280062343421 | erot = 22.6581977288416 | epot = -214.411928640685 | etot = -169.425724677501 +489000 ekin = 21.5200390992131 | erot = 24.4256444850011 | epot = -214.553046668213 | etot = -168.607363083998 +490000 ekin = 22.1745834778823 | erot = 23.202684442612 | epot = -214.682014948056 | etot = -169.304747027562 +491000 ekin = 22.2155647410761 | erot = 23.9559835315798 | epot = -214.794268468461 | etot = -168.622720195805 +492000 ekin = 21.9074062571785 | erot = 23.0107085417582 | epot = -214.876391213439 | etot = -169.958276414503 +493000 ekin = 21.7673907407181 | erot = 22.3862681939078 | epot = -215.110849414315 | etot = -170.957190479689 +494000 ekin = 20.7745584966346 | erot = 22.7452296264065 | epot = -215.46860879911 | etot = -171.948820676069 +495000 ekin = 19.7536125274935 | erot = 24.534405221311 | epot = -215.973479846197 | etot = -171.685462097392 +496000 ekin = 19.5440096583046 | erot = 23.1762967935367 | epot = -216.627509848901 | etot = -173.90720339706 +497000 ekin = 19.2601107947869 | erot = 27.0129650022824 | epot = -217.496309014045 | etot = -171.223233216976 +498000 ekin = 20.008240149509 | erot = 28.3938360735788 | epot = -218.510580772204 | etot = -170.108504549116 +499000 ekin = 20.2250869378451 | erot = 29.7495194421564 | epot = -219.413536230996 | etot = -169.438929850994 +500000 ekin = 20.5377041017314 | erot = 25.5981483203109 | epot = -220.10250670273 | etot = -173.966654280688 +501000 ekin = 20.7437007868733 | erot = 25.5722254074985 | epot = -220.706620920466 | etot = -174.390694726094 +502000 ekin = 21.3974117388996 | erot = 27.1477040916275 | epot = -221.203987796437 | etot = -172.65887196591 +503000 ekin = 21.9720670171586 | erot = 27.4594748055059 | epot = -221.564705185604 | etot = -172.13316336294 +504000 ekin = 22.0036398241597 | erot = 27.8844566679454 | epot = -221.822730635735 | etot = -171.934634143629 +505000 ekin = 23.1885968423919 | erot = 27.0080739021865 | epot = -222.35778688837 | etot = -172.161116143791 +506000 ekin = 22.722531651873 | erot = 26.6500914123035 | epot = -222.671998920708 | etot = -173.299375856532 +507000 ekin = 22.2628604257524 | erot = 25.1165297319669 | epot = -223.132828338462 | etot = -175.753438180742 +508000 ekin = 22.7028911519561 | erot = 23.4656498814886 | epot = -223.54407467575 | etot = -177.375533642305 +509000 ekin = 22.6654713026151 | erot = 22.3116431994452 | epot = -223.812280936561 | etot = -178.8351664345 +510000 ekin = 23.2444036217202 | erot = 23.7118265646526 | epot = -224.123509542875 | etot = -177.167279356502 +511000 ekin = 22.7352979426128 | erot = 23.8711299722302 | epot = -224.367646933689 | etot = -177.761219018846 +512000 ekin = 22.460433299215 | erot = 25.9025431935021 | epot = -224.625156824351 | etot = -176.262180331634 +513000 ekin = 22.0947651201679 | erot = 24.9904521975554 | epot = -224.816807649759 | etot = -177.731590332036 +514000 ekin = 21.783961391663 | erot = 27.6768125066713 | epot = -224.803176634329 | etot = -175.342402735995 +515000 ekin = 20.8838805084714 | erot = 26.7006493321653 | epot = -224.615071561818 | etot = -177.030541721182 +516000 ekin = 21.4036026624667 | erot = 29.9826472115484 | epot = -224.43203188109 | etot = -173.045782007075 +517000 ekin = 21.0725470625647 | erot = 29.5449947930599 | epot = -224.413593337603 | etot = -173.796051481978 +518000 ekin = 21.1692298808073 | erot = 27.273466345669 | epot = -224.467250578245 | etot = -176.024554351769 +519000 ekin = 21.5445051781035 | erot = 27.4144674038741 | epot = -224.856924566818 | etot = -175.89795198484 +520000 ekin = 21.8088279707338 | erot = 26.9958167714558 | epot = -225.458073506627 | etot = -176.653428764437 +521000 ekin = 21.3359848054427 | erot = 27.3496112855869 | epot = -226.263472854907 | etot = -177.577876763878 +522000 ekin = 21.383381595961 | erot = 28.5594995391198 | epot = -227.177929279517 | etot = -177.235048144436 +523000 ekin = 22.3312177264689 | erot = 28.7548602321851 | epot = -228.039253797182 | etot = -176.953175838528 +524000 ekin = 22.876818128058 | erot = 30.8759050315318 | epot = -228.592215099028 | etot = -174.839491939438 +525000 ekin = 23.6968405729144 | erot = 30.6366736796914 | epot = -229.121694343188 | etot = -174.788180090583 +526000 ekin = 24.0470079695023 | erot = 27.5141010669624 | epot = -229.424175891327 | etot = -177.863066854862 +527000 ekin = 24.7652559941686 | erot = 24.0459690561378 | epot = -229.423371401068 | etot = -180.612146350762 +528000 ekin = 25.8850187683723 | erot = 21.6623200862783 | epot = -229.307228706866 | etot = -181.759889852215 +529000 ekin = 27.0463610704001 | erot = 22.1786800201847 | epot = -229.038404872887 | etot = -179.813363782302 +530000 ekin = 27.7753267980006 | erot = 21.352696690415 | epot = -228.849367136447 | etot = -179.721343648031 +531000 ekin = 27.8126912344675 | erot = 20.3285370027924 | epot = -228.550501942543 | etot = -180.409273705283 +532000 ekin = 28.6172804460881 | erot = 18.3427969924976 | epot = -228.423163122221 | etot = -181.463085683636 +533000 ekin = 28.2068049753172 | erot = 18.2536479974195 | epot = -228.612314526597 | etot = -182.151861553861 +534000 ekin = 28.4495519996443 | erot = 18.0012277086546 | epot = -228.943853455769 | etot = -182.49307374747 +535000 ekin = 28.9497940969891 | erot = 16.8492155357581 | epot = -229.741275998853 | etot = -183.942266366106 +536000 ekin = 28.5652244837817 | erot = 17.3435379345182 | epot = -230.83687671424 | etot = -184.92811429594 +537000 ekin = 29.022362828562 | erot = 17.9527916225231 | epot = -231.95803351984 | etot = -184.982879068755 +538000 ekin = 29.8174105606222 | erot = 16.0379790395698 | epot = -232.791699361863 | etot = -186.936309761671 +539000 ekin = 29.6952792444876 | erot = 17.4273307073527 | epot = -233.496059263026 | etot = -186.373449311186 +540000 ekin = 29.750585937819 | erot = 20.0144365059585 | epot = -234.056270399686 | etot = -184.291247955909 +541000 ekin = 29.368313343467 | erot = 19.579576821786 | epot = -234.349077090936 | etot = -185.401186925683 +542000 ekin = 28.4447550384428 | erot = 19.7945093762075 | epot = -234.236435613877 | etot = -185.997171199227 +543000 ekin = 27.7587268728516 | erot = 21.2328503430547 | epot = -233.528121996461 | etot = -184.536544780555 +544000 ekin = 28.3225695671127 | erot = 17.802768152032 | epot = -232.50551567328 | etot = -186.380177954136 +545000 ekin = 28.0998287685114 | erot = 19.6585770476894 | epot = -231.387898079567 | etot = -183.629492263366 +546000 ekin = 27.3903651306005 | erot = 21.807934581675 | epot = -230.479365576106 | etot = -181.281065863831 +547000 ekin = 26.7970978237519 | erot = 20.9996558932496 | epot = -229.684797062509 | etot = -181.888043345508 +548000 ekin = 26.7983027373764 | erot = 20.8421351684446 | epot = -228.90155588475 | etot = -181.261117978929 +549000 ekin = 26.188169756037 | erot = 21.0585848868904 | epot = -228.206493092338 | etot = -180.95973844941 +550000 ekin = 26.0140312453881 | erot = 22.5801677208772 | epot = -227.777402823687 | etot = -179.183203857422 +551000 ekin = 25.7757664599119 | erot = 23.9110391567262 | epot = -227.517272594077 | etot = -177.830466977439 +552000 ekin = 25.8315344617212 | erot = 23.7338223198244 | epot = -227.474934810832 | etot = -177.909578029286 +553000 ekin = 25.6747033622136 | erot = 22.7253607563637 | epot = -227.635537487589 | etot = -179.235473369012 +554000 ekin = 25.6047324774861 | erot = 22.6670330249201 | epot = -227.987099764937 | etot = -179.715334262531 +555000 ekin = 26.5879549294076 | erot = 24.0685342421982 | epot = -228.529950924382 | etot = -177.873461752776 +556000 ekin = 27.6268706515679 | erot = 22.1109312637994 | epot = -229.425954027825 | etot = -179.688152112458 +557000 ekin = 28.069112907845 | erot = 26.8965683539211 | epot = -230.584971459936 | etot = -175.61929019817 +558000 ekin = 28.0678083112931 | erot = 25.6618030440032 | epot = -231.991530613965 | etot = -178.261919258669 +559000 ekin = 28.9742033607634 | erot = 26.5724591704157 | epot = -233.463994495035 | etot = -177.917331963856 +560000 ekin = 28.9011051536108 | erot = 25.5889025184335 | epot = -234.725653093072 | etot = -180.235645421027 +561000 ekin = 29.4002126238622 | erot = 26.2954345341183 | epot = -235.835285786746 | etot = -180.139638628766 +562000 ekin = 29.975757760105 | erot = 24.4408981516764 | epot = -236.463195408104 | etot = -182.046539496323 +563000 ekin = 29.7752306165208 | erot = 27.2106096805276 | epot = -236.685322677156 | etot = -179.699482380108 +564000 ekin = 29.8813809383381 | erot = 26.6216283857818 | epot = -236.661076407545 | etot = -180.158067083425 +565000 ekin = 29.6774879892468 | erot = 27.2290939876273 | epot = -236.311809225071 | etot = -179.405227248197 +566000 ekin = 28.6346936939147 | erot = 26.8023560052638 | epot = -235.668742898058 | etot = -180.23169319888 +567000 ekin = 27.3954299875009 | erot = 26.5201802334772 | epot = -234.779541480291 | etot = -180.863931259313 +568000 ekin = 27.4071194817491 | erot = 25.1324696708474 | epot = -233.501854955991 | etot = -180.962265803394 +569000 ekin = 26.6231867984125 | erot = 24.6541363875885 | epot = -232.187184366121 | etot = -180.90986118012 +570000 ekin = 27.6093553036065 | erot = 23.6900717393427 | epot = -230.809430752191 | etot = -179.510003709242 +571000 ekin = 26.9083310567801 | erot = 22.528408139646 | epot = -229.566553491015 | etot = -180.129814294588 +572000 ekin = 26.4716627800808 | erot = 22.2845965716381 | epot = -228.619137213519 | etot = -179.8628778618 +573000 ekin = 26.6971389887138 | erot = 21.8798558769198 | epot = -228.034982255581 | etot = -179.457987389947 +574000 ekin = 27.2478685862593 | erot = 21.7451315224891 | epot = -227.459773842304 | etot = -178.466773733556 +575000 ekin = 28.7134212605173 | erot = 21.3522952166471 | epot = -226.994685152085 | etot = -176.928968674921 +576000 ekin = 28.5222344692551 | erot = 18.8986377279701 | epot = -226.85884558054 | etot = -179.437973383315 +577000 ekin = 29.1715076179565 | erot = 20.1101522026671 | epot = -226.880557883166 | etot = -177.598898062543 +578000 ekin = 29.1958211105308 | erot = 20.240027120463 | epot = -226.916258035043 | etot = -177.480409804049 +579000 ekin = 28.7985703505952 | erot = 18.3977325249373 | epot = -226.88304615327 | etot = -179.686743277737 +580000 ekin = 28.4440078780217 | erot = 18.4595801944313 | epot = -226.943317478502 | etot = -180.039729406048 +581000 ekin = 29.6191385878667 | erot = 18.2815372928574 | epot = -227.074832318056 | etot = -179.174156437332 +582000 ekin = 28.8755366565893 | erot = 17.8411251075596 | epot = -227.166122160148 | etot = -180.449460395999 +583000 ekin = 28.6195101128279 | erot = 17.8287187393535 | epot = -227.132715220626 | etot = -180.684486368445 +584000 ekin = 28.2523600687915 | erot = 17.6307832024022 | epot = -227.251691559433 | etot = -181.368548288239 +585000 ekin = 27.5957630773252 | erot = 17.8252193046033 | epot = -227.442847627708 | etot = -182.021865245779 +586000 ekin = 27.7899511430164 | erot = 18.5604184072932 | epot = -227.520178862255 | etot = -181.169809311945 +587000 ekin = 27.3277470399822 | erot = 19.4404091802981 | epot = -227.404442611801 | etot = -180.636286391521 +588000 ekin = 27.3638216941813 | erot = 20.0988247739979 | epot = -227.0932868642 | etot = -179.630640396021 +589000 ekin = 26.9522108357383 | erot = 19.0940445155609 | epot = -226.797323932239 | etot = -180.751068580939 +590000 ekin = 27.0814604422477 | erot = 18.9210809272503 | epot = -226.462739616754 | etot = -180.460198247256 +591000 ekin = 26.6304741560081 | erot = 19.7073249259863 | epot = -226.366593304564 | etot = -180.02879422257 +592000 ekin = 26.6793460171722 | erot = 22.0507306271919 | epot = -226.36463028426 | etot = -177.634553639896 +593000 ekin = 26.4435671908487 | erot = 22.0663123802426 | epot = -226.444524918504 | etot = -177.934645347413 +594000 ekin = 26.051479512619 | erot = 21.4158049135016 | epot = -226.573432513486 | etot = -179.106148087365 +595000 ekin = 25.6800098048177 | erot = 21.489745642643 | epot = -226.861484159439 | etot = -179.691728711979 +596000 ekin = 25.4982303265013 | erot = 22.0961692232522 | epot = -227.19375202979 | etot = -179.599352480036 +597000 ekin = 24.4179219809124 | erot = 21.221622910841 | epot = -227.371569607757 | etot = -181.732024716003 +598000 ekin = 24.2598938247207 | erot = 23.7729295468385 | epot = -227.36641699774 | etot = -179.333593626181 +599000 ekin = 24.2026897211424 | erot = 23.7935607586132 | epot = -227.120360675563 | etot = -179.124110195808 +600000 ekin = 24.6901303608034 | erot = 22.0458619441968 | epot = -226.63280531999 | etot = -179.89681301499 +601000 ekin = 24.7093667383309 | erot = 23.9592983403602 | epot = -225.919718139048 | etot = -177.251053060357 +602000 ekin = 24.9977163593162 | erot = 21.6808979179701 | epot = -225.225550361662 | etot = -178.546936084376 +603000 ekin = 24.909080272873 | erot = 19.8567647026369 | epot = -224.510932501025 | etot = -179.745087525515 +604000 ekin = 25.7672016321128 | erot = 20.1058382913628 | epot = -223.859317715152 | etot = -177.986277791676 +605000 ekin = 26.2854405598537 | erot = 18.6086042172451 | epot = -223.341754324839 | etot = -178.44770954774 +606000 ekin = 26.8878269017605 | erot = 16.8626720456841 | epot = -223.037062471522 | etot = -179.286563524077 +607000 ekin = 27.708630558942 | erot = 16.2639676386698 | epot = -222.903954806076 | etot = -178.931356608464 +608000 ekin = 27.5722592645523 | erot = 16.050800679878 | epot = -222.655822923886 | etot = -179.032762979456 +609000 ekin = 27.3059305453791 | erot = 16.2526674395162 | epot = -222.499289767144 | etot = -178.940691782249 +610000 ekin = 26.0529834115964 | erot = 17.5407293679719 | epot = -222.559467243073 | etot = -178.965754463504 +611000 ekin = 25.6444622853818 | erot = 17.5578356444653 | epot = -222.540154641407 | etot = -179.33785671156 +612000 ekin = 26.1044768868262 | erot = 16.7678551448027 | epot = -222.589366667697 | etot = -179.717034636068 +613000 ekin = 26.778105103681 | erot = 17.5411817669898 | epot = -222.737319173291 | etot = -178.418032302621 +614000 ekin = 27.6064782364792 | erot = 16.8092616077952 | epot = -222.738962051088 | etot = -178.323222206813 +615000 ekin = 27.202348500151 | erot = 18.1300982120248 | epot = -222.580596496295 | etot = -177.248149784119 +616000 ekin = 26.7294242583747 | erot = 17.8023339715893 | epot = -222.270889821123 | etot = -177.739131591159 +617000 ekin = 25.9673127266019 | erot = 19.4938436622423 | epot = -221.855677631762 | etot = -176.394521242918 +618000 ekin = 24.6649274148857 | erot = 19.7556140429642 | epot = -221.395419093589 | etot = -176.974877635739 +619000 ekin = 23.8246156062723 | erot = 22.6932905362597 | epot = -220.85765285395 | etot = -174.339746711418 +620000 ekin = 22.3922506676526 | erot = 23.1856908985781 | epot = -220.581162841993 | etot = -175.003221275762 +621000 ekin = 21.4430140463455 | erot = 20.0877017400879 | epot = -220.316250852764 | etot = -178.785535066331 +622000 ekin = 21.0282015425459 | erot = 21.2952952107454 | epot = -220.469702077462 | etot = -178.146205324171 +623000 ekin = 20.5485493901374 | erot = 21.9686222594177 | epot = -220.884709147042 | etot = -178.367537497487 +624000 ekin = 20.4116762130833 | erot = 24.4448345310671 | epot = -221.506951111473 | etot = -176.650440367323 +625000 ekin = 20.7086024723278 | erot = 24.9980231142946 | epot = -222.442357834988 | etot = -176.735732248366 +626000 ekin = 21.41397100679 | erot = 25.3578069120284 | epot = -223.283385353664 | etot = -176.511607434846 +627000 ekin = 21.8080912412149 | erot = 22.9275444026493 | epot = -223.892792640231 | etot = -179.157156996367 +628000 ekin = 22.0606300305555 | erot = 21.9874550553957 | epot = -224.361440644786 | etot = -180.313355558834 +629000 ekin = 22.2686585302 | erot = 23.3956059048975 | epot = -224.755334667347 | etot = -179.091070232249 +630000 ekin = 22.7261581540143 | erot = 23.599198071745 | epot = -224.949694798805 | etot = -178.624338573046 +631000 ekin = 22.7545989614576 | erot = 18.6693303881336 | epot = -225.170398987567 | etot = -183.746469637976 +632000 ekin = 22.8582899163666 | erot = 18.8600074747406 | epot = -225.453249516017 | etot = -183.734952124909 +633000 ekin = 22.5940364544595 | erot = 19.5865726816331 | epot = -225.675890763231 | etot = -183.495281627138 +634000 ekin = 21.7360344990529 | erot = 21.1386827787326 | epot = -225.807787978514 | etot = -182.933070700728 +635000 ekin = 22.3638048171573 | erot = 20.8651345753279 | epot = -226.017654598281 | etot = -182.788715205795 +636000 ekin = 23.2564468915411 | erot = 20.9568292454768 | epot = -226.474810466865 | etot = -182.261534329847 +637000 ekin = 23.7446282139124 | erot = 20.9649035011187 | epot = -227.255190257715 | etot = -182.545658542684 +638000 ekin = 24.9768211335302 | erot = 20.7684051797868 | epot = -228.339137670731 | etot = -182.593911357414 +639000 ekin = 25.6081152991627 | erot = 20.5394040856467 | epot = -229.535959313578 | etot = -183.388439928768 +640000 ekin = 25.882879312268 | erot = 21.5458521538092 | epot = -230.501601623652 | etot = -183.072870157574 +641000 ekin = 26.7192719153612 | erot = 21.5077808734751 | epot = -231.311086176637 | etot = -183.084033387801 +642000 ekin = 26.7533018509874 | erot = 22.3868483570804 | epot = -231.697126060187 | etot = -182.556975852119 +643000 ekin = 27.227638812425 | erot = 22.7444906941992 | epot = -231.70041423596 | etot = -181.728284729336 +644000 ekin = 28.2340179730461 | erot = 21.2142453447777 | epot = -231.34574674841 | etot = -181.897483430587 +645000 ekin = 27.9813501134116 | erot = 19.5632665182491 | epot = -230.723712640252 | etot = -183.179096008591 +646000 ekin = 27.3510433641092 | erot = 20.3180919491713 | epot = -229.805725426514 | etot = -182.136590113233 +647000 ekin = 27.4763651215188 | erot = 20.1973565201653 | epot = -228.883194713424 | etot = -181.20947307174 +648000 ekin = 26.9203103910451 | erot = 19.3299558126679 | epot = -228.183094649897 | etot = -181.932828446184 +649000 ekin = 27.1584207863441 | erot = 19.7773817590138 | epot = -227.851865720852 | etot = -180.916063175494 +650000 ekin = 27.8558677817717 | erot = 21.5235280981856 | epot = -227.854497907235 | etot = -178.475102027277 +651000 ekin = 27.4752369028502 | erot = 22.4969948370604 | epot = -228.056030460106 | etot = -178.083798720195 +652000 ekin = 27.8926782089265 | erot = 20.2366908977832 | epot = -228.25658268699 | etot = -180.12721358028 +653000 ekin = 27.833217461393 | erot = 22.8857793598376 | epot = -228.476748982019 | etot = -177.757752160788 +654000 ekin = 28.0840949255035 | erot = 20.7706125191501 | epot = -228.683833272169 | etot = -179.829125827515 +655000 ekin = 27.403762673065 | erot = 22.3510763116526 | epot = -229.021084688067 | etot = -179.266245703349 +656000 ekin = 28.3726446615757 | erot = 22.7742600500831 | epot = -229.347089574997 | etot = -178.200184863339 +657000 ekin = 27.7030235167448 | erot = 21.8629223338815 | epot = -229.434356479491 | etot = -179.868410628864 +658000 ekin = 27.1759488980294 | erot = 23.4533512480567 | epot = -229.408283419532 | etot = -178.778983273446 +659000 ekin = 27.1576709282284 | erot = 21.6330760247461 | epot = -229.142943895062 | etot = -180.352196942087 +660000 ekin = 26.3221730814178 | erot = 21.7821345770448 | epot = -228.723364173055 | etot = -180.619056514592 +661000 ekin = 25.779491442224 | erot = 22.2970031395793 | epot = -228.256343213546 | etot = -180.179848631742 +662000 ekin = 25.2646841713566 | erot = 21.3867459046999 | epot = -227.695753928069 | etot = -181.044323852012 +663000 ekin = 25.788599860439 | erot = 22.1358077324136 | epot = -227.095496572601 | etot = -179.171088979748 +664000 ekin = 25.6902100255482 | erot = 21.1754933170497 | epot = -226.605702908437 | etot = -179.739999565839 +665000 ekin = 25.8071177593121 | erot = 20.2980512970803 | epot = -226.316135130784 | etot = -180.210966074392 +666000 ekin = 25.654039027879 | erot = 19.3527959955109 | epot = -226.278718912648 | etot = -181.271883889258 +667000 ekin = 25.259919176648 | erot = 21.3448305524703 | epot = -226.010298820921 | etot = -179.405549091803 +668000 ekin = 24.899938000725 | erot = 20.4509835382855 | epot = -225.592827118275 | etot = -180.241905579265 +669000 ekin = 24.445106638769 | erot = 20.2026559802712 | epot = -225.189465074759 | etot = -180.541702455719 +670000 ekin = 23.6375178330896 | erot = 21.4368740508129 | epot = -224.732122186456 | etot = -179.657730302553 +671000 ekin = 23.6282860496992 | erot = 21.7094329321311 | epot = -224.008580994932 | etot = -178.670862013101 +672000 ekin = 24.0984504997224 | erot = 21.9403750101964 | epot = -223.13895872841 | etot = -177.100133218492 +673000 ekin = 23.7973496489823 | erot = 20.9987265259934 | epot = -222.393285441872 | etot = -177.597209266896 +674000 ekin = 23.7065530280889 | erot = 22.376642799205 | epot = -221.700044416557 | etot = -175.616848589263 +675000 ekin = 23.001776123468 | erot = 23.6694964963629 | epot = -221.420479977735 | etot = -174.749207357904 +676000 ekin = 22.5164066205241 | erot = 22.6402910589994 | epot = -221.322788427074 | etot = -176.16609074755 +677000 ekin = 22.5497630953929 | erot = 23.1877936778892 | epot = -221.402074795503 | etot = -175.664518022221 +678000 ekin = 21.5585311333769 | erot = 22.8702436982297 | epot = -221.697973670764 | etot = -177.269198839157 +679000 ekin = 21.4618959055948 | erot = 23.3865040507615 | epot = -222.015748334195 | etot = -177.167348377838 +680000 ekin = 21.4622800320567 | erot = 21.4127199547269 | epot = -222.429797710664 | etot = -179.55479772388 +681000 ekin = 21.1737975880679 | erot = 21.5846131769088 | epot = -222.953468011023 | etot = -180.195057246046 +682000 ekin = 21.7254656898551 | erot = 21.6540443362751 | epot = -223.45869005669 | etot = -180.07918003056 +683000 ekin = 21.4183563237426 | erot = 23.8796952031651 | epot = -224.031962106781 | etot = -178.733910579873 +684000 ekin = 22.2181785671375 | erot = 26.4163907692242 | epot = -224.556597387323 | etot = -175.922028050961 +685000 ekin = 22.4057534349632 | erot = 26.3514235333686 | epot = -224.764117789834 | etot = -176.006940821502 +686000 ekin = 21.9879963383394 | erot = 25.5983588287999 | epot = -224.837162072601 | etot = -177.250806905461 +687000 ekin = 21.7554417881072 | erot = 27.0115877106503 | epot = -224.825418203926 | etot = -176.058388705169 +688000 ekin = 21.8197561062317 | erot = 25.0081437700991 | epot = -224.863055701397 | etot = -178.035155825067 +689000 ekin = 21.5892200304501 | erot = 29.2491439251534 | epot = -224.907328455093 | etot = -174.068964499489 +690000 ekin = 21.8426769308178 | erot = 27.2293005592937 | epot = -224.943981990783 | etot = -175.872004500672 +691000 ekin = 22.1363752207295 | erot = 25.7931707752218 | epot = -224.746736914525 | etot = -176.817190918574 +692000 ekin = 22.5352297800636 | erot = 25.3446974399755 | epot = -224.434434618052 | etot = -176.554507398013 +693000 ekin = 22.8091228929751 | erot = 26.4872450844796 | epot = -224.047374463991 | etot = -174.751006486536 +694000 ekin = 22.4873583888692 | erot = 25.6513676536721 | epot = -223.737465620132 | etot = -175.598739577591 +695000 ekin = 23.1242633624005 | erot = 21.5570288691547 | epot = -223.550411341546 | etot = -178.869119109991 +696000 ekin = 24.0628961042017 | erot = 18.7702329767746 | epot = -223.663714460872 | etot = -180.830585379896 +697000 ekin = 24.4595165378671 | erot = 16.374437330644 | epot = -224.303732218758 | etot = -183.469778350247 +698000 ekin = 25.8305878390951 | erot = 15.1686612882172 | epot = -225.420465790738 | etot = -184.421216663426 +699000 ekin = 26.583760876588 | erot = 16.914220924162 | epot = -227.004086871952 | etot = -183.506105071201 +700000 ekin = 27.5797608451701 | erot = 19.1004834812402 | epot = -228.733304055557 | etot = -182.053059729146 +701000 ekin = 28.092598661006 | erot = 19.107193423995 | epot = -230.4398691701 | etot = -183.240077085099 +702000 ekin = 28.038659655595 | erot = 20.8470907300003 | epot = -231.921720460127 | etot = -183.035970074532 +703000 ekin = 28.1176122670283 | erot = 20.4831386988919 | epot = -233.089326607717 | etot = -184.488575641797 +704000 ekin = 28.6795532382639 | erot = 21.9842156401384 | epot = -233.886659285723 | etot = -183.222890407321 +705000 ekin = 28.4117756447571 | erot = 25.4648529190999 | epot = -234.312539385659 | etot = -180.435910821802 +706000 ekin = 27.4926471672545 | erot = 26.570396574273 | epot = -234.463545747886 | etot = -180.400502006358 +707000 ekin = 26.4290449605895 | erot = 29.8098318595607 | epot = -234.288422874891 | etot = -178.049546054741 +708000 ekin = 26.785682949808 | erot = 26.5168034780305 | epot = -233.599155373867 | etot = -180.296668946029 +709000 ekin = 26.1152543232575 | erot = 25.8699376167037 | epot = -232.62906889387 | etot = -180.643876953909 +710000 ekin = 25.640992098621 | erot = 24.9444607038658 | epot = -231.31659516414 | etot = -180.731142361653 +711000 ekin = 24.8084490562813 | erot = 22.41486490139 | epot = -230.188845489325 | etot = -182.965531531653 +712000 ekin = 24.0206122957558 | erot = 23.3639832553073 | epot = -229.544707677943 | etot = -182.16011212688 +713000 ekin = 23.3232426911543 | erot = 23.9964282538794 | epot = -229.263722517708 | etot = -181.944051572675 +714000 ekin = 23.3805726450359 | erot = 23.0699795298048 | epot = -229.169110187163 | etot = -182.718558012323 +715000 ekin = 22.6342143618995 | erot = 23.6996306944786 | epot = -229.323793869064 | etot = -182.989948812685 +716000 ekin = 22.7503175950267 | erot = 24.6103793866802 | epot = -229.738719755983 | etot = -182.378022774277 +717000 ekin = 22.7487828419965 | erot = 23.3120643428286 | epot = -230.199311355603 | etot = -184.138464170778 +718000 ekin = 23.7440282855966 | erot = 21.6662565298252 | epot = -230.594844861738 | etot = -185.184560046316 +719000 ekin = 23.0053134398269 | erot = 21.1345728705727 | epot = -230.919025277455 | etot = -186.779138967055 +720000 ekin = 22.7927824705925 | erot = 18.6486137418451 | epot = -231.312571080127 | etot = -189.871174867689 +721000 ekin = 22.9406443866908 | erot = 19.8512244181128 | epot = -231.525388298161 | etot = -188.733519493358 +722000 ekin = 22.6168297832631 | erot = 19.1089757310031 | epot = -231.486078548655 | etot = -189.760273034388 +723000 ekin = 23.2145903286558 | erot = 18.4327411531208 | epot = -231.073654493071 | etot = -189.426323011295 +724000 ekin = 23.1941486606142 | erot = 20.1152704224142 | epot = -230.393344877734 | etot = -187.083925794705 +725000 ekin = 23.2117542270878 | erot = 20.0416524857156 | epot = -229.681975652754 | etot = -186.428568939951 +726000 ekin = 22.4943249505552 | erot = 17.6255689470432 | epot = -229.018602806407 | etot = -188.898708908808 +727000 ekin = 23.0134120388946 | erot = 16.0733087173804 | epot = -228.449610641761 | etot = -189.362889885486 +728000 ekin = 23.6002606897018 | erot = 17.3538640496192 | epot = -227.894896906635 | etot = -186.940772167314 +729000 ekin = 23.2666739347333 | erot = 15.9737775925554 | epot = -227.639499131122 | etot = -188.399047603833 +730000 ekin = 23.6369012496368 | erot = 15.0574600338378 | epot = -227.615876852929 | etot = -188.921515569454 +731000 ekin = 24.2843158588705 | erot = 14.7532999805969 | epot = -227.863610813074 | etot = -188.825994973606 +732000 ekin = 24.5920563697733 | erot = 15.441921529354 | epot = -228.208536089551 | etot = -188.174558190424 +733000 ekin = 24.9542143587772 | erot = 16.2528554884185 | epot = -228.886245906842 | etot = -187.679176059646 +734000 ekin = 25.1975745295967 | erot = 17.5309997011736 | epot = -229.874798122519 | etot = -187.146223891749 +735000 ekin = 26.3384002839214 | erot = 20.2147377764707 | epot = -231.034141807835 | etot = -184.481003747443 +736000 ekin = 26.9977201223223 | erot = 21.4312348250696 | epot = -232.517347753316 | etot = -184.088392805924 +737000 ekin = 27.106843703555 | erot = 21.9213211360194 | epot = -233.962863053087 | etot = -184.934698213512 +738000 ekin = 27.0817280355982 | erot = 23.1086627439609 | epot = -235.308416470173 | etot = -185.118025690614 +739000 ekin = 27.7017346367214 | erot = 23.0670600140734 | epot = -236.434348689915 | etot = -185.66555403912 +740000 ekin = 27.414483533319 | erot = 22.8495946003411 | epot = -237.159045352128 | etot = -186.894967218468 +741000 ekin = 27.1254940524986 | erot = 25.2136677791409 | epot = -237.27567454816 | etot = -184.936512716521 +742000 ekin = 26.1007467617893 | erot = 24.3083714669445 | epot = -237.110037846066 | etot = -186.700919617333 +743000 ekin = 25.9661191503059 | erot = 24.9966890539635 | epot = -236.568563108752 | etot = -185.605754904482 +744000 ekin = 25.9610162148347 | erot = 24.0267364726876 | epot = -235.718093082982 | etot = -185.73034039546 +745000 ekin = 25.1903410925453 | erot = 20.0322158938195 | epot = -234.647323333736 | etot = -189.424766347371 +746000 ekin = 24.5549018272587 | erot = 19.5333934287955 | epot = -233.457073304408 | etot = -189.368778048353 +747000 ekin = 24.6969973760579 | erot = 19.684765269497 | epot = -232.388047096093 | etot = -188.006284450538 +748000 ekin = 23.8661147826955 | erot = 18.7566250549712 | epot = -231.325158225068 | etot = -188.702418387402 +749000 ekin = 22.8905662925953 | erot = 17.616297562066 | epot = -230.516546812681 | etot = -190.009682958019 +750000 ekin = 21.7762308247725 | erot = 18.808565539541 | epot = -229.678177029533 | etot = -189.09338066522 +751000 ekin = 21.470435101573 | erot = 19.3561756327847 | epot = -229.009265480618 | etot = -188.18265474626 +752000 ekin = 21.9146908855108 | erot = 21.6932584373869 | epot = -228.339869446873 | etot = -184.731920123975 +753000 ekin = 21.3126722507014 | erot = 19.4830994613168 | epot = -227.826644686117 | etot = -187.030872974099 +754000 ekin = 21.9973420006405 | erot = 18.3087877257647 | epot = -227.734582363023 | etot = -187.428452636618 +755000 ekin = 22.0630883354931 | erot = 17.7232559029141 | epot = -227.901903373361 | etot = -188.115559134954 +756000 ekin = 22.7885108553802 | erot = 18.9466234012732 | epot = -228.388591706589 | etot = -186.653457449935 +757000 ekin = 23.4273630235623 | erot = 19.3375649643952 | epot = -229.062755020945 | etot = -186.297827032987 +758000 ekin = 23.957213137725 | erot = 17.6511752357222 | epot = -229.883345819876 | etot = -188.274957446429 +759000 ekin = 24.8000463898566 | erot = 19.7556788733861 | epot = -230.860841170257 | etot = -186.305115907015 +760000 ekin = 24.3481865433343 | erot = 19.5845017015682 | epot = -231.819085479179 | etot = -187.886397234276 +761000 ekin = 24.7383964493482 | erot = 19.7052128432058 | epot = -232.446954772443 | etot = -188.003345479889 +762000 ekin = 24.7648359199342 | erot = 19.1678127120839 | epot = -232.719408348113 | etot = -188.786759716095 +763000 ekin = 24.6386313272633 | erot = 20.2072282597132 | epot = -232.892027596087 | etot = -188.046168009111 +764000 ekin = 24.535646123958 | erot = 22.5770425253206 | epot = -232.923754633562 | etot = -185.811065984283 +765000 ekin = 23.5513975921745 | erot = 23.8339377954301 | epot = -232.76312879921 | etot = -185.377793411606 +766000 ekin = 23.3033290453631 | erot = 23.9531600538532 | epot = -232.376570600668 | etot = -185.120081501452 +767000 ekin = 23.3690671647366 | erot = 21.8572954539486 | epot = -231.660452995211 | etot = -186.434090376525 +768000 ekin = 23.2846487005283 | erot = 21.3431585578876 | epot = -230.788764884581 | etot = -186.160957626165 +769000 ekin = 22.639077883555 | erot = 22.2121122667711 | epot = -230.121718934275 | etot = -185.270528783949 +770000 ekin = 22.9570384866444 | erot = 20.3561307423381 | epot = -229.677968740405 | etot = -186.364799511423 +771000 ekin = 23.4805185151499 | erot = 19.2296467559715 | epot = -229.218370670653 | etot = -186.508205399532 +772000 ekin = 23.6763149012215 | erot = 18.7804644565625 | epot = -229.197189562088 | etot = -186.740410204304 +773000 ekin = 23.2744828335044 | erot = 18.3799138508661 | epot = -229.294843443837 | etot = -187.640446759466 +774000 ekin = 24.1615203598158 | erot = 18.900317215458 | epot = -229.618073899692 | etot = -186.556236324418 +775000 ekin = 24.5357529676979 | erot = 22.7624377798731 | epot = -230.089626217906 | etot = -182.791435470335 +776000 ekin = 24.5386633146364 | erot = 21.1855266154048 | epot = -230.582204299442 | etot = -184.8580143694 +777000 ekin = 25.2498386289825 | erot = 21.3517051740902 | epot = -231.095135150134 | etot = -184.493591347061 +778000 ekin = 25.1773810922395 | erot = 21.7257078056424 | epot = -231.571689532577 | etot = -184.668600634695 +779000 ekin = 25.0706221380908 | erot = 23.206106433149 | epot = -231.920098805104 | etot = -183.643370233864 +780000 ekin = 25.0073948183737 | erot = 23.7843076919343 | epot = -231.940828129371 | etot = -183.149125619063 +781000 ekin = 25.862328682591 | erot = 20.6147635245773 | epot = -231.660475043653 | etot = -185.183382836484 +782000 ekin = 26.0106396574312 | erot = 18.4785712250649 | epot = -231.228955508185 | etot = -186.739744625689 +783000 ekin = 26.3548094027823 | erot = 20.3847656672935 | epot = -230.847881341015 | etot = -184.108306270939 +784000 ekin = 26.9941621418946 | erot = 20.6658207449783 | epot = -230.342301897166 | etot = -182.682319010294 +785000 ekin = 27.1272259996373 | erot = 20.0337747206907 | epot = -229.609935110564 | etot = -182.448934390236 +786000 ekin = 26.2875323551626 | erot = 21.2032948699837 | epot = -228.871206104526 | etot = -181.380378879379 +787000 ekin = 27.102289880841 | erot = 22.7511634245655 | epot = -228.229695505568 | etot = -178.376242200162 +788000 ekin = 26.9004033303382 | erot = 23.284460905515 | epot = -227.746200253144 | etot = -177.561336017291 +789000 ekin = 26.296015640084 | erot = 23.9396195703878 | epot = -227.4595974325 | etot = -177.223962222028 +790000 ekin = 26.0014289202783 | erot = 26.1183503632237 | epot = -227.52011756713 | etot = -175.400338283628 +791000 ekin = 26.0417552278906 | erot = 24.4511943151671 | epot = -227.865832903974 | etot = -177.372883360917 +792000 ekin = 24.7829875539951 | erot = 25.7161813251446 | epot = -228.337129921754 | etot = -177.837961042614 +793000 ekin = 24.1365737213691 | erot = 26.6815526928053 | epot = -229.030608073319 | etot = -178.212481659145 +794000 ekin = 24.2497409488624 | erot = 27.0890119453063 | epot = -229.824908003136 | etot = -178.486155108968 +795000 ekin = 24.6407890606403 | erot = 27.889646525042 | epot = -230.805274185753 | etot = -178.27483860007 +796000 ekin = 25.3265228383185 | erot = 27.1393608545888 | epot = -231.693076803536 | etot = -179.227193110629 +797000 ekin = 26.6978206545278 | erot = 26.0659091687928 | epot = -232.555084872404 | etot = -179.791355049083 +798000 ekin = 26.3339851949647 | erot = 24.0430202875505 | epot = -233.536000193098 | etot = -183.158994710583 +799000 ekin = 26.9068087522464 | erot = 22.6750790932831 | epot = -234.458642892057 | etot = -184.876755046527 +800000 ekin = 27.1539987641759 | erot = 23.0521331292966 | epot = -235.226285042255 | etot = -185.020153148783 +801000 ekin = 28.1094335983316 | erot = 25.0050175559563 | epot = -235.765403988368 | etot = -182.65095283408 +802000 ekin = 28.2095765951819 | erot = 27.782893768378 | epot = -236.074276063345 | etot = -180.081805699785 +803000 ekin = 27.5705368050616 | erot = 28.8940855937134 | epot = -236.110252388434 | etot = -179.645629989659 +804000 ekin = 28.2157687187553 | erot = 27.74636434354 | epot = -236.079369382529 | etot = -180.117236320234 +805000 ekin = 28.320866013253 | erot = 29.9910811282246 | epot = -235.90913845068 | etot = -177.597191309203 +806000 ekin = 28.1050825504931 | erot = 26.9917671949644 | epot = -235.67969557003 | etot = -180.582845824572 +807000 ekin = 28.9805100536259 | erot = 27.4290452324766 | epot = -235.492989203125 | etot = -179.083433917023 +808000 ekin = 28.6297117732318 | erot = 26.5808708304162 | epot = -235.318064848412 | etot = -180.107482244764 +809000 ekin = 27.6485930588141 | erot = 26.8549775475233 | epot = -234.976046493401 | etot = -180.472475887064 +810000 ekin = 27.3535576125066 | erot = 27.4159280488332 | epot = -234.674224241899 | etot = -179.90473858056 +811000 ekin = 26.8179323011295 | erot = 23.7813000955385 | epot = -234.075151851674 | etot = -183.475919455006 +812000 ekin = 25.4460426056691 | erot = 22.5673797708771 | epot = -233.183000295958 | etot = -185.169577919411 +813000 ekin = 24.6447760709675 | erot = 21.8823489885933 | epot = -232.313502763387 | etot = -185.786377703826 +814000 ekin = 23.5292099931413 | erot = 23.5195364453851 | epot = -231.540928013004 | etot = -184.492181574478 +815000 ekin = 23.2925196788094 | erot = 24.0874833263439 | epot = -231.037162145188 | etot = -183.657159140034 +816000 ekin = 22.5686853714983 | erot = 23.2614654221577 | epot = -230.69420971902 | etot = -184.864058925364 +817000 ekin = 21.8281820071653 | erot = 23.5211267469624 | epot = -230.271049994022 | etot = -184.921741239894 +818000 ekin = 21.2884404725207 | erot = 24.902381419566 | epot = -229.858747495004 | etot = -183.667925602917 +819000 ekin = 21.0872506325458 | erot = 24.5311269568262 | epot = -229.338784368977 | etot = -183.720406779605 +820000 ekin = 20.8955721018969 | erot = 25.3653144031468 | epot = -228.629666907205 | etot = -182.368780402161 +821000 ekin = 21.0405754334193 | erot = 21.6474705949844 | epot = -227.730299016778 | etot = -185.042252988374 +822000 ekin = 20.9721716781629 | erot = 21.5305117214123 | epot = -226.866605601223 | etot = -184.363922201648 +823000 ekin = 21.3134444479004 | erot = 18.9497629221593 | epot = -225.861340505134 | etot = -185.598133135074 +824000 ekin = 20.9747397211228 | erot = 18.6168738131577 | epot = -225.064270159964 | etot = -185.472656625683 +825000 ekin = 21.3904407523305 | erot = 18.7811321199529 | epot = -224.367454518582 | etot = -184.195881646298 +826000 ekin = 21.8928774215356 | erot = 18.0229901458568 | epot = -223.971578653884 | etot = -184.055711086492 +827000 ekin = 22.7137879274166 | erot = 17.003583367025 | epot = -223.925754778761 | etot = -184.208383484319 +828000 ekin = 23.27710684341 | erot = 16.767643058574 | epot = -223.977166786808 | etot = -183.932416884824 +829000 ekin = 22.9248196274624 | erot = 16.7826748876662 | epot = -224.203173005046 | etot = -184.495678489918 +830000 ekin = 23.4067478420881 | erot = 18.7934665997725 | epot = -224.482791288573 | etot = -182.282576846713 +831000 ekin = 23.4821697156405 | erot = 18.2729392007921 | epot = -224.915819953911 | etot = -183.160711037479 +832000 ekin = 23.6777143333438 | erot = 18.2278960830696 | epot = -225.489645423005 | etot = -183.584035006592 +833000 ekin = 23.472191617002 | erot = 18.0493053174397 | epot = -226.176378068975 | etot = -184.654881134533 +834000 ekin = 23.7368728904259 | erot = 18.0164626266613 | epot = -226.92716915948 | etot = -185.173833642392 +835000 ekin = 24.1489739233553 | erot = 18.9188017440221 | epot = -227.647120026384 | etot = -184.579344359006 +836000 ekin = 24.9827825556416 | erot = 19.495588151043 | epot = -228.34763399319 | etot = -183.869263286505 +837000 ekin = 25.256659406949 | erot = 18.944776639966 | epot = -228.876405841141 | etot = -184.674969794226 +838000 ekin = 25.6241774229268 | erot = 18.8091020128683 | epot = -229.371952192415 | etot = -184.938672756619 +839000 ekin = 24.937654890099 | erot = 19.8676941565057 | epot = -229.858542408147 | etot = -185.053193361542 +840000 ekin = 24.4858927113979 | erot = 20.165387717701 | epot = -230.274829908799 | etot = -185.6235494797 +841000 ekin = 25.2649920297918 | erot = 24.2935866726487 | epot = -230.699551533791 | etot = -181.14097283135 +842000 ekin = 25.1332828225798 | erot = 25.2707888267597 | epot = -231.095538575756 | etot = -180.691466926417 +843000 ekin = 25.1733374952435 | erot = 25.9799311513388 | epot = -231.399217706907 | etot = -180.245949060324 +844000 ekin = 25.6427133855964 | erot = 26.078509916794 | epot = -231.550673355361 | etot = -179.82945005297 +845000 ekin = 25.1297698352677 | erot = 24.7021906095904 | epot = -231.460774324866 | etot = -181.628813880008 +846000 ekin = 23.9774924150437 | erot = 26.9234963124405 | epot = -231.260980839143 | etot = -180.359992111659 +847000 ekin = 23.9502284491091 | erot = 25.3996788275484 | epot = -230.920723601702 | etot = -181.570816325044 +848000 ekin = 23.6157182559703 | erot = 24.5551104055363 | epot = -230.306195126828 | etot = -182.135366465322 +849000 ekin = 22.6955823420992 | erot = 25.5456755652408 | epot = -229.458091789959 | etot = -181.216833882618 +850000 ekin = 22.0235173219512 | erot = 26.2022873474972 | epot = -228.638684453437 | etot = -180.412879783989 +851000 ekin = 20.3765133939015 | erot = 25.395296129778 | epot = -227.4038640863 | etot = -181.632054562621 +852000 ekin = 19.712651245867 | erot = 22.1621130679229 | epot = -226.183276861571 | etot = -184.308512547781 +853000 ekin = 19.9928897638392 | erot = 20.0874368006941 | epot = -225.284467563439 | etot = -185.204140998906 +854000 ekin = 19.488290778963 | erot = 19.9220642414495 | epot = -224.827954241878 | etot = -185.417599221465 +855000 ekin = 19.0625095702531 | erot = 23.1790778413437 | epot = -224.708495395363 | etot = -182.466907983767 +856000 ekin = 18.2834869557216 | erot = 23.7444220411258 | epot = -224.914568249835 | etot = -182.886659252988 +857000 ekin = 18.0511175672903 | erot = 23.2575694040762 | epot = -225.28875879225 | etot = -183.980071820884 +858000 ekin = 17.987864866636 | erot = 22.7427618173349 | epot = -225.735338610943 | etot = -185.004711926972 +859000 ekin = 18.1389416018411 | erot = 21.3928666667423 | epot = -226.037392251567 | etot = -186.505583982984 +860000 ekin = 18.6141725361191 | erot = 20.6939972933922 | epot = -226.430306906883 | etot = -187.122137077371 +861000 ekin = 18.401448708528 | erot = 19.0196700230753 | epot = -226.81711834723 | etot = -189.395999615627 +862000 ekin = 19.1545854076427 | erot = 19.6617033547467 | epot = -227.136988769577 | etot = -188.320700007187 +863000 ekin = 19.7210305410548 | erot = 19.0006017481044 | epot = -227.58643743169 | etot = -188.864805142531 +864000 ekin = 20.4150266073574 | erot = 17.4275270266597 | epot = -227.954722358838 | etot = -190.112168724821 +865000 ekin = 19.9419797685448 | erot = 18.4620038343303 | epot = -228.340343063655 | etot = -189.93635946078 +866000 ekin = 20.0439020993958 | erot = 19.7882082077027 | epot = -228.670054548891 | etot = -188.837944241793 +867000 ekin = 20.4021140966254 | erot = 16.6652764682189 | epot = -228.856375548282 | etot = -191.788984983438 +868000 ekin = 20.0497264126648 | erot = 15.1372589940697 | epot = -228.9464789622 | etot = -193.759493555466 +869000 ekin = 20.3294773849231 | erot = 15.3005394579943 | epot = -228.69433960582 | etot = -193.064322762902 +870000 ekin = 21.0889922536593 | erot = 16.6120429683399 | epot = -228.508354500254 | etot = -190.807319278254 +871000 ekin = 21.4383179744103 | erot = 15.7484322870451 | epot = -228.210620038394 | etot = -191.023869776939 +872000 ekin = 20.9086609371529 | erot = 15.1111364530204 | epot = -227.78534180259 | etot = -191.765544412416 +873000 ekin = 20.8153441906834 | erot = 16.5761474970315 | epot = -227.299271762687 | etot = -189.907780074972 +874000 ekin = 20.9430061532593 | erot = 16.1679775988649 | epot = -226.763117412711 | etot = -189.652133660586 +875000 ekin = 20.8032036636137 | erot = 17.5698273129444 | epot = -226.415697698183 | etot = -188.042666721625 +876000 ekin = 21.2280022982517 | erot = 17.9072946891329 | epot = -226.028708918809 | etot = -186.893411931424 +877000 ekin = 20.7314119673013 | erot = 18.8567759065314 | epot = -225.75544933082 | etot = -186.167261456988 +878000 ekin = 19.6914373366095 | erot = 18.0844279043814 | epot = -225.736073224764 | etot = -187.960207983773 +879000 ekin = 19.3380672635332 | erot = 20.3104617632777 | epot = -225.910509841808 | etot = -186.261980814997 +880000 ekin = 20.1253722733107 | erot = 19.6280011404237 | epot = -226.214189456348 | etot = -186.460816042614 +881000 ekin = 20.260952001898 | erot = 21.2130237420557 | epot = -226.552056767178 | etot = -185.078081023224 +882000 ekin = 21.3999865884411 | erot = 20.028991688965 | epot = -226.705011052036 | etot = -185.27603277463 +883000 ekin = 20.9234278576856 | erot = 17.6868960387749 | epot = -226.60324790835 | etot = -187.992924011889 +884000 ekin = 20.2953614821548 | erot = 19.6437828087785 | epot = -226.531387224454 | etot = -186.59224293352 +885000 ekin = 20.0270746296784 | erot = 18.5836278581865 | epot = -226.609255319515 | etot = -187.99855283165 +886000 ekin = 20.5051703060542 | erot = 18.0664735117856 | epot = -226.96051309001 | etot = -188.38886927217 +887000 ekin = 20.6026175595096 | erot = 18.6797072756244 | epot = -227.547206365853 | etot = -188.264881530719 +888000 ekin = 21.2323390050554 | erot = 20.9767236317906 | epot = -228.222699335688 | etot = -186.013636698842 +889000 ekin = 21.8381850979202 | erot = 25.4926747228943 | epot = -229.035049210771 | etot = -181.704189389957 +890000 ekin = 21.4079820277754 | erot = 27.1125219125164 | epot = -229.846306308658 | etot = -181.325802368367 +891000 ekin = 20.7821773337589 | erot = 28.3638087372895 | epot = -230.472553686443 | etot = -181.326567615394 +892000 ekin = 20.9530226613445 | erot = 29.3670280639872 | epot = -230.939235576405 | etot = -180.619184851073 +893000 ekin = 20.7215793854111 | erot = 31.0978810463376 | epot = -231.283574476306 | etot = -179.464114044558 +894000 ekin = 19.8695855128928 | erot = 31.7444008344117 | epot = -231.206530399661 | etot = -179.592544052357 +895000 ekin = 20.4710472102287 | erot = 32.2571471114376 | epot = -230.935329589533 | etot = -178.207135267867 +896000 ekin = 20.0060219077691 | erot = 31.457482996745 | epot = -230.39059212909 | etot = -178.927087224576 +897000 ekin = 19.5877677637713 | erot = 30.8725368660366 | epot = -229.679299884647 | etot = -179.218995254839 +898000 ekin = 19.5649042545347 | erot = 30.6384498007997 | epot = -228.784507947033 | etot = -178.581153891699 +899000 ekin = 19.552835254318 | erot = 29.951844791116 | epot = -227.835835338061 | etot = -178.331155292627 +900000 ekin = 19.2943713466608 | erot = 28.266076937142 | epot = -226.951949904772 | etot = -179.391501620969 +901000 ekin = 18.7114972173853 | erot = 25.779754104773 | epot = -226.031983135348 | etot = -181.54073181319 +902000 ekin = 18.7187531634708 | erot = 21.6824516537499 | epot = -225.333624072524 | etot = -184.932419255303 +903000 ekin = 18.5839455909793 | erot = 21.3627578096897 | epot = -224.798501909831 | etot = -184.851798509162 +904000 ekin = 18.3200785166187 | erot = 21.0384699999409 | epot = -224.517265654088 | etot = -185.158717137528 +905000 ekin = 18.2865838363112 | erot = 22.5880133859383 | epot = -224.539131448644 | etot = -183.664534226394 +906000 ekin = 18.8425722270119 | erot = 21.9502833403246 | epot = -224.826601919796 | etot = -184.03374635246 +907000 ekin = 18.236662353643 | erot = 21.6508700749443 | epot = -225.411854073913 | etot = -185.524321645325 +908000 ekin = 19.0863284801222 | erot = 21.7256265222381 | epot = -225.925114677336 | etot = -185.113159674975 +909000 ekin = 18.6818812816023 | erot = 20.5599381624967 | epot = -226.282894133629 | etot = -187.04107468953 +910000 ekin = 19.0812656136231 | erot = 20.4145332853015 | epot = -226.698405476378 | etot = -187.202606577453 +911000 ekin = 18.9756818734077 | erot = 19.7026952453737 | epot = -227.201366089943 | etot = -188.522988971161 +912000 ekin = 19.4517334786722 | erot = 19.3460897587287 | epot = -227.803131570748 | etot = -189.005308333347 +913000 ekin = 19.487052846439 | erot = 19.4558063021173 | epot = -228.833499323783 | etot = -189.890640175227 +914000 ekin = 20.0013452620764 | erot = 19.8883578065421 | epot = -230.188717691798 | etot = -190.299014623179 +915000 ekin = 20.9190174527208 | erot = 21.5162066495227 | epot = -231.33235656658 | etot = -188.897132464337 +916000 ekin = 21.0408041290695 | erot = 20.6706622893139 | epot = -232.345019966097 | etot = -190.633553547713 +917000 ekin = 21.4182021320957 | erot = 20.3350739399058 | epot = -233.071031631301 | etot = -191.317755559299 +918000 ekin = 22.0971055055586 | erot = 18.9655185938109 | epot = -233.580798555561 | etot = -192.518174456191 +919000 ekin = 22.5486106562676 | erot = 18.3948377546432 | epot = -234.050312577178 | etot = -193.106864166267 +920000 ekin = 23.3254614038352 | erot = 19.5922944610403 | epot = -234.48534712321 | etot = -191.567591258335 +921000 ekin = 23.5452459126828 | erot = 20.5850080381015 | epot = -234.86333152558 | etot = -190.733077574796 +922000 ekin = 23.548927893765 | erot = 21.8847693351997 | epot = -235.159655748814 | etot = -189.72595851985 +923000 ekin = 23.6264800883718 | erot = 24.823701669703 | epot = -235.319615013714 | etot = -186.869433255639 +924000 ekin = 23.4484029162379 | erot = 25.2387940247724 | epot = -235.348442838844 | etot = -186.661245897834 +925000 ekin = 23.7581201931874 | erot = 26.0564388640377 | epot = -235.235791589113 | etot = -185.421232531888 +926000 ekin = 23.2671712311938 | erot = 27.0589269562523 | epot = -234.804321198793 | etot = -184.478223011347 +927000 ekin = 23.0270381962365 | erot = 29.4095030756175 | epot = -234.307939870163 | etot = -181.871398598309 +928000 ekin = 23.140501344179 | erot = 27.0790502179807 | epot = -233.844847745639 | etot = -183.62529618348 +929000 ekin = 22.2734898741118 | erot = 27.0674755071555 | epot = -233.049914186603 | etot = -183.708948805335 +930000 ekin = 21.6339427121745 | erot = 25.2225644782622 | epot = -232.095625490262 | etot = -185.239118299825 +931000 ekin = 20.9327398893734 | erot = 22.3817305427933 | epot = -231.012404519165 | etot = -187.697934086999 +932000 ekin = 20.4822193525442 | erot = 22.9972350477763 | epot = -230.147455250577 | etot = -186.668000850256 +933000 ekin = 19.9660353920888 | erot = 24.4740543358249 | epot = -229.586577553208 | etot = -185.146487825294 +934000 ekin = 19.3969944972964 | erot = 23.9687951023098 | epot = -229.129558438895 | etot = -185.763768839289 +935000 ekin = 18.8183272744565 | erot = 23.494590376579 | epot = -228.829650383225 | etot = -186.516732732189 +936000 ekin = 17.9161255220784 | erot = 26.3097805675523 | epot = -228.725255966952 | etot = -184.499349877321 +937000 ekin = 17.4090072925044 | erot = 28.2846119714553 | epot = -228.595685952083 | etot = -182.902066688124 +938000 ekin = 17.7095687249429 | erot = 28.4339381503916 | epot = -228.52964518166 | etot = -182.386138306326 +939000 ekin = 17.5520408874173 | erot = 27.0941576154426 | epot = -228.469555611768 | etot = -183.823357108909 +940000 ekin = 17.1798814813059 | erot = 25.8182574439337 | epot = -228.458369765694 | etot = -185.460230840454 +941000 ekin = 18.3127771365279 | erot = 26.1340829522924 | epot = -228.605257427977 | etot = -184.158397339157 +942000 ekin = 18.4394261942677 | erot = 25.2374530821303 | epot = -228.698077294464 | etot = -185.021198018066 +943000 ekin = 18.2926042504087 | erot = 25.6259778525084 | epot = -228.714835650707 | etot = -184.796253547789 +944000 ekin = 18.1985428862211 | erot = 27.2944037574074 | epot = -228.856509809853 | etot = -183.363563166225 +945000 ekin = 18.5074415121775 | erot = 27.6142744599881 | epot = -229.209548154119 | etot = -183.087832181953 +946000 ekin = 19.2233115923275 | erot = 29.6826055408939 | epot = -229.700854946272 | etot = -180.79493781305 +947000 ekin = 19.2209049259883 | erot = 28.9510045058796 | epot = -230.298982034344 | etot = -182.127072602476 +948000 ekin = 19.7441291687864 | erot = 26.2906426684946 | epot = -230.779259933587 | etot = -184.744488096306 +949000 ekin = 19.4506543919674 | erot = 26.8808216821455 | epot = -231.059979079511 | etot = -184.728503005398 +950000 ekin = 20.1645638300332 | erot = 25.6765899295848 | epot = -231.255749555474 | etot = -185.414595795856 +951000 ekin = 20.6156032604793 | erot = 23.3780963018669 | epot = -231.363279926649 | etot = -187.369580364303 +952000 ekin = 20.397762898021 | erot = 21.9317814265749 | epot = -231.413145962119 | etot = -189.083601637523 +953000 ekin = 21.0736084801864 | erot = 21.1438497831439 | epot = -231.535497877041 | etot = -189.318039613711 +954000 ekin = 22.2970457335312 | erot = 21.8052778907762 | epot = -231.61117831621 | etot = -187.508854691902 +955000 ekin = 22.119368227684 | erot = 23.2345496019292 | epot = -231.828383029989 | etot = -186.474465200376 +956000 ekin = 21.4925632863079 | erot = 21.4930515028271 | epot = -232.064300377829 | etot = -189.078685588694 +957000 ekin = 20.8333682688634 | erot = 22.8032486196631 | epot = -232.190793202397 | etot = -188.554176313871 +958000 ekin = 19.8501740638794 | erot = 24.4089530073582 | epot = -232.249982663747 | etot = -187.990855592509 +959000 ekin = 19.2680019449165 | erot = 25.5054723395896 | epot = -232.152549289162 | etot = -187.379075004656 +960000 ekin = 19.7794915155661 | erot = 24.9916198272161 | epot = -231.918033034319 | etot = -187.146921691537 +961000 ekin = 19.2751025937535 | erot = 25.8738975860354 | epot = -231.741716385163 | etot = -186.592716205374 +962000 ekin = 19.5337863893408 | erot = 24.9356255276758 | epot = -231.55739577143 | etot = -187.087983854414 +963000 ekin = 18.9999723551409 | erot = 25.6087844134591 | epot = -231.447506108069 | etot = -186.838749339469 +964000 ekin = 18.8752847703513 | erot = 24.9133910089691 | epot = -231.338447218817 | etot = -187.549771439496 +965000 ekin = 19.291184662028 | erot = 26.9200173912746 | epot = -231.200004911496 | etot = -184.988802858193 +966000 ekin = 19.9923055028309 | erot = 23.6358047261547 | epot = -231.075767261895 | etot = -187.44765703291 +967000 ekin = 20.7057273743393 | erot = 22.5792578588179 | epot = -230.879832297065 | etot = -187.594847063908 +968000 ekin = 20.9571086143562 | erot = 20.068819571795 | epot = -230.940571243941 | etot = -189.914643057789 +969000 ekin = 21.1817427297271 | erot = 21.825570412089 | epot = -231.039838752312 | etot = -188.032525610496 +970000 ekin = 21.6764110888425 | erot = 18.6641228269477 | epot = -231.330833358017 | etot = -190.990299442226 +971000 ekin = 21.6293984081523 | erot = 20.4985343496002 | epot = -231.743853106541 | etot = -189.615920348789 +972000 ekin = 21.8321017334667 | erot = 24.1203627051505 | epot = -232.392520631785 | etot = -186.440056193167 +973000 ekin = 22.2085815332021 | erot = 23.693087815175 | epot = -232.912739470324 | etot = -187.011070121947 +974000 ekin = 23.847360088775 | erot = 24.6762793762862 | epot = -233.368044095902 | etot = -184.844404630841 +975000 ekin = 23.8772760481354 | erot = 23.8186315371493 | epot = -233.675813480515 | etot = -185.979905895231 +976000 ekin = 24.8508847684197 | erot = 25.4916104671426 | epot = -233.730386974331 | etot = -183.387891738769 +977000 ekin = 25.503947524416 | erot = 25.977795351237 | epot = -233.493574624629 | etot = -182.011831748976 +978000 ekin = 25.1301492488327 | erot = 23.6629990089568 | epot = -232.903591402815 | etot = -184.110443145025 +979000 ekin = 24.5159482950054 | erot = 23.0268756855837 | epot = -231.985954800605 | etot = -184.443130820016 +980000 ekin = 24.3566813412311 | erot = 22.1670075667718 | epot = -230.990647999228 | etot = -184.466959091225 +981000 ekin = 23.9671984077651 | erot = 21.1028376661039 | epot = -230.100691904619 | etot = -185.03065583075 +982000 ekin = 24.2014904181518 | erot = 21.766454128543 | epot = -229.357805757613 | etot = -183.389861210918 +983000 ekin = 24.7761393638494 | erot = 21.5867990158502 | epot = -228.528183005968 | etot = -182.165244626269 +984000 ekin = 24.762354593527 | erot = 20.3394309281687 | epot = -227.693626881489 | etot = -182.591841359793 +985000 ekin = 23.1046341904546 | erot = 20.4859555093025 | epot = -226.832364952595 | etot = -183.241775252838 +986000 ekin = 22.9917171657182 | erot = 19.6850542240413 | epot = -225.931729672514 | etot = -183.254958282755 +987000 ekin = 23.0807717247555 | erot = 18.7933780253197 | epot = -225.294914737568 | etot = -183.420764987493 +988000 ekin = 23.4666498858033 | erot = 18.3944401818207 | epot = -224.462201121502 | etot = -182.601111053878 +989000 ekin = 22.8294990773184 | erot = 18.3438283695259 | epot = -223.609265715967 | etot = -182.435938269123 +990000 ekin = 22.7066871299428 | erot = 18.5469186746782 | epot = -222.854303271458 | etot = -181.600697466837 +991000 ekin = 22.1383192479068 | erot = 18.4323256035066 | epot = -222.260388874341 | etot = -181.689744022928 +992000 ekin = 21.6825567231224 | erot = 17.8750037490483 | epot = -221.638206330132 | etot = -182.080645857962 +993000 ekin = 21.6468556176261 | erot = 19.5312645063955 | epot = -221.115778704445 | etot = -179.937658580423 +994000 ekin = 21.4467710605119 | erot = 22.8410951796741 | epot = -220.729552539755 | etot = -176.441686299569 +995000 ekin = 22.4071907674418 | erot = 20.5892070380571 | epot = -220.394740391854 | etot = -177.398342586355 +996000 ekin = 22.1528083326795 | erot = 20.104343598086 | epot = -220.236106067073 | etot = -177.978954136307 +997000 ekin = 21.4854485286746 | erot = 19.7617644517094 | epot = -220.302222594169 | etot = -179.055009613785 +998000 ekin = 22.1449863079611 | erot = 20.4384133517957 | epot = -220.780253661163 | etot = -178.196854001406 +999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 +1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 + 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 +Loop time of 51.9408 on 1 procs for 1000000 steps with 26 atoms + +Performance: 28.378 ns/day, 0.846 hours/ns, 19252.681 timesteps/s, 500.570 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 44.649 | 44.649 | 44.649 | 0.0 | 85.96 +Bond | 1.2217 | 1.2217 | 1.2217 | 0.0 | 2.35 +Neigh | 0.011591 | 0.011591 | 0.011591 | 0.0 | 0.02 +Comm | 0.31411 | 0.31411 | 0.31411 | 0.0 | 0.60 +Output | 0.2259 | 0.2259 | 0.2259 | 0.0 | 0.43 +Modify | 5.2451 | 5.2451 | 5.2451 | 0.0 | 10.10 +Other | | 0.2734 | | | 0.53 + +Nlocal: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 301 ave 301 max 301 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:51 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 new file mode 100644 index 0000000000..14e1c35e27 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + scanning bonds ... + 1 = max bonds/atom + 26 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 24 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.007 seconds +Setting atom values ... + 26 settings made for mass +26 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 48.032697 + ghost atom cutoff = 48.032697 + binsize = 24.016348, bins = 15 15 15 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 +Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 299.91159 -228.12763 5.3145589 -200.46358 0.037365999 39304000 +1000 ekin = 23.3890953137706 | erot = 19.6410994523669 | epot = -223.453852955672 | etot = -180.423658189535 +2000 ekin = 23.1636407259802 | erot = 21.3625588607293 | epot = -224.083184468805 | etot = -179.556984882096 +3000 ekin = 23.2806646382535 | erot = 22.5430917602388 | epot = -224.768803309422 | etot = -178.945046910929 +4000 ekin = 23.9982606831172 | erot = 23.3468002016785 | epot = -225.369139455231 | etot = -178.024078570435 +5000 ekin = 24.165831446691 | erot = 24.309309123119 | epot = -225.647777921139 | etot = -177.172637351329 +6000 ekin = 24.6463592700502 | erot = 24.0743926173796 | epot = -225.506791813463 | etot = -176.786039926033 +7000 ekin = 24.3535569942788 | erot = 23.7545459891526 | epot = -225.024405145301 | etot = -176.91630216187 +8000 ekin = 24.1086868814849 | erot = 22.0830265599649 | epot = -224.271997801092 | etot = -178.080284359642 +9000 ekin = 23.6657562363458 | erot = 23.1988592381777 | epot = -223.434572814547 | etot = -176.569957340023 +10000 ekin = 24.3232494642814 | erot = 24.4646190421148 | epot = -222.599352113837 | etot = -173.811483607441 +11000 ekin = 23.5151408185546 | erot = 24.7247948775442 | epot = -221.829445800186 | etot = -173.589510104087 +12000 ekin = 23.1685925031279 | erot = 24.5168702274895 | epot = -221.283446631497 | etot = -173.597983900879 +13000 ekin = 22.5542770265459 | erot = 23.5479562044803 | epot = -220.966648997482 | etot = -174.864415766456 +14000 ekin = 22.1812934517937 | erot = 22.8843950945786 | epot = -220.909390045146 | etot = -175.843701498774 +15000 ekin = 21.6910740763736 | erot = 20.1250177447006 | epot = -221.050686326242 | etot = -179.234594505167 +16000 ekin = 22.4093549284696 | erot = 20.736944453168 | epot = -221.640495388654 | etot = -178.494196007016 +17000 ekin = 22.679935542291 | erot = 20.1401904659941 | epot = -222.539917467256 | etot = -179.71979145897 +18000 ekin = 22.7533504972992 | erot = 22.7880003534203 | epot = -223.497938845177 | etot = -177.956587994457 +19000 ekin = 22.6910824257598 | erot = 22.6775801630857 | epot = -224.397974314829 | etot = -179.029311725984 +20000 ekin = 22.4764122530343 | erot = 23.7180217709408 | epot = -225.277618576532 | etot = -179.083184552557 +21000 ekin = 22.3910995469036 | erot = 23.2739103814922 | epot = -226.054371546779 | etot = -180.389361618383 +22000 ekin = 22.7568179157572 | erot = 22.0747817368078 | epot = -226.677846442693 | etot = -181.846246790128 +23000 ekin = 23.0388332875658 | erot = 21.0371096765612 | epot = -226.873115293642 | etot = -182.797172329515 +24000 ekin = 22.9280961752663 | erot = 20.7369981826367 | epot = -226.863624686001 | etot = -183.198530328098 +25000 ekin = 23.1552675069494 | erot = 22.7089539602996 | epot = -226.603802406831 | etot = -180.739580939582 +26000 ekin = 23.1603034696877 | erot = 24.1226336440568 | epot = -226.15389780062 | etot = -178.870960686875 +27000 ekin = 22.8639956982148 | erot = 24.9308927260679 | epot = -225.734799028865 | etot = -177.939910604582 +28000 ekin = 22.8686406093792 | erot = 24.6702817199638 | epot = -225.404399605183 | etot = -177.865477275841 +29000 ekin = 22.7329708724114 | erot = 24.8206803603672 | epot = -225.288544762221 | etot = -177.734893529442 +30000 ekin = 23.2224697595134 | erot = 24.1186993911772 | epot = -225.281641810783 | etot = -177.940472660093 +31000 ekin = 23.2116217901824 | erot = 21.2110758669747 | epot = -225.379848736762 | etot = -180.957151079605 +32000 ekin = 22.6705345674289 | erot = 21.1222567836579 | epot = -225.626990597972 | etot = -181.834199246885 +33000 ekin = 22.5742554775595 | erot = 23.8115179286177 | epot = -226.196557922731 | etot = -179.810784516554 +34000 ekin = 22.4811628913946 | erot = 23.1703307206031 | epot = -227.132725939902 | etot = -181.481232327904 +35000 ekin = 22.1305128996843 | erot = 21.7768358380573 | epot = -228.241546350004 | etot = -184.334197612262 +36000 ekin = 22.3064371288266 | erot = 23.6090073902907 | epot = -229.291792709837 | etot = -183.37634819072 +37000 ekin = 22.7954030625747 | erot = 26.5244949994173 | epot = -230.44896109423 | etot = -181.129063032238 +38000 ekin = 22.021936313581 | erot = 28.7809192800672 | epot = -231.527472091849 | etot = -180.724616498201 +39000 ekin = 21.4311061995551 | erot = 30.0076463982257 | epot = -232.292567603581 | etot = -180.8538150058 +40000 ekin = 22.1961102532617 | erot = 28.4384036307401 | epot = -232.768624821777 | etot = -182.134110937775 +41000 ekin = 22.1632663233095 | erot = 27.8241627319402 | epot = -232.914504546317 | etot = -182.927075491067 +42000 ekin = 21.1410868775786 | erot = 26.870218141795 | epot = -232.876921131849 | etot = -184.865616112475 +43000 ekin = 21.3077823999456 | erot = 29.4997981842649 | epot = -232.609490543326 | etot = -181.801909959116 +44000 ekin = 21.0347661835417 | erot = 30.6694367820553 | epot = -232.102541009681 | etot = -180.398338044084 +45000 ekin = 20.0324931780768 | erot = 31.6373084224142 | epot = -231.359075571458 | etot = -179.689273970967 +46000 ekin = 19.8601076626959 | erot = 27.6516450222689 | epot = -230.481472443215 | etot = -182.96971975825 +47000 ekin = 19.9409510348244 | erot = 24.2746077209965 | epot = -229.669745177728 | etot = -185.454186421907 +48000 ekin = 20.2692406564663 | erot = 24.1549347770059 | epot = -228.892944669037 | etot = -184.468769235565 +49000 ekin = 19.7308285932956 | erot = 25.0778897556889 | epot = -228.04425642055 | etot = -183.235538071566 +50000 ekin = 19.5156647106263 | erot = 22.9395420283448 | epot = -227.011157830413 | etot = -184.555951091442 +51000 ekin = 19.6024948282074 | erot = 24.0313890926859 | epot = -226.023373255268 | etot = -182.389489334375 +52000 ekin = 19.8286591378852 | erot = 22.0208354730768 | epot = -225.032119343055 | etot = -183.182624732093 +53000 ekin = 19.3575981919063 | erot = 22.7897166177213 | epot = -224.158699287711 | etot = -182.011384478083 +54000 ekin = 19.597311059818 | erot = 23.0278186836853 | epot = -223.146432587169 | etot = -180.521302843666 +55000 ekin = 19.3207453743081 | erot = 22.0468752508626 | epot = -222.056416747158 | etot = -180.688796121987 +56000 ekin = 18.9770983953914 | erot = 20.6896918925267 | epot = -221.097322814135 | etot = -181.430532526217 +57000 ekin = 19.2291543150894 | erot = 18.2138179116051 | epot = -220.326696880738 | etot = -182.883724654043 +58000 ekin = 19.7989002082911 | erot = 17.8570481045562 | epot = -219.66066516308 | etot = -182.004716850233 +59000 ekin = 20.1354893580566 | erot = 18.0275449356124 | epot = -219.109861890285 | etot = -180.946827596616 +60000 ekin = 20.1400165937336 | erot = 16.7164726976129 | epot = -218.497904222289 | etot = -181.641414930942 +61000 ekin = 20.4228706753348 | erot = 15.3375065644544 | epot = -217.960810097484 | etot = -182.200432857695 +62000 ekin = 20.1686520767929 | erot = 14.8244535971852 | epot = -217.555103496147 | etot = -182.561997822169 +63000 ekin = 19.311066891783 | erot = 16.0064319386931 | epot = -217.355843552053 | etot = -182.038344721576 +64000 ekin = 18.6500742611855 | erot = 16.7733280191606 | epot = -217.424263371911 | etot = -182.000861091564 +65000 ekin = 18.4635153424261 | erot = 17.7526461844363 | epot = -217.607200736113 | etot = -181.391039209251 +66000 ekin = 18.0355770665484 | erot = 17.7854478795887 | epot = -217.893635735966 | etot = -182.072610789828 +67000 ekin = 18.7683164596081 | erot = 19.080252052141 | epot = -218.398035038712 | etot = -180.549466526963 +68000 ekin = 19.5633237463074 | erot = 19.5360521825708 | epot = -219.279673886377 | etot = -180.180297957499 +69000 ekin = 20.2188862219853 | erot = 20.833043152936 | epot = -220.282200151711 | etot = -179.23027077679 +70000 ekin = 20.9970230548361 | erot = 19.0573782912758 | epot = -221.465010968187 | etot = -181.410609622075 +71000 ekin = 22.2151160410886 | erot = 18.5722600954372 | epot = -222.617922299482 | etot = -181.830546162956 +72000 ekin = 23.0812082679138 | erot = 20.9554395379592 | epot = -224.077548221027 | etot = -180.040900415154 +73000 ekin = 24.1112874481562 | erot = 21.3307333887604 | epot = -225.657040151954 | etot = -180.215019315038 +74000 ekin = 25.1420377195353 | erot = 21.9350931527228 | epot = -226.775976258114 | etot = -179.698845385856 +75000 ekin = 25.4905080277013 | erot = 20.8716474966583 | epot = -227.44994158467 | etot = -181.087786060311 +76000 ekin = 26.1889777417351 | erot = 18.9373050893096 | epot = -227.905073960386 | etot = -182.778791129342 +77000 ekin = 26.6309013716286 | erot = 19.5714794491311 | epot = -228.081005377953 | etot = -181.878624557193 +78000 ekin = 27.3057147200393 | erot = 19.5248231586005 | epot = -228.040153322525 | etot = -181.209615443886 +79000 ekin = 28.2640662888057 | erot = 20.2680283946488 | epot = -227.894218120703 | etot = -179.362123437249 +80000 ekin = 28.8799414765843 | erot = 21.2755780503219 | epot = -227.426549194774 | etot = -177.271029667868 +81000 ekin = 28.0858484625652 | erot = 21.7656751298647 | epot = -226.837288216447 | etot = -176.985764624017 +82000 ekin = 27.5576739603813 | erot = 21.5235335244366 | epot = -226.257098694314 | etot = -177.175891209496 +83000 ekin = 27.0556891289388 | erot = 22.6329456874458 | epot = -225.705589513145 | etot = -176.01695469676 +84000 ekin = 26.940061932639 | erot = 22.4076039984471 | epot = -225.381193301861 | etot = -176.033527370774 +85000 ekin = 26.525652465447 | erot = 24.4523763465308 | epot = -225.328349372335 | etot = -174.350320560357 +86000 ekin = 26.2488146649899 | erot = 24.9404486230819 | epot = -225.600551034373 | etot = -174.411287746301 +87000 ekin = 25.8921444638997 | erot = 23.8549898140682 | epot = -225.944879311363 | etot = -176.197745033396 +88000 ekin = 26.2103045690956 | erot = 23.1783147432123 | epot = -226.027774274625 | etot = -176.639154962317 +89000 ekin = 25.9835312219869 | erot = 24.2571523005165 | epot = -225.843728416076 | etot = -175.603044893573 +90000 ekin = 25.0784166533943 | erot = 23.6606895366222 | epot = -225.518913230511 | etot = -176.779807040494 +91000 ekin = 25.1550989963772 | erot = 24.611658714882 | epot = -225.044629759836 | etot = -175.277872048577 +92000 ekin = 24.6322805735348 | erot = 23.0482358024938 | epot = -224.419349930751 | etot = -176.738833554722 +93000 ekin = 24.180459234874 | erot = 20.7592927466895 | epot = -223.586212452689 | etot = -178.646460471126 +94000 ekin = 22.9793960468067 | erot = 20.9605947384726 | epot = -222.799813856714 | etot = -178.859823071435 +95000 ekin = 22.0929244299446 | erot = 22.3265647171473 | epot = -222.029129765178 | etot = -177.609640618086 +96000 ekin = 21.7264489643602 | erot = 21.1719809671405 | epot = -221.221631774717 | etot = -178.323201843216 +97000 ekin = 21.4220036658247 | erot = 21.3543994979149 | epot = -220.52548534737 | etot = -177.74908218363 +98000 ekin = 20.0618032599352 | erot = 22.5876428184093 | epot = -219.923872605452 | etot = -177.274426527108 +99000 ekin = 19.3288174724157 | erot = 23.7511671518151 | epot = -219.367088850842 | etot = -176.287104226611 +100000 ekin = 18.4832594748416 | erot = 23.1505163286733 | epot = -218.93835041027 | etot = -177.304574606755 +101000 ekin = 18.2036045057376 | erot = 23.4110434093513 | epot = -218.810174271335 | etot = -177.195526356247 +102000 ekin = 19.1822681980068 | erot = 24.5380584864956 | epot = -219.20692211123 | etot = -175.486595426727 +103000 ekin = 19.6432797836894 | erot = 24.6590917201035 | epot = -219.897839906815 | etot = -175.595468403022 +104000 ekin = 20.1705942940374 | erot = 24.5511248426482 | epot = -220.691524456858 | etot = -175.969805320173 +105000 ekin = 20.4521236023122 | erot = 24.9947804545851 | epot = -221.484673188626 | etot = -176.037769131728 +106000 ekin = 20.2290985098953 | erot = 27.3725689281464 | epot = -222.355241194015 | etot = -174.753573755973 +107000 ekin = 20.8434847834034 | erot = 26.3604100874063 | epot = -223.150037642897 | etot = -175.946142772087 +108000 ekin = 21.412418363854 | erot = 28.2162878060305 | epot = -223.460424862129 | etot = -173.831718692244 +109000 ekin = 21.4548274110363 | erot = 30.3230159735583 | epot = -223.240254565236 | etot = -171.462411180641 +110000 ekin = 21.0213729404218 | erot = 29.3710550207835 | epot = -222.579286542226 | etot = -172.186858581021 +111000 ekin = 20.9967841720846 | erot = 26.7618200853704 | epot = -221.876250793147 | etot = -174.117646535692 +112000 ekin = 21.7067956747879 | erot = 24.9536304481639 | epot = -221.394505355036 | etot = -174.734079232084 +113000 ekin = 21.4580535818318 | erot = 22.7691051824902 | epot = -221.519820597203 | etot = -177.292661832881 +114000 ekin = 22.2538283177252 | erot = 22.1731381215523 | epot = -221.687750534437 | etot = -177.260784095159 +115000 ekin = 22.7396594344901 | erot = 20.8608644375928 | epot = -222.152243091207 | etot = -178.551719219124 +116000 ekin = 24.1978150545115 | erot = 21.3688456685818 | epot = -222.980866690549 | etot = -177.414205967455 +117000 ekin = 25.4933258533643 | erot = 22.6030027739669 | epot = -224.127289238825 | etot = -176.030960611493 +118000 ekin = 26.5632696276086 | erot = 22.5348729995318 | epot = -225.275605356332 | etot = -176.177462729191 +119000 ekin = 27.3565904118111 | erot = 23.0690511978526 | epot = -226.447636503629 | etot = -176.021994893965 +120000 ekin = 29.3515149477993 | erot = 22.9538643517138 | epot = -227.384133540075 | etot = -175.078754240562 +121000 ekin = 30.5981861627602 | erot = 24.0718786854702 | epot = -228.0863722092 | etot = -173.416307360969 +122000 ekin = 30.8337076451186 | erot = 21.5728983486705 | epot = -228.574513811433 | etot = -176.167907817644 +123000 ekin = 31.5034781314849 | erot = 24.7369743163131 | epot = -228.825132694326 | etot = -172.584680246528 +124000 ekin = 32.5012268554423 | erot = 22.3540490361114 | epot = -229.031726697549 | etot = -174.176450805995 +125000 ekin = 32.7837623568763 | erot = 21.6390695988794 | epot = -229.355357070393 | etot = -174.932525114638 +126000 ekin = 34.6524233539235 | erot = 20.8886638576163 | epot = -229.754016136603 | etot = -174.212928925063 +127000 ekin = 34.0859583483566 | erot = 20.87571356796 | epot = -230.186745529299 | etot = -175.225073612982 +128000 ekin = 33.3654002002854 | erot = 17.8696662885262 | epot = -230.452008826877 | etot = -179.216942338065 +129000 ekin = 32.879700171019 | erot = 20.1227819588362 | epot = -230.66738519366 | etot = -177.664903063805 +130000 ekin = 32.5779755655807 | erot = 22.5079760785794 | epot = -230.755161253226 | etot = -175.669209609066 +131000 ekin = 32.0009253066221 | erot = 23.4002695617563 | epot = -230.587415910688 | etot = -175.186221042309 +132000 ekin = 30.6104507658518 | erot = 23.2152891369288 | epot = -230.187009153994 | etot = -176.361269251214 +133000 ekin = 30.0801055500021 | erot = 24.89872490236 | epot = -229.502463574013 | etot = -174.523633121651 +134000 ekin = 29.5703478432003 | erot = 25.5419443422135 | epot = -228.376328698803 | etot = -173.264036513389 +135000 ekin = 27.8494638285662 | erot = 22.1463271581356 | epot = -226.796614760718 | etot = -176.800823774016 +136000 ekin = 26.7413064146633 | erot = 24.9789465866713 | epot = -225.063840059921 | etot = -173.343587058586 +137000 ekin = 25.6957193105053 | erot = 20.7412156523377 | epot = -223.397630735845 | etot = -176.960695773002 +138000 ekin = 23.6295036307194 | erot = 22.156062146465 | epot = -221.790362287186 | etot = -176.004796510002 +139000 ekin = 21.3906159765428 | erot = 21.7146099871639 | epot = -220.250844850201 | etot = -177.145618886495 +140000 ekin = 20.4985795938428 | erot = 20.8528672558468 | epot = -218.909318457139 | etot = -177.557871607449 +141000 ekin = 20.0359949166403 | erot = 21.2802479225099 | epot = -217.577251694951 | etot = -176.261008855801 +142000 ekin = 18.9631892259955 | erot = 19.8482921778254 | epot = -216.554661187853 | etot = -177.743179784032 +143000 ekin = 18.9783976628076 | erot = 21.2354711831475 | epot = -215.943444643249 | etot = -175.729575797294 +144000 ekin = 18.3622731665631 | erot = 20.8806330220523 | epot = -215.526530561429 | etot = -176.283624372814 +145000 ekin = 18.3633778590725 | erot = 20.9808337178454 | epot = -215.141180064732 | etot = -175.796968487814 +146000 ekin = 18.0030641174453 | erot = 20.1144458830263 | epot = -215.132079230415 | etot = -177.014569229944 +147000 ekin = 18.1301824506837 | erot = 20.0682713533626 | epot = -215.558128457865 | etot = -177.359674653818 +148000 ekin = 18.7692583084233 | erot = 18.7526905862527 | epot = -216.118789082644 | etot = -178.596840187968 +149000 ekin = 18.9701199796348 | erot = 21.3459169858944 | epot = -216.705869035682 | etot = -176.389832070152 +150000 ekin = 19.1460230366766 | erot = 22.9728862104556 | epot = -217.097167008501 | etot = -174.978257761369 +151000 ekin = 19.9232401081762 | erot = 20.8260224389232 | epot = -217.485240320698 | etot = -176.735977773599 +152000 ekin = 20.1824516077178 | erot = 20.0237977742153 | epot = -217.959645068293 | etot = -177.75339568636 +153000 ekin = 21.0207460333017 | erot = 21.268492565156 | epot = -218.612718008189 | etot = -176.323479409731 +154000 ekin = 22.534961994461 | erot = 20.9919099903807 | epot = -219.177409254363 | etot = -175.650537269521 +155000 ekin = 22.8618213684381 | erot = 19.5692643142745 | epot = -219.570021303563 | etot = -177.138935620851 +156000 ekin = 23.1051643701801 | erot = 16.4296764652247 | epot = -219.703156446911 | etot = -180.168315611506 +157000 ekin = 23.2429556198953 | erot = 18.0924487652884 | epot = -219.692327251345 | etot = -178.356922866161 +158000 ekin = 23.0355467188289 | erot = 18.2828932149397 | epot = -219.48465834254 | etot = -178.166218408772 +159000 ekin = 23.1050695121227 | erot = 16.2275027241546 | epot = -219.231547257504 | etot = -179.898975021227 +160000 ekin = 22.7521851912413 | erot = 16.6417481664669 | epot = -219.073812974093 | etot = -179.679879616385 +161000 ekin = 23.2701284387811 | erot = 17.0428745048628 | epot = -218.662884465419 | etot = -178.349881521775 +162000 ekin = 23.4520460412958 | erot = 19.2723698795182 | epot = -218.246057424873 | etot = -175.521641504059 +163000 ekin = 23.689441669341 | erot = 16.1416805717479 | epot = -218.038571722494 | etot = -178.207449481405 +164000 ekin = 23.3619421025109 | erot = 18.22708784978 | epot = -218.093772102733 | etot = -176.504742150442 +165000 ekin = 23.8064702087761 | erot = 19.6627695131554 | epot = -218.432017549968 | etot = -174.962777828037 +166000 ekin = 24.0139008081603 | erot = 20.0731418226024 | epot = -219.005861365541 | etot = -174.918818734778 +167000 ekin = 24.0624950654638 | erot = 20.9748981844942 | epot = -219.683607499488 | etot = -174.64621424953 +168000 ekin = 23.9376600547935 | erot = 20.1285243447132 | epot = -220.420457921599 | etot = -176.354273522093 +169000 ekin = 23.5298927322548 | erot = 20.2068282573737 | epot = -221.313567545343 | etot = -177.576846555714 +170000 ekin = 23.7768907445282 | erot = 21.2771123646888 | epot = -222.337207228985 | etot = -177.283204119768 +171000 ekin = 24.1370595671943 | erot = 23.097407978718 | epot = -223.5506470736 | etot = -176.316179527688 +172000 ekin = 24.4668786543479 | erot = 25.3209673144829 | epot = -224.697775116656 | etot = -174.909929147825 +173000 ekin = 24.6123421907483 | erot = 25.55710330111 | epot = -225.927114756503 | etot = -175.757669264645 +174000 ekin = 24.1184603587473 | erot = 26.344734075088 | epot = -227.192870039681 | etot = -176.729675605846 +175000 ekin = 24.6198790665726 | erot = 26.2179225737243 | epot = -228.430613666214 | etot = -177.592812025917 +176000 ekin = 24.6885745323025 | erot = 25.3760086033795 | epot = -229.590489142521 | etot = -179.525906006839 +177000 ekin = 25.8487289680921 | erot = 27.3473459150405 | epot = -230.512099208118 | etot = -177.316024324985 +178000 ekin = 25.7936599135358 | erot = 26.8557059905942 | epot = -231.146460411413 | etot = -178.497094507283 +179000 ekin = 26.1888961667669 | erot = 29.1002089068839 | epot = -231.411675557269 | etot = -176.122570483618 +180000 ekin = 26.0135600090731 | erot = 27.5817576880658 | epot = -231.273797896987 | etot = -177.678480199848 +181000 ekin = 26.2264624864677 | erot = 25.4290614265803 | epot = -230.913442560937 | etot = -179.257918647889 +182000 ekin = 26.1398552438982 | erot = 24.0809599689769 | epot = -230.511696027826 | etot = -180.290880814951 +183000 ekin = 26.1556145401761 | erot = 24.0766924985731 | epot = -229.818266971064 | etot = -179.585959932315 +184000 ekin = 27.3086871074633 | erot = 24.4288359228746 | epot = -228.839517782805 | etot = -177.101994752467 +185000 ekin = 27.4898787585441 | erot = 24.7938482452323 | epot = -227.666559851805 | etot = -175.382832848029 +186000 ekin = 27.3328782862148 | erot = 22.6658429472471 | epot = -226.350890551421 | etot = -176.352169317959 +187000 ekin = 26.7948174814632 | erot = 22.6470038181953 | epot = -225.081289232844 | etot = -175.639467933186 +188000 ekin = 27.8723845439341 | erot = 23.5234220005291 | epot = -223.908358510605 | etot = -172.512551966142 +189000 ekin = 28.1601880311353 | erot = 23.7261081823951 | epot = -222.800556775815 | etot = -170.914260562285 +190000 ekin = 28.0281791381836 | erot = 22.4495336007974 | epot = -221.746357664621 | etot = -171.26864492564 +191000 ekin = 28.3968994364094 | erot = 24.5513031073085 | epot = -220.887175628872 | etot = -167.938973085154 +192000 ekin = 27.7855852746761 | erot = 25.7678221031458 | epot = -220.147377425492 | etot = -166.59397004767 +193000 ekin = 27.0653969351198 | erot = 26.0797976416142 | epot = -219.448938305435 | etot = -166.303743728701 +194000 ekin = 26.591886956892 | erot = 27.2559987926336 | epot = -218.866818380032 | etot = -165.018932630506 +195000 ekin = 25.3875760139297 | erot = 30.4658402325932 | epot = -218.624921486327 | etot = -162.771505239804 +196000 ekin = 25.2698426080245 | erot = 29.5251795522301 | epot = -218.561614102179 | etot = -163.766591941925 +197000 ekin = 24.2903229144824 | erot = 31.8288244412473 | epot = -218.729796870422 | etot = -162.610649514693 +198000 ekin = 23.7276722827683 | erot = 32.0454149389688 | epot = -218.941804941586 | etot = -163.168717719849 +199000 ekin = 23.8463467560116 | erot = 31.965616978649 | epot = -219.185182684789 | etot = -163.373218950129 +200000 ekin = 23.3466100334222 | erot = 29.1399528434376 | epot = -219.23796368071 | etot = -166.75140080385 +201000 ekin = 22.7487917233094 | erot = 25.7244975420237 | epot = -219.090866114478 | etot = -170.617576849145 +202000 ekin = 22.1721332597989 | erot = 26.1511956277664 | epot = -218.778552074906 | etot = -170.455223187341 +203000 ekin = 21.7181344250325 | erot = 26.0871722320545 | epot = -218.390435495582 | etot = -170.585128838495 +204000 ekin = 21.0376564690026 | erot = 25.6226947809704 | epot = -218.05720217283 | etot = -171.396850922857 +205000 ekin = 20.7302702694838 | erot = 24.1599304176471 | epot = -217.801704730261 | etot = -172.91150404313 +206000 ekin = 21.3382716889647 | erot = 25.5578466968796 | epot = -217.705513220694 | etot = -170.80939483485 +207000 ekin = 21.929943769803 | erot = 24.3043622352602 | epot = -217.500606803152 | etot = -171.266300798088 +208000 ekin = 22.3703602648222 | erot = 23.8138985281345 | epot = -217.448247660947 | etot = -171.263988867991 +209000 ekin = 22.8322135815925 | erot = 24.3154754235774 | epot = -217.780621512497 | etot = -170.632932507327 +210000 ekin = 23.531458296701 | erot = 24.1781224892903 | epot = -218.426497805566 | etot = -170.716917019575 +211000 ekin = 24.3108042780204 | erot = 23.8117896585318 | epot = -219.237721464183 | etot = -171.115127527631 +212000 ekin = 25.5498843003363 | erot = 26.3148102829016 | epot = -220.148368449074 | etot = -168.283673865837 +213000 ekin = 26.7904826379273 | erot = 27.2908991135753 | epot = -221.046804647224 | etot = -166.965422895721 +214000 ekin = 27.9221149858574 | erot = 28.825031948947 | epot = -222.018023522183 | etot = -165.270876587378 +215000 ekin = 29.7060783522062 | erot = 26.6259095075768 | epot = -223.029189042779 | etot = -166.697201182996 +216000 ekin = 30.8166996672947 | erot = 27.4426017797676 | epot = -223.860903452266 | etot = -165.601602005203 +217000 ekin = 32.1062758748256 | erot = 28.480190382591 | epot = -224.420307416779 | etot = -163.833841159362 +218000 ekin = 34.0231354353329 | erot = 28.0396432492363 | epot = -224.762754873132 | etot = -162.699976188563 +219000 ekin = 35.0935147430151 | erot = 27.3420247123898 | epot = -224.844267242182 | etot = -162.408727786777 +220000 ekin = 36.6903483012276 | erot = 26.4046555014058 | epot = -224.674345925857 | etot = -161.579342123224 +221000 ekin = 37.0162358447748 | erot = 27.0644284813825 | epot = -224.294474180674 | etot = -160.213809854517 +222000 ekin = 37.2286352786866 | erot = 29.6452455867393 | epot = -223.646643282534 | etot = -156.772762417109 +223000 ekin = 37.1371706719775 | erot = 29.0338627066246 | epot = -223.02426705627 | etot = -156.853233677668 +224000 ekin = 37.7973687387399 | erot = 29.5349839686757 | epot = -222.452854546985 | etot = -155.120501839569 +225000 ekin = 37.8069973966967 | erot = 29.6422173132561 | epot = -221.948475640134 | etot = -154.499260930181 +226000 ekin = 37.3773991674874 | erot = 28.09605253081 | epot = -221.560990142565 | etot = -156.087538444267 +227000 ekin = 37.527755930331 | erot = 27.6808541221468 | epot = -221.483330512065 | etot = -156.274720459587 +228000 ekin = 38.4470067960778 | erot = 27.8146638288223 | epot = -221.276464510559 | etot = -155.014793885659 +229000 ekin = 39.1836147193506 | erot = 25.70095638706 | epot = -220.76463229751 | etot = -155.880061191099 +230000 ekin = 38.098964797451 | erot = 24.8377609072553 | epot = -219.990046626182 | etot = -157.053320921476 +231000 ekin = 36.1669798709402 | erot = 24.8108260069157 | epot = -219.186001203482 | etot = -158.208195325626 +232000 ekin = 36.2198119684192 | erot = 23.4065079338759 | epot = -218.360141683673 | etot = -158.733821781378 +233000 ekin = 34.9532458569289 | erot = 23.2139515607483 | epot = -217.384236817587 | etot = -159.21703939991 +234000 ekin = 33.7585177506638 | erot = 23.2139271576215 | epot = -216.590184561824 | etot = -159.617739653539 +235000 ekin = 32.5335134532386 | erot = 20.9776329357582 | epot = -215.733671699105 | etot = -162.222525310108 +236000 ekin = 31.2185234875872 | erot = 19.9753628972515 | epot = -214.975828378577 | etot = -163.781941993739 +237000 ekin = 30.4570685291383 | erot = 20.3543664256712 | epot = -214.499912868784 | etot = -163.688477913975 +238000 ekin = 30.2614586325617 | erot = 21.1886832898794 | epot = -214.361693708507 | etot = -162.911551786066 +239000 ekin = 30.4636237840023 | erot = 21.5186095678481 | epot = -214.441235319161 | etot = -162.459001967311 +240000 ekin = 30.1210218817714 | erot = 22.9784100820642 | epot = -214.858237469049 | etot = -161.758805505214 +241000 ekin = 30.3658666076425 | erot = 21.7261951348677 | epot = -215.434563747826 | etot = -163.342502005316 +242000 ekin = 31.3867694338899 | erot = 23.9153977300584 | epot = -216.072635834797 | etot = -160.770468670849 +243000 ekin = 31.1900708118743 | erot = 26.6273701728334 | epot = -216.694600313578 | etot = -158.877159328871 +244000 ekin = 31.1564882281032 | erot = 25.7058049551927 | epot = -217.265423330916 | etot = -160.40313014762 +245000 ekin = 32.4795705887834 | erot = 24.8995064535899 | epot = -217.720460688445 | etot = -160.341383646071 +246000 ekin = 32.872022647284 | erot = 22.333159106545 | epot = -218.061658138483 | etot = -162.856476384654 +247000 ekin = 33.4284260628809 | erot = 24.7591927551794 | epot = -218.263367004162 | etot = -160.075748186102 +248000 ekin = 32.4614988934282 | erot = 23.8539156460749 | epot = -218.302805394426 | etot = -161.987390854923 +249000 ekin = 32.1756176499451 | erot = 23.8767681339002 | epot = -218.304065910381 | etot = -162.251680126536 +250000 ekin = 32.2198888158387 | erot = 22.8375122406138 | epot = -218.144356419904 | etot = -163.086955363451 +251000 ekin = 32.3333741154669 | erot = 22.2973676925259 | epot = -217.820854022814 | etot = -163.190112214821 +252000 ekin = 32.6075392448557 | erot = 23.4769293692233 | epot = -217.429569515478 | etot = -161.345100901399 +253000 ekin = 32.4971688738337 | erot = 24.3030528043931 | epot = -216.984279947662 | etot = -160.184058269435 +254000 ekin = 31.8923138747249 | erot = 24.1415429248736 | epot = -216.529032269096 | etot = -160.495175469498 +255000 ekin = 31.4024206135883 | erot = 23.8129962675095 | epot = -216.108885088425 | etot = -160.893468207327 +256000 ekin = 31.4668964539727 | erot = 25.1555403914743 | epot = -215.777158729505 | etot = -159.154721884058 +257000 ekin = 30.1578271181182 | erot = 25.2224232604804 | epot = -215.398717214095 | etot = -160.018466835496 +258000 ekin = 30.052285311838 | erot = 25.7673281945382 | epot = -215.003795923615 | etot = -159.184182417239 +259000 ekin = 28.790005223663 | erot = 25.9071617879885 | epot = -214.672294871174 | etot = -159.975127859522 +260000 ekin = 28.824260164679 | erot = 25.3762394651934 | epot = -214.438705752551 | etot = -160.238206122679 +261000 ekin = 28.4516249893281 | erot = 24.3935835063456 | epot = -214.056107967132 | etot = -161.210899471458 +262000 ekin = 27.8087703289653 | erot = 22.2360995417882 | epot = -213.52238610892 | etot = -163.477516238166 +263000 ekin = 27.2988805169285 | erot = 22.3316425638774 | epot = -213.209725671803 | etot = -163.579202590997 +264000 ekin = 27.7705600653735 | erot = 23.2743633836993 | epot = -213.047162146333 | etot = -162.00223869726 +265000 ekin = 27.8709800491321 | erot = 23.5211350737156 | epot = -212.86511367636 | etot = -161.472998553512 +266000 ekin = 27.9918135619683 | erot = 23.7232253135648 | epot = -212.641590093523 | etot = -160.92655121799 +267000 ekin = 28.5234357395516 | erot = 24.0561346062967 | epot = -212.474716645669 | etot = -159.895146299821 +268000 ekin = 28.870687215238 | erot = 23.8306167734046 | epot = -212.508203135534 | etot = -159.806899146891 +269000 ekin = 29.2607991052743 | erot = 24.1133194421955 | epot = -212.537028623626 | etot = -159.162910076156 +270000 ekin = 28.5296269979822 | erot = 25.8732554655093 | epot = -212.31029476064 | etot = -157.907412297149 +271000 ekin = 28.9212541346642 | erot = 22.4473820635914 | epot = -212.324230216607 | etot = -160.955594018351 +272000 ekin = 29.6765055230995 | erot = 25.0261431612911 | epot = -212.625998104986 | etot = -157.923349420595 +273000 ekin = 29.7746844908601 | erot = 24.8432699221532 | epot = -212.915298586345 | etot = -158.297344173332 +274000 ekin = 29.9742743190805 | erot = 24.1999136810544 | epot = -213.041688653029 | etot = -158.867500652894 +275000 ekin = 29.5940338177725 | erot = 25.4819616152138 | epot = -213.067492330014 | etot = -157.991496897028 +276000 ekin = 30.2832320515794 | erot = 24.0723230457662 | epot = -213.253118366949 | etot = -158.897563269603 +277000 ekin = 30.4700966177081 | erot = 23.2212292830064 | epot = -213.621019589182 | etot = -159.929693688468 +278000 ekin = 30.67056507496 | erot = 24.4631770981652 | epot = -214.132222700305 | etot = -158.99848052718 +279000 ekin = 30.6357169264609 | erot = 19.8864866789268 | epot = -214.377025145056 | etot = -163.854821539669 +280000 ekin = 30.6259905609972 | erot = 18.665780487499 | epot = -214.4335387873 | etot = -165.141767738804 +281000 ekin = 30.5241190789795 | erot = 17.9408431561163 | epot = -214.446974019773 | etot = -165.982011784677 +282000 ekin = 30.2531856243418 | erot = 16.5789274482122 | epot = -214.432453220479 | etot = -167.600340147925 +283000 ekin = 29.4314819022737 | erot = 14.9978652258759 | epot = -214.684414044695 | etot = -170.255066916545 +284000 ekin = 30.4463102919895 | erot = 13.9713280303416 | epot = -215.084928089016 | etot = -170.667289766685 +285000 ekin = 31.0787017394374 | erot = 14.4465786715638 | epot = -215.631231905545 | etot = -170.105951494544 +286000 ekin = 31.1520316133396 | erot = 14.4930799914547 | epot = -216.300770408183 | etot = -170.655658803388 +287000 ekin = 32.351781766203 | erot = 16.6989745946407 | epot = -216.963878558876 | etot = -167.913122198032 +288000 ekin = 33.005541771032 | erot = 18.134215920469 | epot = -217.673454635531 | etot = -166.53369694403 +289000 ekin = 31.8618589209554 | erot = 18.4772719583004 | epot = -218.379723064086 | etot = -168.04059218483 +290000 ekin = 31.8344575426835 | erot = 19.7422352431296 | epot = -219.065973771903 | etot = -167.48928098609 +291000 ekin = 31.9518185930539 | erot = 20.621627266815 | epot = -219.570480405878 | etot = -166.997034546009 +292000 ekin = 32.6439243188648 | erot = 22.5302835108441 | epot = -219.892967757819 | etot = -164.71875992811 +293000 ekin = 31.4829450686937 | erot = 21.3316743728505 | epot = -219.958047969435 | etot = -167.143428527891 +294000 ekin = 31.6375180782201 | erot = 21.238624328018 | epot = -219.885582904306 | etot = -167.009440498068 +295000 ekin = 31.0253762184145 | erot = 22.4882784169501 | epot = -219.814823672917 | etot = -166.301169037553 +296000 ekin = 30.8124492018732 | erot = 21.713403837488 | epot = -219.710246306785 | etot = -167.184393267424 +297000 ekin = 30.6962957393053 | erot = 21.2387002912486 | epot = -219.446213938046 | etot = -167.511217907492 +298000 ekin = 30.2751045254072 | erot = 21.2588516620972 | epot = -219.069662492538 | etot = -167.535706305033 +299000 ekin = 30.2654549878554 | erot = 19.9050587659481 | epot = -218.83938043646 | etot = -168.668866682656 +300000 ekin = 30.0162960943798 | erot = 22.3467328364631 | epot = -218.595337871123 | etot = -166.232308940281 +301000 ekin = 29.6491535845194 | erot = 19.8418961043971 | epot = -218.642810229095 | etot = -169.151760540178 +302000 ekin = 29.8744151298851 | erot = 18.1734214421702 | epot = -218.872367696606 | etot = -170.824531124551 +303000 ekin = 30.5896376432356 | erot = 18.3628979719825 | epot = -219.385303830194 | etot = -170.432768214976 +304000 ekin = 30.8134874190764 | erot = 19.9151431938305 | epot = -220.085697355968 | etot = -169.357066743061 +305000 ekin = 31.2099214170774 | erot = 20.6624279502763 | epot = -220.87374787482 | etot = -169.001398507466 +306000 ekin = 31.5379241870259 | erot = 21.2324529548628 | epot = -221.686063335012 | etot = -168.915686193123 +307000 ekin = 32.2075616004244 | erot = 23.1042657052719 | epot = -222.42594670972 | etot = -167.114119404023 +308000 ekin = 32.5982898681942 | erot = 23.3642432119933 | epot = -222.922692953037 | etot = -166.96015987285 +309000 ekin = 32.4315134575481 | erot = 23.8633076366207 | epot = -223.184000926484 | etot = -166.889179832315 +310000 ekin = 32.1158150633277 | erot = 23.3576385972236 | epot = -223.437543256612 | etot = -167.964089596061 +311000 ekin = 33.0748530306084 | erot = 23.7247742792265 | epot = -223.800381213498 | etot = -167.000753903663 +312000 ekin = 34.0642489795215 | erot = 24.4005553104056 | epot = -224.015053783926 | etot = -165.550249493999 +313000 ekin = 33.3941820316022 | erot = 22.8657808322912 | epot = -224.224694496321 | etot = -167.964731632427 +314000 ekin = 32.8831430452506 | erot = 22.3521386618945 | epot = -224.328814014534 | etot = -169.093532307389 +315000 ekin = 32.6439304562237 | erot = 24.3395053721963 | epot = -224.403018580942 | etot = -167.419582752522 +316000 ekin = 32.5730201874399 | erot = 25.8715269487792 | epot = -224.429728916574 | etot = -165.985181780355 +317000 ekin = 31.691345936356 | erot = 27.6427411551856 | epot = -224.240735797652 | etot = -164.90664870611 +318000 ekin = 31.1651843502561 | erot = 26.792649242559 | epot = -223.979858021812 | etot = -166.022024428997 +319000 ekin = 31.7256674778549 | erot = 23.8408589889958 | epot = -223.590556061656 | etot = -168.024029594805 +320000 ekin = 31.7060827776545 | erot = 26.4684067579431 | epot = -223.249262306441 | etot = -165.074772770843 +321000 ekin = 31.6031237667453 | erot = 27.4509881705089 | epot = -223.147476089125 | etot = -164.093364151871 +322000 ekin = 30.3481482285902 | erot = 27.7216584811217 | epot = -222.937601855219 | etot = -164.867795145507 +323000 ekin = 29.3228062491828 | erot = 29.7362160481481 | epot = -222.700827695669 | etot = -163.641805398338 +324000 ekin = 30.0900580978278 | erot = 28.3009812560174 | epot = -222.702754485984 | etot = -164.311715132138 +325000 ekin = 28.9724465195176 | erot = 31.4194498954201 | epot = -222.678079364986 | etot = -162.286182950048 +326000 ekin = 29.6807119193739 | erot = 29.8368278955146 | epot = -222.408655317023 | etot = -162.891115502134 +327000 ekin = 30.1649693984999 | erot = 27.5646417986177 | epot = -222.067063198242 | etot = -164.337452001125 +328000 ekin = 30.3408094046572 | erot = 26.5580828070968 | epot = -221.711839024904 | etot = -164.81294681315 +329000 ekin = 29.8995896328213 | erot = 24.6642798907952 | epot = -221.317020601826 | etot = -166.753151078209 +330000 ekin = 29.1001168093683 | erot = 27.3082067727852 | epot = -221.023371065897 | etot = -164.615047483743 +331000 ekin = 29.3349918490581 | erot = 27.5476077161585 | epot = -220.672722242025 | etot = -163.790122676808 +332000 ekin = 29.5801979725688 | erot = 27.2721545786742 | epot = -220.153700211885 | etot = -163.301347660642 +333000 ekin = 28.8256885894683 | erot = 28.4593129139449 | epot = -219.338463478995 | etot = -162.053461975582 +334000 ekin = 29.6068579849397 | erot = 28.2610782505578 | epot = -218.379292922818 | etot = -160.511356687321 +335000 ekin = 29.1933888055502 | erot = 24.4887025724561 | epot = -217.4599543906 | etot = -163.777863012594 +336000 ekin = 30.3071264565402 | erot = 24.6669652156945 | epot = -216.60775546459 | etot = -161.633663792355 +337000 ekin = 30.1138123587914 | erot = 23.8810939282739 | epot = -215.898081222498 | etot = -161.903174935432 +338000 ekin = 30.3467366262656 | erot = 22.5089541109543 | epot = -215.413223769271 | etot = -162.557533032051 +339000 ekin = 29.2241742025094 | erot = 22.9493211875938 | epot = -215.161328851956 | etot = -162.987833461853 +340000 ekin = 30.5171940243424 | erot = 22.1230395830795 | epot = -215.211023569382 | etot = -162.57078996196 +341000 ekin = 30.2990451747942 | erot = 22.0969746780876 | epot = -215.550935218903 | etot = -163.154915366021 +342000 ekin = 30.4576471953255 | erot = 22.8638016940834 | epot = -216.001360002558 | etot = -162.679911113149 +343000 ekin = 30.5621281016439 | erot = 24.4583122950448 | epot = -215.621289056559 | etot = -160.60084865987 +344000 ekin = 32.4519608541283 | erot = 28.5755206655114 | epot = -217.653133425583 | etot = -156.625651905943 +345000 ekin = 31.64186545717 | erot = 32.3842692970166 | epot = -218.708632568144 | etot = -154.682497813957 +346000 ekin = 31.9511111644616 | erot = 30.5483257685665 | epot = -219.014511159579 | etot = -156.515074226551 +347000 ekin = 30.7638178773701 | erot = 27.010357983763 | epot = -218.824845563665 | etot = -161.050669702532 +348000 ekin = 29.6838704731132 | erot = 24.9056867476275 | epot = -218.325871696026 | etot = -163.736314475285 +349000 ekin = 28.9550895574073 | erot = 28.1956349832957 | epot = -217.605556361012 | etot = -160.454831820309 +350000 ekin = 27.8908728899355 | erot = 27.4303776928326 | epot = -216.700972313945 | etot = -161.379721731177 +351000 ekin = 27.2743250159904 | erot = 29.1647807029794 | epot = -215.665223366206 | etot = -159.226117647236 +352000 ekin = 26.9616211386809 | erot = 30.6797251227193 | epot = -214.694539908538 | etot = -157.053193647138 +353000 ekin = 27.348832713772 | erot = 29.6015507795374 | epot = -213.896099461977 | etot = -156.945715968668 +354000 ekin = 26.1507956829831 | erot = 30.7563048879842 | epot = -213.372078199846 | etot = -156.464977628878 +355000 ekin = 25.6190603614018 | erot = 32.5689348009866 | epot = -213.269655859313 | etot = -155.081660696925 +356000 ekin = 25.3669997880113 | erot = 31.0472983763093 | epot = -213.450675449262 | etot = -157.036377284941 +357000 ekin = 25.312758671354 | erot = 31.8479342344932 | epot = -213.695546912804 | etot = -156.534854006956 +358000 ekin = 26.0187679198773 | erot = 31.9758685586405 | epot = -214.009662837489 | etot = -156.015026358971 +359000 ekin = 26.5607225985322 | erot = 29.9396653432688 | epot = -214.192283973959 | etot = -157.691896032158 +360000 ekin = 26.5902994062844 | erot = 25.9943052658055 | epot = -214.124414590833 | etot = -161.539809918743 +361000 ekin = 26.4813018415084 | erot = 24.2616769392684 | epot = -213.85398393885 | etot = -163.111005158073 +362000 ekin = 26.5033314195901 | erot = 26.0990581372781 | epot = -213.545462747037 | etot = -160.943073190169 +363000 ekin = 27.1571133077625 | erot = 25.5067564699878 | epot = -213.334127657296 | etot = -160.670257879545 +364000 ekin = 27.887930595824 | erot = 23.9887993938849 | epot = -212.852508852937 | etot = -160.975778863229 +365000 ekin = 27.967758403039 | erot = 20.854424772872 | epot = -212.290084332197 | etot = -163.467901156286 +366000 ekin = 27.0060927016748 | erot = 20.9170666829011 | epot = -211.843808452849 | etot = -163.920649068273 +367000 ekin = 26.6039768958553 | erot = 23.5699590216425 | epot = -211.557557482102 | etot = -161.383621564604 +368000 ekin = 26.1143377810244 | erot = 24.5362401721805 | epot = -211.384448343648 | etot = -160.733870390443 +369000 ekin = 25.8118104643539 | erot = 22.5391701033533 | epot = -211.406298065096 | etot = -163.055317497389 +370000 ekin = 25.8673504840375 | erot = 22.7731029418705 | epot = -211.64775421813 | etot = -163.007300792222 +371000 ekin = 26.4562588492746 | erot = 23.9905423895665 | epot = -211.815727194594 | etot = -161.368925955753 +372000 ekin = 26.3200791949476 | erot = 22.7189248210943 | epot = -212.040306718402 | etot = -163.00130270236 +373000 ekin = 25.3755530875695 | erot = 25.0380776190232 | epot = -212.072031912698 | etot = -161.658401206106 +374000 ekin = 24.1185712423776 | erot = 25.2038789684849 | epot = -211.935098223519 | etot = -162.612648012656 +375000 ekin = 24.0684595712565 | erot = 23.8499797175989 | epot = -211.793395733322 | etot = -163.874956444466 +376000 ekin = 22.5016871580896 | erot = 25.6118197832101 | epot = -211.409769064352 | etot = -163.296262123053 +377000 ekin = 22.0986939181275 | erot = 24.7100299168742 | epot = -211.045176539028 | etot = -164.236452704026 +378000 ekin = 21.1684841682011 | erot = 25.5492888669468 | epot = -210.660306734319 | etot = -163.942533699171 +379000 ekin = 20.010673971417 | erot = 29.7040277439788 | epot = -210.244603948909 | etot = -160.529902233513 +380000 ekin = 18.6364568547605 | erot = 33.3248766383446 | epot = -210.07312332186 | etot = -158.111789828755 +381000 ekin = 19.1123943604215 | erot = 29.9128186030511 | epot = -210.121981236354 | etot = -161.096768272881 +382000 ekin = 18.488667416097 | erot = 30.6195763742908 | epot = -210.287398668517 | etot = -161.179154878129 +383000 ekin = 17.9867949709769 | erot = 30.4649216268247 | epot = -210.644012249165 | etot = -162.192295651363 +384000 ekin = 18.086653701317 | erot = 30.1682137046886 | epot = -211.454411912153 | etot = -163.199544506147 +385000 ekin = 17.9753010304936 | erot = 30.6444125095994 | epot = -212.324100690826 | etot = -163.704387150733 +386000 ekin = 17.7413668486357 | erot = 30.1012874369922 | epot = -213.259558577419 | etot = -165.416904291791 +387000 ekin = 18.2186784291797 | erot = 28.3029350222839 | epot = -214.13010996286 | etot = -167.608496511396 +388000 ekin = 19.292870919104 | erot = 29.2720917147751 | epot = -214.909679402132 | etot = -166.344716768253 +389000 ekin = 20.4945794932603 | erot = 28.0408016793114 | epot = -215.715111099094 | etot = -167.179729926522 +390000 ekin = 21.4293155611672 | erot = 27.6051655638294 | epot = -216.558290196654 | etot = -167.523809071658 +391000 ekin = 22.3503257992232 | erot = 27.4540127593509 | epot = -217.20378427697 | etot = -167.399445718396 +392000 ekin = 23.5932179843426 | erot = 27.1057144401021 | epot = -217.566275239839 | etot = -166.867342815394 +393000 ekin = 23.7557009876267 | erot = 26.6637680566362 | epot = -217.563756363461 | etot = -167.144287319198 +394000 ekin = 24.4865989987554 | erot = 23.220719991203 | epot = -217.316082883998 | etot = -169.608763894039 +395000 ekin = 24.7595946480364 | erot = 21.8918507069135 | epot = -216.949712698095 | etot = -170.298267343146 +396000 ekin = 24.982464352614 | erot = 22.3354930515494 | epot = -216.416874060901 | etot = -169.098916656738 +397000 ekin = 25.3000376061139 | erot = 18.3060350402966 | epot = -216.050469640324 | etot = -172.444396993914 +398000 ekin = 25.2861319964392 | erot = 20.4058007069709 | epot = -215.762453015488 | etot = -170.070520312078 +399000 ekin = 25.6910756014433 | erot = 17.2458372762693 | epot = -215.449363397805 | etot = -172.512450520093 +400000 ekin = 26.4568923302747 | erot = 20.1388849072962 | epot = -215.187132762528 | etot = -168.591355524957 +401000 ekin = 26.473671301154 | erot = 21.2374664754577 | epot = -215.079189181665 | etot = -167.368051405054 +402000 ekin = 26.9661026532044 | erot = 22.1166726988484 | epot = -215.024717195915 | etot = -165.941941843862 +403000 ekin = 27.3226322136654 | erot = 22.8394489464986 | epot = -214.937632585437 | etot = -164.775551425273 +404000 ekin = 27.8935295461376 | erot = 22.8817369521021 | epot = -214.928408259317 | etot = -164.153141761077 +405000 ekin = 27.9407970657418 | erot = 23.0166667876302 | epot = -215.070859098588 | etot = -164.113395245216 +406000 ekin = 27.8467131583262 | erot = 24.0920158980814 | epot = -215.21564472779 | etot = -163.276915671383 +407000 ekin = 28.1735323456276 | erot = 24.4127070079513 | epot = -215.337654426137 | etot = -162.751415072558 +408000 ekin = 28.0581746931196 | erot = 25.4097057702624 | epot = -215.286666631528 | etot = -161.818786168146 +409000 ekin = 28.4575477087421 | erot = 27.0137932992507 | epot = -215.176589089366 | etot = -159.705248081373 +410000 ekin = 29.085031171955 | erot = 22.9273639101281 | epot = -215.097105269705 | etot = -163.084710187621 +411000 ekin = 28.9671748142217 | erot = 21.8822014832413 | epot = -214.921613402608 | etot = -164.072237105145 +412000 ekin = 29.4064096216751 | erot = 22.5408195016054 | epot = -214.627366977766 | etot = -162.680137854486 +413000 ekin = 29.1673383998257 | erot = 22.321938064771 | epot = -214.45055434655 | etot = -162.961277881953 +414000 ekin = 29.0111563106279 | erot = 18.7948327919326 | epot = -214.508701808542 | etot = -166.702712705981 +415000 ekin = 29.2163525836019 | erot = 18.3535912788607 | epot = -214.674303958464 | etot = -167.104360096002 +416000 ekin = 29.3094098198563 | erot = 17.6709040312385 | epot = -214.87605897502 | etot = -167.895745123926 +417000 ekin = 29.3855401131447 | erot = 16.4805818891855 | epot = -215.210819648773 | etot = -169.344697646443 +418000 ekin = 30.2763385538192 | erot = 20.6340456010144 | epot = -215.816567102338 | etot = -164.906182947505 +419000 ekin = 31.2702871079484 | erot = 21.0558998076069 | epot = -216.353762857211 | etot = -164.027575941656 +420000 ekin = 31.1928990244873 | erot = 23.8599837907919 | epot = -216.890403955335 | etot = -161.837521140056 +421000 ekin = 31.5456444237668 | erot = 23.2548532394917 | epot = -217.344973044312 | etot = -162.544475381054 +422000 ekin = 31.595330248126 | erot = 24.1129799902568 | epot = -217.646733756815 | etot = -161.938423518432 +423000 ekin = 30.3263575817443 | erot = 24.7757808957598 | epot = -217.691567202219 | etot = -162.589428724715 +424000 ekin = 29.6227184353682 | erot = 26.8551354763864 | epot = -217.49353393768 | etot = -161.015680025925 +425000 ekin = 29.5897090928897 | erot = 26.5787069615055 | epot = -217.189735948055 | etot = -161.02131989366 +426000 ekin = 28.3811287852246 | erot = 26.0477945184346 | epot = -216.709754303037 | etot = -162.280830999377 +427000 ekin = 27.7967079006065 | erot = 25.8148017215667 | epot = -215.916318594378 | etot = -162.304808972205 +428000 ekin = 27.0564125148368 | erot = 24.2254396851756 | epot = -214.786030457606 | etot = -163.504178257594 +429000 ekin = 26.4009850387513 | erot = 25.2739282576038 | epot = -213.377238447454 | etot = -161.702325151099 +430000 ekin = 25.8966083026098 | erot = 25.0007234317203 | epot = -211.870124789713 | etot = -160.972793055383 +431000 ekin = 24.7984133581247 | erot = 23.6811925425768 | epot = -210.204391421479 | etot = -161.724785520777 +432000 ekin = 24.5987744680211 | erot = 21.4763884246366 | epot = -208.534970052743 | etot = -162.459807160085 +433000 ekin = 22.9801023558261 | erot = 20.5753920602906 | epot = -207.012668945877 | etot = -163.457174529761 +434000 ekin = 21.7283926559211 | erot = 20.7827792983396 | epot = -205.743779917972 | etot = -163.232607963712 +435000 ekin = 20.6245427682379 | erot = 23.3682934466507 | epot = -204.585339785363 | etot = -160.592503570474 +436000 ekin = 19.7010843166892 | erot = 22.7947216751232 | epot = -203.673192464633 | etot = -161.17738647282 +437000 ekin = 18.8171368139259 | erot = 25.8230091867142 | epot = -202.902988849489 | etot = -158.262842848849 +438000 ekin = 18.5857719223376 | erot = 23.8018783969198 | epot = -202.347858231407 | etot = -159.96020791215 +439000 ekin = 18.4671140963778 | erot = 20.8474712254561 | epot = -202.040176117765 | etot = -162.725590795931 +440000 ekin = 18.7081908968736 | erot = 21.8456146936514 | epot = -202.119006954422 | etot = -161.565201363897 +441000 ekin = 19.1502196807364 | erot = 22.8429897393171 | epot = -202.649140947654 | etot = -160.655931527601 +442000 ekin = 19.6976623491702 | erot = 23.833532038064 | epot = -203.432766723882 | etot = -159.901572336648 +443000 ekin = 20.2692385782964 | erot = 23.174529180215 | epot = -204.244337936897 | etot = -160.800570178386 +444000 ekin = 19.6594548157619 | erot = 25.8570487147508 | epot = -204.964941783042 | etot = -159.448438252529 +445000 ekin = 20.0159531993039 | erot = 25.4583870830884 | epot = -205.887229192997 | etot = -160.412888910605 +446000 ekin = 20.9430057952113 | erot = 27.6789597381082 | epot = -206.884522007063 | etot = -158.262556473743 +447000 ekin = 21.5434157008284 | erot = 26.3367064953282 | epot = -207.875777090658 | etot = -159.995654894502 +448000 ekin = 21.3493130668634 | erot = 28.7124847307391 | epot = -208.826609271652 | etot = -158.76481147405 +449000 ekin = 21.4147217526733 | erot = 30.2712153847118 | epot = -209.889081936843 | etot = -158.203144799458 +450000 ekin = 22.9537180151663 | erot = 30.7913406967762 | epot = -211.045040894093 | etot = -157.29998218215 +451000 ekin = 24.0701784584903 | erot = 33.2662973441661 | epot = -212.037901576699 | etot = -154.701425774043 +452000 ekin = 24.9326594408497 | erot = 33.1807983552873 | epot = -213.020928110261 | etot = -154.907470314124 +453000 ekin = 25.9026870743818 | erot = 29.9694393741095 | epot = -213.918112791264 | etot = -158.045986342772 +454000 ekin = 25.6267674636379 | erot = 30.3094040078412 | epot = -214.751677160517 | etot = -158.815505689038 +455000 ekin = 25.8835420243565 | erot = 31.0348607020646 | epot = -215.515256607227 | etot = -158.596853880806 +456000 ekin = 26.5079598183216 | erot = 31.1273555306477 | epot = -216.246152804127 | etot = -158.610837455158 +457000 ekin = 27.4443036582482 | erot = 29.8343750435819 | epot = -216.811984874468 | etot = -159.533306172638 +458000 ekin = 26.9310118911977 | erot = 27.7201727649044 | epot = -216.756924658081 | etot = -162.105740001979 +459000 ekin = 27.9109641832173 | erot = 25.6787961230286 | epot = -217.297816399931 | etot = -163.708056093685 +460000 ekin = 27.9601360034299 | erot = 25.3252752047677 | epot = -217.967018926065 | etot = -164.681607717868 +461000 ekin = 27.0745859502303 | erot = 25.5847145566425 | epot = -217.810130302685 | etot = -165.150829795813 +462000 ekin = 26.7487951031419 | erot = 24.980711595531 | epot = -217.697766754625 | etot = -165.968260055952 +463000 ekin = 26.0732441338559 | erot = 28.153686894781 | epot = -217.358666684053 | etot = -163.131735655416 +464000 ekin = 26.0396949919171 | erot = 25.8416381117693 | epot = -216.944940451188 | etot = -165.063607347501 +465000 ekin = 25.3226575272321 | erot = 24.0325554854213 | epot = -216.354701601293 | etot = -166.99948858864 +466000 ekin = 24.1231672777327 | erot = 24.4307976004896 | epot = -215.565164328178 | etot = -167.011199449956 +467000 ekin = 23.8540709231575 | erot = 22.124846509072 | epot = -214.920239098285 | etot = -168.941321666055 +468000 ekin = 22.565597367876 | erot = 22.7691054272285 | epot = -214.530469865182 | etot = -169.195767070077 +469000 ekin = 22.2713028791399 | erot = 22.2113409900692 | epot = -214.270807992981 | etot = -169.788164123772 +470000 ekin = 22.4851427578562 | erot = 21.4377178321587 | epot = -214.468076008404 | etot = -170.545215418389 +471000 ekin = 22.1823272554268 | erot = 20.278257170788 | epot = -214.941978893437 | etot = -172.481394467223 +472000 ekin = 21.8731320005381 | erot = 19.0138763043457 | epot = -215.549112362977 | etot = -174.662104058093 +473000 ekin = 20.8777093211568 | erot = 22.4202421701947 | epot = -216.333540945248 | etot = -173.035589453897 +474000 ekin = 21.4845461241046 | erot = 21.5552254985163 | epot = -217.149747427618 | etot = -174.109975804997 +475000 ekin = 21.8424250616637 | erot = 22.343637585153 | epot = -218.003692733599 | etot = -173.817630086783 +476000 ekin = 23.3926359095999 | erot = 23.4769825817391 | epot = -218.918478361235 | etot = -172.048859869896 +477000 ekin = 23.53084242551 | erot = 22.2301883973586 | epot = -219.644035844548 | etot = -173.88300502168 +478000 ekin = 23.6068262804286 | erot = 20.4526014426457 | epot = -220.193888919509 | etot = -176.134461196435 +479000 ekin = 23.4875352763514 | erot = 19.3184155065279 | epot = -220.738674570528 | etot = -177.932723787649 +480000 ekin = 23.0717855202954 | erot = 21.8892004951702 | epot = -221.304242068401 | etot = -176.343256052935 +481000 ekin = 22.3550858352525 | erot = 23.0423486541001 | epot = -221.663877016894 | etot = -176.266442527541 +482000 ekin = 21.9864848364329 | erot = 22.7363916127196 | epot = -221.683762589876 | etot = -176.960886140723 +483000 ekin = 22.6106924731206 | erot = 24.0428223649866 | epot = -221.59708966704 | etot = -174.943574828933 +484000 ekin = 22.5076589696515 | erot = 23.4557074572132 | epot = -221.540386505083 | etot = -175.577020078218 +485000 ekin = 22.6452014843636 | erot = 21.762451203069 | epot = -221.380979387409 | etot = -176.973326699976 +486000 ekin = 22.8884924315959 | erot = 22.3107890975159 | epot = -221.108997132445 | etot = -175.909715603333 +487000 ekin = 22.9971918001234 | erot = 24.3833170218936 | epot = -220.71103827305 | etot = -173.330529451033 +488000 ekin = 22.1533984482818 | erot = 25.7281535841679 | epot = -220.122813937115 | etot = -172.241261904665 +489000 ekin = 22.4515755615887 | erot = 25.0522662107032 | epot = -219.719249535127 | etot = -172.215407762835 +490000 ekin = 22.9547894223432 | erot = 24.517779033553 | epot = -219.418606998125 | etot = -171.946038542229 +491000 ekin = 23.5816418799849 | erot = 22.753839355928 | epot = -218.924118670106 | etot = -172.588637434193 +492000 ekin = 23.8823445747864 | erot = 21.2184779917221 | epot = -218.227735715369 | etot = -173.126913148861 +493000 ekin = 24.3448959898337 | erot = 21.8115598709523 | epot = -217.334509642487 | etot = -171.178053781701 +494000 ekin = 24.4320819054026 | erot = 22.5752180720098 | epot = -216.473641638612 | etot = -169.466341661199 +495000 ekin = 24.3755841384379 | erot = 23.9444067518822 | epot = -215.609878516645 | etot = -167.289887626325 +496000 ekin = 24.8598166549303 | erot = 21.4239924353219 | epot = -214.945231394708 | etot = -168.661422304456 +497000 ekin = 25.2448003736739 | erot = 20.8176798090042 | epot = -214.387561750013 | etot = -168.325081567335 +498000 ekin = 26.5693421635397 | erot = 20.5035803503483 | epot = -214.015978269251 | etot = -166.943055755363 +499000 ekin = 26.7852769961491 | erot = 19.5435940700116 | epot = -213.683959917476 | etot = -167.355088851315 +500000 ekin = 27.535057693355 | erot = 18.705068833847 | epot = -213.607739162636 | etot = -167.367612635434 +501000 ekin = 28.3213060130359 | erot = 17.8116944886089 | epot = -213.67740185523 | etot = -167.544401353585 +502000 ekin = 28.7521713272079 | erot = 18.0095076993248 | epot = -213.852896101639 | etot = -167.091217075106 +503000 ekin = 29.5029581283875 | erot = 18.909099125371 | epot = -214.062334972754 | etot = -165.650277718996 +504000 ekin = 30.3217459607846 | erot = 18.7844890901023 | epot = -214.319342764931 | etot = -165.213107714044 +505000 ekin = 30.1578277397036 | erot = 19.4319341441026 | epot = -214.415908521801 | etot = -164.826146637995 +506000 ekin = 29.209747070706 | erot = 19.026940448028 | epot = -214.633852668846 | etot = -166.397165150112 +507000 ekin = 29.642495894677 | erot = 19.5492883197655 | epot = -214.855190806251 | etot = -165.663406591808 +508000 ekin = 28.5340625040779 | erot = 21.9407235369196 | epot = -215.063369427087 | etot = -164.588583386089 +509000 ekin = 27.8112749390816 | erot = 22.7669227870046 | epot = -215.189489573915 | etot = -164.611291847828 +510000 ekin = 27.8718580299492 | erot = 22.1925267160587 | epot = -215.43076040814 | etot = -165.366375662132 +511000 ekin = 27.5420550600504 | erot = 21.1930166573984 | epot = -215.661435095053 | etot = -166.926363377604 +512000 ekin = 28.0922073127214 | erot = 21.705529509828 | epot = -215.786982318953 | etot = -165.989245496404 +513000 ekin = 28.4464077185633 | erot = 21.5872391817044 | epot = -216.013997388439 | etot = -165.980350488171 +514000 ekin = 28.6738400915053 | erot = 22.761394528105 | epot = -216.375218054325 | etot = -164.939983434714 +515000 ekin = 28.4988335118868 | erot = 21.0723384938813 | epot = -216.772216081264 | etot = -167.201044075496 +516000 ekin = 28.2431215529153 | erot = 22.5108174537502 | epot = -217.625419460918 | etot = -166.871480454252 +517000 ekin = 28.347655310566 | erot = 21.6185847645587 | epot = -218.584116365942 | etot = -168.617876290817 +518000 ekin = 28.7355143896094 | erot = 22.2912135675691 | epot = -219.537764202997 | etot = -168.511036245819 +519000 ekin = 28.0405456500047 | erot = 25.2172553666922 | epot = -220.297953309532 | etot = -167.040152292836 +520000 ekin = 26.9306517754668 | erot = 27.0838156807788 | epot = -220.731765046824 | etot = -166.717297590578 +521000 ekin = 26.1543611134017 | erot = 30.9762120900742 | epot = -221.023845549438 | etot = -163.893272345962 +522000 ekin = 25.2846258443128 | erot = 30.3488474956666 | epot = -221.113718831057 | etot = -165.480245491078 +523000 ekin = 25.3420381973596 | erot = 27.1843281367116 | epot = -221.140536198052 | etot = -168.614169863981 +524000 ekin = 25.7141573378958 | erot = 29.455779249349 | epot = -221.057372075661 | etot = -165.887435488417 +525000 ekin = 25.4838363010697 | erot = 26.3934330170679 | epot = -220.912701137522 | etot = -169.035431819385 +526000 ekin = 26.0079410350116 | erot = 30.2000198054899 | epot = -220.869509193105 | etot = -164.661548352604 +527000 ekin = 26.1588103027025 | erot = 29.7041166536357 | epot = -220.802295317341 | etot = -164.939368361003 +528000 ekin = 26.7938806212106 | erot = 29.1988530061502 | epot = -220.603226285027 | etot = -164.610492657666 +529000 ekin = 26.8945337264061 | erot = 30.8684009418751 | epot = -220.501633795914 | etot = -162.738699127633 +530000 ekin = 26.9078317338313 | erot = 29.6059799090131 | epot = -220.558751011573 | etot = -164.044939368729 +531000 ekin = 27.7935485005803 | erot = 29.2278507025209 | epot = -220.747606613035 | etot = -163.726207409933 +532000 ekin = 27.887349588649 | erot = 27.9662412084584 | epot = -221.046254717572 | etot = -165.192663920465 +533000 ekin = 28.6036302553006 | erot = 30.4080436081815 | epot = -221.390581182077 | etot = -162.378907318595 +534000 ekin = 29.1450459094427 | erot = 29.8984953927896 | epot = -221.618689857672 | etot = -162.57514855544 +535000 ekin = 29.469911033471 | erot = 29.755268847455 | epot = -221.750636117443 | etot = -162.525456236517 +536000 ekin = 29.50494662019 | erot = 30.5743840829575 | epot = -221.629307929619 | etot = -161.549977226472 +537000 ekin = 28.425893453274 | erot = 32.2633658998326 | epot = -221.149883136949 | etot = -160.460623783842 +538000 ekin = 28.0184749761055 | erot = 30.9372043254436 | epot = -220.230421084041 | etot = -161.274741782492 +539000 ekin = 26.9914955024263 | erot = 31.1470532462602 | epot = -218.907897489909 | etot = -160.769348741223 +540000 ekin = 25.8342672805741 | erot = 30.4659839502893 | epot = -217.4023318616 | etot = -161.102080630737 +541000 ekin = 25.026783494083 | erot = 28.6292948272569 | epot = -215.859642568803 | etot = -162.203564247463 +542000 ekin = 24.2196496447266 | erot = 27.1673316851706 | epot = -214.460130991487 | etot = -163.073149661589 +543000 ekin = 23.6870158078332 | erot = 27.3438759386704 | epot = -213.038313075576 | etot = -162.007421329072 +544000 ekin = 23.0676757322196 | erot = 26.7417435047259 | epot = -211.706572811687 | etot = -161.897153574741 +545000 ekin = 21.8293570586022 | erot = 25.2088678150874 | epot = -210.577232175622 | etot = -163.539007301932 +546000 ekin = 21.5224546734963 | erot = 25.7347520792893 | epot = -209.72960555737 | etot = -162.472398804585 +547000 ekin = 20.9968182936697 | erot = 25.5632514150022 | epot = -209.191378920644 | etot = -162.631309211972 +548000 ekin = 19.8988817654073 | erot = 23.2679071410407 | epot = -208.743073804017 | etot = -165.576284897569 +549000 ekin = 19.9727838598321 | erot = 22.3903038756502 | epot = -208.700752574222 | etot = -166.33766483874 +550000 ekin = 19.5901365826176 | erot = 23.3554322669728 | epot = -209.057328163197 | etot = -166.111759313607 +551000 ekin = 19.3625273691881 | erot = 22.3770654995204 | epot = -209.363208919373 | etot = -167.623616050665 +552000 ekin = 19.5151849616975 | erot = 21.2706999045886 | epot = -209.797169625893 | etot = -169.011284759607 +553000 ekin = 19.2265779452039 | erot = 20.4826132865114 | epot = -209.999313263519 | etot = -170.290122031804 +554000 ekin = 19.5496295764989 | erot = 20.8693447741625 | epot = -209.779481348856 | etot = -169.360506998194 +555000 ekin = 19.1735854190619 | erot = 19.9647334065035 | epot = -209.314112705489 | etot = -170.175793879924 +556000 ekin = 18.5478675513136 | erot = 24.137842092091 | epot = -208.401647045382 | etot = -165.715937401977 +557000 ekin = 17.4742761697172 | erot = 24.0319972301999 | epot = -207.527543381088 | etot = -166.021269981171 +558000 ekin = 17.0450293728529 | erot = 25.0431971863445 | epot = -206.756554568577 | etot = -164.66832800938 +559000 ekin = 16.5375595856902 | erot = 23.7766127103862 | epot = -205.999592721795 | etot = -165.685420425718 +560000 ekin = 16.3675553275375 | erot = 22.7274451429466 | epot = -205.532696411942 | etot = -166.437695941458 +561000 ekin = 16.4002686388511 | erot = 23.454222688713 | epot = -205.33653129407 | etot = -165.482039966506 +562000 ekin = 16.8601910320653 | erot = 24.6920222465119 | epot = -205.561599056927 | etot = -164.00938577835 +563000 ekin = 17.4904033581056 | erot = 27.3327302539918 | epot = -206.371449865494 | etot = -161.548316253397 +564000 ekin = 18.2959040777444 | erot = 25.8631538436394 | epot = -207.295829537485 | etot = -163.136771616101 +565000 ekin = 19.1876481491769 | erot = 26.3288155361578 | epot = -208.252583626631 | etot = -162.736119941296 +566000 ekin = 19.3470565924911 | erot = 25.8088677343261 | epot = -209.135375001814 | etot = -163.979450674997 +567000 ekin = 19.3284332398276 | erot = 26.1324360478945 | epot = -210.001092533551 | etot = -164.540223245829 +568000 ekin = 20.2145930912203 | erot = 27.7960775164549 | epot = -210.739375059829 | etot = -162.728704452154 +569000 ekin = 20.7786788494836 | erot = 29.1835546820981 | epot = -211.690043333607 | etot = -161.727809802026 +570000 ekin = 20.4712421095841 | erot = 30.0658782238937 | epot = -212.489990080473 | etot = -161.952869746995 +571000 ekin = 20.1740626295591 | erot = 34.2763104149801 | epot = -212.99657775615 | etot = -158.54620471161 +572000 ekin = 20.2865908439986 | erot = 32.9711037269835 | epot = -213.258049696028 | etot = -160.000355125046 +573000 ekin = 20.2785763047898 | erot = 32.164420996442 | epot = -213.224973233119 | etot = -160.781975931887 +574000 ekin = 20.73420675937 | erot = 33.4121841231608 | epot = -212.911121076823 | etot = -158.764730194292 +575000 ekin = 20.2170533951852 | erot = 31.3247437485476 | epot = -212.546252872734 | etot = -161.004455729001 +576000 ekin = 19.4298111281265 | erot = 32.3261160719177 | epot = -212.142648109265 | etot = -160.386720909221 +577000 ekin = 19.2647608601736 | erot = 34.7383488770083 | epot = -211.774480661784 | etot = -157.771370924603 +578000 ekin = 18.8591531744448 | erot = 34.9578310327361 | epot = -211.41608019627 | etot = -157.599095989089 +579000 ekin = 19.1764535805344 | erot = 34.5315583779688 | epot = -210.953075025527 | etot = -157.245063067024 +580000 ekin = 19.2853428286521 | erot = 34.6365289435264 | epot = -210.25522157758 | etot = -156.333349805402 +581000 ekin = 18.7906308240455 | erot = 33.6526265209018 | epot = -209.637569234705 | etot = -157.194311889758 +582000 ekin = 19.084905315022 | erot = 30.2130120641441 | epot = -209.11867694325 | etot = -159.820759564084 +583000 ekin = 19.7173995337446 | erot = 30.366640119437 | epot = -208.664312052077 | etot = -158.580272398895 +584000 ekin = 20.3909791819401 | erot = 28.9778999219973 | epot = -208.252182490968 | etot = -158.883303387031 +585000 ekin = 20.9470408507438 | erot = 28.5667963345671 | epot = -208.028127454439 | etot = -158.514290269128 +586000 ekin = 21.8171004518006 | erot = 27.8466229838588 | epot = -208.095369306471 | etot = -158.431645870812 +587000 ekin = 23.1615832403556 | erot = 24.9646595929125 | epot = -208.369983933223 | etot = -160.243741099955 +588000 ekin = 23.8959195121688 | erot = 25.24887078156 | epot = -209.101399059693 | etot = -159.956608765964 +589000 ekin = 24.7834285754863 | erot = 26.0497724346551 | epot = -209.871831515904 | etot = -159.038630505763 +590000 ekin = 25.3936432927543 | erot = 23.6572511459096 | epot = -210.480131773127 | etot = -161.429237334463 +591000 ekin = 25.9278610257486 | erot = 23.0115174388733 | epot = -210.978711850373 | etot = -162.039333385751 +592000 ekin = 27.1309273397085 | erot = 23.1610725306481 | epot = -211.238339753623 | etot = -160.946339883266 +593000 ekin = 26.4574056599296 | erot = 23.5297100340712 | epot = -211.398991430669 | etot = -161.411875736668 +594000 ekin = 26.2135133417378 | erot = 24.3682480979618 | epot = -211.629783890836 | etot = -161.048022451137 +595000 ekin = 26.7143131575838 | erot = 25.9581831810466 | epot = -211.492775841309 | etot = -158.820279502679 +596000 ekin = 25.9981237047512 | erot = 24.5874940201996 | epot = -210.994983795865 | etot = -160.409366070915 +597000 ekin = 25.3691803838513 | erot = 25.6177769896042 | epot = -210.235015094311 | etot = -159.248057720855 +598000 ekin = 23.6665857713897 | erot = 26.7002735359816 | epot = -209.31162840973 | etot = -158.944769102359 +599000 ekin = 22.4410822725131 | erot = 24.4123509303077 | epot = -208.296342188806 | etot = -161.442908985985 +600000 ekin = 22.1604509520165 | erot = 23.7403591164762 | epot = -207.435376754137 | etot = -161.534566685645 +601000 ekin = 22.1910498539915 | erot = 25.7876707770135 | epot = -206.80770864539 | etot = -158.828988014385 +602000 ekin = 21.3191775900909 | erot = 24.1816411383452 | epot = -206.419514787599 | etot = -160.918696059162 +603000 ekin = 21.1724174977999 | erot = 23.1636571932934 | epot = -206.285960522692 | etot = -161.949885831599 +604000 ekin = 20.9177152169245 | erot = 23.0600658965548 | epot = -206.401463523596 | etot = -162.423682410117 +605000 ekin = 20.5881838168339 | erot = 23.4945688308947 | epot = -206.783521776426 | etot = -162.700769128698 +606000 ekin = 20.5566050385019 | erot = 24.4436457663487 | epot = -207.302724003666 | etot = -162.302473198816 +607000 ekin = 20.5889650529151 | erot = 24.2601145277504 | epot = -207.849151297373 | etot = -163.000071716707 +608000 ekin = 20.798561595616 | erot = 24.0529914889943 | epot = -208.221016465144 | etot = -163.369463380534 +609000 ekin = 21.3334604629993 | erot = 21.2987977820021 | epot = -208.39362904366 | etot = -165.761370798658 +610000 ekin = 21.0077312853339 | erot = 24.5390976123487 | epot = -208.423455376914 | etot = -162.876626479231 +611000 ekin = 21.2062750244278 | erot = 25.6924763445408 | epot = -208.465273559828 | etot = -161.566522190859 +612000 ekin = 21.1092285061772 | erot = 23.1681846181344 | epot = -208.369973333871 | etot = -164.09256020956 +613000 ekin = 21.3505829699377 | erot = 23.3795515105117 | epot = -208.252217187376 | etot = -163.522082706926 +614000 ekin = 21.9887200992592 | erot = 22.9814942014575 | epot = -208.08425451512 | etot = -163.114040214403 +615000 ekin = 21.9879302481981 | erot = 23.9474635145876 | epot = -208.112157339249 | etot = -162.176763576463 +616000 ekin = 21.6535652813721 | erot = 25.7665709398204 | epot = -208.073996342823 | etot = -160.653860121631 +617000 ekin = 21.5327802980097 | erot = 25.9126271147335 | epot = -208.081562756535 | etot = -160.636155343791 +618000 ekin = 21.6331060335065 | erot = 25.3216229154819 | epot = -208.118612594362 | etot = -161.163883645373 +619000 ekin = 21.5377257980259 | erot = 24.0810842352126 | epot = -208.182453990811 | etot = -162.563643957572 +620000 ekin = 22.2944761843434 | erot = 26.8961911381653 | epot = -208.572090943205 | etot = -159.381423620697 +621000 ekin = 23.2275714627294 | erot = 28.5194568041071 | epot = -209.005121904323 | etot = -157.258093637486 +622000 ekin = 23.8057112362969 | erot = 28.1725382958721 | epot = -209.310919824284 | etot = -157.332670292115 +623000 ekin = 23.836200160347 | erot = 27.2782572535261 | epot = -209.480204064921 | etot = -158.365746651048 +624000 ekin = 23.5225747889065 | erot = 27.5958156421042 | epot = -209.446824879225 | etot = -158.328434448214 +625000 ekin = 23.3180565211004 | erot = 27.7299743553773 | epot = -209.243975503887 | etot = -158.195944627409 +626000 ekin = 23.6186803255339 | erot = 26.3585577647064 | epot = -208.833123041292 | etot = -158.855884951052 +627000 ekin = 23.7020468224909 | erot = 24.8473737782309 | epot = -208.363264541316 | etot = -159.813843940594 +628000 ekin = 23.234214910991 | erot = 23.6981867115843 | epot = -207.745309999887 | etot = -160.812908377311 +629000 ekin = 22.4918100586061 | erot = 24.881640940065 | epot = -207.051343604772 | etot = -159.677892606101 +630000 ekin = 22.1453629035581 | erot = 20.2998733728557 | epot = -206.39001968886 | etot = -163.944783412446 +631000 ekin = 22.7036826399466 | erot = 18.9834012990071 | epot = -205.753133262548 | etot = -164.066049323594 +632000 ekin = 23.0551963097502 | erot = 19.1201804696073 | epot = -205.05968682992 | etot = -162.884310050562 +633000 ekin = 22.747707004055 | erot = 20.2298517397387 | epot = -204.679628820142 | etot = -161.702070076348 +634000 ekin = 22.1372732618932 | erot = 20.0792269586333 | epot = -204.542150052713 | etot = -162.325649832186 +635000 ekin = 21.9900639375166 | erot = 23.0915091625923 | epot = -204.519806168891 | etot = -159.438233068782 +636000 ekin = 22.4343890150495 | erot = 22.7785270631131 | epot = -204.773050210983 | etot = -159.560134132821 +637000 ekin = 22.4930206180041 | erot = 21.8914552071171 | epot = -205.185291613209 | etot = -160.800815788088 +638000 ekin = 22.6067746447143 | erot = 22.2834374488441 | epot = -205.831736530974 | etot = -160.941524437416 +639000 ekin = 22.9634779459864 | erot = 21.0233006007606 | epot = -206.678000527936 | etot = -162.691221981189 +640000 ekin = 23.0006770449898 | erot = 20.1435647319737 | epot = -207.67418045306 | etot = -164.529938676097 +641000 ekin = 22.6796709156744 | erot = 20.1265770944198 | epot = -208.864068916451 | etot = -166.057820906357 +642000 ekin = 23.0426441097264 | erot = 20.3821125283994 | epot = -210.157224630151 | etot = -166.732467992025 +643000 ekin = 23.6886630072442 | erot = 20.9311429904711 | epot = -211.335279277866 | etot = -166.715473280151 +644000 ekin = 23.3501873913686 | erot = 20.2116989369836 | epot = -212.405134347394 | etot = -168.843248019042 +645000 ekin = 24.214183792306 | erot = 19.1997084892897 | epot = -213.275734343161 | etot = -169.861842061566 +646000 ekin = 24.0032353748067 | erot = 18.7366869191874 | epot = -214.020930167623 | etot = -171.281007873629 +647000 ekin = 24.8268141920476 | erot = 20.0966967362663 | epot = -214.740433438135 | etot = -169.816922509822 +648000 ekin = 24.8649186744143 | erot = 20.9050241858578 | epot = -215.442059068409 | etot = -169.672116208136 +649000 ekin = 24.8646057578191 | erot = 21.521791933497 | epot = -216.156866604821 | etot = -169.770468913505 +650000 ekin = 24.0713138258436 | erot = 22.6881112054577 | epot = -216.962642193737 | etot = -170.203217162436 +651000 ekin = 24.0648474956462 | erot = 21.9056553318526 | epot = -217.68682151817 | etot = -171.716318690672 +652000 ekin = 23.7298725103662 | erot = 21.0498830137315 | epot = -218.178357024535 | etot = -173.398601500437 +653000 ekin = 24.2612309905982 | erot = 20.9396425318005 | epot = -218.402996619013 | etot = -173.202123096615 +654000 ekin = 24.5742837739783 | erot = 21.5842057775824 | epot = -218.453825537757 | etot = -172.295335986196 +655000 ekin = 24.8172949648637 | erot = 21.5633790150742 | epot = -218.138128805473 | etot = -171.757454825535 +656000 ekin = 26.1016118595101 | erot = 20.2089399346234 | epot = -217.608120203544 | etot = -171.29756840941 +657000 ekin = 25.5468936086447 | erot = 20.5700758336473 | epot = -216.896383096438 | etot = -170.779413654146 +658000 ekin = 24.8009166899182 | erot = 20.3492391925765 | epot = -215.907642384675 | etot = -170.75748650218 +659000 ekin = 24.2700519127878 | erot = 19.3880786744432 | epot = -214.779591604614 | etot = -171.121461017383 +660000 ekin = 23.7386557662651 | erot = 17.3667145566108 | epot = -213.671617228208 | etot = -172.566246905332 +661000 ekin = 23.101615905894 | erot = 18.0746065237967 | epot = -212.813170220349 | etot = -171.636947790658 +662000 ekin = 23.5132942257758 | erot = 19.3913290878883 | epot = -212.178312398575 | etot = -169.27368908491 +663000 ekin = 22.8490848881554 | erot = 22.3558454667425 | epot = -211.708233502208 | etot = -166.50330314731 +664000 ekin = 22.5371891975751 | erot = 23.8324410238751 | epot = -211.630305812256 | etot = -165.260675590806 +665000 ekin = 22.4828402581824 | erot = 22.1418709319913 | epot = -211.932335178627 | etot = -167.307623988453 +666000 ekin = 21.658575574868 | erot = 23.2685049016563 | epot = -212.34419719029 | etot = -167.417116713765 +667000 ekin = 21.746716005369 | erot = 26.6231378444392 | epot = -212.869195610415 | etot = -164.499341760607 +668000 ekin = 21.8400234731699 | erot = 27.0215900877162 | epot = -213.230575394842 | etot = -164.368961833956 +669000 ekin = 21.5717180264524 | erot = 25.4843097358269 | epot = -213.402729296273 | etot = -166.346701533994 +670000 ekin = 21.2159612264746 | erot = 27.0486352599825 | epot = -213.623541173123 | etot = -165.358944686665 +671000 ekin = 21.0316750378212 | erot = 28.2790369826503 | epot = -213.670944628475 | etot = -164.360232608003 +672000 ekin = 21.0540110477226 | erot = 27.9477049264318 | epot = -213.821833683391 | etot = -164.820117709236 +673000 ekin = 20.622467197854 | erot = 31.8631428606973 | epot = -214.143301465583 | etot = -161.657691407032 +674000 ekin = 19.7399937911566 | erot = 31.3007461152899 | epot = -214.328096065417 | etot = -163.287356158971 +675000 ekin = 19.6812168375245 | erot = 28.9841135234018 | epot = -214.58757301913 | etot = -165.922242658204 +676000 ekin = 20.2683648931208 | erot = 29.0544957444103 | epot = -214.986567261058 | etot = -165.663706623527 +677000 ekin = 20.4847241494001 | erot = 27.1326629448698 | epot = -215.500686522809 | etot = -167.88329942854 +678000 ekin = 21.302019725926 | erot = 26.9440120099185 | epot = -215.97832097774 | etot = -167.732289241896 +679000 ekin = 20.7252183388119 | erot = 27.5800790128446 | epot = -216.242490346929 | etot = -167.937192995272 +680000 ekin = 21.1467020674332 | erot = 27.5476121215625 | epot = -216.37538065002 | etot = -167.681066461025 +681000 ekin = 20.7720273332215 | erot = 27.1624962363794 | epot = -216.426580638711 | etot = -168.49205706911 +682000 ekin = 20.4708699436742 | erot = 26.3358564577069 | epot = -216.448305176171 | etot = -169.64157877479 +683000 ekin = 19.8000088900235 | erot = 27.4272282812591 | epot = -216.207270658414 | etot = -168.980033487131 +684000 ekin = 20.1500542970064 | erot = 26.0761853873505 | epot = -215.864502199571 | etot = -169.638262515214 +685000 ekin = 19.8486865740984 | erot = 26.0238267262043 | epot = -215.500516760578 | etot = -169.628003460275 +686000 ekin = 19.7513338939334 | erot = 25.3757647595747 | epot = -215.210189827277 | etot = -170.083091173769 +687000 ekin = 20.7214918102431 | erot = 24.1072372944022 | epot = -214.967239797801 | etot = -170.138510693156 +688000 ekin = 21.0626981869003 | erot = 23.2762891547382 | epot = -214.979397567732 | etot = -170.640410226093 +689000 ekin = 21.5266424344628 | erot = 20.7174231605385 | epot = -215.094101507179 | etot = -172.850035912178 +690000 ekin = 22.5491523723621 | erot = 20.847571984209 | epot = -214.986970380787 | etot = -171.590246024216 +691000 ekin = 23.8583355308872 | erot = 22.0099769027697 | epot = -214.848454555845 | etot = -168.980142122188 +692000 ekin = 24.96520872453 | erot = 21.4857106199454 | epot = -214.494800129558 | etot = -168.043880785083 +693000 ekin = 26.0051918382276 | erot = 21.3733007404598 | epot = -214.001727781338 | etot = -166.623235202651 +694000 ekin = 26.4392720652869 | erot = 21.3317762759646 | epot = -213.263998412814 | etot = -165.492950071562 +695000 ekin = 27.3615193041949 | erot = 20.6921753134717 | epot = -212.356901954365 | etot = -164.303207336699 +696000 ekin = 27.3093057978157 | erot = 20.0965375265573 | epot = -211.297735908804 | etot = -163.891892584431 +697000 ekin = 26.7453316152447 | erot = 18.7856987042669 | epot = -210.110607673786 | etot = -164.579577354274 +698000 ekin = 25.5722707624857 | erot = 19.6853079921957 | epot = -209.125608153436 | etot = -163.868029398755 +699000 ekin = 24.9916657277841 | erot = 18.4661630806181 | epot = -208.42973768859 | etot = -164.971908880188 +700000 ekin = 24.521058485274 | erot = 16.84944737211 | epot = -207.9193858017 | etot = -166.548879944316 +701000 ekin = 23.7778912460905 | erot = 19.3168143286452 | epot = -207.673622403358 | etot = -164.578916828622 +702000 ekin = 23.4418540405128 | erot = 17.9399262410738 | epot = -207.631679946816 | etot = -166.24989966523 +703000 ekin = 22.5362735605758 | erot = 16.8799469700555 | epot = -207.655410737567 | etot = -168.239190206935 +704000 ekin = 21.6771800595091 | erot = 17.1833672937461 | epot = -207.854126531408 | etot = -168.993579178153 +705000 ekin = 21.4420921851221 | erot = 20.8433776157946 | epot = -208.2214030325 | etot = -165.935933231584 +706000 ekin = 21.2415323522356 | erot = 21.0841388634033 | epot = -208.785212184223 | etot = -166.459540968584 +707000 ekin = 21.1211180279557 | erot = 22.7053094579755 | epot = -209.418467814605 | etot = -165.592040328673 +708000 ekin = 21.4313901815259 | erot = 21.142901789246 | epot = -210.045555019851 | etot = -167.471263049079 +709000 ekin = 21.1002753292038 | erot = 22.8489798007674 | epot = -210.826178475879 | etot = -166.876923345908 +710000 ekin = 21.8422173465255 | erot = 20.0932738292303 | epot = -211.532469955408 | etot = -169.596978779652 +711000 ekin = 22.1026708164741 | erot = 22.4726045475365 | epot = -212.126194080497 | etot = -167.550918716487 +712000 ekin = 22.4258695027194 | erot = 21.442958222841 | epot = -212.558458286709 | etot = -168.689630561149 +713000 ekin = 22.5222749624208 | erot = 20.3898387031543 | epot = -212.978786634482 | etot = -170.066672968907 +714000 ekin = 22.1262254185207 | erot = 21.2706738146545 | epot = -213.406504414377 | etot = -170.009605181201 +715000 ekin = 21.6589564668707 | erot = 22.8713228305269 | epot = -214.103705031576 | etot = -169.573425734178 +716000 ekin = 22.8499377351371 | erot = 22.5811259198023 | epot = -214.886932195704 | etot = -169.455868540765 +717000 ekin = 23.1453273466383 | erot = 22.0823648529859 | epot = -215.752901424345 | etot = -170.52520922472 +718000 ekin = 23.4911204712306 | erot = 21.8266696386258 | epot = -216.797611238792 | etot = -171.479821128935 +719000 ekin = 23.5427559868846 | erot = 20.6352185380146 | epot = -217.868984095443 | etot = -173.691009570544 +720000 ekin = 24.6730711390776 | erot = 21.7437690143765 | epot = -218.925770671597 | etot = -172.508930518143 +721000 ekin = 25.2403931355773 | erot = 19.4577236844891 | epot = -219.945055136347 | etot = -175.246938316281 +722000 ekin = 25.7389977817124 | erot = 21.6950149985872 | epot = -220.731451014357 | etot = -173.297438234057 +723000 ekin = 24.59999507444 | erot = 24.4179337524363 | epot = -221.359631454453 | etot = -172.341702627577 +724000 ekin = 23.8141214256889 | erot = 25.3193356469838 | epot = -221.823580154673 | etot = -172.690123082 +725000 ekin = 23.3651337491413 | erot = 28.7091491551534 | epot = -222.090867886168 | etot = -170.016584981873 +726000 ekin = 23.1307089149661 | erot = 29.7953383527835 | epot = -222.003607909333 | etot = -169.077560641584 +727000 ekin = 22.6496655720656 | erot = 29.2473418500935 | epot = -221.635062275438 | etot = -169.738054853278 +728000 ekin = 21.811364434554 | erot = 31.7331322577198 | epot = -221.154414993919 | etot = -167.609918301645 +729000 ekin = 20.4746743669592 | erot = 32.546576149833 | epot = -220.690887684563 | etot = -167.669637167771 +730000 ekin = 19.8147243806315 | erot = 34.9007244000495 | epot = -220.114078177837 | etot = -165.398629397156 +731000 ekin = 18.6145766929913 | erot = 34.0320241969118 | epot = -219.536330230485 | etot = -166.889729340582 +732000 ekin = 17.8112285881693 | erot = 34.0479803252401 | epot = -218.968869737311 | etot = -167.109660823901 +733000 ekin = 17.6476056471454 | erot = 34.2057929926945 | epot = -218.3294527504 | etot = -166.47605411056 +734000 ekin = 17.7690619853332 | erot = 32.1417337283976 | epot = -217.520065128183 | etot = -167.609269414452 +735000 ekin = 17.0579199291445 | erot = 30.2470102548337 | epot = -216.550373483739 | etot = -169.245443299761 +736000 ekin = 17.5498866135578 | erot = 29.3166528563917 | epot = -215.643405297165 | etot = -168.776865827216 +737000 ekin = 17.6187796043555 | erot = 26.3475349686048 | epot = -214.809218139055 | etot = -170.842903566094 +738000 ekin = 18.2269608592319 | erot = 25.7040359881548 | epot = -214.115591404826 | etot = -170.18459455744 +739000 ekin = 18.7173977512819 | erot = 24.4619685419347 | epot = -213.441484725329 | etot = -170.262118432112 +740000 ekin = 19.0110962436152 | erot = 22.142772803043 | epot = -212.815607635912 | etot = -171.661738589254 +741000 ekin = 18.9267028320974 | erot = 21.3358168112262 | epot = -212.366636079153 | etot = -172.104116435829 +742000 ekin = 19.3549116475726 | erot = 19.5096408469649 | epot = -212.216543882057 | etot = -173.35199138752 +743000 ekin = 20.119013306821 | erot = 18.4104477349336 | epot = -212.288606698492 | etot = -173.759145656738 +744000 ekin = 20.3566526518901 | erot = 19.4246888199086 | epot = -212.75389749051 | etot = -172.972556018711 +745000 ekin = 21.1509415657888 | erot = 20.1659043839807 | epot = -213.418747745429 | etot = -172.10190179566 +746000 ekin = 21.3037423527627 | erot = 20.2172486917649 | epot = -214.157876553476 | etot = -172.636885508949 +747000 ekin = 22.3146611040097 | erot = 21.9871375259789 | epot = -214.88232405197 | etot = -170.580525421981 +748000 ekin = 22.2283253425591 | erot = 22.5065193409822 | epot = -215.506784482801 | etot = -170.77193979926 +749000 ekin = 21.7915806164301 | erot = 22.1396569978617 | epot = -215.707286574207 | etot = -171.776048959915 +750000 ekin = 22.4607758902159 | erot = 23.0482930283985 | epot = -215.651390580345 | etot = -170.142321661731 +751000 ekin = 21.6437369626355 | erot = 20.9291810842114 | epot = -215.338251046595 | etot = -172.765332999748 +752000 ekin = 21.0774801700924 | erot = 19.7791759941412 | epot = -214.933012142375 | etot = -174.076355978141 +753000 ekin = 20.2142777715798 | erot = 19.9156489858756 | epot = -214.515836213762 | etot = -174.385909456307 +754000 ekin = 20.550710880581 | erot = 21.7521689158874 | epot = -214.220858046315 | etot = -171.917978249847 +755000 ekin = 20.4661806652476 | erot = 22.5423956641592 | epot = -214.061716510521 | etot = -171.053140181114 +756000 ekin = 20.9954844614009 | erot = 22.4473939364008 | epot = -213.92503672056 | etot = -170.482158322758 +757000 ekin = 20.6283594838306 | erot = 21.4270437425632 | epot = -213.790125131555 | etot = -171.734721905161 +758000 ekin = 20.5508018897077 | erot = 20.9536901677692 | epot = -213.663158456533 | etot = -172.158666399056 +759000 ekin = 19.6263241751684 | erot = 23.4476640487024 | epot = -213.66383402851 | etot = -170.589845804639 +760000 ekin = 19.9340259748652 | erot = 22.6482020561595 | epot = -213.71724602475 | etot = -171.135017993725 +761000 ekin = 19.6910494084164 | erot = 22.0029116902266 | epot = -213.754878089614 | etot = -172.060916990971 +762000 ekin = 19.7910800016039 | erot = 22.5984804286307 | epot = -213.965250022108 | etot = -171.575689591873 +763000 ekin = 20.5238796096632 | erot = 22.2928877563363 | epot = -214.47551076934 | etot = -171.658743403341 +764000 ekin = 20.6650033448462 | erot = 24.6171910330824 | epot = -214.890202898626 | etot = -169.608008520698 +765000 ekin = 20.4618665382424 | erot = 25.8587140484164 | epot = -215.138274656898 | etot = -168.817694070239 +766000 ekin = 19.6548882123823 | erot = 25.0439293422707 | epot = -215.348875696047 | etot = -170.650058141394 +767000 ekin = 19.3270400363748 | erot = 25.2554744973183 | epot = -215.248876217743 | etot = -170.66636168405 +768000 ekin = 18.5163875301612 | erot = 26.9740801270243 | epot = -214.975549734016 | etot = -169.485082076831 +769000 ekin = 19.2689096458285 | erot = 26.7549801973199 | epot = -214.627183257247 | etot = -168.603293414099 +770000 ekin = 20.3065357099473 | erot = 24.5864981815754 | epot = -214.449155022355 | etot = -169.556121130832 +771000 ekin = 19.8160989352992 | erot = 24.3795653656177 | epot = -214.568609385595 | etot = -170.372945084678 +772000 ekin = 20.0808636272602 | erot = 25.3489458930141 | epot = -214.810149634203 | etot = -169.380340113928 +773000 ekin = 20.4572934790689 | erot = 23.9373155006916 | epot = -215.368798012186 | etot = -170.974189032425 +774000 ekin = 21.4581254177255 | erot = 24.8038079049394 | epot = -216.135566629648 | etot = -169.873633306983 +775000 ekin = 21.56609423293 | erot = 24.7269407163978 | epot = -217.095913678146 | etot = -170.802878728818 +776000 ekin = 21.7139623963331 | erot = 24.678564784346 | epot = -217.949762418936 | etot = -171.557235238257 +777000 ekin = 22.1382470902253 | erot = 26.3515368343078 | epot = -218.812121008321 | etot = -170.322337083788 +778000 ekin = 22.6753074399956 | erot = 26.7132834273965 | epot = -219.665211222619 | etot = -170.276620355226 +779000 ekin = 23.2722008637946 | erot = 25.1496800354838 | epot = -220.353105007404 | etot = -171.931224108126 +780000 ekin = 23.0129926689262 | erot = 23.0916850844916 | epot = -220.994134927724 | etot = -174.889457174306 +781000 ekin = 23.786429669784 | erot = 25.1844301582418 | epot = -221.387914121756 | etot = -172.41705429373 +782000 ekin = 23.5606686383571 | erot = 26.3634060367889 | epot = -221.434267464486 | etot = -171.51019278934 +783000 ekin = 24.0155758037646 | erot = 26.6670282787156 | epot = -221.227091913094 | etot = -170.544487830613 +784000 ekin = 24.0357990642713 | erot = 25.6617687084465 | epot = -220.907876114701 | etot = -171.210308341983 +785000 ekin = 24.5524506997925 | erot = 24.7676360875449 | epot = -220.413360888571 | etot = -171.093274101234 +786000 ekin = 24.4055025806397 | erot = 24.6030636477925 | epot = -219.720284916293 | etot = -170.711718687861 +787000 ekin = 25.0410360300686 | erot = 22.998359933619 | epot = -218.996593162027 | etot = -170.95719719834 +788000 ekin = 24.767877979881 | erot = 21.7923381425487 | epot = -218.352848534383 | etot = -171.792632411953 +789000 ekin = 24.8408040750631 | erot = 24.1208833257935 | epot = -217.830352648894 | etot = -168.868665248037 +790000 ekin = 24.4896562826161 | erot = 23.8855568181502 | epot = -217.476066337486 | etot = -169.10085323672 +791000 ekin = 24.295800420788 | erot = 22.2236025604802 | epot = -217.181373280855 | etot = -170.661970299587 +792000 ekin = 23.8380813001559 | erot = 20.6465905204417 | epot = -216.979132071427 | etot = -172.494460250829 +793000 ekin = 23.4376405312798 | erot = 22.3758695226247 | epot = -217.013967781529 | etot = -171.200457727625 +794000 ekin = 23.6651564360299 | erot = 24.5594365423356 | epot = -217.322425543396 | etot = -169.097832565031 +795000 ekin = 24.2246572084756 | erot = 24.523759714456 | epot = -217.532287869643 | etot = -168.783870946711 +796000 ekin = 24.0060240578042 | erot = 25.0471365078935 | epot = -217.591289135025 | etot = -168.538128569328 +797000 ekin = 24.6806226103091 | erot = 24.5153114750642 | epot = -217.396581247709 | etot = -168.200647162335 +798000 ekin = 23.743570188968 | erot = 26.0446750366824 | epot = -217.042257715778 | etot = -167.254012490128 +799000 ekin = 23.6918256055875 | erot = 25.3998427121517 | epot = -216.430832155802 | etot = -167.339163838063 +800000 ekin = 23.9795390809841 | erot = 26.2050804883332 | epot = -215.909334288757 | etot = -165.724714719439 +801000 ekin = 22.9818713498596 | erot = 26.0822510026421 | epot = -215.192675863883 | etot = -166.128553511382 +802000 ekin = 22.6987202252713 | erot = 24.4605697174941 | epot = -214.288341115587 | etot = -167.129051172822 +803000 ekin = 22.5973595447689 | erot = 25.0746177868642 | epot = -213.399668666611 | etot = -165.727691334978 +804000 ekin = 22.5679051171115 | erot = 23.8929873743116 | epot = -212.445166364649 | etot = -165.984273873226 +805000 ekin = 23.9825063136489 | erot = 23.4605910900564 | epot = -211.763911653385 | etot = -164.32081424968 +806000 ekin = 23.7122851358872 | erot = 24.3242427199374 | epot = -211.391629930493 | etot = -163.355102074668 +807000 ekin = 24.334807708307 | erot = 25.0191489745547 | epot = -211.002022647805 | etot = -161.648065964944 +808000 ekin = 23.5785338219753 | erot = 25.682978373141 | epot = -210.682430009381 | etot = -161.420917814264 +809000 ekin = 23.2672257998437 | erot = 23.7727702775216 | epot = -210.482421836394 | etot = -163.442425759029 +810000 ekin = 23.2973748071818 | erot = 24.561611045747 | epot = -210.255015349723 | etot = -162.396029496794 +811000 ekin = 24.0082703459793 | erot = 24.8986235898251 | epot = -210.100128510354 | etot = -161.19323457455 +812000 ekin = 23.5717850105925 | erot = 22.2118475566537 | epot = -210.079952231166 | etot = -164.29631966392 +813000 ekin = 23.8144414957769 | erot = 23.7648492562902 | epot = -210.006754772319 | etot = -162.427464020252 +814000 ekin = 23.3465977086067 | erot = 23.58039301019 | epot = -210.26830643344 | etot = -163.341315714643 +815000 ekin = 23.7706537845421 | erot = 23.6859516971766 | epot = -210.69986675248 | etot = -163.243261270761 +816000 ekin = 24.4396723738333 | erot = 20.7642731167639 | epot = -211.197880702624 | etot = -165.993935212026 +817000 ekin = 24.5050242640549 | erot = 20.1975149970127 | epot = -211.716456063282 | etot = -167.013916802214 +818000 ekin = 24.6467770699857 | erot = 21.529583415028 | epot = -212.178224182293 | etot = -166.001863697279 +819000 ekin = 23.9362784569689 | erot = 21.885485913296 | epot = -212.7074517228 | etot = -166.885687352535 +820000 ekin = 23.8925161494513 | erot = 21.7993180032808 | epot = -213.102576947411 | etot = -167.410742794679 +821000 ekin = 24.2038142478228 | erot = 22.9479343465945 | epot = -213.713003298829 | etot = -166.561254704412 +822000 ekin = 24.9372292708339 | erot = 23.3111003411094 | epot = -214.446490633768 | etot = -166.198161021825 +823000 ekin = 24.9810184744614 | erot = 19.3880692104392 | epot = -215.313873180455 | etot = -170.944785495554 +824000 ekin = 25.3757196310442 | erot = 19.1383506800577 | epot = -216.195322093276 | etot = -171.681251782174 +825000 ekin = 25.7714493929878 | erot = 20.7852688563227 | epot = -217.289068840725 | etot = -170.732350591415 +826000 ekin = 26.8493153910039 | erot = 21.6412827777179 | epot = -218.435288959846 | etot = -169.944690791124 +827000 ekin = 27.3839801920855 | erot = 21.4692964838888 | epot = -219.392426378877 | etot = -170.539149702903 +828000 ekin = 27.229680724747 | erot = 19.6329742054381 | epot = -220.273927299677 | etot = -173.411272369491 +829000 ekin = 28.1128884812802 | erot = 20.9502927197495 | epot = -221.21471082526 | etot = -172.15152962423 +830000 ekin = 28.8435364019276 | erot = 21.7826449636337 | epot = -222.278080486409 | etot = -171.651899120847 +831000 ekin = 28.382403945525 | erot = 21.9470916756457 | epot = -223.209359588942 | etot = -172.879863967771 +832000 ekin = 29.2687628401495 | erot = 20.5210693984925 | epot = -223.940697765464 | etot = -174.150865526822 +833000 ekin = 29.8001169918452 | erot = 19.1336112091991 | epot = -224.577996191363 | etot = -175.644267990319 +834000 ekin = 29.988952353328 | erot = 18.4370859277507 | epot = -225.027611469757 | etot = -176.601573188678 +835000 ekin = 31.1943711572552 | erot = 19.9395820078326 | epot = -225.505582228924 | etot = -174.371629063836 +836000 ekin = 31.4486064464243 | erot = 18.8230392617263 | epot = -225.897370125356 | etot = -175.625724417205 +837000 ekin = 30.897968105625 | erot = 17.525936203234 | epot = -226.014420243358 | etot = -177.590515934499 +838000 ekin = 30.3278609246781 | erot = 17.8376744101104 | epot = -225.874910017182 | etot = -177.709374682393 +839000 ekin = 28.5705963055734 | erot = 19.0197374605662 | epot = -225.567956855126 | etot = -177.977623088986 +840000 ekin = 27.8420547779393 | erot = 20.3181282989612 | epot = -225.084398799451 | etot = -176.924215722551 +841000 ekin = 26.578531878898 | erot = 18.291693309889 | epot = -224.600684647618 | etot = -179.730459458831 +842000 ekin = 25.021856816298 | erot = 17.0225406378546 | epot = -224.142254239588 | etot = -182.097856785436 +843000 ekin = 23.9095699919698 | erot = 15.4704933701473 | epot = -223.646706047482 | etot = -184.266642685364 +844000 ekin = 22.5803633860571 | erot = 15.9225454375333 | epot = -223.270602971588 | etot = -184.767694147998 +845000 ekin = 22.8380208177356 | erot = 16.9518494619353 | epot = -223.143196252822 | etot = -183.353325973152 +846000 ekin = 22.6092342503318 | erot = 19.1522264883275 | epot = -223.294605543864 | etot = -181.533144805205 +847000 ekin = 22.8438035235789 | erot = 20.5201034436593 | epot = -223.473679851918 | etot = -180.10977288468 +848000 ekin = 24.096705623773 | erot = 23.2844333976006 | epot = -223.639763222442 | etot = -176.258624201068 +849000 ekin = 23.4884021207942 | erot = 25.3929694182074 | epot = -223.896170953652 | etot = -175.01479941465 +850000 ekin = 22.6242009333951 | erot = 26.9404543040126 | epot = -224.252836199893 | etot = -174.688180962486 +851000 ekin = 22.462800324761 | erot = 26.1722746584294 | epot = -224.607456254157 | etot = -175.972381270966 +852000 ekin = 22.9338232909787 | erot = 26.8967348092924 | epot = -224.962026374242 | etot = -175.131468273971 +853000 ekin = 23.5089803042907 | erot = 26.2817254800077 | epot = -225.253808794644 | etot = -175.463103010346 +854000 ekin = 23.4667891668536 | erot = 26.9521294085684 | epot = -225.450940504292 | etot = -175.03202192887 +855000 ekin = 22.8308419775732 | erot = 26.0448263395011 | epot = -225.58818928127 | etot = -176.712520964196 +856000 ekin = 22.8838807708131 | erot = 28.3173269449285 | epot = -225.61075714919 | etot = -174.409549433448 +857000 ekin = 23.1624988447929 | erot = 28.1731020031475 | epot = -225.539880019331 | etot = -174.204279171391 +858000 ekin = 23.010544463387 | erot = 27.4142307819788 | epot = -225.412270604551 | etot = -174.987495359185 +859000 ekin = 22.7753414049503 | erot = 27.6211492713748 | epot = -225.124163927943 | etot = -174.727673251618 +860000 ekin = 23.2703861283527 | erot = 24.9426356523561 | epot = -224.786259608365 | etot = -176.573237827656 +861000 ekin = 23.7729389676944 | erot = 24.8447311566921 | epot = -224.563551923108 | etot = -175.945881798722 +862000 ekin = 23.5340740192712 | erot = 24.4915624205987 | epot = -224.357805969819 | etot = -176.332169529949 +863000 ekin = 23.7375308575266 | erot = 24.2323944373344 | epot = -224.144044493851 | etot = -176.17411919899 +864000 ekin = 23.3716941352973 | erot = 22.3641269665702 | epot = -223.879914649663 | etot = -178.144093547796 +865000 ekin = 23.1186430050472 | erot = 22.7161380633252 | epot = -223.612787576836 | etot = -177.778006508463 +866000 ekin = 22.0842043208688 | erot = 24.9778691380164 | epot = -223.307430080952 | etot = -176.245356622066 +867000 ekin = 21.1657335889336 | erot = 26.0383220824095 | epot = -223.101208746092 | etot = -175.897153074749 +868000 ekin = 20.7974073535693 | erot = 26.8327425921659 | epot = -222.794942007792 | etot = -175.164792062057 +869000 ekin = 20.4042118249737 | erot = 27.1429100482463 | epot = -222.436116261228 | etot = -174.888994388008 +870000 ekin = 20.1957141053955 | erot = 25.7366487329437 | epot = -221.955207275389 | etot = -176.02284443705 +871000 ekin = 20.2123557957261 | erot = 25.1939802920791 | epot = -221.256690821026 | etot = -175.850354733221 +872000 ekin = 20.4032419950175 | erot = 25.4624355027898 | epot = -220.516968111741 | etot = -174.651290613934 +873000 ekin = 19.7555498360178 | erot = 24.5861053407173 | epot = -219.769573418505 | etot = -175.42791824177 +874000 ekin = 18.6683455164676 | erot = 24.6077624002317 | epot = -219.119875205566 | etot = -175.843767288867 +875000 ekin = 18.1744504561662 | erot = 24.6987338548905 | epot = -218.47231102186 | etot = -175.599126710803 +876000 ekin = 18.4401297958598 | erot = 25.8115012454218 | epot = -217.9495809478 | etot = -173.697949906518 +877000 ekin = 17.664381190264 | erot = 26.0938124408268 | epot = -217.613305746208 | etot = -173.855112115117 +878000 ekin = 17.5155425895501 | erot = 26.1251978929977 | epot = -217.353846093228 | etot = -173.71310561068 +879000 ekin = 18.0158870329902 | erot = 22.9229967356032 | epot = -217.142818533763 | etot = -176.20393476517 +880000 ekin = 18.2898091775908 | erot = 21.9678230763756 | epot = -216.947884971478 | etot = -176.690252717512 +881000 ekin = 18.2557212304153 | erot = 20.7986777914948 | epot = -216.867472880906 | etot = -177.813073858995 +882000 ekin = 18.6882799858829 | erot = 22.2873864360058 | epot = -217.05073780239 | etot = -176.075071380501 +883000 ekin = 18.9334632698957 | erot = 21.3254259967097 | epot = -217.335733022766 | etot = -177.076843756161 +884000 ekin = 19.7058560972579 | erot = 20.8095031819962 | epot = -217.759932525085 | etot = -177.244573245831 +885000 ekin = 20.2112631550784 | erot = 19.5575411920434 | epot = -218.268786439491 | etot = -178.49998209237 +886000 ekin = 20.7002616226387 | erot = 19.310776902867 | epot = -218.766008187746 | etot = -178.75496966224 +887000 ekin = 21.556043787289 | erot = 18.6474685520941 | epot = -219.158663992651 | etot = -178.955151653268 +888000 ekin = 21.3334930006689 | erot = 20.4856021155481 | epot = -219.579651710559 | etot = -177.760556594342 +889000 ekin = 22.171697390566 | erot = 20.6166150577233 | epot = -220.153325957315 | etot = -177.365013509026 +890000 ekin = 22.2345451037052 | erot = 21.2895106408631 | epot = -220.540453919156 | etot = -177.016398174588 +891000 ekin = 22.2608122330327 | erot = 20.1682134340203 | epot = -220.830256027334 | etot = -178.401230360281 +892000 ekin = 22.2667041004928 | erot = 21.1835211310339 | epot = -220.974423299556 | etot = -177.52419806803 +893000 ekin = 22.8785998921146 | erot = 22.2656591807102 | epot = -220.854501706686 | etot = -175.710242633862 +894000 ekin = 22.7070083180718 | erot = 20.7443672875634 | epot = -220.57293320363 | etot = -177.121557597995 +895000 ekin = 22.4994314958752 | erot = 20.2750367527769 | epot = -220.21529694266 | etot = -177.440828694008 +896000 ekin = 22.6862504668757 | erot = 21.9474616043293 | epot = -219.676966141549 | etot = -175.043254070344 +897000 ekin = 22.4101657769622 | erot = 20.2849313539379 | epot = -218.954521501181 | etot = -176.259424370281 +898000 ekin = 22.6067604772945 | erot = 22.1361684291271 | epot = -218.088311088299 | etot = -173.345382181877 +899000 ekin = 22.6002362519927 | erot = 22.9443785260411 | epot = -217.224223257415 | etot = -171.679608479382 +900000 ekin = 22.2271969756017 | erot = 21.2795539705332 | epot = -216.378348455151 | etot = -172.871597509016 +901000 ekin = 22.049601241704 | erot = 19.6983125737511 | epot = -215.642075676261 | etot = -173.894161860806 +902000 ekin = 21.5373973946795 | erot = 20.0636413054755 | epot = -215.059151442717 | etot = -173.458112742562 +903000 ekin = 21.3273338630826 | erot = 20.6238147912146 | epot = -214.498710762212 | etot = -172.547562107915 +904000 ekin = 21.0822000097366 | erot = 21.2140090803987 | epot = -214.106117024932 | etot = -171.809907934796 +905000 ekin = 20.688573504515 | erot = 23.6425315011056 | epot = -213.989802974573 | etot = -169.658697968952 +906000 ekin = 20.8777040514165 | erot = 22.1389592583989 | epot = -213.961705252052 | etot = -170.945041942237 +907000 ekin = 21.5380348777401 | erot = 20.2343470856017 | epot = -214.064513257377 | etot = -172.292131294036 +908000 ekin = 20.9274847289174 | erot = 22.9159415344444 | epot = -214.205523604128 | etot = -170.362097340766 +909000 ekin = 20.7056821583171 | erot = 23.1534436178424 | epot = -214.128940350364 | etot = -170.269814574204 +910000 ekin = 20.6850690694788 | erot = 21.783469726861 | epot = -213.91187960968 | etot = -171.44334081334 +911000 ekin = 20.4049026492844 | erot = 24.4277842653814 | epot = -213.485163443353 | etot = -168.652476528687 +912000 ekin = 20.6124368604298 | erot = 25.2278717850118 | epot = -212.994133996415 | etot = -167.153825350974 +913000 ekin = 20.3761012114308 | erot = 24.7723910910313 | epot = -212.657154422535 | etot = -167.508662120073 +914000 ekin = 19.8968997426853 | erot = 25.4410819754834 | epot = -212.497368647685 | etot = -167.159386929516 +915000 ekin = 19.9950171951882 | erot = 25.9419095773569 | epot = -212.507529869006 | etot = -166.570603096461 +916000 ekin = 19.6549262075363 | erot = 24.538237997724 | epot = -212.481735916643 | etot = -168.288571711383 +917000 ekin = 19.1943251031612 | erot = 24.31332627058 | epot = -212.593107757692 | etot = -169.085456383951 +918000 ekin = 18.3242362402623 | erot = 22.0402118609707 | epot = -212.817817515526 | etot = -172.453369414293 +919000 ekin = 18.4622091649616 | erot = 22.0712625398805 | epot = -213.248725483561 | etot = -172.715253778719 +920000 ekin = 19.2487751773886 | erot = 25.3359478866229 | epot = -213.780255594758 | etot = -169.195532530746 +921000 ekin = 19.5018854862383 | erot = 23.5233553159472 | epot = -214.227012786969 | etot = -171.201771984784 +922000 ekin = 20.0460346272463 | erot = 23.3015862848816 | epot = -214.628134308544 | etot = -171.280513396416 +923000 ekin = 19.2900442060425 | erot = 21.7882354465828 | epot = -215.132996794542 | etot = -174.054717141917 +924000 ekin = 19.8084784518446 | erot = 20.6067657458497 | epot = -215.520425153804 | etot = -175.10518095611 +925000 ekin = 19.4297747207056 | erot = 19.7971794451035 | epot = -215.775169090021 | etot = -176.548214924211 +926000 ekin = 19.6579133002046 | erot = 19.0438552077666 | epot = -215.748052097731 | etot = -177.04628358976 +927000 ekin = 20.4195662533946 | erot = 18.9593050109652 | epot = -215.618862876762 | etot = -176.239991612402 +928000 ekin = 20.4817836282247 | erot = 18.9847825923888 | epot = -215.304393191577 | etot = -175.837826970963 +929000 ekin = 20.9504941576429 | erot = 19.7784806309953 | epot = -214.727990541094 | etot = -173.999015752456 +930000 ekin = 21.1315408433683 | erot = 20.6616164444539 | epot = -214.061785502445 | etot = -172.268628214623 +931000 ekin = 21.2634088922109 | erot = 21.9365830714564 | epot = -213.529347543443 | etot = -170.329355579775 +932000 ekin = 21.006213211584 | erot = 21.2825267850011 | epot = -212.999183574852 | etot = -170.710443578267 +933000 ekin = 21.2284411209639 | erot = 20.8232596682586 | epot = -212.371172372981 | etot = -170.319471583758 +934000 ekin = 20.5279385282457 | erot = 20.1701889387579 | epot = -211.858985221721 | etot = -171.160857754718 +935000 ekin = 20.1948548273404 | erot = 19.538371480896 | epot = -211.862647749463 | etot = -172.129421441226 +936000 ekin = 20.1806679134658 | erot = 21.4990281973767 | epot = -212.443949037452 | etot = -170.76425292661 +937000 ekin = 20.0545914091422 | erot = 20.9834617113798 | epot = -213.292670869919 | etot = -172.254617749397 +938000 ekin = 19.8082215701157 | erot = 20.8974589230379 | epot = -214.037804111151 | etot = -173.332123617997 +939000 ekin = 20.3649856793841 | erot = 23.9090631210053 | epot = -214.809663951944 | etot = -170.535615151554 +940000 ekin = 20.9455103352144 | erot = 24.9039051347133 | epot = -215.699887091858 | etot = -169.850471621931 +941000 ekin = 22.0008473383399 | erot = 23.3113935488402 | epot = -216.614986710114 | etot = -171.302745822934 +942000 ekin = 21.6408089485804 | erot = 26.4701413664084 | epot = -217.436072618249 | etot = -169.32512230326 +943000 ekin = 22.0375713327493 | erot = 23.8525644765125 | epot = -218.064504556064 | etot = -172.174368746803 +944000 ekin = 21.3825689791004 | erot = 22.0065856356145 | epot = -218.486120233654 | etot = -175.096965618939 +945000 ekin = 20.850173972681 | erot = 21.1332702356783 | epot = -218.794495873448 | etot = -176.811051665089 +946000 ekin = 20.4139375222148 | erot = 23.6679631776017 | epot = -219.021459743601 | etot = -174.939559043785 +947000 ekin = 20.1906398813672 | erot = 26.5654138598139 | epot = -218.929211499128 | etot = -172.173157757947 +948000 ekin = 20.1586787090284 | erot = 25.3617860657906 | epot = -218.683588417106 | etot = -173.163123642287 +949000 ekin = 20.6015087780768 | erot = 24.0216151369725 | epot = -218.644352518059 | etot = -174.02122860301 +950000 ekin = 20.7471893785302 | erot = 25.3619181001311 | epot = -218.710402012473 | etot = -172.601294533811 +951000 ekin = 20.2569076833938 | erot = 27.0210577095201 | epot = -218.988213515806 | etot = -171.710248122892 +952000 ekin = 20.5584159627657 | erot = 27.2103033079755 | epot = -219.159574869077 | etot = -171.390855598336 +953000 ekin = 21.7412270180337 | erot = 25.7395142553205 | epot = -219.276981606574 | etot = -171.79624033322 +954000 ekin = 22.5769744101438 | erot = 23.3851809606138 | epot = -219.432021398479 | etot = -173.469866027721 +955000 ekin = 22.7540917406293 | erot = 24.0485022563637 | epot = -219.45122924006 | etot = -172.648635243067 +956000 ekin = 23.6959292084454 | erot = 24.2542500120269 | epot = -219.324912206847 | etot = -171.374732986375 +957000 ekin = 24.5172263085672 | erot = 24.1459598029485 | epot = -219.163645858039 | etot = -170.500459746523 +958000 ekin = 25.8225599553336 | erot = 23.6654996104887 | epot = -219.159019217903 | etot = -169.670959652081 +959000 ekin = 26.8068645926446 | erot = 25.0211786091659 | epot = -219.23531458736 | etot = -167.40727138555 +960000 ekin = 26.5999695579089 | erot = 25.6266836486181 | epot = -219.112393893106 | etot = -166.885740686579 +961000 ekin = 27.0539782988757 | erot = 26.1135586378242 | epot = -218.901327623641 | etot = -165.733790686941 +962000 ekin = 27.3128371491059 | erot = 25.6398136135623 | epot = -218.716820658053 | etot = -165.764169895385 +963000 ekin = 27.5776608737564 | erot = 24.2328598021347 | epot = -218.565342926505 | etot = -166.754822250614 +964000 ekin = 28.434847779201 | erot = 23.0688699860552 | epot = -218.32159079768 | etot = -166.817873032424 +965000 ekin = 27.9989611524549 | erot = 21.1729542648574 | epot = -217.935512501719 | etot = -168.763597084407 +966000 ekin = 28.1906276758125 | erot = 19.7596499447264 | epot = -217.551246311047 | etot = -169.600968690508 +967000 ekin = 28.1299488148111 | erot = 19.7764414549918 | epot = -217.022765960343 | etot = -169.11637569054 +968000 ekin = 27.2553372938565 | erot = 18.6432061694697 | epot = -216.345481598031 | etot = -170.446938134704 +969000 ekin = 27.3975194660702 | erot = 16.7046773675797 | epot = -215.471813515321 | etot = -171.369616681671 +970000 ekin = 26.2092304427085 | erot = 16.6741476212952 | epot = -214.618004397777 | etot = -171.734626333774 +971000 ekin = 25.4753520862258 | erot = 16.4961256389214 | epot = -213.774217411075 | etot = -171.802739685927 +972000 ekin = 25.1338150886746 | erot = 17.5885931811208 | epot = -212.941007560394 | etot = -170.218599290598 +973000 ekin = 23.9980459819068 | erot = 19.2413290657419 | epot = -212.209972657659 | etot = -168.97059761001 +974000 ekin = 23.1991915243631 | erot = 20.5621498503079 | epot = -211.643302372093 | etot = -167.881960997422 +975000 ekin = 22.0936708905994 | erot = 23.8925799416044 | epot = -211.258183683576 | etot = -165.271932851372 +976000 ekin = 21.5284614810504 | erot = 24.4823848282085 | epot = -210.871321753255 | etot = -164.860475443996 +977000 ekin = 20.9102492410769 | erot = 21.693728956875 | epot = -210.421620122539 | etot = -167.817641924587 +978000 ekin = 20.5534455754244 | erot = 21.4137671023852 | epot = -210.104378292213 | etot = -168.137165614403 +979000 ekin = 20.4475545334837 | erot = 21.7023482062785 | epot = -209.997680361419 | etot = -167.847777621657 +980000 ekin = 20.0153051482561 | erot = 22.1641624026467 | epot = -209.89453747175 | etot = -167.715069920847 +981000 ekin = 19.2553377922842 | erot = 21.6998257958764 | epot = -209.890607062706 | etot = -168.935443474545 +982000 ekin = 19.3602504755725 | erot = 22.71183002751 | epot = -209.817363885782 | etot = -167.7452833827 +983000 ekin = 19.9918630693289 | erot = 23.202269542363 | epot = -209.824553681854 | etot = -166.630421070162 +984000 ekin = 20.2229931630647 | erot = 22.783376358611 | epot = -209.980959689712 | etot = -166.974590168037 +985000 ekin = 20.1271575518484 | erot = 25.8324951123609 | epot = -210.176274954526 | etot = -164.216622290317 +986000 ekin = 19.8065574143083 | erot = 25.7086232557777 | epot = -210.259482005916 | etot = -164.74430133583 +987000 ekin = 19.8241962308738 | erot = 27.3477557937439 | epot = -210.338061448385 | etot = -163.166109423767 +988000 ekin = 20.5802327460373 | erot = 26.5177798191887 | epot = -210.374636605805 | etot = -163.276624040579 +989000 ekin = 19.8243827036663 | erot = 25.0249543132842 | epot = -210.405555790817 | etot = -165.556218773867 +990000 ekin = 19.6784859521663 | erot = 25.0211614919117 | epot = -210.536148192301 | etot = -165.836500748223 +991000 ekin = 19.8800072497794 | erot = 23.9545983908763 | epot = -210.811356988255 | etot = -166.976751347599 +992000 ekin = 19.9500698690931 | erot = 23.5129947805019 | epot = -211.184932089162 | etot = -167.721867439567 +993000 ekin = 18.937341089784 | erot = 23.1942485295875 | epot = -211.832628892927 | etot = -169.701039273555 +994000 ekin = 19.0566139838972 | erot = 23.5902607657524 | epot = -212.751294519113 | etot = -170.104419769464 +995000 ekin = 19.600538964917 | erot = 24.2017471939332 | epot = -213.671202895863 | etot = -169.868916737012 +996000 ekin = 20.3648160827738 | erot = 24.5056692824139 | epot = -214.567571801734 | etot = -169.697086436546 +997000 ekin = 20.6784197154575 | erot = 22.6383548571427 | epot = -215.397393210187 | etot = -172.080618637587 +998000 ekin = 21.27338897749 | erot = 21.4812766210868 | epot = -216.126312680602 | etot = -173.371647082025 +999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 +1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 + 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 +Loop time of 34.5573 on 4 procs for 1000000 steps with 26 atoms + +Performance: 42.653 ns/day, 0.563 hours/ns, 28937.471 timesteps/s, 752.374 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.103 | 15.989 | 27.026 | 161.4 | 46.27 +Bond | 0.3534 | 0.44646 | 0.54636 | 13.5 | 1.29 +Neigh | 0.007879 | 0.0080685 | 0.008218 | 0.1 | 0.02 +Comm | 4.2767 | 15.803 | 20.415 | 168.6 | 45.73 +Output | 0.084582 | 0.13406 | 0.15369 | 7.8 | 0.39 +Modify | 1.354 | 1.7988 | 2.2537 | 32.6 | 5.21 +Other | | 0.378 | | | 1.09 + +Nlocal: 6.5 ave 10 max 3 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19.5 ave 23 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 75.25 ave 182 max 25 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 301 +Ave neighs/atom = 11.576923 +Ave special neighs/atom = 5.0769231 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:34 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 new file mode 100644 index 0000000000..6029ae601d --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/in.duplex2 @@ -0,0 +1,74 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 11.92337812042065 2.1295 6.482800913 +special_bonds lj 0 1 1 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxrna2/stk seqdep ${T} 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..4b03446769 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041996 | etot = -33.5644496937292 +2000 ekin = 16.6191649168148 | erot = 16.5684372137643 | epot = -66.7520518221218 | etot = -33.5644496915427 +3000 ekin = 16.9230904408655 | erot = 16.5204480451833 | epot = -67.0079881759689 | etot = -33.5644496899201 +4000 ekin = 17.2772162612592 | erot = 16.4986792932201 | epot = -67.3403452437718 | etot = -33.5644496892925 +5000 ekin = 17.6866959075726 | erot = 16.5050138456573 | epot = -67.7561594428213 | etot = -33.5644496895913 +6000 ekin = 18.1531343302965 | erot = 16.5325161302816 | epot = -68.2501001506517 | etot = -33.5644496900737 +7000 ekin = 18.6806534933141 | erot = 16.5738535187237 | epot = -68.818956701435 | etot = -33.5644496893973 +8000 ekin = 19.2766528199697 | erot = 16.626151587963 | epot = -69.4672540969566 | etot = -33.5644496890239 +9000 ekin = 19.946149039732 | erot = 16.690847598574 | epot = -70.2014463262322 | etot = -33.5644496879261 +10000 ekin = 20.6973181248475 | erot = 16.777296043853 | epot = -71.039063854855 | etot = -33.5644496861545 +11000 ekin = 21.5395226247921 | erot = 16.901420997199 | epot = -72.0053933083061 | etot = -33.564449686315 +12000 ekin = 22.4717498465051 | erot = 17.0791755563663 | epot = -73.1153750880499 | etot = -33.5644496851785 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816827 | etot = -33.5644496847025 +14000 ekin = 24.6044210071245 | erot = 17.6425688028836 | epot = -75.8114394947882 | etot = -33.56444968478 +15000 ekin = 25.7999389267744 | erot = 18.0453525578632 | epot = -77.4097411694883 | etot = -33.5644496848507 +16000 ekin = 27.0739775537122 | erot = 18.536114233291 | epot = -79.1745414730759 | etot = -33.5644496860726 +17000 ekin = 28.4119581304117 | erot = 19.1137262760957 | epot = -81.0901340949627 | etot = -33.5644496884552 +18000 ekin = 29.7909545183301 | erot = 19.7704759932753 | epot = -83.1258802031779 | etot = -33.5644496915724 +19000 ekin = 31.1831510307731 | erot = 20.4915974540493 | epot = -85.2391981805602 | etot = -33.5644496957377 +20000 ekin = 32.5560965367941 | erot = 21.2528351748732 | epot = -87.373381412572 | etot = -33.5644497009046 +21000 ekin = 33.8683309875658 | erot = 22.0156446407475 | epot = -89.4484253379449 | etot = -33.5644497096315 +22000 ekin = 35.0747510230856 | erot = 22.7306302808711 | epot = -91.3698310187507 | etot = -33.5644497147941 +23000 ekin = 36.1427935644225 | erot = 23.3543658008635 | epot = -93.0616090845418 | etot = -33.5644497192558 +24000 ekin = 37.0484240543208 | erot = 23.8536351256839 | epot = -94.4665089004153 | etot = -33.5644497204106 +25000 ekin = 37.7873483857424 | erot = 24.2156130941778 | epot = -95.567411199049 | etot = -33.5644497191288 +26000 ekin = 38.3695951222895 | erot = 24.4472028227108 | epot = -96.381247661283 | etot = -33.5644497162827 +27000 ekin = 38.814245199114 | erot = 24.569649643868 | epot = -96.948344555808 | etot = -33.564449712826 +28000 ekin = 39.1436511594776 | erot = 24.6108705414912 | epot = -97.318971410458 | etot = -33.5644497094892 +29000 ekin = 39.3799077053085 | erot = 24.5987493007987 | epot = -97.5431067127119 | etot = -33.5644497066047 +30000 ekin = 39.543718776792 | erot = 24.5572061990989 | epot = -97.6653746802846 | etot = -33.5644497043937 +31000 ekin = 39.6556538792218 | erot = 24.5025482878259 | epot = -97.7226518696589 | etot = -33.5644497026113 +32000 ekin = 39.7376908979138 | erot = 24.4447365565301 | epot = -97.7468771552206 | etot = -33.5644497007767 +33000 ekin = 39.8178410436032 | erot = 24.3917276701347 | epot = -97.7740184125893 | etot = -33.5644496988513 +34000 ekin = 39.9276187144877 | erot = 24.3494773308424 | epot = -97.8415457422145 | etot = -33.5644496968845 +35000 ekin = 40.0972017271435 | erot = 24.3220925820239 | epot = -97.9837440042528 | etot = -33.5644496950853 +36000 ekin = 40.3554758289771 | erot = 24.3121132861365 | epot = -98.2320388089549 | etot = -33.5644496938413 +37000 ekin = 40.725317224184 | erot = 24.3194531164605 | epot = -98.609220034252 | etot = -33.5644496936075 +38000 ekin = 41.218461457732 | erot = 24.3399425111004 | epot = -99.1228536635587 | etot = -33.5644496947263 +39000 ekin = 41.8315835745714 | erot = 24.3642621379406 | epot = -99.7602954097942 | etot = -33.5644496972823 +40000 ekin = 42.5444333388251 | erot = 24.3777906096196 | epot = -100.486673649663 | etot = -33.5644497012185 +41000 ekin = 43.3221534386109 | erot = 24.3619359806986 | epot = -101.248539124816 | etot = -33.5644497055066 +42000 ekin = 44.1232219530967 | erot = 24.2968159627003 | epot = -101.984487625365 | etot = -33.5644497095679 +43000 ekin = 44.9043008441337 | erot = 24.1647850477424 | epot = -102.633535604781 | etot = -33.5644497129045 +44000 ekin = 45.6258073685752 | erot = 23.953775477634 | epot = -103.144032561026 | etot = -33.5644497148168 +45000 ekin = 46.2557013508714 | erot = 23.6596129163789 | epot = -103.47976398388 | etot = -33.5644497166297 +46000 ekin = 46.7711396854557 | erot = 23.2746461161514 | epot = -103.610235519167 | etot = -33.5644497175602 +47000 ekin = 47.1576706465411 | erot = 22.7983985986745 | epot = -103.520518961436 | etot = -33.5644497162202 +48000 ekin = 47.4067411848222 | erot = 22.24189270691 | epot = -103.213083606728 | etot = -33.5644497149961 +49000 ekin = 47.5134307536666 | erot = 21.6212608371929 | epot = -102.699141303773 | etot = -33.5644497129138 +50000 ekin = 47.4750496002024 | erot = 20.9637753825411 | epot = -102.003274691403 | etot = -33.5644497086593 +51000 ekin = 47.2893433305646 | erot = 20.3140174296332 | epot = -101.16781046916 | etot = -33.5644497089623 +52000 ekin = 46.9527474071891 | erot = 19.68086855223 | epot = -100.198065668178 | etot = -33.5644497087592 +53000 ekin = 46.4669221029442 | erot = 19.0628634962126 | epot = -99.0942353064246 | etot = -33.5644497072679 +54000 ekin = 45.8347987943733 | erot = 18.4752794596827 | epot = -97.8745279599043 | etot = -33.5644497058483 +55000 ekin = 45.059031662863 | erot = 17.9341671577873 | epot = -96.5576485255764 | etot = -33.5644497049261 +56000 ekin = 44.1409291390452 | erot = 17.4520797326571 | epot = -95.1574585762239 | etot = -33.5644497045216 +57000 ekin = 43.0792908324212 | erot = 17.037334269452 | epot = -93.6810748066111 | etot = -33.5644497047379 +58000 ekin = 41.8704923540597 | erot = 16.6939394056073 | epot = -92.1288814650802 | etot = -33.5644497054133 +59000 ekin = 40.5509408803223 | erot = 16.4316140927959 | epot = -90.5470046657477 | etot = -33.5644496926295 +60000 ekin = 39.1975830612663 | erot = 16.2583411314114 | epot = -89.0203738856257 | etot = -33.5644496929479 +61000 ekin = 35.7114984384222 | erot = 15.7928074869524 | epot = -85.0687559055441 | etot = -33.5644499801694 +62000 ekin = 34.7372517507007 | erot = 15.809440909604 | epot = -84.1111427028021 | etot = -33.5644500424973 +63000 ekin = 35.8178089566977 | erot = 16.1653492511931 | epot = -85.5476088513045 | etot = -33.5644506434137 +64000 ekin = 34.869236370394 | erot = 16.1670101597177 | epot = -84.6006971860832 | etot = -33.5644506559716 +65000 ekin = 33.846449455543 | erot = 16.1402632189656 | epot = -83.5511633293454 | etot = -33.5644506548368 +66000 ekin = 32.7636419796955 | erot = 16.0751240440813 | epot = -82.4032166770506 | etot = -33.5644506532738 +67000 ekin = 31.6420680628872 | erot = 15.9705642956741 | epot = -81.1770830093356 | etot = -33.5644506507743 +68000 ekin = 30.5061166759946 | erot = 15.8342590047122 | epot = -79.9048263284351 | etot = -33.5644506477283 +69000 ekin = 29.3793899831114 | erot = 15.678409289176 | epot = -78.6222499180454 | etot = -33.564450645758 +70000 ekin = 28.284277797061 | erot = 15.5192251789805 | epot = -77.367953618708 | etot = -33.5644506426665 +71000 ekin = 27.2428007223107 | erot = 15.3775924468402 | epot = -76.1848438089708 | etot = -33.5644506398198 +72000 ekin = 26.2738583640461 | erot = 15.2738682128153 | epot = -75.1121772142973 | etot = -33.5644506374359 +73000 ekin = 25.3929266243307 | erot = 15.225238925301 | epot = -74.1826161852592 | etot = -33.5644506356275 +74000 ekin = 24.6118800235875 | erot = 15.2440811522995 | epot = -73.4204118109363 | etot = -33.5644506350493 +75000 ekin = 23.9285421197333 | erot = 15.2937064902868 | epot = -72.7866996078847 | etot = -33.5644509978647 +76000 ekin = 23.6014258497327 | erot = 14.5530249139084 | epot = -71.7189013877706 | etot = -33.5644506241296 +77000 ekin = 24.0021186681933 | erot = 14.66725562535 | epot = -72.2338249119969 | etot = -33.5644506184536 +78000 ekin = 23.7667117018407 | erot = 14.8821032755388 | epot = -72.2132655967916 | etot = -33.5644506194121 +79000 ekin = 23.6362408803388 | erot = 15.1573231058555 | epot = -72.3580146069914 | etot = -33.5644506207971 +80000 ekin = 23.6008292998118 | erot = 15.4801164769236 | epot = -72.6453963992449 | etot = -33.5644506225096 +81000 ekin = 23.6479278988449 | erot = 15.8366782045229 | epot = -73.0490567276759 | etot = -33.5644506243081 +82000 ekin = 23.7631958527379 | erot = 16.2135577483199 | epot = -73.5412042271318 | etot = -33.564450626074 +83000 ekin = 23.9313380513044 | erot = 16.5989137528036 | epot = -74.0947024318235 | etot = -33.5644506277155 +84000 ekin = 24.1405337461447 | erot = 16.9832739889227 | epot = -74.6882583637861 | etot = -33.5644506287187 +85000 ekin = 24.3851366362422 | erot = 17.3594190811811 | epot = -75.3090063475336 | etot = -33.5644506301102 +86000 ekin = 24.6499622429148 | erot = 17.7229731863063 | epot = -75.9373860604631 | etot = -33.5644506312419 +87000 ekin = 24.9195866966142 | erot = 18.0734917202568 | epot = -76.5575290489246 | etot = -33.5644506320536 +88000 ekin = 25.1793742014108 | erot = 18.4146339772126 | epot = -77.158458811171 | etot = -33.5644506325475 +89000 ekin = 25.4156568494618 | erot = 18.7539686693896 | epot = -77.7340761514978 | etot = -33.5644506326463 +90000 ekin = 25.609684003566 | erot = 19.1040901404673 | epot = -78.2782247770974 | etot = -33.564450633064 +91000 ekin = 25.7348417969789 | erot = 19.4865010462251 | epot = -78.7857934757922 | etot = -33.5644506325881 +92000 ekin = 25.7824117490226 | erot = 19.9168308436453 | epot = -79.2636932257737 | etot = -33.5644506331059 +93000 ekin = 25.7436484203098 | erot = 20.4015276208925 | epot = -79.7096266744475 | etot = -33.5644506332451 +94000 ekin = 25.610748739912 | erot = 20.9498819611228 | epot = -80.1250813342097 | etot = -33.564450633175 +95000 ekin = 25.3788454256151 | erot = 21.5718811146967 | epot = -80.5151771730825 | etot = -33.5644506327707 +96000 ekin = 25.0476635684712 | erot = 22.2778886106733 | epot = -80.8900028110714 | etot = -33.5644506319269 +97000 ekin = 24.6228037012614 | erot = 23.0785820232949 | epot = -81.2658363557903 | etot = -33.5644506312341 +98000 ekin = 24.116365030335 | erot = 23.980262455698 | epot = -81.6610781157446 | etot = -33.5644506297116 +99000 ekin = 23.5467601995519 | erot = 24.9897227937723 | epot = -82.1009336213321 | etot = -33.5644506280079 +100000 ekin = 22.9377076830261 | erot = 26.1125444287915 | epot = -82.6147027382494 | etot = -33.5644506264317 +101000 ekin = 22.3162402354139 | erot = 27.3495277986758 | epot = -83.2302186594579 | etot = -33.5644506253682 +102000 ekin = 21.7099673799574 | erot = 28.6941289887295 | epot = -83.9685469938778 | etot = -33.5644506251909 +103000 ekin = 21.1440927333159 | erot = 30.130413105192 | epot = -84.8389564646036 | etot = -33.5644506260957 +104000 ekin = 20.6390360732686 | erot = 31.6318076720637 | epot = -85.8352943737421 | etot = -33.5644506284097 +105000 ekin = 20.2097356178038 | erot = 33.1559511277913 | epot = -86.9301373769589 | etot = -33.5644506313638 +106000 ekin = 19.8659962936248 | erot = 34.6591523175119 | epot = -88.0895992442174 | etot = -33.5644506330807 +107000 ekin = 19.6196926152683 | erot = 36.100338989929 | epot = -89.2844822415662 | etot = -33.5644506363689 +108000 ekin = 19.4737764770476 | erot = 37.4404659123052 | epot = -90.4786930287931 | etot = -33.5644506394402 +109000 ekin = 19.4257211238038 | erot = 38.6395727467607 | epot = -91.629744515762 | etot = -33.5644506451975 +110000 ekin = 19.4643317381238 | erot = 39.6495422786812 | epot = -92.6783246653831 | etot = -33.5644506485781 +111000 ekin = 19.5812097010519 | erot = 40.4340503208693 | epot = -93.5797106732657 | etot = -33.5644506513445 +112000 ekin = 19.7688752467972 | erot = 40.9641614008033 | epot = -94.2974873012517 | etot = -33.5644506536512 +113000 ekin = 20.0199352606492 | erot = 41.223561768641 | epot = -94.8079476827741 | etot = -33.5644506534839 +114000 ekin = 20.3316783135505 | erot = 41.2208106095099 | epot = -95.1169395739246 | etot = -33.5644506508641 +115000 ekin = 20.7092934859859 | erot = 40.9902193450394 | epot = -95.2639634786059 | etot = -33.5644506475807 +116000 ekin = 21.1584070130099 | erot = 40.5711692188944 | epot = -95.2940268781066 | etot = -33.5644506462023 +117000 ekin = 21.6717401642325 | erot = 40.0068194492249 | epot = -95.2430102574753 | etot = -33.5644506440179 +118000 ekin = 22.2304498749719 | erot = 39.3449170917023 | epot = -95.1398176087352 | etot = -33.5644506420609 +119000 ekin = 22.8040322747547 | erot = 38.6279078104798 | epot = -94.9963907285559 | etot = -33.5644506433214 +120000 ekin = 23.3636455910815 | erot = 37.8733163419356 | epot = -94.801412577584 | etot = -33.564450644567 +121000 ekin = 23.888334247959 | erot = 37.0853024873726 | epot = -94.5380873807864 | etot = -33.5644506454549 +122000 ekin = 24.3628295450746 | erot = 36.261752125414 | epot = -94.1890323184781 | etot = -33.5644506479895 +123000 ekin = 24.7728939422985 | erot = 35.3896441641771 | epot = -93.7269887541641 | etot = -33.5644506476884 +124000 ekin = 25.1206142173508 | erot = 34.4655545655651 | epot = -93.1506194284814 | etot = -33.5644506455655 +125000 ekin = 25.4216604350097 | erot = 33.5035163209335 | epot = -92.4896273979244 | etot = -33.5644506419812 +126000 ekin = 25.6927735129491 | erot = 32.5281184075519 | epot = -91.785342561111 | etot = -33.56445064061 +127000 ekin = 25.9460883081172 | erot = 31.5650113724827 | epot = -91.0755503181662 | etot = -33.5644506375663 +128000 ekin = 26.1993872383141 | erot = 30.6366650539223 | epot = -90.4005029275325 | etot = -33.5644506352961 +129000 ekin = 26.4652741313034 | erot = 29.7610339508673 | epot = -89.7907587151 | etot = -33.5644506329293 +130000 ekin = 26.7486727551205 | erot = 28.9506137583613 | epot = -89.2637371464484 | etot = -33.5644506329667 +131000 ekin = 27.0469092029044 | erot = 28.2034442942497 | epot = -88.8148041302872 | etot = -33.5644506331331 +132000 ekin = 27.3542874865317 | erot = 27.5160813886976 | epot = -88.4348195084739 | etot = -33.5644506332445 +133000 ekin = 27.6627378161423 | erot = 26.8888107912285 | epot = -88.115999240573 | etot = -33.5644506332022 +134000 ekin = 27.9672923181963 | erot = 26.3214524159622 | epot = -87.8531953671591 | etot = -33.5644506330005 +135000 ekin = 28.2641150379083 | erot = 25.8141340320102 | epot = -87.6426997025991 | etot = -33.5644506326806 +136000 ekin = 28.5509978141388 | erot = 25.3673179322113 | epot = -87.4827663786189 | etot = -33.5644506322688 +137000 ekin = 28.825915909221 | erot = 24.9801644637638 | epot = -87.3705310053152 | etot = -33.5644506323304 +138000 ekin = 29.0842610649339 | erot = 24.6492546073933 | epot = -87.2979663044158 | etot = -33.5644506320886 +139000 ekin = 29.3272222877258 | erot = 24.3700782380065 | epot = -87.2617511574337 | etot = -33.5644506317014 +140000 ekin = 29.5579798491516 | erot = 24.1376580585779 | epot = -87.2600885391681 | etot = -33.5644506314386 +141000 ekin = 29.7799846346249 | erot = 23.9462429930569 | epot = -87.2906782589382 | etot = -33.5644506312564 +142000 ekin = 29.9959841884915 | erot = 23.7899704636026 | epot = -87.3504052833039 | etot = -33.5644506312098 +143000 ekin = 30.2070349127784 | erot = 23.6632996950641 | epot = -87.4347852391688 | etot = -33.5644506313262 +144000 ekin = 30.4118840029093 | erot = 23.5613798569338 | epot = -87.5377144914396 | etot = -33.5644506315964 +145000 ekin = 30.6068456872279 | erot = 23.4803656669067 | epot = -87.6516619861204 | etot = -33.5644506319858 +146000 ekin = 30.7861230778205 | erot = 23.4176420010718 | epot = -87.7682157113363 | etot = -33.564450632444 +147000 ekin = 30.9424364770385 | erot = 23.3719366394227 | epot = -87.8788237493778 | etot = -33.5644506329166 +148000 ekin = 31.0677916134912 | erot = 23.3433216080134 | epot = -87.9755638548586 | etot = -33.564450633354 +149000 ekin = 31.1542520331539 | erot = 23.3331254537123 | epot = -88.0518281205811 | etot = -33.5644506337149 +150000 ekin = 31.1946418128177 | erot = 23.3437996409507 | epot = -88.1028920877325 | etot = -33.5644506339642 +151000 ekin = 31.1838063839322 | erot = 23.3785936220168 | epot = -88.1268506397958 | etot = -33.5644506338469 +152000 ekin = 31.1202290278299 | erot = 23.4412183836703 | epot = -88.125898045246 | etot = -33.5644506337458 +153000 ekin = 31.0032553217637 | erot = 23.5372189789008 | epot = -88.1049249338467 | etot = -33.5644506331823 +154000 ekin = 30.8354559406746 | erot = 23.6729952126947 | epot = -88.072901786295 | etot = -33.5644506329257 +155000 ekin = 30.6186135870526 | erot = 23.8551009557647 | epot = -88.0381651751689 | etot = -33.5644506323515 +156000 ekin = 30.3571457582588 | erot = 24.0914721103742 | epot = -88.0130685002276 | etot = -33.5644506315946 +157000 ekin = 30.0574108500346 | erot = 24.3907046676056 | epot = -88.0125661484805 | etot = -33.5644506308403 +158000 ekin = 29.725675692331 | erot = 24.7625567196346 | epot = -88.0526830421764 | etot = -33.5644506302108 +159000 ekin = 29.3667041507893 | erot = 25.2124449846207 | epot = -88.1435997656297 | etot = -33.5644506302196 +160000 ekin = 28.9829375848235 | erot = 25.7406189361246 | epot = -88.2880071520098 | etot = -33.5644506310616 +161000 ekin = 28.5708031098605 | erot = 26.3449808633556 | epot = -88.4802346049489 | etot = -33.5644506317328 +162000 ekin = 28.1278607476035 | erot = 27.0188065006218 | epot = -88.7111178809852 | etot = -33.5644506327599 +163000 ekin = 27.6515523776407 | erot = 27.7508923428456 | epot = -88.9668953542076 | etot = -33.5644506337213 +164000 ekin = 27.1398166575402 | erot = 28.5265897115496 | epot = -89.2308570046128 | etot = -33.5644506355231 +165000 ekin = 26.5901801294065 | erot = 29.3236809534458 | epot = -89.478311720126 | etot = -33.5644506372737 +166000 ekin = 26.0027550423919 | erot = 30.1148491025849 | epot = -89.6820547838262 | etot = -33.5644506388494 +167000 ekin = 25.3815734826352 | erot = 30.8714146428653 | epot = -89.8174387656332 | etot = -33.5644506401327 +168000 ekin = 24.7338280126162 | erot = 31.5656853660149 | epot = -89.8639640196475 | etot = -33.5644506410165 +169000 ekin = 24.0691061638267 | erot = 32.1733410341194 | epot = -89.8068978394102 | etot = -33.5644506414641 +170000 ekin = 23.3986380903836 | erot = 32.6761770397884 | epot = -89.6392657713668 | etot = -33.5644506411948 +171000 ekin = 22.7350947047584 | erot = 33.0649339609198 | epot = -89.3644793058835 | etot = -33.5644506402053 +172000 ekin = 22.0927595064379 | erot = 33.3397459263013 | epot = -88.9969560711893 | etot = -33.5644506384501 +173000 ekin = 21.4881436133187 | erot = 33.5098602953101 | epot = -88.5624545444277 | etot = -33.5644506357989 +174000 ekin = 20.9424106184102 | erot = 33.5950638981363 | epot = -88.1019251458272 | etot = -33.5644506292807 +175000 ekin = 20.4887725385275 | erot = 33.6332952588425 | epot = -87.6865184248803 | etot = -33.5644506275103 +176000 ekin = 20.1459992745671 | erot = 33.6413286939806 | epot = -87.3517785947221 | etot = -33.5644506261744 +177000 ekin = 19.9273952403454 | erot = 33.6264319072445 | epot = -87.1182777732156 | etot = -33.5644506256257 +178000 ekin = 19.84052681153 | erot = 33.5862782738547 | epot = -86.9912557125122 | etot = -33.5644506271275 +179000 ekin = 19.8828425829422 | erot = 33.5043404166422 | epot = -86.9516336276486 | etot = -33.5644506280643 +180000 ekin = 20.0524881206256 | erot = 33.3671042345402 | epot = -86.9840429849155 | etot = -33.5644506297498 +181000 ekin = 20.3414841297343 | erot = 33.1581782006442 | epot = -87.0641129622508 | etot = -33.5644506318723 +182000 ekin = 20.7352057198233 | erot = 32.8612622822509 | epot = -87.1609186361483 | etot = -33.5644506340741 +183000 ekin = 21.2137106223656 | erot = 32.4647477949401 | epot = -87.2429090532129 | etot = -33.5644506359073 +184000 ekin = 21.753758772068 | erot = 31.9655803613331 | epot = -87.2837897705988 | etot = -33.5644506371977 +185000 ekin = 22.3286746031905 | erot = 31.370802203917 | epot = -87.2639274448021 | etot = -33.5644506376946 +186000 ekin = 22.9115100132914 | erot = 30.6990331536457 | epot = -87.1749938042645 | etot = -33.5644506373275 +187000 ekin = 23.4775030152646 | erot = 29.9792070479746 | epot = -87.0211606994591 | etot = -33.5644506362199 +188000 ekin = 24.0059463479979 | erot = 29.2469949106376 | epot = -86.8173918933481 | etot = -33.5644506347127 +189000 ekin = 24.4809955944256 | erot = 28.5392131436686 | epot = -86.5846593713985 | etot = -33.5644506333043 +190000 ekin = 24.8911658073154 | erot = 27.8871249849478 | epot = -86.3427414248055 | etot = -33.5644506325423 +191000 ekin = 25.2275609419593 | erot = 27.3101259966561 | epot = -86.1021375715933 | etot = -33.5644506329779 +192000 ekin = 25.4831011426815 | erot = 26.8121375634353 | epot = -85.8596893403699 | etot = -33.564450634253 +193000 ekin = 25.2930335715005 | erot = 26.6410891958414 | epot = -85.4985734034485 | etot = -33.5644506361066 +194000 ekin = 25.0352601614032 | erot = 26.6525265483622 | epot = -85.2522373921937 | etot = -33.5644506824282 +195000 ekin = 25.0363508840855 | erot = 26.2378500699517 | epot = -84.8386516236489 | etot = -33.5644506696116 +196000 ekin = 24.9648942549692 | erot = 25.78683024187 | epot = -84.3161751669041 | etot = -33.5644506700649 +197000 ekin = 24.820085073243 | erot = 25.3002719383723 | epot = -83.684807680623 | etot = -33.5644506690076 +198000 ekin = 24.617288458851 | erot = 24.7762496503728 | epot = -82.9579887758224 | etot = -33.5644506665986 +199000 ekin = 24.377048383026 | erot = 24.2259949153754 | epot = -82.1674939619447 | etot = -33.5644506635433 +200000 ekin = 24.1224360020296 | erot = 23.6691820640811 | epot = -81.3560687261525 | etot = -33.5644506600419 +201000 ekin = 23.8775516468454 | erot = 23.1291743985682 | epot = -80.5711767022417 | etot = -33.5644506568281 +202000 ekin = 23.6646103059715 | erot = 22.6276096876224 | epot = -79.8566706478819 | etot = -33.5644506542881 +203000 ekin = 23.5017139925529 | erot = 22.1809863327317 | epot = -79.2471509779019 | etot = -33.5644506526173 +204000 ekin = 23.4012931943585 | erot = 21.7992926193315 | epot = -78.7650364652111 | etot = -33.5644506515211 +205000 ekin = 23.3698442687714 | erot = 21.4883950765849 | epot = -78.4226899967129 | etot = -33.5644506513567 +206000 ekin = 23.4080277663789 | erot = 21.2503388252137 | epot = -78.2228172433636 | etot = -33.5644506517709 +207000 ekin = 23.510672424487 | erot = 21.0828853352428 | epot = -78.1580084122739 | etot = -33.564450652544 +208000 ekin = 23.6683534180495 | erot = 20.982792192542 | epot = -78.2155962640683 | etot = -33.5644506534769 +209000 ekin = 23.8319531636201 | erot = 20.8686960092813 | epot = -78.2650998050279 | etot = -33.5644506321265 +210000 ekin = 24.1634900876329 | erot = 20.8246815259854 | epot = -78.5526222834702 | etot = -33.5644506698519 +211000 ekin = 24.4545474928994 | erot = 20.8320949387436 | epot = -78.851093093408 | etot = -33.564450661765 +212000 ekin = 24.7210588846791 | erot = 20.8889178093565 | epot = -79.1744273565292 | etot = -33.5644506624935 +213000 ekin = 24.9762555918523 | erot = 20.9956570670851 | epot = -79.5363633251146 | etot = -33.5644506661772 +214000 ekin = 25.205483004635 | erot = 21.1345527593194 | epot = -79.904486430984 | etot = -33.5644506670296 +215000 ekin = 25.4055444850383 | erot = 21.2948000239929 | epot = -80.2647951765804 | etot = -33.5644506675491 +216000 ekin = 25.5773395549964 | erot = 21.4659469017795 | epot = -80.6077371248515 | etot = -33.5644506680756 +217000 ekin = 25.7224226233962 | erot = 21.6383314527683 | epot = -80.925204744665 | etot = -33.5644506685004 +218000 ekin = 25.8456307141035 | erot = 21.7996006617643 | epot = -81.2096820449061 | etot = -33.5644506690382 +219000 ekin = 25.952452354154 | erot = 21.9358336225146 | epot = -81.4527366463123 | etot = -33.5644506696437 +220000 ekin = 26.0480501371105 | erot = 22.0331400323315 | epot = -81.6456408394103 | etot = -33.5644506699683 +221000 ekin = 26.1377559920962 | erot = 22.0801399062532 | epot = -81.7823465685503 | etot = -33.5644506702008 +222000 ekin = 26.2262421156876 | erot = 22.0692633440645 | epot = -81.8599561297652 | etot = -33.5644506700131 +223000 ekin = 26.3184403630104 | erot = 21.9982474658179 | epot = -81.8811384982303 | etot = -33.564450669402 +224000 ekin = 26.4171271373366 | erot = 21.8710288815827 | epot = -81.8526066880995 | etot = -33.5644506691801 +225000 ekin = 26.5225389104573 | erot = 21.6965423523224 | epot = -81.7835319309186 | etot = -33.5644506681389 +226000 ekin = 26.7157923548661 | erot = 21.3119214437974 | epot = -81.5921644821821 | etot = -33.5644506835186 +227000 ekin = 27.2484396437667 | erot = 20.6374955150002 | epot = -81.4503858460625 | etot = -33.5644506872956 +228000 ekin = 27.5078528971351 | erot = 20.2748179574298 | epot = -81.3471215226841 | etot = -33.5644506681192 +229000 ekin = 27.631283055081 | erot = 19.9858964954828 | epot = -81.1816302175522 | etot = -33.5644506669884 +230000 ekin = 27.7676058404106 | erot = 19.7189438600699 | epot = -81.0510003675314 | etot = -33.5644506670509 +231000 ekin = 27.917189899564 | erot = 19.4851196432342 | epot = -80.9667602108556 | etot = -33.5644506680573 +232000 ekin = 28.075807909483 | erot = 19.2892055600532 | epot = -80.9294641380291 | etot = -33.5644506684929 +233000 ekin = 28.2354888581566 | erot = 19.1284398309955 | epot = -80.9283793559269 | etot = -33.5644506667748 +234000 ekin = 28.3953039485291 | erot = 19.0132859353528 | epot = -80.973040551359 | etot = -33.564450667477 +235000 ekin = 28.5569493494324 | erot = 18.9585387746561 | epot = -81.0799387921139 | etot = -33.5644506680254 +236000 ekin = 28.7166448189416 | erot = 18.9671002034007 | epot = -81.2481956904871 | etot = -33.5644506681447 +237000 ekin = 28.872502381955 | erot = 19.0433381874402 | epot = -81.4802912373653 | etot = -33.5644506679701 +238000 ekin = 29.0257746255756 | erot = 19.1916941122086 | epot = -81.7819194053224 | etot = -33.5644506675381 +239000 ekin = 29.1795842186668 | erot = 19.4168064167523 | epot = -82.1608413028715 | etot = -33.5644506674523 +240000 ekin = 29.3337146101792 | erot = 19.7090725309346 | epot = -82.6072378097604 | etot = -33.5644506686467 +241000 ekin = 29.4868078966917 | erot = 20.0596352267871 | epot = -83.1108937927889 | etot = -33.5644506693101 +242000 ekin = 29.6351003169272 | erot = 20.4605457842645 | epot = -83.6600967716849 | etot = -33.5644506704932 +243000 ekin = 29.8921802425096 | erot = 20.6958964400126 | epot = -84.1525273495103 | etot = -33.564450666988 +244000 ekin = 30.2594419587612 | erot = 20.9649617308285 | epot = -84.788854393917 | etot = -33.5644507043273 +245000 ekin = 30.3074620328552 | erot = 21.3089995007004 | epot = -85.1809122847552 | etot = -33.5644507511996 +246000 ekin = 30.6998172933386 | erot = 21.0861202554748 | epot = -85.3503880690327 | etot = -33.5644505202193 +247000 ekin = 31.265212405902 | erot = 21.7433599271637 | epot = -86.5730230769931 | etot = -33.5644507439274 +248000 ekin = 31.2039013197071 | erot = 22.3578318777868 | epot = -87.1261839419724 | etot = -33.5644507444785 +249000 ekin = 31.0628965882674 | erot = 22.9361503364564 | epot = -87.563497668308 | etot = -33.5644507435842 +250000 ekin = 30.8544219835531 | erot = 23.4738999845616 | epot = -87.8927727106375 | etot = -33.5644507425228 +251000 ekin = 30.5979929542296 | erot = 23.9732495372637 | epot = -88.1356932312788 | etot = -33.5644507397854 +252000 ekin = 30.3186084933056 | erot = 24.4470234326924 | epot = -88.3300826628224 | etot = -33.5644507368245 +253000 ekin = 30.041632868323 | erot = 24.9117142614227 | epot = -88.5177978639943 | etot = -33.5644507342486 +254000 ekin = 29.6651322242815 | erot = 25.3352238224839 | epot = -88.5648072260565 | etot = -33.5644511792912 +255000 ekin = 27.9972596305184 | erot = 25.343644566417 | epot = -86.9053550134241 | etot = -33.5644508164887 +256000 ekin = 27.4480536506913 | erot = 26.2038023386853 | epot = -87.216306790649 | etot = -33.5644508012725 +257000 ekin = 28.5107044680624 | erot = 27.5793602337782 | epot = -89.6545158780358 | etot = -33.5644511761952 +258000 ekin = 28.9485040029259 | erot = 27.9141399630899 | epot = -90.4270947739431 | etot = -33.5644508079274 +259000 ekin = 29.1923898091059 | erot = 28.2760336628035 | epot = -91.0328742825817 | etot = -33.5644508106723 +260000 ekin = 29.442065950707 | erot = 28.6795119902558 | epot = -91.6860287570451 | etot = -33.5644508160824 +261000 ekin = 29.6845039883856 | erot = 29.1068404636931 | epot = -92.3557952701953 | etot = -33.5644508181166 +262000 ekin = 29.8834680797666 | erot = 29.5461970802723 | epot = -92.9941159814128 | etot = -33.5644508213739 +263000 ekin = 30.015935190767 | erot = 29.964909738063 | epot = -93.545295753821 | etot = -33.5644508249909 +264000 ekin = 30.0524877647281 | erot = 30.3384906869061 | epot = -93.9554292801698 | etot = -33.5644508285355 +265000 ekin = 29.9659450397407 | erot = 30.6431999052832 | epot = -94.1735957766809 | etot = -33.564450831657 +266000 ekin = 29.7355380957518 | erot = 30.8554934502802 | epot = -94.1554823800682 | etot = -33.5644508340362 +267000 ekin = 29.350217253177 | erot = 30.9531552650149 | epot = -93.8678233536528 | etot = -33.564450835461 +268000 ekin = 28.8109215600445 | erot = 30.9159121160384 | epot = -93.2912845119314 | etot = -33.5644508358484 +269000 ekin = 28.131229902636 | erot = 30.7258800106364 | epot = -92.4215607498827 | etot = -33.5644508366102 +270000 ekin = 27.3365120331628 | erot = 30.3685462542785 | epot = -91.26950914197 | etot = -33.5644508545286 +271000 ekin = 26.4621552466787 | erot = 29.8348321072734 | epot = -89.8614382055512 | etot = -33.5644508515991 +272000 ekin = 25.5514537841055 | erot = 29.123871510934 | epot = -88.2397761425329 | etot = -33.5644508474934 +273000 ekin = 24.6528090193024 | erot = 28.2453291639207 | epot = -86.4625890256565 | etot = -33.5644508424334 +274000 ekin = 23.8212346502742 | erot = 27.2200000603037 | epot = -84.6056855414942 | etot = -33.5644508309163 +275000 ekin = 22.9729777889705 | erot = 26.0804823635512 | epot = -82.6179111121121 | etot = -33.5644509595905 +276000 ekin = 22.0549791971374 | erot = 24.8883860441513 | epot = -80.5078160553758 | etot = -33.5644508140871 +277000 ekin = 22.291845448694 | erot = 23.6844629884807 | epot = -79.540759443928 | etot = -33.5644510067533 +278000 ekin = 22.2933944834771 | erot = 22.3796695906392 | epot = -78.2375149019929 | etot = -33.5644508278766 +279000 ekin = 22.3659748250016 | erot = 21.1183819743967 | epot = -77.0488076287097 | etot = -33.5644508293114 +280000 ekin = 22.5183002078625 | erot = 19.9334324614308 | epot = -76.0161834966431 | etot = -33.5644508273498 +281000 ekin = 22.7529481191411 | erot = 18.8478601493348 | epot = -75.1652590940351 | etot = -33.5644508255591 +282000 ekin = 23.0795879184867 | erot = 17.8776966475211 | epot = -74.5217353872447 | etot = -33.564450821237 +283000 ekin = 23.5210121271307 | erot = 17.0345324476566 | epot = -74.1199953957228 | etot = -33.5644508209355 +284000 ekin = 24.07992475589 | erot = 16.3233784658841 | epot = -73.9677540517476 | etot = -33.5644508299736 +285000 ekin = 24.7785446246423 | erot = 15.7478244913642 | epot = -74.0908199422233 | etot = -33.5644508262167 +286000 ekin = 25.636838734536 | erot = 15.3047487827835 | epot = -74.5060383422483 | etot = -33.5644508249288 +287000 ekin = 26.6214548224706 | erot = 14.9922504829288 | epot = -75.1781561308958 | etot = -33.5644508254964 +288000 ekin = 27.7267158888572 | erot = 14.8012865017013 | epot = -76.0924532218297 | etot = -33.5644508312711 +289000 ekin = 28.8920167227279 | erot = 14.7169892845691 | epot = -77.1734568439386 | etot = -33.5644508366416 +290000 ekin = 30.0553666648387 | erot = 14.7251675417572 | epot = -78.3449850482589 | etot = -33.5644508416631 +291000 ekin = 31.1595769632387 | erot = 14.811929120259 | epot = -79.5359569290839 | etot = -33.5644508455862 +292000 ekin = 32.1608216689813 | erot = 14.9640713088845 | epot = -80.6893438261509 | etot = -33.564450848285 +293000 ekin = 33.0319319380177 | erot = 15.168173905447 | epot = -81.7645566935966 | etot = -33.5644508501319 +294000 ekin = 33.7599421346976 | erot = 15.4088106779812 | epot = -82.7332036642767 | etot = -33.5644508515979 +295000 ekin = 34.3413485939712 | erot = 15.667394334235 | epot = -83.5731937811218 | etot = -33.5644508529156 +296000 ekin = 34.7782829446776 | erot = 15.9229210434175 | epot = -84.26565484209 | etot = -33.5644508539949 +297000 ekin = 35.0767101392392 | erot = 16.1546669536439 | epot = -84.7958279474754 | etot = -33.5644508545923 +298000 ekin = 35.2457989813493 | erot = 16.3457320030339 | epot = -85.1559818389166 | etot = -33.5644508545334 +299000 ekin = 35.2970066855207 | erot = 16.4859983979522 | epot = -85.347455937312 | etot = -33.564450853839 +300000 ekin = 35.2422237261662 | erot = 16.5735941681655 | epot = -85.3802687470049 | etot = -33.5644508526733 +301000 ekin = 35.0916597610801 | erot = 16.6147820199824 | epot = -85.2708926322694 | etot = -33.5644508512069 +302000 ekin = 34.8528128910573 | erot = 16.6227287108408 | epot = -85.0399924514116 | etot = -33.5644508495135 +303000 ekin = 34.5312597670619 | erot = 16.6156181966414 | epot = -84.7113288113064 | etot = -33.5644508476031 +304000 ekin = 34.1313674341479 | erot = 16.6227567332271 | epot = -84.3185750111593 | etot = -33.5644508437843 +305000 ekin = 33.6571822643538 | erot = 16.6720234605616 | epot = -83.8936565670797 | etot = -33.5644508421643 +306000 ekin = 33.1151986332185 | erot = 16.7769746117161 | epot = -83.4566240858681 | etot = -33.5644508409335 +307000 ekin = 32.5134330702932 | erot = 16.9437629167783 | epot = -83.02164682739 | etot = -33.5644508403184 +308000 ekin = 31.8601474906921 | erot = 17.1694637372502 | epot = -82.5940620683754 | etot = -33.564450840433 +309000 ekin = 31.1628016434689 | erot = 17.4420089824522 | epot = -82.169261466886 | etot = -33.564450840965 +310000 ekin = 30.4284939703374 | erot = 17.7430091431839 | epot = -81.7359539560138 | etot = -33.5644508424925 +311000 ekin = 29.6636970637345 | erot = 18.0450727084457 | epot = -81.2732206157263 | etot = -33.5644508435461 +312000 ekin = 28.8763119838581 | erot = 18.3211026916569 | epot = -80.7618655199121 | etot = -33.5644508443971 +313000 ekin = 28.0757317032389 | erot = 18.5482322978723 | epot = -80.18841484566 | etot = -33.5644508445488 +314000 ekin = 27.2754576015478 | erot = 18.7102692133214 | epot = -79.5501776586848 | etot = -33.5644508438156 +315000 ekin = 26.492751287582 | erot = 18.8002978243514 | epot = -78.8574999542526 | etot = -33.5644508423192 +316000 ekin = 25.7476825207451 | erot = 18.8201859998617 | epot = -78.1323193609057 | etot = -33.5644508402989 +317000 ekin = 25.061490505917 | erot = 18.7788964667389 | epot = -77.4048378106934 | etot = -33.5644508380374 +318000 ekin = 24.4546904069621 | erot = 18.6903703700711 | epot = -76.70951161281 | etot = -33.5644508357768 +319000 ekin = 23.9454326767099 | erot = 18.5716676910327 | epot = -76.0815512014053 | etot = -33.5644508336627 +320000 ekin = 23.5484361619436 | erot = 18.4417359442066 | epot = -75.5546229378898 | etot = -33.5644508317396 +321000 ekin = 23.2745454667293 | erot = 18.3209670206422 | epot = -75.1599633173638 | etot = -33.5644508299923 +322000 ekin = 23.1307065451601 | erot = 18.2311244117378 | epot = -74.9262817853413 | etot = -33.5644508284434 +323000 ekin = 23.1199305196705 | erot = 18.1948729379475 | epot = -74.8792542848651 | etot = -33.5644508272471 +324000 ekin = 23.2402241372721 | erot = 18.2346442881315 | epot = -75.0393192521543 | etot = -33.5644508267507 +325000 ekin = 23.4710021373605 | erot = 18.3668956955574 | epot = -75.4023486642627 | etot = -33.5644508313448 +326000 ekin = 23.7795455091373 | erot = 18.5932769387736 | epot = -75.9372732824513 | etot = -33.5644508345405 +327000 ekin = 24.1343713309104 | erot = 18.9009306660405 | epot = -76.5997528364855 | etot = -33.5644508395347 +328000 ekin = 24.4953646019651 | erot = 19.2611055951325 | epot = -77.3209210429526 | etot = -33.564450845855 +329000 ekin = 24.8184483225885 | erot = 19.6309716495633 | epot = -78.0138708245784 | etot = -33.5644508524265 +330000 ekin = 25.064815357625 | erot = 19.9600875040515 | epot = -78.5893537191764 | etot = -33.5644508574999 +331000 ekin = 25.210138372085 | erot = 20.2008919381964 | epot = -78.9754811706065 | etot = -33.5644508603252 +332000 ekin = 25.2457706637465 | erot = 20.3248269292201 | epot = -79.1350484525863 | etot = -33.5644508596197 +333000 ekin = 25.1861890028038 | erot = 20.3296166390246 | epot = -79.0802564973891 | etot = -33.5644508555607 +334000 ekin = 25.0662190978875 | erot = 20.2399843242263 | epot = -78.8706542713047 | etot = -33.5644508491909 +335000 ekin = 24.9333683334916 | erot = 20.10098162188 | epot = -78.5988007973609 | etot = -33.5644508419894 +336000 ekin = 24.838111457398 | erot = 19.9670256543986 | epot = -78.3695879471494 | etot = -33.5644508353528 +337000 ekin = 24.8247545149941 | erot = 19.8908557634947 | epot = -78.2800611092981 | etot = -33.5644508308092 +338000 ekin = 24.9246805340852 | erot = 19.9088859975653 | epot = -78.3980173596517 | etot = -33.5644508280012 +339000 ekin = 25.1522743468773 | erot = 20.043365846553 | epot = -78.7600910207995 | etot = -33.5644508273693 +340000 ekin = 25.5040328013693 | erot = 20.306324357249 | epot = -79.3748079873049 | etot = -33.5644508286866 +341000 ekin = 25.9593882031618 | erot = 20.6972938179444 | epot = -80.2211328525995 | etot = -33.5644508314932 +342000 ekin = 26.4842114254738 | erot = 21.2060406180888 | epot = -81.2547028788679 | etot = -33.5644508353053 +343000 ekin = 27.0356929912357 | erot = 21.815327972342 | epot = -82.4154718031651 | etot = -33.5644508395875 +344000 ekin = 27.5676973344761 | erot = 22.5033872894512 | epot = -83.6355354677601 | etot = -33.5644508438328 +345000 ekin = 28.0359749646807 | erot = 23.2463366467675 | epot = -84.8467624590903 | etot = -33.5644508476421 +346000 ekin = 28.4026013552871 | erot = 24.0201112992161 | epot = -85.9871635052192 | etot = -33.564450850716 +347000 ekin = 28.6398915194528 | erot = 24.8020103746231 | epot = -87.0063527467572 | etot = -33.5644508526813 +348000 ekin = 28.7326075377482 | erot = 25.5714490942921 | epot = -87.8685074860267 | etot = -33.5644508539863 +349000 ekin = 28.6752584344036 | erot = 26.3100180841384 | epot = -88.549727373061 | etot = -33.564450854519 +350000 ekin = 28.4730637357079 | erot = 27.0009502159031 | epot = -89.038464806185 | etot = -33.564450854574 +351000 ekin = 28.1395378484453 | erot = 27.6270646736909 | epot = -89.3310533767997 | etot = -33.5644508546635 +352000 ekin = 27.692958073856 | erot = 28.1676652362281 | epot = -89.4250741653402 | etot = -33.5644508552561 +353000 ekin = 27.1526950366525 | erot = 28.5958100264823 | epot = -89.3129559196985 | etot = -33.5644508565636 +354000 ekin = 26.5365141387121 | erot = 28.8781341171817 | epot = -88.9790991141991 | etot = -33.5644508583052 +355000 ekin = 25.8598799836129 | erot = 28.9793031096872 | epot = -88.4036339528938 | etot = -33.5644508595937 +356000 ekin = 25.1375717946229 | erot = 28.8722956885124 | epot = -87.5743183424417 | etot = -33.5644508593064 +357000 ekin = 24.3868741548633 | erot = 28.5495289601074 | epot = -86.5008539716514 | etot = -33.5644508566807 +358000 ekin = 23.6300778926751 | erot = 28.0297879776407 | epot = -85.2243167221727 | etot = -33.5644508518569 +359000 ekin = 22.8939201469052 | erot = 27.355677035979 | epot = -83.8140480288444 | etot = -33.5644508459602 +360000 ekin = 22.206578007299 | erot = 26.5834479666855 | epot = -82.3544768140201 | etot = -33.5644508400356 +361000 ekin = 21.5986345635157 | erot = 25.7744654426823 | epot = -80.9375508370781 | etot = -33.5644508308802 +362000 ekin = 21.1083260621075 | erot = 24.989507840829 | epot = -79.6622847317925 | etot = -33.564450828856 +363000 ekin = 20.7375100619836 | erot = 24.2576398932737 | epot = -78.5596007834521 | etot = -33.5644508281948 +364000 ekin = 20.476003367975 | erot = 23.5946470163905 | epot = -77.635101212758 | etot = -33.5644508283926 +365000 ekin = 20.3079089893725 | erot = 23.009513896542 | epot = -76.8818737148766 | etot = -33.5644508289621 +366000 ekin = 20.2147979335995 | erot = 22.508371935773 | epot = -76.2876206988782 | etot = -33.5644508295058 +367000 ekin = 20.1786185360397 | erot = 22.0973297018217 | epot = -75.8403990676851 | etot = -33.5644508298237 +368000 ekin = 20.1837486799222 | erot = 21.7835270635243 | epot = -75.5317265733032 | etot = -33.5644508298567 +369000 ekin = 20.2182310118282 | erot = 21.574738818764 | epot = -75.3574206602716 | etot = -33.5644508296795 +370000 ekin = 20.2742556079065 | erot = 21.4781104693876 | epot = -75.3168169068296 | etot = -33.5644508295354 +371000 ekin = 20.3477066126427 | erot = 21.4982876398118 | epot = -75.4104450815928 | etot = -33.5644508291383 +372000 ekin = 20.4391769085492 | erot = 21.6370751258624 | epot = -75.6407028633193 | etot = -33.5644508289077 +373000 ekin = 20.5523906693865 | erot = 21.8921389377599 | epot = -76.0089804360328 | etot = -33.5644508288864 +374000 ekin = 20.6947607298497 | erot = 22.2561865203504 | epot = -76.5153980788613 | etot = -33.5644508286612 +375000 ekin = 20.8734352289465 | erot = 22.7176361068345 | epot = -77.1555221652783 | etot = -33.5644508294973 +376000 ekin = 21.089493504449 | erot = 23.2620769848747 | epot = -77.9160213199094 | etot = -33.5644508305857 +377000 ekin = 21.3446674636834 | erot = 23.8720082855239 | epot = -78.7811265807323 | etot = -33.5644508315251 +378000 ekin = 21.64248542288 | erot = 24.5275644040167 | epot = -79.7345006597438 | etot = -33.5644508328471 +379000 ekin = 21.9906215820674 | erot = 25.2058289791334 | epot = -80.760901395464 | etot = -33.5644508342632 +380000 ekin = 22.3975872844685 | erot = 25.8799316875408 | epot = -81.8419698098752 | etot = -33.5644508378659 +381000 ekin = 22.8474625363943 | erot = 26.5196756829191 | epot = -82.9315890607488 | etot = -33.5644508414354 +382000 ekin = 23.3214968284424 | erot = 27.0935868814443 | epot = -83.9795345552253 | etot = -33.5644508453386 +383000 ekin = 23.7989486472446 | erot = 27.5682880226977 | epot = -84.9316875190629 | etot = -33.5644508491206 +384000 ekin = 24.2602946690265 | erot = 27.9101784190738 | epot = -85.7349239404018 | etot = -33.5644508523015 +385000 ekin = 24.6909701694311 | erot = 28.0892515731128 | epot = -86.3446725966466 | etot = -33.5644508541027 +386000 ekin = 25.0758089633983 | erot = 28.0812872789257 | epot = -86.7215471012156 | etot = -33.5644508588916 +387000 ekin = 25.3886917944075 | erot = 27.8683599140167 | epot = -86.8215025662873 | etot = -33.5644508578631 +388000 ekin = 25.6321888108903 | erot = 27.4567876604955 | epot = -86.6534273266304 | etot = -33.5644508552446 +389000 ekin = 25.8173007945516 | erot = 26.8690369422729 | epot = -86.2507885889323 | etot = -33.5644508521078 +390000 ekin = 25.9562629244357 | erot = 26.1386991559259 | epot = -85.6594129285287 | etot = -33.5644508481671 +391000 ekin = 26.0625510048269 | erot = 25.3050096521924 | epot = -84.9320115015289 | etot = -33.5644508445096 +392000 ekin = 26.1477279258622 | erot = 24.4077754077168 | epot = -84.1199541750021 | etot = -33.5644508414231 +393000 ekin = 26.2207009126332 | erot = 23.4862823971765 | epot = -83.2714341487272 | etot = -33.5644508389175 +394000 ekin = 26.2880235523287 | erot = 22.5776047859249 | epot = -82.4300791763575 | etot = -33.5644508381039 +395000 ekin = 26.3461327830984 | erot = 21.6992206106144 | epot = -81.6098042311068 | etot = -33.564450837394 +396000 ekin = 26.3925769143903 | erot = 20.8648963380663 | epot = -80.8219240890407 | etot = -33.5644508365841 +397000 ekin = 26.428035758933 | erot = 20.0875980485209 | epot = -80.0800846430096 | etot = -33.5644508355556 +398000 ekin = 26.456826416021 | erot = 19.3805747697538 | epot = -79.4018520200386 | etot = -33.5644508342638 +399000 ekin = 26.486391084066 | erot = 18.7576183807505 | epot = -78.8084602983018 | etot = -33.5644508334853 +400000 ekin = 26.5240355653678 | erot = 18.2309165845048 | epot = -78.3194029820227 | etot = -33.5644508321501 +401000 ekin = 26.5785515874793 | erot = 17.8133011772033 | epot = -77.9563035960443 | etot = -33.5644508313617 +402000 ekin = 26.6553316875252 | erot = 17.514632436928 | epot = -77.734414956193 | etot = -33.5644508317398 +403000 ekin = 26.7508441445099 | erot = 17.3369800813554 | epot = -77.652275059838 | etot = -33.5644508339727 +404000 ekin = 26.847889984788 | erot = 17.2703664407998 | epot = -77.6827072638883 | etot = -33.5644508383005 +405000 ekin = 26.913648151536 | erot = 17.2906409832311 | epot = -77.7687399796104 | etot = -33.5644508448433 +406000 ekin = 26.902674398225 | erot = 17.3519919760325 | epot = -77.8191172252429 | etot = -33.5644508509854 +407000 ekin = 26.7697793194821 | erot = 17.4151352557073 | epot = -77.7493654299019 | etot = -33.5644508547125 +408000 ekin = 26.4852107134516 | erot = 17.4599310842078 | epot = -77.5095926523416 | etot = -33.5644508546822 +409000 ekin = 26.0447937750069 | erot = 17.489715636437 | epot = -77.0989602629569 | etot = -33.5644508515129 +410000 ekin = 25.4686689668068 | erot = 17.525308599665 | epot = -76.5584284134685 | etot = -33.5644508469967 +411000 ekin = 24.7901856107123 | erot = 17.5925678630378 | epot = -75.9472043167211 | etot = -33.5644508429709 +412000 ekin = 24.0429450725907 | erot = 17.7112262982761 | epot = -75.3186222112118 | etot = -33.5644508403449 +413000 ekin = 23.2530709445256 | erot = 17.8904894596477 | epot = -74.7080112432066 | etot = -33.5644508390334 +414000 ekin = 22.4380957573478 | erot = 18.1309089877695 | epot = -74.1334555836572 | etot = -33.5644508385398 +415000 ekin = 21.6095002976116 | erot = 18.4284521142751 | epot = -73.602403250255 | etot = -33.5644508383683 +416000 ekin = 20.7759703157875 | erot = 18.7780315269414 | epot = -73.1184526809263 | etot = -33.5644508381974 +417000 ekin = 19.9459219947443 | erot = 19.1754390641456 | epot = -72.6858118967654 | etot = -33.5644508378755 +418000 ekin = 19.1290603146812 | erot = 19.6178812354861 | epot = -72.3113923875162 | etot = -33.5644508373488 +419000 ekin = 18.337241174772 | erot = 20.1037315119174 | epot = -72.0054235233031 | etot = -33.5644508366137 +420000 ekin = 17.5848708568132 | erot = 20.6319495840779 | epot = -71.7812712766011 | etot = -33.56445083571 +421000 ekin = 16.8888669767983 | erot = 21.2012508779721 | epot = -71.654568689522 | etot = -33.5644508347516 +422000 ekin = 16.2680311854784 | erot = 21.8088345390476 | epot = -71.6413165584825 | etot = -33.5644508339565 +423000 ekin = 15.7416423467535 | erot = 22.4484657014465 | epot = -71.7545588818543 | etot = -33.5644508336543 +424000 ekin = 15.3271568811325 | erot = 23.1079611162026 | epot = -71.9995688315969 | etot = -33.5644508342617 +425000 ekin = 15.0370245443348 | erot = 23.7664993128454 | epot = -72.3679746933972 | etot = -33.564450836217 +426000 ekin = 14.8748792453187 | erot = 24.3924933231442 | epot = -72.8318234082976 | etot = -33.5644508398346 +427000 ekin = 14.832039809902 | erot = 24.9432466995696 | epot = -73.3397373544821 | etot = -33.5644508450105 +428000 ekin = 14.8863924965724 | erot = 25.3682827941945 | epot = -73.8191261416202 | etot = -33.5644508508533 +429000 ekin = 15.0062259695096 | erot = 25.6182665544711 | epot = -74.1889433796231 | etot = -33.5644508556425 +430000 ekin = 15.1595389321706 | erot = 25.6590201133014 | epot = -74.3830099029893 | etot = -33.5644508575173 +431000 ekin = 15.3249133699301 | erot = 25.4851984008896 | epot = -74.3745626264541 | etot = -33.5644508556344 +432000 ekin = 15.4974987577291 | erot = 25.1253113466907 | epot = -74.1872609551818 | etot = -33.564450850762 +433000 ekin = 15.6867402477113 | erot = 24.6339851579825 | epot = -73.8851762504141 | etot = -33.5644508447203 +434000 ekin = 15.9084789524794 | erot = 24.0759117528502 | epot = -73.5488415445721 | etot = -33.5644508392426 +435000 ekin = 16.1769022059295 | erot = 23.5103596607615 | epot = -73.2517127019844 | etot = -33.5644508352934 +436000 ekin = 16.4997173059121 | erot = 22.982276516596 | epot = -73.0464446556282 | etot = -33.5644508331201 +437000 ekin = 16.8769806267692 | erot = 22.5199344326914 | epot = -72.9613658918858 | etot = -33.5644508324252 +438000 ekin = 17.3021259571189 | erot = 22.1372453982692 | epot = -73.0038221882045 | etot = -33.5644508328165 +439000 ekin = 17.7637229038904 | erot = 21.8373393625555 | epot = -73.1655131003915 | etot = -33.5644508339456 +440000 ekin = 18.2471223979642 | erot = 21.6157595595105 | epot = -73.4273327930288 | etot = -33.5644508355542 +441000 ekin = 18.7357201395202 | erot = 21.4628710845264 | epot = -73.7630420615274 | etot = -33.5644508374808 +442000 ekin = 19.2118878212758 | erot = 21.3654515420967 | epot = -74.1417902029639 | etot = -33.5644508395913 +443000 ekin = 19.6577318124847 | erot = 21.3079015376766 | epot = -74.53008419193 | etot = -33.5644508417687 +444000 ekin = 20.0558238633514 | erot = 21.2733344148632 | epot = -74.8936091221088 | etot = -33.5644508438943 +445000 ekin = 20.3899893912765 | erot = 21.2445884062657 | epot = -75.1990286433742 | etot = -33.564450845832 +446000 ekin = 20.6461236044623 | erot = 21.2052857367731 | epot = -75.4158601887455 | etot = -33.5644508475101 +447000 ekin = 20.8131102288242 | erot = 21.1405154512163 | epot = -75.5180765281394 | etot = -33.5644508480989 +448000 ekin = 20.8836321566285 | erot = 21.0415726580739 | epot = -75.4896556637134 | etot = -33.564450849011 +449000 ekin = 20.8549766397521 | erot = 20.9006105485552 | epot = -75.3200380377527 | etot = -33.5644508494454 +450000 ekin = 20.7289995990038 | erot = 20.7094982244637 | epot = -75.0029486728388 | etot = -33.5644508493713 +451000 ekin = 20.5121237021944 | erot = 20.4634057687326 | epot = -74.5399803196977 | etot = -33.5644508487708 +452000 ekin = 20.2152499009175 | erot = 20.1611428754593 | epot = -73.9408436240171 | etot = -33.5644508476403 +453000 ekin = 19.8534700766569 | erot = 19.8054562088314 | epot = -73.2233771314871 | etot = -33.5644508459988 +454000 ekin = 19.4456214293028 | erot = 19.4031472753521 | epot = -72.4132195485558 | etot = -33.5644508439009 +455000 ekin = 19.013720522958 | erot = 18.9648723131976 | epot = -71.5430436775731 | etot = -33.5644508414174 +456000 ekin = 18.5823093301098 | erot = 18.5046119868785 | epot = -70.6513721556565 | etot = -33.5644508386682 +457000 ekin = 18.1775784950835 | erot = 18.0385547552667 | epot = -69.78058408621 | etot = -33.5644508358598 +458000 ekin = 17.8262193053526 | erot = 17.5834820270548 | epot = -68.9741521653779 | etot = -33.5644508329705 +459000 ekin = 17.5544328315452 | erot = 17.1574115033618 | epot = -68.2762951652654 | etot = -33.5644508303584 +460000 ekin = 17.3857834994296 | erot = 16.7769882364438 | epot = -67.7272225641225 | etot = -33.5644508282491 +461000 ekin = 17.3389537757626 | erot = 16.455973724737 | epot = -67.3593783273661 | etot = -33.5644508268665 +462000 ekin = 17.4254421541841 | erot = 16.2041333991817 | epot = -67.1940263797602 | etot = -33.5644508263943 +463000 ekin = 17.6475549838229 | erot = 16.0264214063364 | epot = -67.2384272171003 | etot = -33.564450826941 +464000 ekin = 17.9971528391881 | erot = 15.9226257283447 | epot = -67.4842293960243 | etot = -33.5644508284914 +465000 ekin = 18.4555654856042 | erot = 15.8876205732821 | epot = -67.9076368897882 | etot = -33.5644508309019 +466000 ekin = 18.994833816268 | erot = 15.9122553308001 | epot = -68.4715399809881 | etot = -33.56445083392 +467000 ekin = 19.5800987880665 | erot = 15.9847161184822 | epot = -69.1292657437925 | etot = -33.5644508372437 +468000 ekin = 20.1726645576357 | erot = 16.092033474867 | epot = -69.8291488730892 | etot = -33.5644508405865 +469000 ekin = 20.7331520539173 | erot = 16.2213910260308 | epot = -70.5189939236682 | etot = -33.5644508437201 +470000 ekin = 21.2242791251891 | erot = 16.3610502015494 | epot = -71.1497801732201 | etot = -33.5644508464816 +471000 ekin = 21.6130740295016 | erot = 16.5009517692281 | epot = -71.6784766474807 | etot = -33.5644508487511 +472000 ekin = 21.8725913830426 | erot = 16.6332178546314 | epot = -72.0702600880887 | etot = -33.5644508504148 +473000 ekin = 21.9833185471591 | erot = 16.7527436323979 | epot = -72.3005130309141 | etot = -33.5644508513571 +474000 ekin = 21.9344099206197 | erot = 16.8578720765084 | epot = -72.3567328486035 | etot = -33.5644508514753 +475000 ekin = 21.7247480854268 | erot = 16.9509439426178 | epot = -72.2401428787492 | etot = -33.5644508507046 +476000 ekin = 21.3637036554458 | erot = 17.0384540155613 | epot = -71.9666085200589 | etot = -33.5644508490518 +477000 ekin = 20.8713853163245 | erot = 17.1305938642667 | epot = -71.5664300271903 | etot = -33.5644508465991 +478000 ekin = 20.278105615873 | erot = 17.2401904856046 | epot = -71.0827469450555 | etot = -33.5644508435779 +479000 ekin = 19.6228148922665 | erot = 17.3807417056378 | epot = -70.568007438203 | etot = -33.5644508402987 +480000 ekin = 18.9501924820064 | erot = 17.5641098022629 | epot = -70.0787531214702 | etot = -33.5644508372009 +481000 ekin = 18.3063999207717 | erot = 17.7978626898958 | epot = -69.6687134454551 | etot = -33.5644508347876 +482000 ekin = 17.7338800308325 | erot = 18.0826185785594 | epot = -69.3809494429303 | etot = -33.5644508335384 +483000 ekin = 17.2661333869276 | erot = 18.4098565339483 | epot = -69.240440754661 | etot = -33.5644508337851 +484000 ekin = 16.9123469725788 | erot = 18.5839236849874 | epot = -69.0607216152016 | etot = -33.5644509576354 +485000 ekin = 17.2473052114824 | erot = 17.4463141951386 | epot = -68.2580700313457 | etot = -33.5644506247246 +486000 ekin = 18.3155143091698 | erot = 17.1832730976792 | epot = -69.0632384225994 | etot = -33.5644510157505 +487000 ekin = 18.1324826614411 | erot = 17.2801627137661 | epot = -68.97709615336 | etot = -33.5644507781527 +488000 ekin = 18.065066671032 | erot = 17.4264266856946 | epot = -69.0559441347504 | etot = -33.5644507780238 +489000 ekin = 18.1230207571896 | erot = 17.62013699274 | epot = -69.3076085290087 | etot = -33.5644507790791 +490000 ekin = 18.2959502060246 | erot = 17.8551924365762 | epot = -69.7155934233775 | etot = -33.5644507807768 +491000 ekin = 18.5602651979885 | erot = 18.1239992625185 | epot = -70.2487152439638 | etot = -33.5644507834568 +492000 ekin = 18.8855238698909 | erot = 18.4159985147992 | epot = -70.8659731703599 | etot = -33.5644507856698 +493000 ekin = 19.2395352565568 | erot = 18.728264479198 | epot = -71.5322505227183 | etot = -33.5644507869634 +494000 ekin = 19.5921246700955 | erot = 19.0689157919617 | epot = -72.2254912499723 | etot = -33.564450787915 +495000 ekin = 19.0728202093635 | erot = 18.9158482409358 | epot = -71.553118977483 | etot = -33.5644505271837 +496000 ekin = 19.8797920565295 | erot = 18.7380967908333 | epot = -72.1823393794609 | etot = -33.5644505320982 +497000 ekin = 21.3129327566087 | erot = 19.2208596910155 | epot = -74.0982428018017 | etot = -33.5644503541775 +498000 ekin = 21.3264694811286 | erot = 19.7980335585692 | epot = -74.6889533936585 | etot = -33.5644503539607 +499000 ekin = 21.2778907742156 | erot = 20.4793064458065 | epot = -75.3216475743002 | etot = -33.5644503542781 +500000 ekin = 21.1661916282903 | erot = 21.2581781223902 | epot = -75.988820105787 | etot = -33.5644503551065 +501000 ekin = 20.9926825375652 | erot = 22.1178388255783 | epot = -76.6749717195959 | etot = -33.5644503564525 +502000 ekin = 20.7610606941479 | erot = 23.0317414653473 | epot = -77.3572525175607 | etot = -33.5644503580655 +503000 ekin = 20.4798770188399 | erot = 23.9650377707536 | epot = -78.0093651497042 | etot = -33.5644503601106 +504000 ekin = 20.1546807719764 | erot = 24.8789199645846 | epot = -78.5980510989298 | etot = -33.5644503623688 +505000 ekin = 19.7897861052766 | erot = 25.7326258924132 | epot = -79.0868623624994 | etot = -33.5644503648096 +506000 ekin = 19.3875459003549 | erot = 26.4882337371013 | epot = -79.4402300038003 | etot = -33.564450366344 +507000 ekin = 18.9527707503713 | erot = 27.1161379584882 | epot = -79.6333590756734 | etot = -33.5644503668138 +508000 ekin = 18.4930541127617 | erot = 27.6003825990922 | epot = -79.6578870777478 | etot = -33.5644503658939 +509000 ekin = 18.0182547166152 | erot = 27.9414911095304 | epot = -79.5241961902308 | etot = -33.5644503640852 +510000 ekin = 17.5239659446583 | erot = 28.1499521523349 | epot = -79.2383684583427 | etot = -33.5644503613495 +511000 ekin = 17.0202767588224 | erot = 28.2490270330593 | epot = -78.8337541499512 | etot = -33.5644503580695 +512000 ekin = 16.5245718006517 | erot = 28.2698315419544 | epot = -78.3588536974674 | etot = -33.5644503548613 +513000 ekin = 16.0539184296555 | erot = 28.2435719405511 | epot = -77.8619407224233 | etot = -33.5644503522167 +514000 ekin = 15.6229539751463 | erot = 28.1963871950865 | epot = -77.3837915206358 | etot = -33.564450350403 +515000 ekin = 15.2424792420144 | erot = 28.1464443105655 | epot = -76.9533739021307 | etot = -33.5644503495508 +516000 ekin = 14.9188926056263 | erot = 28.102754035252 | epot = -76.5860969902898 | etot = -33.5644503494115 +517000 ekin = 14.6543809151572 | erot = 28.0678237290645 | epot = -76.286654994032 | etot = -33.5644503498102 +518000 ekin = 14.4476572455448 | erot = 28.0395642675265 | epot = -76.0516718635495 | etot = -33.5644503504781 +519000 ekin = 14.2950490439313 | erot = 28.0138489409074 | epot = -75.8733483359815 | etot = -33.5644503511427 +520000 ekin = 14.1917488336712 | erot = 27.9870813583917 | epot = -75.7432805436438 | etot = -33.564450351581 +521000 ekin = 14.1329830510129 | erot = 27.9581295478616 | epot = -75.6555629505529 | etot = -33.5644503516784 +522000 ekin = 14.1002586402904 | erot = 27.7732671764717 | epot = -75.4379761963452 | etot = -33.5644503795831 +523000 ekin = 14.1969588160089 | erot = 27.1027118580652 | epot = -74.8641209749246 | etot = -33.5644503008506 +524000 ekin = 14.7378402614501 | erot = 26.616408914504 | epot = -74.9186994724366 | etot = -33.5644502964825 +525000 ekin = 15.506867285083 | erot = 26.5883544533635 | epot = -75.6596721107952 | etot = -33.5644503723486 +526000 ekin = 15.8574449977295 | erot = 26.6724957238465 | epot = -76.0943910941999 | etot = -33.5644503726239 +527000 ekin = 16.0112069682755 | erot = 26.735509894999 | epot = -76.3111672365705 | etot = -33.5644503732961 +528000 ekin = 16.1641744091399 | erot = 26.794797881151 | epot = -76.5234226642097 | etot = -33.5644503739187 +529000 ekin = 16.3159009762014 | erot = 26.8380825380496 | epot = -76.7184338885631 | etot = -33.564450374312 +530000 ekin = 16.4667477211871 | erot = 26.8553312025443 | epot = -76.8865292981414 | etot = -33.5644503744099 +531000 ekin = 16.6177352356877 | erot = 26.8400251085783 | epot = -77.0222107185202 | etot = -33.5644503742542 +532000 ekin = 16.770215067808 | erot = 26.7891084873303 | epot = -77.1237739290464 | etot = -33.5644503739081 +533000 ekin = 16.9253640369286 | erot = 26.7024973873184 | epot = -77.1923117977069 | etot = -33.5644503734599 +534000 ekin = 17.083644786901 | erot = 26.5822176528864 | epot = -77.2303128128235 | etot = -33.5644503730361 +535000 ekin = 17.2444487917795 | erot = 26.4310079588738 | epot = -77.2399071233944 | etot = -33.5644503727411 +536000 ekin = 17.4060591056372 | erot = 26.2510049056998 | epot = -77.2215143839431 | etot = -33.5644503726061 +537000 ekin = 17.565899198427 | erot = 26.0431264908893 | epot = -77.1734760618753 | etot = -33.5644503725589 +538000 ekin = 17.7209415439151 | erot = 25.807444121848 | epot = -77.0928360383798 | etot = -33.5644503726168 +539000 ekin = 17.8681497081321 | erot = 25.5433035299374 | epot = -76.9759036107203 | etot = -33.5644503726507 +540000 ekin = 18.0048631565718 | erot = 25.2502517038857 | epot = -76.8195652330541 | etot = -33.5644503725966 +541000 ekin = 18.129064827171 | erot = 24.9288645877469 | epot = -76.6223797873357 | etot = -33.5644503724178 +542000 ekin = 18.2395164939016 | erot = 24.5811691615965 | epot = -76.3851360275838 | etot = -33.5644503720856 +543000 ekin = 18.3357700080052 | erot = 24.210846834268 | epot = -76.1110672139389 | etot = -33.5644503716657 +544000 ekin = 18.4180615073977 | erot = 23.8229131244208 | epot = -75.8054250029922 | etot = -33.5644503711738 +545000 ekin = 18.48709013 | erot = 23.4236993423704 | epot = -75.475239842524 | etot = -33.5644503701536 +546000 ekin = 18.5436104708162 | erot = 23.023272620427 | epot = -75.1313334610026 | etot = -33.5644503697594 +547000 ekin = 18.5881260728255 | erot = 22.6282216102247 | epot = -74.780798052539 | etot = -33.5644503694888 +548000 ekin = 18.6206521539779 | erot = 22.2431161969749 | epot = -74.4282187199115 | etot = -33.5644503689587 +549000 ekin = 18.6395328552822 | erot = 21.8731131587291 | epot = -74.0770963833356 | etot = -33.5644503693243 +550000 ekin = 18.6420012526372 | erot = 21.5194517195331 | epot = -73.7259033420982 | etot = -33.5644503699279 +551000 ekin = 18.6249210292856 | erot = 21.1784779028361 | epot = -73.3678493028498 | etot = -33.5644503707282 +552000 ekin = 18.5841928768992 | erot = 20.8452278495212 | epot = -72.9938710980166 | etot = -33.5644503715962 +553000 ekin = 18.515212705724 | erot = 20.5148731368217 | epot = -72.5945362148738 | etot = -33.5644503723281 +554000 ekin = 18.4136816909966 | erot = 20.1848933331084 | epot = -72.1630253967881 | etot = -33.5644503726831 +555000 ekin = 18.2766906401233 | erot = 19.857476932628 | epot = -71.6986179451961 | etot = -33.5644503724447 +556000 ekin = 18.1040115049041 | erot = 19.5406874735951 | epot = -71.20914935019 | etot = -33.5644503716908 +557000 ekin = 17.8992309647499 | erot = 19.2497226287959 | epot = -70.7134039634794 | etot = -33.5644503699335 +558000 ekin = 17.6705778374572 | erot = 19.0080857253366 | epot = -70.2431139302706 | etot = -33.5644503674768 +559000 ekin = 17.4315653927809 | erot = 18.8444628123191 | epot = -69.8404785695829 | etot = -33.5644503644829 +560000 ekin = 17.2006230348878 | erot = 18.7901643782654 | epot = -69.5552377744807 | etot = -33.5644503613275 +561000 ekin = 16.9995569160732 | erot = 18.8749610237664 | epot = -69.438968298262 | etot = -33.5644503584223 +562000 ekin = 16.8505251060201 | erot = 19.1232120100743 | epot = -69.538187472407 | etot = -33.5644503563126 +563000 ekin = 16.7718160200182 | erot = 19.5498137335684 | epot = -69.8860801091477 | etot = -33.5644503555612 +564000 ekin = 16.7730284254869 | erot = 20.1561760612857 | epot = -70.4936548437135 | etot = -33.564450356941 +565000 ekin = 16.8503463818591 | erot = 20.9261148982968 | epot = -71.3409116403028 | etot = -33.5644503601468 +566000 ekin = 16.9881817954648 | erot = 21.8252877510101 | epot = -72.3779199117371 | etot = -33.5644503652621 +567000 ekin = 17.1597730194767 | erot = 22.8021750341433 | epot = -73.5263984254872 | etot = -33.5644503718672 +568000 ekin = 17.3309908966704 | erot = 23.7909429898642 | epot = -74.6863842658269 | etot = -33.5644503792923 +569000 ekin = 17.4658946017947 | erot = 24.7167318453097 | epot = -75.7470768337898 | etot = -33.5644503866854 +570000 ekin = 17.5327796656957 | erot = 25.5030724456584 | epot = -76.6003025044407 | etot = -33.5644503930867 +571000 ekin = 17.5098280200956 | erot = 26.0808668137263 | epot = -77.1551452313793 | etot = -33.5644503975575 +572000 ekin = 17.3896134298641 | erot = 26.3976580231972 | epot = -77.3517218524132 | etot = -33.5644503993519 +573000 ekin = 17.1817696520727 | erot = 26.4252545062395 | epot = -77.1714745564325 | etot = -33.5644503981203 +574000 ekin = 16.9132012155478 | erot = 26.1636856780794 | epot = -76.6413372876784 | etot = -33.5644503940512 +575000 ekin = 16.6253831480204 | erot = 25.6401831359933 | epot = -75.8300166719201 | etot = -33.5644503879064 +576000 ekin = 16.380585448721 | erot = 24.9437607561783 | epot = -74.8887965737009 | etot = -33.5644503688016 +577000 ekin = 16.2309295888517 | erot = 24.1552332190076 | epot = -73.9506131738505 | etot = -33.5644503659912 +578000 ekin = 16.2003426792014 | erot = 23.2996785341935 | epot = -73.0644715774378 | etot = -33.5644503640429 +579000 ekin = 16.2983938260692 | erot = 22.403268564264 | epot = -72.2661127535552 | etot = -33.564450363222 +580000 ekin = 16.5164282817949 | erot = 21.4889399504527 | epot = -71.5698185979652 | etot = -33.5644503657176 +581000 ekin = 16.8294131729517 | erot = 20.5770732253488 | epot = -70.9709367638666 | etot = -33.5644503655661 +582000 ekin = 17.2014342865815 | erot = 19.7085617423075 | epot = -70.4744463947337 | etot = -33.5644503658447 +583000 ekin = 17.5894541379175 | erot = 18.9251667746001 | epot = -70.0790712786264 | etot = -33.5644503661089 +584000 ekin = 17.9521233670864 | erot = 18.2657373645481 | epot = -69.7823110977226 | etot = -33.5644503660881 +585000 ekin = 18.2577014583726 | erot = 17.7627566558239 | epot = -69.5849084798981 | etot = -33.5644503657016 +586000 ekin = 18.4890373219802 | erot = 17.4391816025382 | epot = -69.4926692894764 | etot = -33.564450364958 +587000 ekin = 18.6451700996557 | erot = 17.3070654479175 | epot = -69.5166859114532 | etot = -33.56445036388 +588000 ekin = 18.7400423388426 | erot = 17.3682960794591 | epot = -69.6727887808625 | etot = -33.5644503625608 +589000 ekin = 18.7988289995881 | erot = 17.6163757903826 | epot = -69.9796551512482 | etot = -33.5644503612775 +590000 ekin = 18.8521852512136 | erot = 18.0377077417099 | epot = -70.4543433534176 | etot = -33.5644503604942 +591000 ekin = 18.9335216734591 | erot = 18.6145318738827 | epot = -71.1125039068147 | etot = -33.5644503594728 +592000 ekin = 19.0736372367424 | erot = 19.3273958987853 | epot = -71.9654834959436 | etot = -33.5644503604159 +593000 ekin = 19.2836835998251 | erot = 20.1464047126482 | epot = -72.9945386752994 | etot = -33.5644503628261 +594000 ekin = 19.5596584182911 | erot = 21.034123237702 | epot = -74.1582320224138 | etot = -33.5644503664207 +595000 ekin = 19.8847224289421 | erot = 21.9477887878841 | epot = -75.3969615874945 | etot = -33.5644503706683 +596000 ekin = 20.2229995980596 | erot = 22.8321032481879 | epot = -76.6195532314308 | etot = -33.5644503851833 +597000 ekin = 20.5134057747578 | erot = 23.6125551263639 | epot = -77.690411290674 | etot = -33.5644503895523 +598000 ekin = 20.7238255187825 | erot = 24.2466753991533 | epot = -78.5349513101318 | etot = -33.564450392196 +599000 ekin = 20.8326105241634 | erot = 24.7094660562249 | epot = -79.1065269733091 | etot = -33.5644503929208 +600000 ekin = 20.8281928837872 | erot = 24.9942677730575 | epot = -79.3869110487785 | etot = -33.5644503919338 +601000 ekin = 20.7081769101586 | erot = 25.1108515584272 | epot = -79.3834788582876 | etot = -33.5644503897018 +602000 ekin = 20.4770754644872 | erot = 25.0812117067637 | epot = -79.1227375580319 | etot = -33.564450386781 +603000 ekin = 20.1436196145649 | erot = 24.9343592774281 | epot = -78.642429275663 | etot = -33.5644503836701 +604000 ekin = 19.718418586643 | erot = 24.7015463496202 | epot = -77.9844153169741 | etot = -33.5644503807109 +605000 ekin = 19.2123955084805 | erot = 24.4128183909086 | epot = -77.1896642774627 | etot = -33.5644503780737 +606000 ekin = 18.6360571568103 | erot = 24.0951290270779 | epot = -76.2956365596783 | etot = -33.5644503757901 +607000 ekin = 17.9994317315232 | erot = 23.7717793966555 | epot = -75.3356615019793 | etot = -33.5644503738006 +608000 ekin = 17.3124228754835 | erot = 23.4627525856982 | epot = -74.3396258331827 | etot = -33.5644503720009 +609000 ekin = 16.5853412867126 | erot = 23.1855122482213 | epot = -73.3353039052169 | etot = -33.5644503702829 +610000 ekin = 15.8294285552829 | erot = 22.9559130662675 | epot = -72.349791990107 | etot = -33.5644503685566 +611000 ekin = 15.0572484570073 | erot = 22.7889597209054 | epot = -71.4106585446845 | etot = -33.5644503667718 +612000 ekin = 14.2829782525896 | erot = 22.6991649599953 | epot = -70.5465935774999 | etot = -33.564450364915 +613000 ekin = 13.5233158608979 | erot = 22.7018063034666 | epot = -69.789572526273 | etot = -33.5644503619085 +614000 ekin = 12.7974443554635 | erot = 22.8128628324568 | epot = -69.1747575482518 | etot = -33.5644503603315 +615000 ekin = 12.1222485230176 | erot = 23.0409824260638 | epot = -68.727681308147 | etot = -33.5644503590656 +616000 ekin = 11.5143476716423 | erot = 23.3894333510186 | epot = -68.468231381177 | etot = -33.5644503585161 +617000 ekin = 10.9895105320919 | erot = 23.8529820645469 | epot = -68.4069429553071 | etot = -33.5644503586684 +618000 ekin = 10.562142737904 | erot = 24.4166592385434 | epot = -68.5432523362142 | etot = -33.5644503597668 +619000 ekin = 10.2447233169864 | erot = 25.053936124725 | epot = -68.8631098035728 | etot = -33.5644503618614 +620000 ekin = 10.0473729684105 | erot = 25.7263958146269 | epot = -69.3382191478437 | etot = -33.5644503648063 +621000 ekin = 9.97770919372447 | erot = 26.386029455057 | epot = -69.9281890170002 | etot = -33.5644503682187 +622000 ekin = 10.0410058298604 | erot = 26.9805251344677 | epot = -70.5859813358563 | etot = -33.5644503715282 +623000 ekin = 10.2405907653606 | erot = 27.4608678076243 | epot = -71.265908947125 | etot = -33.5644503741401 +624000 ekin = 10.5781077618222 | erot = 27.789174960281 | epot = -71.9317330977985 | etot = -33.5644503756953 +625000 ekin = 11.0534790507876 | erot = 27.9443540029372 | epot = -72.5622834297716 | etot = -33.5644503760469 +626000 ekin = 11.665023962676 | erot = 27.9236660630966 | epot = -73.153140401212 | etot = -33.5644503754394 +627000 ekin = 12.4090657095855 | erot = 27.7401487506199 | epot = -73.7136648344174 | etot = -33.564450374212 +628000 ekin = 13.2797303352362 | erot = 27.4180442687031 | epot = -74.2622249766746 | etot = -33.5644503727353 +629000 ekin = 14.2227247828091 | erot = 26.9288523650796 | epot = -74.716027794269 | etot = -33.5644506463803 +630000 ekin = 14.6371369670079 | erot = 25.6849986219067 | epot = -73.8865860644015 | etot = -33.5644504754868 +631000 ekin = 15.1932748253831 | erot = 24.8015291116418 | epot = -73.5592542941192 | etot = -33.5644503570943 +632000 ekin = 16.584223183011 | erot = 25.1927867331162 | epot = -75.341460399694 | etot = -33.5644504835668 +633000 ekin = 18.1129981078216 | erot = 25.8399990857076 | epot = -77.5174478439555 | etot = -33.5644506504263 +634000 ekin = 19.1483265856614 | erot = 25.7387528535892 | epot = -78.4515299890265 | etot = -33.564450549776 +635000 ekin = 20.1638306106813 | erot = 25.6154971447985 | epot = -79.3437783094146 | etot = -33.5644505539348 +636000 ekin = 21.1529452215294 | erot = 25.4927802223992 | epot = -80.2101760029174 | etot = -33.5644505589887 +637000 ekin = 22.076840414127 | erot = 25.3376757551748 | epot = -80.9789667330327 | etot = -33.5644505637309 +638000 ekin = 22.8998086513204 | erot = 25.1175243534268 | epot = -81.5817835716912 | etot = -33.564450566944 +639000 ekin = 23.5958452423371 | erot = 24.810324027069 | epot = -81.970619837404 | etot = -33.5644505679979 +640000 ekin = 24.1448393959509 | erot = 24.4104070773779 | epot = -82.1196970414061 | etot = -33.5644505680774 +641000 ekin = 24.5337741528747 | erot = 23.9290519069577 | epot = -82.0272766245586 | etot = -33.5644505647262 +642000 ekin = 24.7698696452211 | erot = 23.3958020412245 | epot = -81.7301222481214 | etot = -33.5644505616758 +643000 ekin = 24.8669267986387 | erot = 22.8392829406438 | epot = -81.270660298016 | etot = -33.5644505587335 +644000 ekin = 24.8431155056926 | erot = 22.2830723080152 | epot = -80.6906383699449 | etot = -33.5644505562371 +645000 ekin = 24.7193046979039 | erot = 21.7428697624476 | epot = -80.0266250145381 | etot = -33.5644505541866 +646000 ekin = 24.5180931827109 | erot = 21.2270132547761 | epot = -79.3095569899392 | etot = -33.5644505524521 +647000 ekin = 24.2628521130092 | erot = 20.7388201342314 | epot = -78.5661227982078 | etot = -33.5644505509672 +648000 ekin = 23.9761808135735 | erot = 20.2787945271196 | epot = -77.8194258904783 | etot = -33.5644505497851 +649000 ekin = 23.67787365498 | erot = 19.8458221792402 | epot = -77.0881463832164 | etot = -33.5644505489962 +650000 ekin = 23.3831896135476 | erot = 19.4375683304372 | epot = -76.3852084925965 | etot = -33.5644505486117 +651000 ekin = 23.1045251387838 | erot = 19.0455994386645 | epot = -75.714575126721 | etot = -33.5644505492727 +652000 ekin = 22.852554089729 | erot = 18.660058243978 | epot = -75.0770628826327 | etot = -33.5644505489257 +653000 ekin = 22.6343633028422 | erot = 18.2797742486811 | epot = -74.4785880997844 | etot = -33.5644505482611 +654000 ekin = 22.457706160496 | erot = 17.9066943677479 | epot = -73.9288510753647 | etot = -33.5644505471209 +655000 ekin = 22.3323244895908 | erot = 17.5466477598824 | epot = -73.4434227950449 | etot = -33.5644505455717 +656000 ekin = 22.2694639392795 | erot = 17.2090068009683 | epot = -73.0429212841433 | etot = -33.5644505438955 +657000 ekin = 22.2796962944035 | erot = 16.9050137475 | epot = -72.7491605844585 | etot = -33.564450542555 +658000 ekin = 22.3696390695847 | erot = 16.644764495761 | epot = -72.578854107433 | etot = -33.5644505420873 +659000 ekin = 22.538589477759 | erot = 16.4332539543396 | epot = -72.5362939750541 | etot = -33.5644505429556 +660000 ekin = 22.7761662587416 | erot = 16.2664693862647 | epot = -72.6070861903694 | etot = -33.5644505453631 +661000 ekin = 23.06230224551 | erot = 16.1290340508052 | epot = -72.7557868430349 | etot = -33.5644505467196 +662000 ekin = 23.3837240385233 | erot = 15.9907831586697 | epot = -72.9389579078995 | etot = -33.5644507107065 +663000 ekin = 23.0541480011267 | erot = 16.1177804885964 | epot = -72.7363790496029 | etot = -33.5644505598799 +664000 ekin = 22.9781515363897 | erot = 16.5698259347579 | epot = -73.1124281192206 | etot = -33.5644506480731 +665000 ekin = 23.374978691534 | erot = 16.4117827405633 | epot = -73.3512120004714 | etot = -33.5644505683742 +666000 ekin = 23.7239501856893 | erot = 16.0357448198421 | epot = -73.3241455722274 | etot = -33.5644505666959 +667000 ekin = 24.0215049450261 | erot = 15.6311856369932 | epot = -73.2171411449521 | etot = -33.5644505629329 +668000 ekin = 24.2720292277934 | erot = 15.2431977237525 | epot = -73.0796775108255 | etot = -33.5644505592796 +669000 ekin = 24.4823401844299 | erot = 14.9164487057863 | epot = -72.9632394465769 | etot = -33.5644505563607 +670000 ekin = 24.6591929169718 | erot = 14.6865199574777 | epot = -72.9101634287588 | etot = -33.5644505543093 +671000 ekin = 24.7891522546301 | erot = 14.5781166473157 | epot = -72.9317194579636 | etot = -33.5644505560177 +672000 ekin = 24.8512867496603 | erot = 14.6015183439962 | epot = -73.0172556489739 | etot = -33.5644505553173 +673000 ekin = 24.8569569355798 | erot = 14.7562217137542 | epot = -73.1776292039339 | etot = -33.5644505545999 +674000 ekin = 24.8222537580567 | erot = 15.0373554087232 | epot = -73.4240597206098 | etot = -33.5644505538298 +675000 ekin = 24.7663204260849 | erot = 15.437295119434 | epot = -73.7680660987755 | etot = -33.5644505532566 +676000 ekin = 24.707973141147 | erot = 15.9453732713287 | epot = -74.2177969658379 | etot = -33.5644505533623 +677000 ekin = 24.660603838739 | erot = 16.5455776357113 | epot = -74.7706320292609 | etot = -33.5644505548106 +678000 ekin = 24.6267378747401 | erot = 17.2129758015017 | epot = -75.4041642342705 | etot = -33.5644505580287 +679000 ekin = 24.5940505550725 | erot = 17.9117017662871 | epot = -76.07020288433 | etot = -33.5644505629703 +680000 ekin = 24.5356055096688 | erot = 18.5957689108381 | epot = -76.6958249893355 | etot = -33.5644505688286 +681000 ekin = 24.4156570895309 | erot = 19.2149559854727 | epot = -77.1950636491504 | etot = -33.5644505741468 +682000 ekin = 24.1989519849675 | erot = 19.7242966838354 | epot = -77.4876992464688 | etot = -33.564450577666 +683000 ekin = 23.8604728477913 | erot = 20.0938581667108 | epot = -77.5187815925336 | etot = -33.5644505780315 +684000 ekin = 23.3975557786275 | erot = 20.3180971806807 | epot = -77.2801035347717 | etot = -33.5644505754635 +685000 ekin = 22.8290459836148 | erot = 20.4129669387004 | epot = -76.80646349322 | etot = -33.5644505709048 +686000 ekin = 22.1833688822011 | erot = 20.3969948279682 | epot = -76.1448143063362 | etot = -33.5644505961669 +687000 ekin = 21.4529188815913 | erot = 20.156733845752 | epot = -75.1741032924797 | etot = -33.5644505651364 +688000 ekin = 20.8420414151281 | erot = 19.8330340922101 | epot = -74.2395260487824 | etot = -33.5644505414442 +689000 ekin = 20.4850454817099 | erot = 19.6177759053663 | epot = -73.6672719440564 | etot = -33.5644505569803 +690000 ekin = 20.2236705266713 | erot = 19.4736760202794 | epot = -73.2617971242667 | etot = -33.564450577316 +691000 ekin = 19.9277329712649 | erot = 19.3525548964651 | epot = -72.8447384060534 | etot = -33.5644505383235 +692000 ekin = 19.7615779525566 | erot = 19.3271485933787 | epot = -72.6531770837385 | etot = -33.5644505378033 +693000 ekin = 19.7317397129722 | erot = 19.4147876345959 | epot = -72.7109778863946 | etot = -33.5644505388264 +694000 ekin = 19.8186070325243 | erot = 19.6208277624943 | epot = -73.0038853362896 | etot = -33.564450541271 +695000 ekin = 19.9894250231729 | erot = 19.9418771486032 | epot = -73.4957527165321 | etot = -33.564450544756 +696000 ekin = 20.2029739946799 | erot = 20.3669312876596 | epot = -74.1343558309875 | etot = -33.564450548648 +697000 ekin = 20.4154400731731 | erot = 20.8809193025054 | epot = -74.8608099281222 | etot = -33.5644505524438 +698000 ekin = 20.586206730696 | erot = 21.4669039267717 | epot = -75.6175612131891 | etot = -33.5644505557214 +699000 ekin = 20.6825995319384 | erot = 22.1076466775274 | epot = -76.3546967677076 | etot = -33.5644505582417 +700000 ekin = 20.6830084845855 | erot = 22.7863311628684 | epot = -77.0337902073835 | etot = -33.5644505599297 +701000 ekin = 20.5781931485901 | erot = 23.4865818275485 | epot = -77.6292255369506 | etot = -33.564450560812 +702000 ekin = 20.371075430213 | erot = 24.1923776502136 | epot = -78.1279036413659 | etot = -33.5644505609394 +703000 ekin = 20.0753347573217 | erot = 24.8884672573789 | epot = -78.5282525750727 | etot = -33.5644505603721 +704000 ekin = 19.7130379606064 | erot = 25.5614200071491 | epot = -78.8389085269638 | etot = -33.5644505592083 +705000 ekin = 19.3114467594506 | erot = 26.2008176331446 | epot = -79.0767149502457 | etot = -33.5644505576504 +706000 ekin = 18.8991937909467 | erot = 26.7996687741907 | epot = -79.2633131211814 | etot = -33.564450556044 +707000 ekin = 18.5022273003166 | erot = 27.3532672615511 | epot = -79.4199451167072 | etot = -33.5644505548395 +708000 ekin = 18.1401729285463 | erot = 27.8564307011234 | epot = -79.5610541841487 | etot = -33.5644505544791 +709000 ekin = 17.8234464183816 | erot = 28.2999901850205 | epot = -79.6878871586751 | etot = -33.564450555273 +710000 ekin = 17.5523632004475 | erot = 28.6678464680811 | epot = -79.7846602257444 | etot = -33.5644505572158 +711000 ekin = 17.3194109792864 | erot = 28.9359249914519 | epot = -79.8197865307446 | etot = -33.5644505600063 +712000 ekin = 17.111217474036 | erot = 29.0741670969728 | epot = -79.7498351340657 | etot = -33.5644505630569 +713000 ekin = 16.9121266187594 | erot = 29.0513180276171 | epot = -79.5278952119951 | etot = -33.5644505656186 +714000 ekin = 16.7079630651497 | erot = 28.8416092702073 | epot = -79.1140229023543 | etot = -33.5644505669974 +715000 ekin = 16.4890214395501 | erot = 28.4313561614791 | epot = -78.4848281678324 | etot = -33.5644505668032 +716000 ekin = 16.2513970064722 | erot = 27.8230898676209 | epot = -77.6389374391847 | etot = -33.5644505650916 +717000 ekin = 15.9963403713229 | erot = 27.0356716306523 | epot = -76.596462564269 | etot = -33.5644505622939 +718000 ekin = 15.736130323464 | erot = 26.1105494903108 | epot = -75.4111303700896 | etot = -33.5644505563148 +719000 ekin = 15.4991442318496 | erot = 25.1078869419086 | epot = -74.1714817285169 | etot = -33.5644505547587 +720000 ekin = 15.2869109972121 | erot = 24.0511182750597 | epot = -72.9024798253532 | etot = -33.5644505530814 +721000 ekin = 15.0983958358413 | erot = 22.9636187898412 | epot = -71.626465177062 | etot = -33.5644505513795 +722000 ekin = 14.9325120649955 | erot = 21.8688846290998 | epot = -70.3658472463797 | etot = -33.5644505522845 +723000 ekin = 14.7807572554272 | erot = 20.7831774063264 | epot = -69.1283852119052 | etot = -33.5644505501515 +724000 ekin = 14.6422909693862 | erot = 19.7295658945069 | epot = -67.9363074121321 | etot = -33.5644505482389 +725000 ekin = 14.5216204989736 | erot = 18.7315290196227 | epot = -66.8176000651018 | etot = -33.5644505465054 +726000 ekin = 14.4243651447115 | erot = 17.809249661836 | epot = -65.7980653514567 | etot = -33.5644505449092 +727000 ekin = 14.3569475468078 | erot = 16.9804196358499 | epot = -64.9018177260886 | etot = -33.5644505434309 +728000 ekin = 14.2536930560822 | erot = 16.2469828256636 | epot = -64.0651265321117 | etot = -33.5644506503659 +729000 ekin = 13.8457257245456 | erot = 15.9222518563763 | epot = -63.3324280816472 | etot = -33.5644505007253 +730000 ekin = 14.0260810346084 | erot = 15.9641149760264 | epot = -63.5546467080333 | etot = -33.5644506973986 +731000 ekin = 14.2598526192304 | erot = 15.8407237762752 | epot = -63.6650270930514 | etot = -33.5644506975458 +732000 ekin = 14.5606957103586 | erot = 15.8547631013359 | epot = -63.9799095104338 | etot = -33.5644506987393 +733000 ekin = 14.9193813445856 | erot = 16.0002143189837 | epot = -64.4840463647582 | etot = -33.5644507011889 +734000 ekin = 15.3191392245689 | erot = 16.2611439993741 | epot = -65.1447339288827 | etot = -33.5644507049397 +735000 ekin = 15.7356019022088 | erot = 16.6113471095831 | epot = -65.911399721546 | etot = -33.5644507097541 +736000 ekin = 16.1415246409903 | erot = 17.0234641329184 | epot = -66.7294394826049 | etot = -33.5644507086962 +737000 ekin = 16.518605610539 | erot = 17.489586803014 | epot = -67.5726431258992 | etot = -33.5644507123462 +738000 ekin = 16.8458492119022 | erot = 17.9860152352149 | epot = -68.396315162061 | etot = -33.5644507149439 +739000 ekin = 17.110149866212 | erot = 18.4929848438385 | epot = -69.1675854260346 | etot = -33.5644507159841 +740000 ekin = 17.3014321683493 | erot = 18.9830167808933 | epot = -69.8488996814749 | etot = -33.5644507322323 +741000 ekin = 17.3865900134394 | erot = 19.3806296464369 | epot = -70.3316703915551 | etot = -33.5644507316788 +742000 ekin = 17.3696644724057 | erot = 19.6766235522529 | epot = -70.6107387544097 | etot = -33.564450729751 +743000 ekin = 17.2668900438488 | erot = 19.8790967510142 | epot = -70.7104375221209 | etot = -33.564450727258 +744000 ekin = 17.0976280300632 | erot = 20.0010316334553 | epot = -70.6631103882319 | etot = -33.5644507247133 +745000 ekin = 16.8806625311108 | erot = 20.0570550573562 | epot = -70.5021683107691 | etot = -33.5644507223021 +746000 ekin = 16.6327129020178 | erot = 20.0624105084052 | epot = -70.2595741304376 | etot = -33.5644507200146 +747000 ekin = 16.3685004966554 | erot = 20.0330168533934 | epot = -69.9659680678506 | etot = -33.5644507178018 +748000 ekin = 16.1014104014477 | erot = 19.9854814624586 | epot = -69.6513425795718 | etot = -33.5644507156654 +749000 ekin = 15.844098014715 | erot = 19.9365592282997 | epot = -69.3451079566726 | etot = -33.5644507136579 +750000 ekin = 15.6090531926207 | erot = 19.9038963443694 | epot = -69.0774002481408 | etot = -33.5644507111507 +751000 ekin = 15.4083916161874 | erot = 19.9047162304915 | epot = -68.8775585564482 | etot = -33.5644507097693 +752000 ekin = 15.2531866593796 | erot = 19.9485427659139 | epot = -68.7661801340112 | etot = -33.5644507087177 +753000 ekin = 15.1543901567613 | erot = 20.0407526950507 | epot = -68.7595935598495 | etot = -33.5644507080375 +754000 ekin = 15.1228286573332 | erot = 20.1821712297509 | epot = -68.8694505948499 | etot = -33.5644507077658 +755000 ekin = 15.1688994243523 | erot = 20.3687544713836 | epot = -69.1021046037276 | etot = -33.5644507079917 +756000 ekin = 15.301499551776 | erot = 20.5913112854955 | epot = -69.4572615461957 | etot = -33.5644507089241 +757000 ekin = 15.5255754913897 | erot = 20.834949244045 | epot = -69.9249754463701 | etot = -33.5644507109354 +758000 ekin = 15.8381446961138 | erot = 21.0780442684797 | epot = -70.4806396790109 | etot = -33.5644507144174 +759000 ekin = 16.2241238953416 | erot = 21.2913511033439 | epot = -71.0799257180851 | etot = -33.5644507193996 +760000 ekin = 16.6551901645912 | erot = 21.4392176773412 | epot = -71.6588585670209 | etot = -33.5644507250884 +761000 ekin = 17.0950183931786 | erot = 21.4853061088372 | epot = -72.1447752318667 | etot = -33.5644507298509 +762000 ekin = 17.5106763998012 | erot = 21.4029539232004 | epot = -72.4780810549596 | etot = -33.564450731958 +763000 ekin = 17.8846255672732 | erot = 21.1859145459706 | epot = -72.6349908439064 | etot = -33.5644507306625 +764000 ekin = 18.2201199376956 | erot = 20.8529192934954 | epot = -72.6374899578081 | etot = -33.5644507266171 +765000 ekin = 18.5372583937382 | erot = 20.4430950169541 | epot = -72.5448041320924 | etot = -33.5644507214001 +766000 ekin = 18.8630996339146 | erot = 20.0050052439806 | epot = -72.4325555942986 | etot = -33.5644507164034 +767000 ekin = 19.2212066800029 | erot = 19.5864803390503 | epot = -72.3721377317783 | etot = -33.5644507127251 +768000 ekin = 19.624511669093 | erot = 19.2265552411511 | epot = -72.4155176211004 | etot = -33.5644507108563 +769000 ekin = 20.0721792333795 | erot = 18.9509745480761 | epot = -72.5876044923609 | etot = -33.5644507109054 +770000 ekin = 20.5498086023516 | erot = 18.7702787047077 | epot = -72.8845380197874 | etot = -33.5644507127281 +771000 ekin = 21.0321028878714 | erot = 18.6794354396568 | epot = -73.2759890434179 | etot = -33.5644507158897 +772000 ekin = 21.4851799442024 | erot = 18.6615620368978 | epot = -73.7111927013751 | etot = -33.564450720275 +773000 ekin = 21.8752230488093 | erot = 18.6848228554718 | epot = -74.1244966289812 | etot = -33.5644507247 +774000 ekin = 22.1763496480937 | erot = 18.7081814115977 | epot = -74.4489817879453 | etot = -33.5644507282539 +775000 ekin = 22.374571784792 | erot = 18.6931201256992 | epot = -74.6321426404729 | etot = -33.5644507299816 +776000 ekin = 22.4709552283027 | erot = 18.6135457380045 | epot = -74.6489516957821 | etot = -33.564450729475 +777000 ekin = 22.4798367644303 | erot = 18.4639882142466 | epot = -74.5082757050196 | etot = -33.5644507263427 +778000 ekin = 22.4355420397867 | erot = 18.2585534576689 | epot = -74.2585462185365 | etot = -33.5644507210809 +779000 ekin = 22.384352941304 | erot = 18.0309205348412 | epot = -73.9797241910754 | etot = -33.5644507149302 +780000 ekin = 22.3744386500498 | erot = 17.8258066858555 | epot = -73.7646960454756 | etot = -33.5644507095703 +781000 ekin = 22.1317599687537 | erot = 17.6891439264797 | epot = -73.385354726192 | etot = -33.5644508309586 +782000 ekin = 21.1592753698204 | erot = 17.9407979475159 | epot = -72.6645240371034 | etot = -33.5644507197671 +783000 ekin = 20.4598020696467 | erot = 19.0285770890208 | epot = -73.0528298813537 | etot = -33.5644507226862 +784000 ekin = 20.520561149809 | erot = 20.4251817114889 | epot = -74.510193700403 | etot = -33.5644508391051 +785000 ekin = 20.9642653603784 | erot = 20.9633174839005 | epot = -75.4920336718239 | etot = -33.564450827545 +786000 ekin = 21.4400765994876 | erot = 21.0615830961954 | epot = -76.0661105274379 | etot = -33.5644508317549 +787000 ekin = 21.883066887488 | erot = 21.057450682238 | epot = -76.5049684031488 | etot = -33.5644508334227 +788000 ekin = 22.267324375569 | erot = 20.946432607028 | epot = -76.7782078151899 | etot = -33.5644508325928 +789000 ekin = 22.5826671479872 | erot = 20.7432248288687 | epot = -76.8903428068424 | etot = -33.5644508299865 +790000 ekin = 22.8323066878114 | erot = 20.4741989858865 | epot = -76.8709565003754 | etot = -33.5644508266776 +791000 ekin = 23.0272356230926 | erot = 20.1684030022638 | epot = -76.7600894489801 | etot = -33.5644508236236 +792000 ekin = 23.1800436946629 | erot = 19.8507212207542 | epot = -76.5952157367535 | etot = -33.5644508213364 +793000 ekin = 23.300603133177 | erot = 19.5391467370145 | epot = -76.4042006900797 | etot = -33.5644508198882 +794000 ekin = 23.3943971219697 | erot = 19.2453890945191 | epot = -76.2042370356008 | etot = -33.564450819112 +795000 ekin = 23.4629811569471 | erot = 18.9772359529009 | epot = -76.0046679285239 | etot = -33.564450818676 +796000 ekin = 23.5050545268219 | erot = 18.7401074069536 | epot = -75.8096127523991 | etot = -33.5644508186236 +797000 ekin = 23.5179235638906 | erot = 18.5376020867796 | epot = -75.6199764693832 | etot = -33.564450818713 +798000 ekin = 23.499309548325 | erot = 18.3721088685451 | epot = -75.4358692357089 | etot = -33.5644508188388 +799000 ekin = 23.448939556091 | erot = 18.2446734452746 | epot = -75.2580638202457 | etot = -33.5644508188801 +800000 ekin = 23.3700597274441 | erot = 18.1549836136211 | epot = -75.0894941597633 | etot = -33.5644508186981 +801000 ekin = 23.2706429278156 | erot = 18.1018392108953 | epot = -74.9369329568679 | etot = -33.564450818157 +802000 ekin = 23.1638659210079 | erot = 18.0841621459371 | epot = -74.8124788841352 | etot = -33.5644508171902 +803000 ekin = 23.0673439612512 | erot = 18.1021655968283 | epot = -74.7339603739616 | etot = -33.564450815882 +804000 ekin = 23.0007989366371 | erot = 18.1579717461939 | epot = -74.7232214973418 | etot = -33.5644508145108 +805000 ekin = 22.9823371343768 | erot = 18.2549251687085 | epot = -74.8017131166306 | etot = -33.5644508135453 +806000 ekin = 23.0241641600763 | erot = 18.3954330803544 | epot = -74.984048053792 | etot = -33.5644508133613 +807000 ekin = 23.128964625391 | erot = 18.5785443285981 | epot = -75.2719597683222 | etot = -33.5644508143331 +808000 ekin = 23.2881607694889 | erot = 18.7969609338812 | epot = -75.649572519887 | etot = -33.5644508165169 +809000 ekin = 23.4826910129567 | erot = 19.0356597598736 | epot = -76.0828015925039 | etot = -33.5644508196735 +810000 ekin = 23.6859311924953 | erot = 19.2727961953261 | epot = -76.5231782111275 | etot = -33.5644508233061 +811000 ekin = 23.8683330202879 | erot = 19.4824424692605 | epot = -76.915226316337 | etot = -33.5644508267886 +812000 ekin = 24.0021280346815 | erot = 19.6390320774525 | epot = -77.2056109410892 | etot = -33.5644508289552 +813000 ekin = 24.0705831557699 | erot = 19.722021914086 | epot = -77.3570559012067 | etot = -33.5644508313508 +814000 ekin = 24.055601152459 | erot = 19.7197957986886 | epot = -77.3398477832757 | etot = -33.5644508321281 +815000 ekin = 23.9426529226646 | erot = 19.6314238617512 | epot = -77.1385276156708 | etot = -33.564450831255 +816000 ekin = 23.7311336934088 | erot = 19.466072034162 | epot = -76.7616565565296 | etot = -33.5644508289587 +817000 ekin = 23.433668535019 | erot = 19.2405112285024 | epot = -76.2386305891648 | etot = -33.5644508256434 +818000 ekin = 23.0739945644854 | erot = 18.9755381767493 | epot = -75.6139835630208 | etot = -33.5644508217861 +819000 ekin = 22.6837324023522 | erot = 18.6923648013821 | epot = -74.940548021756 | etot = -33.5644508180217 +820000 ekin = 22.2835291274414 | erot = 18.4096381970061 | epot = -74.2576181403381 | etot = -33.5644508158905 +821000 ekin = 21.8822278930458 | erot = 18.1412914989096 | epot = -73.5879702064574 | etot = -33.564450814502 +822000 ekin = 21.4884880522555 | erot = 17.8956786284863 | epot = -72.9486174945866 | etot = -33.5644508138448 +823000 ekin = 21.1064787913954 | erot = 17.6755757489858 | epot = -72.3465053541674 | etot = -33.5644508137862 +824000 ekin = 20.7370980684377 | erot = 17.4789023739902 | epot = -71.7804512565368 | etot = -33.5644508141088 +825000 ekin = 20.3797998907961 | erot = 17.3000855971742 | epot = -71.2443363025092 | etot = -33.5644508145388 +826000 ekin = 20.0346218830748 | erot = 17.1319532561702 | epot = -70.7310259540458 | etot = -33.5644508148008 +827000 ekin = 19.7039740634311 | erot = 16.9679189203112 | epot = -70.2363437984045 | etot = -33.5644508146622 +828000 ekin = 19.3938011067031 | erot = 16.8040573698201 | epot = -69.7623092905205 | etot = -33.5644508139974 +829000 ekin = 19.11384865599 | erot = 16.6405709794189 | epot = -69.3188704482339 | etot = -33.564450812825 +830000 ekin = 18.8769326775077 | erot = 16.4822216024693 | epot = -68.9236050912778 | etot = -33.5644508113007 +831000 ekin = 18.6973117703808 | erot = 16.3375582428127 | epot = -68.5993208228909 | etot = -33.5644508096974 +832000 ekin = 18.5884699003301 | erot = 16.2171194687507 | epot = -68.3700401774137 | etot = -33.564450808333 +833000 ekin = 18.560779595016 | erot = 16.1310793366086 | epot = -68.2563097391195 | etot = -33.5644508074948 +834000 ekin = 18.61956558581 | erot = 16.0869173735029 | epot = -68.2709337666952 | etot = -33.5644508073822 +835000 ekin = 18.7639745649932 | erot = 16.0875916865537 | epot = -68.4160170596156 | etot = -33.5644508080686 +836000 ekin = 18.9868442865092 | erot = 16.1305192433203 | epot = -68.6818143393361 | etot = -33.5644508095065 +837000 ekin = 19.2754657671378 | erot = 16.2074384784975 | epot = -69.0473550571903 | etot = -33.564450811555 +838000 ekin = 19.6129197626542 | erot = 16.305100324473 | epot = -69.4824709011417 | etot = -33.5644508140144 +839000 ekin = 19.9795904905589 | erot = 16.4066730035615 | epot = -69.9507143107794 | etot = -33.564450816659 +840000 ekin = 20.3545159446157 | erot = 16.4936833394318 | epot = -70.4126501033158 | etot = -33.5644508192683 +841000 ekin = 20.7164052638984 | erot = 16.548246931381 | epot = -70.8291030169287 | etot = -33.5644508216493 +842000 ekin = 21.0443277172268 | erot = 16.5552492676569 | epot = -71.1640278085398 | etot = -33.5644508236561 +843000 ekin = 21.3182343499603 | erot = 16.5040987153204 | epot = -71.3867838904675 | etot = -33.5644508251868 +844000 ekin = 21.5195641367703 | erot = 16.3898128596529 | epot = -71.4738278225867 | etot = -33.5644508261635 +845000 ekin = 21.6321888565554 | erot = 16.2134452981662 | epot = -71.410084981231 | etot = -33.5644508265094 +846000 ekin = 21.6437998325842 | erot = 15.9820204390976 | epot = -71.1902710978237 | etot = -33.5644508261419 +847000 ekin = 21.5475782493693 | erot = 15.7081282849394 | epot = -70.8201573593162 | etot = -33.5644508250075 +848000 ekin = 21.3436927775388 | erot = 15.4091281501661 | epot = -70.3172717508461 | etot = -33.5644508231412 +849000 ekin = 21.0400180651421 | erot = 15.1057456316713 | epot = -69.7102145175199 | etot = -33.5644508207064 +850000 ekin = 20.651624144221 | erot = 14.819982121726 | epot = -69.0360570839323 | etot = -33.5644508179853 +851000 ekin = 20.1989966727791 | erot = 14.5725796374539 | epot = -68.3360271255451 | etot = -33.5644508153122 +852000 ekin = 19.705405223643 | erot = 14.3805531626584 | epot = -67.650409199298 | etot = -33.5644508129966 +853000 ekin = 19.1940724610505 | erot = 14.25530818557 | epot = -67.0138314578818 | etot = -33.5644508112614 +854000 ekin = 18.6857524015881 | erot = 14.2015962971835 | epot = -66.4517995089979 | etot = -33.5644508102263 +855000 ekin = 18.1970763744836 | erot = 14.2172634276327 | epot = -65.9787906120352 | etot = -33.5644508099189 +856000 ekin = 17.7397499707612 | erot = 14.2936050918535 | epot = -65.5978058729028 | etot = -33.5644508102882 +857000 ekin = 17.3205057782524 | erot = 14.4162007388387 | epot = -65.3011573283104 | etot = -33.5644508112193 +858000 ekin = 16.9416544278078 | erot = 14.5662556875881 | epot = -65.0723609279221 | etot = -33.5644508125262 +859000 ekin = 16.6020780488435 | erot = 14.7225727576944 | epot = -64.8891016204952 | etot = -33.5644508139574 +860000 ekin = 16.2985125162571 | erot = 14.8641879517113 | epot = -64.7271512831937 | etot = -33.5644508152253 +861000 ekin = 16.0269335765221 | erot = 14.9734306263673 | epot = -64.5648150189461 | etot = -33.5644508160567 +862000 ekin = 15.7838145493149 | erot = 15.0388248736918 | epot = -64.3870902392667 | etot = -33.56445081626 +863000 ekin = 15.5670277401482 | erot = 15.0570872004078 | epot = -64.1885657563379 | etot = -33.5644508157819 +864000 ekin = 15.3762443264478 | erot = 15.033644902431 | epot = -63.9743400435875 | etot = -33.5644508147087 +865000 ekin = 15.2131876544491 | erot = 14.9816007278775 | epot = -63.7592391954458 | etot = -33.5644508131193 +866000 ekin = 15.0809818287742 | erot = 14.9194630000228 | epot = -63.5648956402705 | etot = -33.5644508114735 +867000 ekin = 14.9827726501217 | erot = 14.8683323276467 | epot = -63.4155557876376 | etot = -33.5644508098692 +868000 ekin = 14.92180112433 | erot = 14.8493296988562 | epot = -63.3355816316708 | etot = -33.5644508084847 +869000 ekin = 14.9010185116834 | erot = 14.8813223016375 | epot = -63.3467916207947 | etot = -33.5644508074738 +870000 ekin = 14.9227801761236 | erot = 14.9789108660607 | epot = -63.4661418491954 | etot = -33.5644508070111 +871000 ekin = 14.9884139356745 | erot = 15.1503817842349 | epot = -63.7032465271887 | etot = -33.5644508072793 +872000 ekin = 15.0976914319707 | erot = 15.3955923654522 | epot = -64.0577346058697 | etot = -33.5644508084468 +873000 ekin = 15.2480781387988 | erot = 15.7042636439283 | epot = -64.5167925933356 | etot = -33.5644508106085 +874000 ekin = 15.4340038873847 | erot = 16.0553561021191 | epot = -65.053810803158 | etot = -33.5644508136542 +875000 ekin = 15.6465534573556 | erot = 16.4187317070787 | epot = -65.6297359816455 | etot = -33.5644508172112 +876000 ekin = 15.8739222018982 | erot = 16.7595446909201 | epot = -66.1979177135255 | etot = -33.5644508207072 +877000 ekin = 16.1027155795467 | erot = 17.044494341634 | epot = -66.7116607447368 | etot = -33.5644508235561 +878000 ekin = 16.3197910454644 | erot = 17.2478151625915 | epot = -67.1320570334198 | etot = -33.5644508253639 +879000 ekin = 16.5138521394505 | erot = 17.3548092079704 | epot = -67.4331121735215 | etot = -33.5644508261006 +880000 ekin = 16.6772706623824 | erot = 17.3624918569347 | epot = -67.6042133449038 | etot = -33.5644508255867 +881000 ekin = 16.8080553798836 | erot = 17.278452226898 | epot = -67.6509584308199 | etot = -33.5644508240383 +882000 ekin = 16.9100399112771 | erot = 17.119022231693 | epot = -67.5935129646031 | etot = -33.564450821633 +883000 ekin = 16.9925721974834 | erot = 16.9073416506224 | epot = -67.4643646668128 | etot = -33.564450818707 +884000 ekin = 17.0687034065889 | erot = 16.6704808211346 | epot = -67.3036350435126 | etot = -33.5644508157892 +885000 ekin = 17.1519974191521 | erot = 16.4352378677741 | epot = -67.1516861003877 | etot = -33.5644508134615 +886000 ekin = 17.2529390367253 | erot = 16.2234313385346 | epot = -67.040821187416 | etot = -33.564450812156 +887000 ekin = 17.3762921605589 | erot = 16.0482363267111 | epot = -66.9889792992713 | etot = -33.5644508120014 +888000 ekin = 17.5203620939499 | erot = 15.912713009727 | epot = -66.9975259165121 | etot = -33.5644508128352 +889000 ekin = 17.6781644417429 | erot = 15.8105908033725 | epot = -67.0532060594389 | etot = -33.5644508143236 +890000 ekin = 17.8397117311843 | erot = 15.728545074795 | epot = -67.1327076214795 | etot = -33.5644508155002 +891000 ekin = 17.9946822356163 | erot = 15.6526652128514 | epot = -67.2117982661653 | etot = -33.5644508176976 +892000 ekin = 18.1331274108613 | erot = 15.5631846536331 | epot = -67.2607628839469 | etot = -33.5644508194524 +893000 ekin = 18.2472194923555 | erot = 15.4391901233243 | epot = -67.2508604363308 | etot = -33.5644508206509 +894000 ekin = 18.3321686592099 | erot = 15.2648175287635 | epot = -67.1614370091493 | etot = -33.5644508211759 +895000 ekin = 18.3862908731384 | erot = 15.0310128799806 | epot = -66.9817545740828 | etot = -33.5644508209639 +896000 ekin = 18.4109116125628 | erot = 14.7366844064177 | epot = -66.7120468390301 | etot = -33.5644508200496 +897000 ekin = 18.4100489982307 | erot = 14.38859264232 | epot = -66.3630924591407 | etot = -33.56445081859 +898000 ekin = 18.3898281603967 | erot = 13.9998000546359 | epot = -65.954079031856 | etot = -33.5644508168234 +899000 ekin = 18.3577139224559 | erot = 13.5871378078456 | epot = -65.5093025452924 | etot = -33.5644508149909 +900000 ekin = 18.3217786244971 | erot = 13.1685630401998 | epot = -65.0547924779573 | etot = -33.5644508132604 +901000 ekin = 18.2902589888584 | erot = 12.7612484281998 | epot = -64.6159582287385 | etot = -33.5644508116803 +902000 ekin = 18.2715810670069 | erot = 12.3808553817479 | epot = -64.2168872589334 | etot = -33.5644508101785 +903000 ekin = 18.2748902554657 | erot = 12.0419799131758 | epot = -63.8813209772404 | etot = -33.5644508085989 +904000 ekin = 18.310946079998 | erot = 11.759427353884 | epot = -63.6348242406376 | etot = -33.5644508067556 +905000 ekin = 18.3930925503139 | erot = 11.5498594883528 | epot = -63.5074028431725 | etot = -33.5644508045058 +906000 ekin = 18.5347341843358 | erot = 11.429567327747 | epot = -63.5287523170652 | etot = -33.5644508049824 +907000 ekin = 18.7414362451913 | erot = 11.4045037508022 | epot = -63.7103908004036 | etot = -33.5644508044102 +908000 ekin = 19.0194889718029 | erot = 11.4807236813719 | epot = -64.064663457795 | etot = -33.5644508046201 +909000 ekin = 19.3700614262796 | erot = 11.658960594413 | epot = -64.5934728263738 | etot = -33.5644508056812 +910000 ekin = 19.7882105287017 | erot = 11.9333322709223 | epot = -65.2859936069509 | etot = -33.5644508073268 +911000 ekin = 20.2647618472542 | erot = 12.2921701432016 | epot = -66.1213827995986 | etot = -33.5644508091428 +912000 ekin = 20.7894338989449 | erot = 12.7195983435702 | epot = -67.0734830529977 | etot = -33.5644508104826 +913000 ekin = 21.354185735415 | erot = 13.1939380972622 | epot = -68.1125746463993 | etot = -33.564450813722 +914000 ekin = 21.9410171539269 | erot = 13.6876167580563 | epot = -69.1930847298951 | etot = -33.564450817912 +915000 ekin = 22.5188846328755 | erot = 14.1693256791945 | epot = -70.2526611349299 | etot = -33.5644508228598 +916000 ekin = 23.0495496145354 | erot = 14.6035757237462 | epot = -71.2175761670584 | etot = -33.5644508287768 +917000 ekin = 23.4897289759918 | erot = 14.9539952313724 | epot = -72.008175040674 | etot = -33.5644508333098 +918000 ekin = 23.7939185234148 | erot = 15.197647321232 | epot = -72.5560167286604 | etot = -33.5644508840135 +919000 ekin = 23.6168045074412 | erot = 15.3655091430202 | epot = -72.5467644924926 | etot = -33.5644508420312 +920000 ekin = 23.165531585878 | erot = 15.5814764955082 | epot = -72.311458892293 | etot = -33.5644508109067 +921000 ekin = 22.8561009730671 | erot = 15.8041631721062 | epot = -72.2247150051872 | etot = -33.5644508600138 +922000 ekin = 22.440617199678 | erot = 15.7102388661218 | epot = -71.7153069039719 | etot = -33.5644508381722 +923000 ekin = 21.8145072438246 | erot = 15.4204628466349 | epot = -70.7994209206915 | etot = -33.564450830232 +924000 ekin = 21.089710612231 | erot = 15.1252102241701 | epot = -69.7793716556892 | etot = -33.5644508192881 +925000 ekin = 20.3778961082158 | erot = 14.899059611937 | epot = -68.8414065283879 | etot = -33.5644508082351 +926000 ekin = 19.7497733146689 | erot = 14.7841436062358 | epot = -68.0983677263129 | etot = -33.5644508054082 +927000 ekin = 19.2202389452663 | erot = 14.8057849810623 | epot = -67.590474728778 | etot = -33.5644508024493 +928000 ekin = 18.8098178358059 | erot = 14.9862994051908 | epot = -67.3605680408844 | etot = -33.5644507998878 +929000 ekin = 18.5263530322086 | erot = 15.3189513314309 | epot = -67.4097551810462 | etot = -33.5644508174067 +930000 ekin = 18.303158247999 | erot = 15.7144845731335 | epot = -67.5820936492334 | etot = -33.564450828101 +931000 ekin = 18.0528353467031 | erot = 16.092098150507 | epot = -67.7093843340348 | etot = -33.5644508368247 +932000 ekin = 17.7015072493782 | erot = 16.3874716011874 | epot = -67.6534296917457 | etot = -33.5644508411801 +933000 ekin = 17.2115757804696 | erot = 16.5716045694095 | epot = -67.3476311886972 | etot = -33.5644508388181 +934000 ekin = 16.5514003203334 | erot = 16.6395832223659 | epot = -66.755434444527 | etot = -33.5644509018278 +935000 ekin = 15.4338978862408 | erot = 16.4795973505328 | epot = -65.4779460700676 | etot = -33.564450833294 +936000 ekin = 14.2992444275143 | erot = 16.4524645705128 | epot = -64.3161597798994 | etot = -33.5644507818723 +937000 ekin = 13.59487740504 | erot = 16.8307081996587 | epot = -63.9900364163686 | etot = -33.5644508116699 +938000 ekin = 13.1600926964079 | erot = 17.3617572930203 | epot = -64.0863008623788 | etot = -33.5644508729506 +939000 ekin = 12.6302856058614 | erot = 17.6616475284688 | epot = -63.8563839239186 | etot = -33.5644507895884 +940000 ekin = 12.1844103645063 | erot = 17.9750890236239 | epot = -63.7239501782487 | etot = -33.5644507901185 +941000 ekin = 11.8736812756091 | erot = 18.3544207679051 | epot = -63.7925528359821 | etot = -33.5644507924678 +942000 ekin = 11.6856910076193 | erot = 18.7737996767542 | epot = -64.0239414802086 | etot = -33.5644507958351 +943000 ekin = 11.5993719915505 | erot = 19.1997647093009 | epot = -64.3635875002877 | etot = -33.5644507994363 +944000 ekin = 11.591116393097 | erot = 19.5969000254167 | epot = -64.7524672211801 | etot = -33.5644508026663 +945000 ekin = 11.6394594916683 | erot = 19.9326030632592 | epot = -65.1365133600576 | etot = -33.56445080513 +946000 ekin = 11.7278293647869 | erot = 20.1807231613466 | epot = -65.4730033327469 | etot = -33.5644508066135 +947000 ekin = 11.8456010910349 | erot = 20.3241537585671 | epot = -65.7342056566312 | etot = -33.5644508070293 +948000 ekin = 11.9879925905891 | erot = 20.3564922444528 | epot = -65.9089356414658 | etot = -33.564450806424 +949000 ekin = 12.1551997706618 | erot = 20.2822908926568 | epot = -66.0019414683021 | etot = -33.5644508049834 +950000 ekin = 12.3510408582428 | erot = 20.1156595852263 | epot = -66.0311512464897 | etot = -33.5644508030205 +951000 ekin = 12.5812930342184 | erot = 19.8773156458908 | epot = -66.0230594810216 | etot = -33.5644508009124 +952000 ekin = 12.8471183992429 | erot = 19.5848425527081 | epot = -65.9964117535253 | etot = -33.5644508015743 +953000 ekin = 13.1479143766235 | erot = 19.2558560123375 | epot = -65.9682211888452 | etot = -33.5644507998843 +954000 ekin = 13.4859607016749 | erot = 18.9116613752366 | epot = -65.9620728756609 | etot = -33.5644507987494 +955000 ekin = 13.8607396886139 | erot = 18.5688220608356 | epot = -65.9940125476709 | etot = -33.5644507982214 +956000 ekin = 14.2684790839254 | erot = 18.2386766853017 | epot = -66.0716065674655 | etot = -33.5644507982384 +957000 ekin = 14.7022261502645 | erot = 17.9280211817306 | epot = -66.1946981306621 | etot = -33.5644507986669 +958000 ekin = 15.1523557015762 | erot = 17.6404101744164 | epot = -66.3572166753395 | etot = -33.5644507993469 +959000 ekin = 15.6074014601803 | erot = 17.3776018534993 | epot = -66.5494541137976 | etot = -33.5644508001179 +960000 ekin = 16.0551055261351 | erot = 17.1408213325793 | epot = -66.7603776595324 | etot = -33.5644508008181 +961000 ekin = 16.483819511843 | erot = 16.9315994951715 | epot = -66.9798698083909 | etot = -33.5644508013764 +962000 ekin = 16.8831178337395 | erot = 16.7524507837121 | epot = -67.2000194191554 | etot = -33.5644508017038 +963000 ekin = 17.2446402411808 | erot = 16.6070592916238 | epot = -67.4161503345794 | etot = -33.5644508017749 +964000 ekin = 17.5626944186329 | erot = 16.5001400673231 | epot = -67.6272852875597 | etot = -33.5644508016037 +965000 ekin = 17.8343164080137 | erot = 16.4370960223934 | epot = -67.8358632316613 | etot = -33.5644508012542 +966000 ekin = 18.058881794858 | erot = 16.4234839407457 | epot = -68.0468165364294 | etot = -33.5644508008257 +967000 ekin = 18.2373393553309 | erot = 16.4643418581003 | epot = -68.2661320138667 | etot = -33.5644508004355 +968000 ekin = 18.3712253334182 | erot = 16.5634469055311 | epot = -68.4991230391516 | etot = -33.5644508002023 +969000 ekin = 18.4616731642916 | erot = 16.7225928674224 | epot = -68.748716831933 | etot = -33.564450800219 +970000 ekin = 18.508642391898 | erot = 16.9409874226402 | epot = -69.014080615083 | etot = -33.5644508005448 +971000 ekin = 18.5105217351456 | erot = 17.2148322274807 | epot = -69.2898047638157 | etot = -33.5644508011893 +972000 ekin = 18.4641879057989 | erot = 17.5371342370508 | epot = -69.5657729449732 | etot = -33.5644508021236 +973000 ekin = 18.3654967925945 | erot = 17.8977436591339 | epot = -69.8276912550097 | etot = -33.5644508032813 +974000 ekin = 18.2101154179932 | erot = 18.2835968472234 | epot = -70.0581630697874 | etot = -33.5644508045708 +975000 ekin = 17.9945660115437 | erot = 18.6791515809232 | epot = -70.2381683983514 | etot = -33.5644508058845 +976000 ekin = 17.7173305275788 | erot = 19.0670257035496 | epot = -70.3488070382366 | etot = -33.5644508071083 +977000 ekin = 17.3798453157079 | erot = 19.4288693588492 | epot = -70.3731654826817 | etot = -33.5644508081246 +978000 ekin = 16.9872046651528 | erot = 19.7465105308244 | epot = -70.2981660048043 | etot = -33.5644508088271 +979000 ekin = 16.5484156632796 | erot = 20.0033999568713 | epot = -70.1162664292717 | etot = -33.5644508091207 +980000 ekin = 16.0760394561679 | erot = 20.1863036337654 | epot = -69.8267938958194 | etot = -33.5644508058861 +981000 ekin = 15.5958799206067 | erot = 20.2892058118436 | epot = -69.4495365390975 | etot = -33.5644508066472 +982000 ekin = 15.0884229209118 | erot = 20.3042917721005 | epot = -68.9571655433623 | etot = -33.56445085035 +983000 ekin = 14.6278058930741 | erot = 20.1974254363095 | epot = -68.3896821374305 | etot = -33.5644508080469 +984000 ekin = 14.4857180537849 | erot = 20.0570072753869 | epot = -68.1071761999148 | etot = -33.5644508707431 +985000 ekin = 14.2080884745897 | erot = 19.919276344842 | epot = -67.6918156218487 | etot = -33.564450802417 +986000 ekin = 13.9758844712272 | erot = 19.8429645358536 | epot = -67.3832998071099 | etot = -33.5644508000291 +987000 ekin = 13.8444879396752 | erot = 19.8435554330973 | epot = -67.2524941798934 | etot = -33.5644508071209 +988000 ekin = 13.7899575635179 | erot = 19.8765535654025 | epot = -67.2309619340325 | etot = -33.5644508051121 +989000 ekin = 13.7826987510727 | erot = 19.9896359806756 | epot = -67.3367855381806 | etot = -33.5644508064323 +990000 ekin = 13.8064597723693 | erot = 20.1866383120656 | epot = -67.5575488929868 | etot = -33.5644508085519 +991000 ekin = 13.844476200064 | erot = 20.4553568023019 | epot = -67.8642838132361 | etot = -33.5644508108702 +992000 ekin = 13.8831356334462 | erot = 20.7777558499506 | epot = -68.2253422960729 | etot = -33.5644508126761 +993000 ekin = 13.9170731635836 | erot = 21.135407615501 | epot = -68.6169315925055 | etot = -33.564450813421 +994000 ekin = 13.9526839660428 | erot = 21.5142214171928 | epot = -69.0313561961371 | etot = -33.5644508129016 +995000 ekin = 14.0087176813023 | erot = 21.9069609070435 | epot = -69.480129399738 | etot = -33.5644508113922 +996000 ekin = 14.1134296875285 | erot = 22.3130050689718 | epot = -69.9908855656615 | etot = -33.5644508091613 +997000 ekin = 14.3000196822843 | erot = 22.7364207784144 | epot = -70.6008912675636 | etot = -33.5644508068649 +998000 ekin = 14.6010980656079 | erot = 23.1830420844189 | epot = -71.3485909550456 | etot = -33.5644508050188 +999000 ekin = 15.0427312776222 | erot = 23.657392608768 | epot = -72.2645746968681 | etot = -33.5644508104779 +1000000 ekin = 15.613660129969 | erot = 24.1382006023969 | epot = -73.3163115458147 | etot = -33.5644508134487 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160068 39304000 +Loop time of 19.2077 on 1 procs for 1000000 steps with 16 atoms + +Performance: 76.739 ns/day, 0.313 hours/ns, 52062.405 timesteps/s, 832.998 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.095 | 16.095 | 16.095 | 0.0 | 83.79 +Bond | 0.6748 | 0.6748 | 0.6748 | 0.0 | 3.51 +Neigh | 0.007855 | 0.007855 | 0.007855 | 0.0 | 0.04 +Comm | 0.27635 | 0.27635 | 0.27635 | 0.0 | 1.44 +Output | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.79 +Modify | 1.7313 | 1.7313 | 1.7313 | 0.0 | 9.01 +Other | | 0.2709 | | | 1.41 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..794ac22a91 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 @@ -0,0 +1,1111 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041998 | etot = -33.5644496937295 +2000 ekin = 16.6191649168147 | erot = 16.5684372137643 | epot = -66.7520518221219 | etot = -33.5644496915429 +3000 ekin = 16.9230904408654 | erot = 16.5204480451832 | epot = -67.0079881759691 | etot = -33.5644496899204 +4000 ekin = 17.2772162612591 | erot = 16.49867929322 | epot = -67.3403452437715 | etot = -33.5644496892924 +5000 ekin = 17.6866959075726 | erot = 16.5050138456572 | epot = -67.7561594428204 | etot = -33.5644496895906 +6000 ekin = 18.1531343302964 | erot = 16.5325161302815 | epot = -68.2501001506509 | etot = -33.564449690073 +7000 ekin = 18.680653493314 | erot = 16.5738535187235 | epot = -68.8189567014344 | etot = -33.5644496893969 +8000 ekin = 19.2766528199695 | erot = 16.6261515879628 | epot = -69.4672540969553 | etot = -33.564449689023 +9000 ekin = 19.9461490397319 | erot = 16.6908475985738 | epot = -70.201446326231 | etot = -33.5644496879253 +10000 ekin = 20.6973181248474 | erot = 16.7772960438528 | epot = -71.039063854854 | etot = -33.5644496861538 +11000 ekin = 21.539522624792 | erot = 16.9014209971989 | epot = -72.0053933083053 | etot = -33.5644496863144 +12000 ekin = 22.4717498465051 | erot = 17.0791755563662 | epot = -73.1153750880493 | etot = -33.5644496851781 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816828 | etot = -33.5644496847026 +14000 ekin = 24.6044210071246 | erot = 17.6425688028838 | epot = -75.8114394947881 | etot = -33.5644496847798 +15000 ekin = 25.7999389267744 | erot = 18.0453525578634 | epot = -77.4097411694886 | etot = -33.5644496848508 +16000 ekin = 27.0739775537123 | erot = 18.5361142332912 | epot = -79.1745414730767 | etot = -33.5644496860731 +17000 ekin = 28.4119581304118 | erot = 19.1137262760959 | epot = -81.0901340949635 | etot = -33.5644496884557 +18000 ekin = 29.7909545183303 | erot = 19.7704759932755 | epot = -83.1258802031785 | etot = -33.5644496915727 +19000 ekin = 31.1831510307732 | erot = 20.4915974540495 | epot = -85.2391981805601 | etot = -33.5644496957374 +20000 ekin = 32.5560965367943 | erot = 21.2528351748734 | epot = -87.3733814125724 | etot = -33.5644497009047 +21000 ekin = 33.868330987566 | erot = 22.0156446407476 | epot = -89.4484253379455 | etot = -33.5644497096318 +22000 ekin = 35.0747510230858 | erot = 22.7306302808711 | epot = -91.3698310187509 | etot = -33.564449714794 +23000 ekin = 36.1427935644227 | erot = 23.3543658008634 | epot = -93.0616090845426 | etot = -33.5644497192564 +24000 ekin = 37.0484240543211 | erot = 23.8536351256838 | epot = -94.4665089004161 | etot = -33.5644497204113 +25000 ekin = 37.7873483857427 | erot = 24.2156130941775 | epot = -95.5674111990494 | etot = -33.5644497191292 +26000 ekin = 38.3695951222899 | erot = 24.4472028227103 | epot = -96.3812476612834 | etot = -33.5644497162832 +27000 ekin = 38.8142451991145 | erot = 24.5696496438673 | epot = -96.9483445558084 | etot = -33.5644497128266 +28000 ekin = 39.1436511594781 | erot = 24.6108705414904 | epot = -97.3189714104584 | etot = -33.5644497094899 +29000 ekin = 39.3799077053091 | erot = 24.5987493007977 | epot = -97.5431067127119 | etot = -33.5644497066052 +30000 ekin = 39.5437187767927 | erot = 24.5572061990977 | epot = -97.6653746802842 | etot = -33.5644497043938 +31000 ekin = 39.6556538792225 | erot = 24.5025482878245 | epot = -97.7226518696582 | etot = -33.5644497026112 +32000 ekin = 39.7376908979144 | erot = 24.4447365565287 | epot = -97.7468771552201 | etot = -33.5644497007771 +33000 ekin = 39.8178410436037 | erot = 24.3917276701332 | epot = -97.7740184125884 | etot = -33.5644496988515 +34000 ekin = 39.927618714488 | erot = 24.3494773308408 | epot = -97.8415457422131 | etot = -33.5644496968843 +35000 ekin = 40.0972017271435 | erot = 24.3220925820223 | epot = -97.9837440042509 | etot = -33.564449695085 +36000 ekin = 40.3554758289768 | erot = 24.3121132861349 | epot = -98.2320388089531 | etot = -33.5644496938414 +37000 ekin = 40.7253172241835 | erot = 24.319453116459 | epot = -98.6092200342501 | etot = -33.5644496936077 +38000 ekin = 41.2184614577313 | erot = 24.3399425110989 | epot = -99.1228536635565 | etot = -33.5644496947263 +39000 ekin = 41.8315835745705 | erot = 24.3642621379391 | epot = -99.7602954097928 | etot = -33.5644496972833 +40000 ekin = 42.5444333388241 | erot = 24.3777906096182 | epot = -100.486673649662 | etot = -33.5644497012195 +41000 ekin = 43.3221534386097 | erot = 24.3619359806971 | epot = -101.248539124814 | etot = -33.5644497055069 +42000 ekin = 44.1232219530953 | erot = 24.2968159626988 | epot = -101.984487625362 | etot = -33.564449709568 +43000 ekin = 44.904300844132 | erot = 24.1647850477408 | epot = -102.633535604778 | etot = -33.5644497129052 +44000 ekin = 45.6258073685734 | erot = 23.9537754776322 | epot = -103.144032561023 | etot = -33.5644497148173 +45000 ekin = 46.2557013508695 | erot = 23.6596129163771 | epot = -103.479763983876 | etot = -33.5644497166297 +46000 ekin = 46.7711396854538 | erot = 23.2746461161496 | epot = -103.610235519163 | etot = -33.5644497175596 +47000 ekin = 47.1576706465393 | erot = 22.7983985986729 | epot = -103.520518961432 | etot = -33.5644497162194 +48000 ekin = 47.4067411848207 | erot = 22.2418927069086 | epot = -103.213083606725 | etot = -33.5644497149953 +49000 ekin = 47.5134307536654 | erot = 21.6212608371917 | epot = -102.69914130377 | etot = -33.564449712913 +50000 ekin = 47.4750496002015 | erot = 20.9637753825402 | epot = -102.0032746914 | etot = -33.5644497086583 +51000 ekin = 47.2893433305643 | erot = 20.3140174296325 | epot = -101.167810469159 | etot = -33.5644497089619 +52000 ekin = 46.9527474071891 | erot = 19.6808685522296 | epot = -100.198065668178 | etot = -33.5644497087591 +53000 ekin = 46.4669221029446 | erot = 19.0628634962124 | epot = -99.0942353064246 | etot = -33.5644497072675 +54000 ekin = 45.8347987943741 | erot = 18.4752794596828 | epot = -97.8745279599047 | etot = -33.5644497058478 +55000 ekin = 45.0590316628642 | erot = 17.9341671577877 | epot = -96.5576485255772 | etot = -33.5644497049254 +56000 ekin = 44.1409291390466 | erot = 17.4520797326575 | epot = -95.1574585762252 | etot = -33.5644497045211 +57000 ekin = 43.0792908324229 | erot = 17.0373342694525 | epot = -93.6810748066133 | etot = -33.5644497047379 +58000 ekin = 41.8704923540616 | erot = 16.6939394056078 | epot = -92.1288814650828 | etot = -33.5644497054134 +59000 ekin = 40.5509408803243 | erot = 16.4316140927963 | epot = -90.5470046657502 | etot = -33.5644496926296 +60000 ekin = 39.1975830612683 | erot = 16.2583411314117 | epot = -89.0203738856281 | etot = -33.564449692948 +61000 ekin = 35.7114984384268 | erot = 15.7928074869535 | epot = -85.0687559055495 | etot = -33.5644499801692 +62000 ekin = 34.7372517506983 | erot = 15.8094409096042 | epot = -84.1111427027985 | etot = -33.564450042496 +63000 ekin = 35.8178089566995 | erot = 16.1653492511937 | epot = -85.5476088513059 | etot = -33.5644506434127 +64000 ekin = 34.8692363703958 | erot = 16.1670101597179 | epot = -84.6006971860838 | etot = -33.5644506559701 +65000 ekin = 33.846449455545 | erot = 16.1402632189654 | epot = -83.5511633293456 | etot = -33.5644506548352 +66000 ekin = 32.7636419796978 | erot = 16.0751240440806 | epot = -82.4032166770508 | etot = -33.5644506532724 +67000 ekin = 31.6420680628897 | erot = 15.970564295673 | epot = -81.1770830093356 | etot = -33.5644506507729 +68000 ekin = 30.5061166759974 | erot = 15.8342590047108 | epot = -79.904826328435 | etot = -33.5644506477268 +69000 ekin = 29.3793899831146 | erot = 15.6784092891742 | epot = -78.6222499180456 | etot = -33.5644506457568 +70000 ekin = 28.2842777970645 | erot = 15.5192251789786 | epot = -77.3679536187083 | etot = -33.5644506426651 +71000 ekin = 27.2428007223146 | erot = 15.3775924468384 | epot = -76.1848438089721 | etot = -33.5644506398192 +72000 ekin = 26.2738583640503 | erot = 15.2738682128135 | epot = -75.1121772142993 | etot = -33.5644506374354 +73000 ekin = 25.3929266243352 | erot = 15.2252389252993 | epot = -74.1826161852624 | etot = -33.5644506356278 +74000 ekin = 24.6118800235924 | erot = 15.2440811522979 | epot = -73.4204118109397 | etot = -33.5644506350493 +75000 ekin = 23.9285421197386 | erot = 15.2937064902862 | epot = -72.7866996078894 | etot = -33.5644509978646 +76000 ekin = 23.6014258497366 | erot = 14.5530249139085 | epot = -71.7189013877723 | etot = -33.5644506241273 +77000 ekin = 24.0021186681998 | erot = 14.6672556253499 | epot = -72.2338249120015 | etot = -33.5644506184517 +78000 ekin = 23.7667117018473 | erot = 14.8821032755388 | epot = -72.2132655967964 | etot = -33.5644506194103 +79000 ekin = 23.6362408803455 | erot = 15.1573231058556 | epot = -72.3580146069965 | etot = -33.5644506207955 +80000 ekin = 23.6008292998183 | erot = 15.4801164769237 | epot = -72.6453963992505 | etot = -33.5644506225085 +81000 ekin = 23.6479278988512 | erot = 15.8366782045229 | epot = -73.0490567276813 | etot = -33.5644506243072 +82000 ekin = 23.763195852744 | erot = 16.2135577483195 | epot = -73.541204227137 | etot = -33.5644506260735 +83000 ekin = 23.93133805131 | erot = 16.5989137528028 | epot = -74.0947024318273 | etot = -33.5644506277145 +84000 ekin = 24.1405337461498 | erot = 16.9832739889214 | epot = -74.6882583637893 | etot = -33.5644506287181 +85000 ekin = 24.3851366362468 | erot = 17.3594190811792 | epot = -75.3090063475356 | etot = -33.5644506301095 +86000 ekin = 24.6499622429188 | erot = 17.7229731863038 | epot = -75.937386060464 | etot = -33.5644506312414 +87000 ekin = 24.9195866966175 | erot = 18.0734917202536 | epot = -76.5575290489239 | etot = -33.5644506320529 +88000 ekin = 25.1793742014134 | erot = 18.4146339772087 | epot = -77.1584588111687 | etot = -33.5644506325466 +89000 ekin = 25.4156568494637 | erot = 18.753968669385 | epot = -77.7340761514942 | etot = -33.5644506326455 +90000 ekin = 25.6096840035671 | erot = 19.1040901404621 | epot = -78.2782247770918 | etot = -33.5644506330626 +91000 ekin = 25.7348417969792 | erot = 19.4865010462193 | epot = -78.7857934757851 | etot = -33.5644506325866 +92000 ekin = 25.7824117490222 | erot = 19.9168308436387 | epot = -79.2636932257648 | etot = -33.5644506331039 +93000 ekin = 25.7436484203088 | erot = 20.4015276208854 | epot = -79.7096266744372 | etot = -33.564450633243 +94000 ekin = 25.6107487399104 | erot = 20.949881961115 | epot = -80.1250813341981 | etot = -33.5644506331727 +95000 ekin = 25.3788454256131 | erot = 21.5718811146881 | epot = -80.5151771730697 | etot = -33.5644506327685 +96000 ekin = 25.0476635684687 | erot = 22.2778886106639 | epot = -80.8900028110571 | etot = -33.5644506319245 +97000 ekin = 24.6228037012584 | erot = 23.0785820232847 | epot = -81.2658363557742 | etot = -33.564450631231 +98000 ekin = 24.1163650303316 | erot = 23.980262455687 | epot = -81.6610781157268 | etot = -33.5644506297082 +99000 ekin = 23.5467601995482 | erot = 24.9897227937605 | epot = -82.1009336213136 | etot = -33.5644506280048 +100000 ekin = 22.9377076830221 | erot = 26.112544428779 | epot = -82.6147027382293 | etot = -33.5644506264282 +101000 ekin = 22.3162402354096 | erot = 27.3495277986626 | epot = -83.2302186594371 | etot = -33.5644506253649 +102000 ekin = 21.7099673799529 | erot = 28.6941289887159 | epot = -83.9685469938564 | etot = -33.5644506251876 +103000 ekin = 21.1440927333112 | erot = 30.1304131051784 | epot = -84.8389564645821 | etot = -33.5644506260925 +104000 ekin = 20.639036073264 | erot = 31.6318076720505 | epot = -85.8352943737208 | etot = -33.5644506284063 +105000 ekin = 20.2097356177992 | erot = 33.155951127779 | epot = -86.9301373769384 | etot = -33.5644506313601 +106000 ekin = 19.8659962936204 | erot = 34.6591523175009 | epot = -88.0895992441982 | etot = -33.5644506330769 +107000 ekin = 19.6196926152642 | erot = 36.1003389899193 | epot = -89.2844822415487 | etot = -33.5644506363652 +108000 ekin = 19.4737764770437 | erot = 37.4404659122968 | epot = -90.4786930287769 | etot = -33.5644506394364 +109000 ekin = 19.4257211237998 | erot = 38.6395727467532 | epot = -91.6297445157463 | etot = -33.5644506451932 +110000 ekin = 19.4643317381198 | erot = 39.6495422786743 | epot = -92.6783246653681 | etot = -33.564450648574 +111000 ekin = 19.5812097010477 | erot = 40.4340503208624 | epot = -93.5797106732505 | etot = -33.5644506513404 +112000 ekin = 19.7688752467926 | erot = 40.9641614007962 | epot = -94.297487301236 | etot = -33.5644506536472 +113000 ekin = 20.0199352606443 | erot = 41.2235617686336 | epot = -94.8079476827577 | etot = -33.5644506534798 +114000 ekin = 20.3316783135453 | erot = 41.2208106095024 | epot = -95.1169395739077 | etot = -33.56445065086 +115000 ekin = 20.7092934859803 | erot = 40.9902193450322 | epot = -95.2639634785888 | etot = -33.5644506475763 +116000 ekin = 21.1584070130043 | erot = 40.5711692188877 | epot = -95.2940268780899 | etot = -33.5644506461979 +117000 ekin = 21.6717401642267 | erot = 40.0068194492192 | epot = -95.2430102574592 | etot = -33.5644506440133 +118000 ekin = 22.2304498749665 | erot = 39.3449170916981 | epot = -95.1398176087205 | etot = -33.5644506420559 +119000 ekin = 22.8040322747498 | erot = 38.6279078104772 | epot = -94.9963907285437 | etot = -33.5644506433167 +120000 ekin = 23.3636455910773 | erot = 37.8733163419346 | epot = -94.8014125775743 | etot = -33.5644506445623 +121000 ekin = 23.8883342479557 | erot = 37.0853024873734 | epot = -94.5380873807793 | etot = -33.5644506454502 +122000 ekin = 24.3628295450724 | erot = 36.2617521254169 | epot = -94.1890323184744 | etot = -33.5644506479851 +123000 ekin = 24.7728939422973 | erot = 35.3896441641822 | epot = -93.7269887541634 | etot = -33.564450647684 +124000 ekin = 25.1206142173503 | erot = 34.4655545655721 | epot = -93.1506194284831 | etot = -33.5644506455608 +125000 ekin = 25.4216604350096 | erot = 33.503516320942 | epot = -92.4896273979272 | etot = -33.5644506419756 +126000 ekin = 25.6927735129487 | erot = 32.5281184075612 | epot = -91.7853425611144 | etot = -33.5644506406046 +127000 ekin = 25.9460883081157 | erot = 31.5650113724921 | epot = -91.0755503181686 | etot = -33.5644506375608 +128000 ekin = 26.1993872383113 | erot = 30.6366650539312 | epot = -90.4005029275328 | etot = -33.5644506352904 +129000 ekin = 26.4652741312988 | erot = 29.761033950875 | epot = -89.790758715097 | etot = -33.5644506329232 +130000 ekin = 26.7486727551143 | erot = 28.9506137583675 | epot = -89.2637371464425 | etot = -33.5644506329608 +131000 ekin = 27.0469092028967 | erot = 28.2034442942545 | epot = -88.8148041302784 | etot = -33.5644506331273 +132000 ekin = 27.354287486523 | erot = 27.516081388701 | epot = -88.4348195084624 | etot = -33.5644506332384 +133000 ekin = 27.6627378161327 | erot = 26.888810791231 | epot = -88.1159992405597 | etot = -33.564450633196 +134000 ekin = 27.967292318186 | erot = 26.3214524159643 | epot = -87.8531953671446 | etot = -33.5644506329943 +135000 ekin = 28.2641150378973 | erot = 25.8141340320123 | epot = -87.6426997025848 | etot = -33.5644506326751 +136000 ekin = 28.5509978141275 | erot = 25.3673179322137 | epot = -87.4827663786045 | etot = -33.5644506322633 +137000 ekin = 28.8259159092095 | erot = 24.9801644637669 | epot = -87.3705310053013 | etot = -33.5644506323249 +138000 ekin = 29.0842610649225 | erot = 24.6492546073972 | epot = -87.2979663044031 | etot = -33.5644506320834 +139000 ekin = 29.3272222877147 | erot = 24.3700782380114 | epot = -87.2617511574221 | etot = -33.5644506316961 +140000 ekin = 29.5579798491409 | erot = 24.1376580585839 | epot = -87.2600885391577 | etot = -33.5644506314329 +141000 ekin = 29.7799846346147 | erot = 23.946242993064 | epot = -87.2906782589293 | etot = -33.5644506312505 +142000 ekin = 29.9959841884821 | erot = 23.7899704636108 | epot = -87.3504052832972 | etot = -33.5644506312043 +143000 ekin = 30.20703491277 | erot = 23.6632996950733 | epot = -87.4347852391637 | etot = -33.5644506313204 +144000 ekin = 30.411884002902 | erot = 23.5613798569439 | epot = -87.537714491437 | etot = -33.564450631591 +145000 ekin = 30.606845687222 | erot = 23.4803656669174 | epot = -87.6516619861197 | etot = -33.5644506319804 +146000 ekin = 30.786123077816 | erot = 23.4176420010831 | epot = -87.7682157113377 | etot = -33.5644506324387 +147000 ekin = 30.9424364770354 | erot = 23.3719366394343 | epot = -87.878823749381 | etot = -33.5644506329113 +148000 ekin = 31.0677916134895 | erot = 23.343321608025 | epot = -87.9755638548643 | etot = -33.5644506333498 +149000 ekin = 31.1542520331538 | erot = 23.3331254537238 | epot = -88.0518281205882 | etot = -33.5644506337106 +150000 ekin = 31.1946418128191 | erot = 23.3437996409618 | epot = -88.1028920877408 | etot = -33.5644506339599 +151000 ekin = 31.183806383935 | erot = 23.3785936220274 | epot = -88.1268506398047 | etot = -33.5644506338423 +152000 ekin = 31.1202290278342 | erot = 23.4412183836801 | epot = -88.1258980452558 | etot = -33.5644506337415 +153000 ekin = 31.0032553217694 | erot = 23.5372189789098 | epot = -88.1049249338573 | etot = -33.5644506331782 +154000 ekin = 30.8354559406818 | erot = 23.6729952127027 | epot = -88.0729017863056 | etot = -33.5644506329211 +155000 ekin = 30.6186135870613 | erot = 23.8551009557717 | epot = -88.0381651751801 | etot = -33.564450632347 +156000 ekin = 30.3571457582689 | erot = 24.0914721103803 | epot = -88.0130685002393 | etot = -33.5644506315902 +157000 ekin = 30.057410850046 | erot = 24.3907046676107 | epot = -88.012566148493 | etot = -33.5644506308362 +158000 ekin = 29.7256756923437 | erot = 24.762556719639 | epot = -88.0526830421884 | etot = -33.5644506302057 +159000 ekin = 29.3667041508031 | erot = 25.2124449846246 | epot = -88.1435997656418 | etot = -33.5644506302141 +160000 ekin = 28.9829375848383 | erot = 25.7406189361283 | epot = -88.2880071520223 | etot = -33.5644506310558 +161000 ekin = 28.5708031098758 | erot = 26.3449808633592 | epot = -88.4802346049617 | etot = -33.5644506317267 +162000 ekin = 28.1278607476191 | erot = 27.0188065006254 | epot = -88.7111178809976 | etot = -33.564450632753 +163000 ekin = 27.6515523776561 | erot = 27.7508923428494 | epot = -88.9668953542198 | etot = -33.5644506337143 +164000 ekin = 27.1398166575548 | erot = 28.5265897115537 | epot = -89.2308570046245 | etot = -33.564450635516 +165000 ekin = 26.59018012942 | erot = 29.3236809534503 | epot = -89.4783117201368 | etot = -33.5644506372666 +166000 ekin = 26.0027550424038 | erot = 30.1148491025895 | epot = -89.6820547838353 | etot = -33.564450638842 +167000 ekin = 25.3815734826451 | erot = 30.8714146428701 | epot = -89.8174387656406 | etot = -33.5644506401255 +168000 ekin = 24.7338280126237 | erot = 31.5656853660197 | epot = -89.8639640196521 | etot = -33.5644506410087 +169000 ekin = 24.0691061638315 | erot = 32.1733410341242 | epot = -89.8068978394117 | etot = -33.564450641456 +170000 ekin = 23.3986380903856 | erot = 32.6761770397929 | epot = -89.6392657713649 | etot = -33.5644506411864 +171000 ekin = 22.7350947047576 | erot = 33.0649339609238 | epot = -89.3644793058787 | etot = -33.5644506401972 +172000 ekin = 22.0927595064345 | erot = 33.3397459263048 | epot = -88.9969560711814 | etot = -33.5644506384421 +173000 ekin = 21.4881436133131 | erot = 33.5098602953131 | epot = -88.5624545444177 | etot = -33.5644506357915 +174000 ekin = 20.9424106184029 | erot = 33.5950638981387 | epot = -88.1019251458152 | etot = -33.5644506292736 +175000 ekin = 20.4887725385188 | erot = 33.6332952588445 | epot = -87.6865184248663 | etot = -33.5644506275031 +176000 ekin = 20.1459992745576 | erot = 33.6413286939825 | epot = -87.351778594707 | etot = -33.564450626167 +177000 ekin = 19.9273952403355 | erot = 33.6264319072463 | epot = -87.1182777732003 | etot = -33.5644506256185 +178000 ekin = 19.8405268115202 | erot = 33.5862782738567 | epot = -86.9912557124967 | etot = -33.5644506271198 +179000 ekin = 19.8828425829329 | erot = 33.5043404166444 | epot = -86.9516336276337 | etot = -33.5644506280564 +180000 ekin = 20.0524881206169 | erot = 33.3671042345424 | epot = -86.9840429849014 | etot = -33.5644506297421 +181000 ekin = 20.3414841297263 | erot = 33.1581782006462 | epot = -87.0641129622371 | etot = -33.5644506318646 +182000 ekin = 20.7352057198159 | erot = 32.8612622822523 | epot = -87.1609186361345 | etot = -33.5644506340663 +183000 ekin = 21.2137106223586 | erot = 32.4647477949406 | epot = -87.2429090531987 | etot = -33.5644506358994 +184000 ekin = 21.7537587720613 | erot = 31.9655803613327 | epot = -87.2837897705835 | etot = -33.5644506371895 +185000 ekin = 22.3286746031838 | erot = 31.3708022039154 | epot = -87.263927444786 | etot = -33.5644506376868 +186000 ekin = 22.9115100132845 | erot = 30.6990331536428 | epot = -87.1749938042474 | etot = -33.5644506373201 +187000 ekin = 23.4775030152572 | erot = 29.9792070479707 | epot = -87.0211606994407 | etot = -33.5644506362127 +188000 ekin = 24.0059463479901 | erot = 29.2469949106332 | epot = -86.8173918933289 | etot = -33.5644506347057 +189000 ekin = 24.4809955944174 | erot = 28.5392131436642 | epot = -86.5846593713795 | etot = -33.5644506332979 +190000 ekin = 24.8911658073071 | erot = 27.8871249849441 | epot = -86.3427414247871 | etot = -33.5644506325359 +191000 ekin = 25.2275609419512 | erot = 27.3101259966536 | epot = -86.1021375715765 | etot = -33.5644506329717 +192000 ekin = 25.4831011426741 | erot = 26.8121375634346 | epot = -85.8596893403555 | etot = -33.5644506342468 +193000 ekin = 25.2930335715097 | erot = 26.641089195829 | epot = -85.4985734034392 | etot = -33.5644506361005 +194000 ekin = 25.0352601614021 | erot = 26.652526548361 | epot = -85.2522373921847 | etot = -33.5644506824216 +195000 ekin = 25.0363508840831 | erot = 26.2378500699574 | epot = -84.838651623646 | etot = -33.5644506696055 +196000 ekin = 24.9648942549683 | erot = 25.7868302418778 | epot = -84.3161751669049 | etot = -33.5644506700588 +197000 ekin = 24.8200850732436 | erot = 25.3002719383815 | epot = -83.684807680627 | etot = -33.5644506690019 +198000 ekin = 24.6172884588533 | erot = 24.7762496503829 | epot = -82.957988775829 | etot = -33.5644506665928 +199000 ekin = 24.3770483830299 | erot = 24.2259949153857 | epot = -82.1674939619529 | etot = -33.5644506635372 +200000 ekin = 24.122436002035 | erot = 23.6691820640912 | epot = -81.3560687261623 | etot = -33.5644506600361 +201000 ekin = 23.8775516468524 | erot = 23.129174398578 | epot = -80.5711767022531 | etot = -33.5644506568227 +202000 ekin = 23.6646103059802 | erot = 22.6276096876317 | epot = -79.856670647895 | etot = -33.5644506542831 +203000 ekin = 23.5017139925634 | erot = 22.1809863327408 | epot = -79.2471509779163 | etot = -33.5644506526121 +204000 ekin = 23.4012931943709 | erot = 21.7992926193403 | epot = -78.7650364652273 | etot = -33.564450651516 +205000 ekin = 23.3698442687857 | erot = 21.4883950765935 | epot = -78.4226899967305 | etot = -33.5644506513513 +206000 ekin = 23.4080277663952 | erot = 21.2503388252223 | epot = -78.222817243383 | etot = -33.5644506517654 +207000 ekin = 23.510672424505 | erot = 21.0828853352514 | epot = -78.1580084122941 | etot = -33.5644506525377 +208000 ekin = 23.668353418069 | erot = 20.9827921925506 | epot = -78.2155962640904 | etot = -33.5644506534708 +209000 ekin = 23.8319531636404 | erot = 20.8686960092894 | epot = -78.2650998050505 | etot = -33.5644506321207 +210000 ekin = 24.1634900876545 | erot = 20.8246815259943 | epot = -78.5526222834943 | etot = -33.5644506698455 +211000 ekin = 24.4545474929207 | erot = 20.8320949387518 | epot = -78.8510930934304 | etot = -33.564450661758 +212000 ekin = 24.7210588847004 | erot = 20.8889178093638 | epot = -79.1744273565512 | etot = -33.564450662487 +213000 ekin = 24.9762555918736 | erot = 20.995657067092 | epot = -79.5363633251364 | etot = -33.5644506661708 +214000 ekin = 25.2054830046564 | erot = 21.1345527593257 | epot = -79.904486431005 | etot = -33.5644506670229 +215000 ekin = 25.4055444850595 | erot = 21.2948000239986 | epot = -80.2647951766001 | etot = -33.564450667542 +216000 ekin = 25.5773395550173 | erot = 21.4659469017842 | epot = -80.6077371248694 | etot = -33.5644506680679 +217000 ekin = 25.7224226234168 | erot = 21.6383314527717 | epot = -80.9252047446809 | etot = -33.5644506684925 +218000 ekin = 25.8456307141236 | erot = 21.7996006617657 | epot = -81.2096820449196 | etot = -33.5644506690303 +219000 ekin = 25.9524523541736 | erot = 21.9358336225136 | epot = -81.4527366463228 | etot = -33.5644506696356 +220000 ekin = 26.0480501371294 | erot = 22.0331400323276 | epot = -81.6456408394172 | etot = -33.5644506699602 +221000 ekin = 26.1377559921142 | erot = 22.0801399062462 | epot = -81.7823465685532 | etot = -33.5644506701928 +222000 ekin = 26.2262421157048 | erot = 22.0692633440543 | epot = -81.859956129764 | etot = -33.564450670005 +223000 ekin = 26.3184403630266 | erot = 21.9982474658049 | epot = -81.8811384982253 | etot = -33.5644506693938 +224000 ekin = 26.4171271373519 | erot = 21.8710288815675 | epot = -81.8526066880913 | etot = -33.5644506691719 +225000 ekin = 26.5225389104719 | erot = 21.6965423523057 | epot = -81.7835319309085 | etot = -33.5644506681309 +226000 ekin = 26.7157923548783 | erot = 21.3119214437842 | epot = -81.5921644821736 | etot = -33.5644506835112 +227000 ekin = 27.2484396437764 | erot = 20.6374955149859 | epot = -81.4503858460509 | etot = -33.5644506872886 +228000 ekin = 27.5078528971482 | erot = 20.2748179574152 | epot = -81.3471215226765 | etot = -33.564450668113 +229000 ekin = 27.6312830550944 | erot = 19.9858964954709 | epot = -81.1816302175473 | etot = -33.564450666982 +230000 ekin = 27.7676058404246 | erot = 19.7189438600613 | epot = -81.0510003675302 | etot = -33.5644506670444 +231000 ekin = 27.9171898995783 | erot = 19.4851196432287 | epot = -80.9667602108582 | etot = -33.5644506680513 +232000 ekin = 28.075807909498 | erot = 19.2892055600519 | epot = -80.9294641380373 | etot = -33.5644506684874 +233000 ekin = 28.2354888581722 | erot = 19.1284398309988 | epot = -80.9283793559407 | etot = -33.5644506667697 +234000 ekin = 28.3953039485459 | erot = 19.0132859353609 | epot = -80.9730405513788 | etot = -33.564450667472 +235000 ekin = 28.5569493494506 | erot = 18.9585387746691 | epot = -81.0799387921407 | etot = -33.564450668021 +236000 ekin = 28.7166448189613 | erot = 18.9671002034186 | epot = -81.2481956905202 | etot = -33.5644506681403 +237000 ekin = 28.8725023819759 | erot = 19.0433381874627 | epot = -81.4802912374047 | etot = -33.5644506679661 +238000 ekin = 29.0257746255977 | erot = 19.1916941122354 | epot = -81.781919405367 | etot = -33.5644506675339 +239000 ekin = 29.1795842186893 | erot = 19.4168064167824 | epot = -82.1608413029194 | etot = -33.5644506674477 +240000 ekin = 29.3337146102013 | erot = 19.7090725309664 | epot = -82.6072378098102 | etot = -33.5644506686425 +241000 ekin = 29.4868078967125 | erot = 20.0596352268188 | epot = -83.1108937928375 | etot = -33.5644506693062 +242000 ekin = 29.6351003169461 | erot = 20.4605457842952 | epot = -83.6600967717312 | etot = -33.5644506704898 +243000 ekin = 29.8921802425375 | erot = 20.6958964400281 | epot = -84.1525273495514 | etot = -33.5644506669859 +244000 ekin = 30.2594419587798 | erot = 20.964961730853 | epot = -84.7888543939581 | etot = -33.5644507043253 +245000 ekin = 30.3074620328625 | erot = 21.308999500704 | epot = -85.1809122847658 | etot = -33.5644507511994 +246000 ekin = 30.6998172933751 | erot = 21.0861202554954 | epot = -85.3503880690886 | etot = -33.5644505202181 +247000 ekin = 31.2652124059134 | erot = 21.7433599271938 | epot = -86.5730230770323 | etot = -33.5644507439251 +248000 ekin = 31.2039013197185 | erot = 22.3578318778188 | epot = -87.1261839420136 | etot = -33.5644507444763 +249000 ekin = 31.0628965882796 | erot = 22.9361503364912 | epot = -87.5634976683527 | etot = -33.5644507435818 +250000 ekin = 30.8544219835667 | erot = 23.4738999845995 | epot = -87.8927727106867 | etot = -33.5644507425205 +251000 ekin = 30.5979929542448 | erot = 23.973249537305 | epot = -88.1356932313339 | etot = -33.5644507397841 +252000 ekin = 30.3186084933224 | erot = 24.447023432737 | epot = -88.3300826628831 | etot = -33.5644507368237 +253000 ekin = 30.0416328683412 | erot = 24.9117142614702 | epot = -88.5177978640591 | etot = -33.5644507342476 +254000 ekin = 29.6651322242409 | erot = 25.3352238225117 | epot = -88.5648072260424 | etot = -33.5644511792898 +255000 ekin = 27.9972596304248 | erot = 25.3436445664535 | epot = -86.9053550133662 | etot = -33.5644508164878 +256000 ekin = 27.4480536507435 | erot = 26.2038023388295 | epot = -87.2163067908443 | etot = -33.5644508012713 +257000 ekin = 28.5107044681316 | erot = 27.5793602338718 | epot = -89.6545158781981 | etot = -33.5644511761947 +258000 ekin = 28.9485040029364 | erot = 27.9141399631527 | epot = -90.4270947740165 | etot = -33.5644508079275 +259000 ekin = 29.1923898090981 | erot = 28.2760336628793 | epot = -91.0328742826499 | etot = -33.5644508106724 +260000 ekin = 29.442065950696 | erot = 28.6795119903338 | epot = -91.6860287571124 | etot = -33.5644508160826 +261000 ekin = 29.6845039883694 | erot = 29.1068404637727 | epot = -92.3557952702589 | etot = -33.5644508181168 +262000 ekin = 29.8834680797453 | erot = 29.5461970803508 | epot = -92.9941159814699 | etot = -33.5644508213738 +263000 ekin = 30.0159351907403 | erot = 29.9649097381375 | epot = -93.5452957538687 | etot = -33.5644508249909 +264000 ekin = 30.0524877646951 | erot = 30.3384906869752 | epot = -93.9554292802054 | etot = -33.5644508285351 +265000 ekin = 29.9659450397006 | erot = 30.6431999053458 | epot = -94.1735957767029 | etot = -33.5644508316564 +266000 ekin = 29.7355380957043 | erot = 30.8554934503359 | epot = -94.1554823800756 | etot = -33.5644508340354 +267000 ekin = 29.350217253122 | erot = 30.9531552650632 | epot = -93.8678233536458 | etot = -33.5644508354606 +268000 ekin = 28.8109215599824 | erot = 30.9159121160793 | epot = -93.2912845119104 | etot = -33.5644508358487 +269000 ekin = 28.1312299025676 | erot = 30.72588001067 | epot = -92.4215607498475 | etot = -33.5644508366099 +270000 ekin = 27.3365120330892 | erot = 30.3685462543054 | epot = -91.2695091419232 | etot = -33.5644508545286 +271000 ekin = 26.4621552466015 | erot = 29.8348321072944 | epot = -89.8614382054951 | etot = -33.5644508515991 +272000 ekin = 25.5514537840266 | erot = 29.1238715109503 | epot = -88.2397761424711 | etot = -33.5644508474942 +273000 ekin = 24.6528090192241 | erot = 28.2453291639337 | epot = -86.4625890255924 | etot = -33.5644508424347 +274000 ekin = 23.821234650199 | erot = 27.2200000603148 | epot = -84.6056855414306 | etot = -33.5644508309167 +275000 ekin = 22.972977788893 | erot = 26.0804823635616 | epot = -82.6179111120453 | etot = -33.5644509595907 +276000 ekin = 22.0549791970788 | erot = 24.8883860441621 | epot = -80.507816055329 | etot = -33.564450814088 +277000 ekin = 22.2918454486476 | erot = 23.6844629884912 | epot = -79.5407594438925 | etot = -33.5644510067537 +278000 ekin = 22.2933944834357 | erot = 22.3796695906513 | epot = -78.237514901963 | etot = -33.5644508278759 +279000 ekin = 22.3659748249692 | erot = 21.1183819744112 | epot = -77.0488076286914 | etot = -33.5644508293109 +280000 ekin = 22.5183002078395 | erot = 19.9334324614475 | epot = -76.0161834966364 | etot = -33.5644508273493 +281000 ekin = 22.7529481191282 | erot = 18.8478601493533 | epot = -75.1652590940401 | etot = -33.5644508255585 +282000 ekin = 23.0795879184844 | erot = 17.877696647541 | epot = -74.5217353872615 | etot = -33.5644508212361 +283000 ekin = 23.5210121271395 | erot = 17.0345324476772 | epot = -74.1199953957519 | etot = -33.5644508209352 +284000 ekin = 24.0799247559117 | erot = 16.3233784659049 | epot = -73.9677540517901 | etot = -33.5644508299735 +285000 ekin = 24.7785446246702 | erot = 15.7478244913859 | epot = -74.0908199422723 | etot = -33.5644508262162 +286000 ekin = 25.6368387345602 | erot = 15.3047487828053 | epot = -74.5060383422943 | etot = -33.5644508249288 +287000 ekin = 26.6214548224918 | erot = 14.9922504829504 | epot = -75.1781561309387 | etot = -33.5644508254965 +288000 ekin = 27.7267158888742 | erot = 14.8012865017222 | epot = -76.092453221868 | etot = -33.5644508312716 +289000 ekin = 28.8920167227402 | erot = 14.7169892845884 | epot = -77.1734568439709 | etot = -33.5644508366423 +290000 ekin = 30.0553666648459 | erot = 14.7251675417739 | epot = -78.3449850482838 | etot = -33.5644508416639 +291000 ekin = 31.1595769632409 | erot = 14.8119291202727 | epot = -79.5359569291001 | etot = -33.5644508455866 +292000 ekin = 32.1608216689788 | erot = 14.9640713088948 | epot = -80.6893438261594 | etot = -33.5644508482858 +293000 ekin = 33.0319319380116 | erot = 15.1681739054538 | epot = -81.7645566935981 | etot = -33.5644508501327 +294000 ekin = 33.7599421346893 | erot = 15.408810677985 | epot = -82.7332036642727 | etot = -33.5644508515984 +295000 ekin = 34.3413485939618 | erot = 15.6673943342359 | epot = -83.5731937811138 | etot = -33.5644508529161 +296000 ekin = 34.7782829446679 | erot = 15.9229210434156 | epot = -84.2656548420787 | etot = -33.5644508539951 +297000 ekin = 35.0767101392297 | erot = 16.1546669536392 | epot = -84.7958279474613 | etot = -33.5644508545924 +298000 ekin = 35.2457989813398 | erot = 16.3457320030263 | epot = -85.1559818388994 | etot = -33.5644508545332 +299000 ekin = 35.2970066855107 | erot = 16.4859983979418 | epot = -85.3474559372914 | etot = -33.5644508538389 +300000 ekin = 35.2422237261552 | erot = 16.573594168153 | epot = -85.380268746981 | etot = -33.5644508526728 +301000 ekin = 35.0916597610679 | erot = 16.6147820199689 | epot = -85.2708926322436 | etot = -33.5644508512068 +302000 ekin = 34.8528128910437 | erot = 16.6227287108284 | epot = -85.0399924513857 | etot = -33.5644508495136 +303000 ekin = 34.5312597670471 | erot = 16.6156181966321 | epot = -84.7113288112829 | etot = -33.5644508476037 +304000 ekin = 34.131367434132 | erot = 16.6227567332235 | epot = -84.3185750111405 | etot = -33.5644508437849 +305000 ekin = 33.6571822643369 | erot = 16.6720234605658 | epot = -83.8936565670678 | etot = -33.5644508421651 +306000 ekin = 33.1151986332002 | erot = 16.7769746117295 | epot = -83.4566240858641 | etot = -33.5644508409344 +307000 ekin = 32.5134330702729 | erot = 16.9437629168019 | epot = -83.0216468273944 | etot = -33.5644508403197 +308000 ekin = 31.8601474906691 | erot = 17.1694637372836 | epot = -82.5940620683869 | etot = -33.5644508404342 +309000 ekin = 31.1628016434418 | erot = 17.4420089824945 | epot = -82.1692614669022 | etot = -33.5644508409659 +310000 ekin = 30.4284939703051 | erot = 17.7430091432334 | epot = -81.7359539560319 | etot = -33.5644508424934 +311000 ekin = 29.6636970636957 | erot = 18.0450727085003 | epot = -81.2732206157428 | etot = -33.5644508435468 +312000 ekin = 28.8763119838117 | erot = 18.3211026917138 | epot = -80.7618655199236 | etot = -33.5644508443981 +313000 ekin = 28.0757317031842 | erot = 18.5482322979291 | epot = -80.1884148456634 | etot = -33.5644508445501 +314000 ekin = 27.2754576014843 | erot = 18.7102692133756 | epot = -79.5501776586764 | etot = -33.5644508438165 +315000 ekin = 26.4927512875096 | erot = 18.8002978244007 | epot = -78.8574999542301 | etot = -33.5644508423198 +316000 ekin = 25.747682520664 | erot = 18.8201859999041 | epot = -78.132319360867 | etot = -33.564450840299 +317000 ekin = 25.0614905058277 | erot = 18.7788964667723 | epot = -77.4048378106377 | etot = -33.5644508380377 +318000 ekin = 24.4546904068649 | erot = 18.6903703700934 | epot = -76.7095116127357 | etot = -33.5644508357774 +319000 ekin = 23.9454326766056 | erot = 18.5716676910418 | epot = -76.0815512013104 | etot = -33.564450833663 +320000 ekin = 23.5484361618332 | erot = 18.4417359442004 | epot = -75.5546229377731 | etot = -33.5644508317395 +321000 ekin = 23.2745454666142 | erot = 18.3209670206188 | epot = -75.159963317225 | etot = -33.5644508299921 +322000 ekin = 23.1307065450427 | erot = 18.2311244116958 | epot = -74.9262817851812 | etot = -33.5644508284427 +323000 ekin = 23.1199305195539 | erot = 18.1948729378857 | epot = -74.8792542846864 | etot = -33.5644508272467 +324000 ekin = 23.2402241371604 | erot = 18.2346442880494 | epot = -75.0393192519605 | etot = -33.5644508267507 +325000 ekin = 23.4710021372648 | erot = 18.3668956954565 | epot = -75.4023486640661 | etot = -33.5644508313448 +326000 ekin = 23.7795455090648 | erot = 18.5932769386575 | epot = -75.9372732822622 | etot = -33.5644508345399 +327000 ekin = 24.1343713308685 | erot = 18.9009306659146 | epot = -76.5997528363167 | etot = -33.5644508395337 +328000 ekin = 24.4953646019599 | erot = 19.2611055950044 | epot = -77.3209210428185 | etot = -33.5644508458542 +329000 ekin = 24.8184483226243 | erot = 19.6309716494425 | epot = -78.0138708244921 | etot = -33.5644508524254 +330000 ekin = 25.0648153577033 | erot = 19.9600875039469 | epot = -78.5893537191492 | etot = -33.564450857499 +331000 ekin = 25.2101383722027 | erot = 20.2008919381154 | epot = -78.9754811706424 | etot = -33.5644508603242 +332000 ekin = 25.2457706638964 | erot = 20.3248269291664 | epot = -79.1350484526804 | etot = -33.5644508596175 +333000 ekin = 25.1861890029755 | erot = 20.3296166389972 | epot = -79.080256497531 | etot = -33.5644508555582 +334000 ekin = 25.06621909807 | erot = 20.2399843242203 | epot = -78.8706542714784 | etot = -33.5644508491881 +335000 ekin = 24.9333683336748 | erot = 20.1009816218885 | epot = -78.5988007975495 | etot = -33.5644508419862 +336000 ekin = 24.8381114575746 | erot = 19.9670256544153 | epot = -78.3695879473404 | etot = -33.5644508353505 +337000 ekin = 24.8247545151604 | erot = 19.8908557635149 | epot = -78.2800611094823 | etot = -33.564450830807 +338000 ekin = 24.9246805342402 | erot = 19.9088859975838 | epot = -78.3980173598233 | etot = -33.5644508279992 +339000 ekin = 25.1522743470225 | erot = 20.043365846569 | epot = -78.7600910209592 | etot = -33.5644508273677 +340000 ekin = 25.5040328015065 | erot = 20.3063243572631 | epot = -79.3748079874543 | etot = -33.5644508286847 +341000 ekin = 25.9593882032928 | erot = 20.6972938179576 | epot = -80.2211328527409 | etot = -33.5644508314906 +342000 ekin = 26.4842114255991 | erot = 21.206040618102 | epot = -81.2547028790046 | etot = -33.5644508353035 +343000 ekin = 27.0356929913546 | erot = 21.8153279723555 | epot = -82.4154718032949 | etot = -33.5644508395848 +344000 ekin = 27.567697334587 | erot = 22.5033872894653 | epot = -83.6355354678824 | etot = -33.5644508438302 +345000 ekin = 28.0359749647809 | erot = 23.2463366467822 | epot = -84.846762459203 | etot = -33.5644508476399 +346000 ekin = 28.4026013553742 | erot = 24.0201112992316 | epot = -85.9871635053201 | etot = -33.5644508507143 +347000 ekin = 28.6398915195253 | erot = 24.8020103746405 | epot = -87.0063527468454 | etot = -33.5644508526796 +348000 ekin = 28.7326075378057 | erot = 25.5714490943132 | epot = -87.8685074861033 | etot = -33.5644508539845 +349000 ekin = 28.6752584344467 | erot = 26.310018084166 | epot = -88.54972737313 | etot = -33.5644508545173 +350000 ekin = 28.4730637357388 | erot = 27.0009502159403 | epot = -89.038464806251 | etot = -33.5644508545719 +351000 ekin = 28.139537848467 | erot = 27.6270646737408 | epot = -89.3310533768684 | etot = -33.5644508546605 +352000 ekin = 27.6929580738718 | erot = 28.1676652362932 | epot = -89.4250741654184 | etot = -33.5644508552534 +353000 ekin = 27.1526950366655 | erot = 28.5958100265632 | epot = -89.3129559197891 | etot = -33.5644508565604 +354000 ekin = 26.5365141387242 | erot = 28.8781341172769 | epot = -88.9790991143028 | etot = -33.5644508583017 +355000 ekin = 25.859879983625 | erot = 28.979303109793 | epot = -88.4036339530082 | etot = -33.5644508595902 +356000 ekin = 25.1375717946349 | erot = 28.8722956886234 | epot = -87.5743183425605 | etot = -33.5644508593022 +357000 ekin = 24.3868741548746 | erot = 28.5495289602174 | epot = -86.5008539717697 | etot = -33.5644508566778 +358000 ekin = 23.6300778926847 | erot = 28.0297879777441 | epot = -85.2243167222827 | etot = -33.5644508518539 +359000 ekin = 22.8939201469121 | erot = 27.3556770360709 | epot = -83.8140480289405 | etot = -33.5644508459575 +360000 ekin = 22.2065780073029 | erot = 26.5834479667625 | epot = -82.3544768140978 | etot = -33.5644508400324 +361000 ekin = 21.5986345635183 | erot = 25.7744654427431 | epot = -80.9375508371388 | etot = -33.5644508308774 +362000 ekin = 21.1083260621098 | erot = 24.989507840873 | epot = -79.6622847318363 | etot = -33.5644508288535 +363000 ekin = 20.7375100619861 | erot = 24.2576398933005 | epot = -78.5596007834792 | etot = -33.5644508281925 +364000 ekin = 20.4760033679782 | erot = 23.5946470164008 | epot = -77.6351012127697 | etot = -33.5644508283907 +365000 ekin = 20.3079089893774 | erot = 23.0095138965374 | epot = -76.8818737148743 | etot = -33.5644508289595 +366000 ekin = 20.2147979336069 | erot = 22.5083719357563 | epot = -76.2876206988662 | etot = -33.564450829503 +367000 ekin = 20.1786185360507 | erot = 22.0973297017962 | epot = -75.8403990676676 | etot = -33.5644508298207 +368000 ekin = 20.1837486799377 | erot = 21.783527063494 | epot = -75.5317265732851 | etot = -33.5644508298534 +369000 ekin = 20.2182310118496 | erot = 21.5747388187329 | epot = -75.3574206602588 | etot = -33.5644508296764 +370000 ekin = 20.2742556079346 | erot = 21.4781104693601 | epot = -75.3168169068273 | etot = -33.5644508295326 +371000 ekin = 20.3477066126786 | erot = 21.4982876397919 | epot = -75.4104450816055 | etot = -33.5644508291351 +372000 ekin = 20.4391769085933 | erot = 21.6370751258538 | epot = -75.6407028633516 | etot = -33.5644508289045 +373000 ekin = 20.5523906694389 | erot = 21.8921389377654 | epot = -76.0089804360871 | etot = -33.5644508288828 +374000 ekin = 20.6947607299073 | erot = 22.2561865203728 | epot = -76.5153980789369 | etot = -33.5644508286568 +375000 ekin = 20.8734352290091 | erot = 22.7176361068752 | epot = -77.1555221653772 | etot = -33.5644508294929 +376000 ekin = 21.0894935045173 | erot = 23.2620769849342 | epot = -77.9160213200335 | etot = -33.564450830582 +377000 ekin = 21.3446674637595 | erot = 23.8720082856019 | epot = -78.7811265808815 | etot = -33.5644508315201 +378000 ekin = 21.6424854229658 | erot = 24.5275644041121 | epot = -79.7345006599212 | etot = -33.5644508328433 +379000 ekin = 21.9906215821683 | erot = 25.2058289792437 | epot = -80.7609013956721 | etot = -33.5644508342601 +380000 ekin = 22.3975872845819 | erot = 25.8799316876613 | epot = -81.8419698101057 | etot = -33.5644508378624 +381000 ekin = 22.8474625365151 | erot = 26.5196756830445 | epot = -82.9315890609908 | etot = -33.5644508414312 +382000 ekin = 23.3214968285656 | erot = 27.0935868815677 | epot = -83.9795345554676 | etot = -33.5644508453342 +383000 ekin = 23.798948647365 | erot = 27.5682880228108 | epot = -84.9316875192928 | etot = -33.564450849117 +384000 ekin = 24.2602946691393 | erot = 27.9101784191673 | epot = -85.7349239406047 | etot = -33.5644508522981 +385000 ekin = 24.6909701695335 | erot = 28.0892515731785 | epot = -86.3446725968127 | etot = -33.5644508541008 +386000 ekin = 25.0758089634755 | erot = 28.0812872789521 | epot = -86.7215471013172 | etot = -33.5644508588896 +387000 ekin = 25.3886917944527 | erot = 27.8683599139988 | epot = -86.8215025663126 | etot = -33.5644508578612 +388000 ekin = 25.6321888109058 | erot = 27.4567876604357 | epot = -86.6534273265843 | etot = -33.5644508552428 +389000 ekin = 25.8173007945418 | erot = 26.8690369421787 | epot = -86.2507885888255 | etot = -33.564450852105 +390000 ekin = 25.9562629244047 | erot = 26.1386991558076 | epot = -85.6594129283773 | etot = -33.5644508481649 +391000 ekin = 26.0625510047816 | erot = 25.3050096520618 | epot = -84.9320115013513 | etot = -33.5644508445078 +392000 ekin = 26.1477279258083 | erot = 24.4077754075857 | epot = -84.1199541748157 | etot = -33.5644508414217 +393000 ekin = 26.2207009125763 | erot = 23.4862823970573 | epot = -83.2714341485498 | etot = -33.5644508389163 +394000 ekin = 26.2880235522712 | erot = 22.5776047858261 | epot = -82.4300791761996 | etot = -33.5644508381023 +395000 ekin = 26.3461327830412 | erot = 21.6992206105417 | epot = -81.6098042309749 | etot = -33.5644508373921 +396000 ekin = 26.3925769143341 | erot = 20.8648963380243 | epot = -80.8219240889404 | etot = -33.564450836582 +397000 ekin = 26.4280357588778 | erot = 20.0875980485136 | epot = -80.0800846429448 | etot = -33.5644508355533 +398000 ekin = 26.4568264159667 | erot = 19.3805747697846 | epot = -79.4018520200129 | etot = -33.5644508342616 +399000 ekin = 26.4863910840118 | erot = 18.7576183808216 | epot = -78.8084602983166 | etot = -33.5644508334833 +400000 ekin = 26.5240355653115 | erot = 18.2309165846171 | epot = -78.3194029820772 | etot = -33.5644508321487 +401000 ekin = 26.5785515874174 | erot = 17.8133011773559 | epot = -77.9563035961333 | etot = -33.56445083136 +402000 ekin = 26.655331687452 | erot = 17.5146324371175 | epot = -77.7344149563074 | etot = -33.564450831738 +403000 ekin = 26.750844144417 | erot = 17.3369800815745 | epot = -77.6522750599618 | etot = -33.5644508339703 +404000 ekin = 26.847889984664 | erot = 17.270366441038 | epot = -77.6827072640007 | etot = -33.5644508382987 +405000 ekin = 26.9136481513682 | erot = 17.290640983477 | epot = -77.7687399796861 | etot = -33.5644508448409 +406000 ekin = 26.9026743980023 | erot = 17.3519919762782 | epot = -77.8191172252627 | etot = -33.5644508509822 +407000 ekin = 26.7697793191984 | erot = 17.4151352559464 | epot = -77.7493654298542 | etot = -33.5644508547094 +408000 ekin = 26.4852107131098 | erot = 17.4599310844412 | epot = -77.50959265223 | etot = -33.564450854679 +409000 ekin = 26.0447937746191 | erot = 17.489715636672 | epot = -77.0989602628005 | etot = -33.5644508515094 +410000 ekin = 25.4686689663916 | erot = 17.525308599911 | epot = -76.5584284132955 | etot = -33.564450846993 +411000 ekin = 24.7901856102895 | erot = 17.5925678633025 | epot = -75.9472043165596 | etot = -33.5644508429676 +412000 ekin = 24.0429450721768 | erot = 17.7112262985626 | epot = -75.3186222110808 | etot = -33.5644508403414 +413000 ekin = 23.2530709441322 | erot = 17.8904894599544 | epot = -74.7080112431157 | etot = -33.5644508390292 +414000 ekin = 22.4380957569814 | erot = 18.1309089880911 | epot = -74.1334555836084 | etot = -33.5644508385359 +415000 ekin = 21.6095002972743 | erot = 18.4284521146042 | epot = -73.6024032502431 | etot = -33.5644508383646 +416000 ekin = 20.7759703154786 | erot = 18.7780315272693 | epot = -73.1184526809416 | etot = -33.5644508381937 +417000 ekin = 19.9459219944617 | erot = 19.1754390644637 | epot = -72.6858118967971 | etot = -33.5644508378717 +418000 ekin = 19.1290603144219 | erot = 19.6178812357862 | epot = -72.3113923875522 | etot = -33.5644508373441 +419000 ekin = 18.337241174533 | erot = 20.1037315121921 | epot = -72.005423523335 | etot = -33.5644508366099 +420000 ekin = 17.5848708565925 | erot = 20.6319495843217 | epot = -71.7812712766207 | etot = -33.5644508357065 +421000 ekin = 16.8888669765948 | erot = 21.2012508781818 | epot = -71.654568689525 | etot = -33.5644508347484 +422000 ekin = 16.2680311852926 | erot = 21.8088345392229 | epot = -71.6413165584697 | etot = -33.5644508339541 +423000 ekin = 15.7416423465874 | erot = 22.4484657015901 | epot = -71.754558881829 | etot = -33.5644508336516 +424000 ekin = 15.3271568809885 | erot = 23.1079611163195 | epot = -71.9995688315673 | etot = -33.5644508342592 +425000 ekin = 15.0370245442154 | erot = 23.7664993129421 | epot = -72.3679746933712 | etot = -33.5644508362137 +426000 ekin = 14.8748792452246 | erot = 24.3924933232269 | epot = -72.8318234082835 | etot = -33.564450839832 +427000 ekin = 14.8320398098318 | erot = 24.9432466996428 | epot = -73.3397373544817 | etot = -33.5644508450071 +428000 ekin = 14.8863924965225 | erot = 25.3682827942598 | epot = -73.8191261416323 | etot = -33.56445085085 +429000 ekin = 15.0062259694751 | erot = 25.6182665545283 | epot = -74.1889433796421 | etot = -33.5644508556387 +430000 ekin = 15.1595389321474 | erot = 25.6590201133498 | epot = -74.3830099030104 | etot = -33.5644508575131 +431000 ekin = 15.3249133699162 | erot = 25.4851984009302 | epot = -74.3745626264769 | etot = -33.5644508556305 +432000 ekin = 15.4974987577243 | erot = 25.1253113467255 | epot = -74.1872609552084 | etot = -33.5644508507585 +433000 ekin = 15.6867402477162 | erot = 24.6339851580146 | epot = -73.8851762504474 | etot = -33.5644508447166 +434000 ekin = 15.908478952494 | erot = 24.0759117528824 | epot = -73.5488415446164 | etot = -33.56445083924 +435000 ekin = 16.1769022059532 | erot = 23.5103596607956 | epot = -73.2517127020391 | etot = -33.5644508352903 +436000 ekin = 16.4997173059431 | erot = 22.9822765166324 | epot = -73.0464446556921 | etot = -33.5644508331166 +437000 ekin = 16.8769806268047 | erot = 22.5199344327298 | epot = -72.9613658919567 | etot = -33.5644508324222 +438000 ekin = 17.3021259571554 | erot = 22.1372453983087 | epot = -73.0038221882772 | etot = -33.5644508328131 +439000 ekin = 17.7637229039241 | erot = 21.8373393625943 | epot = -73.1655131004615 | etot = -33.5644508339431 +440000 ekin = 18.2471223979911 | erot = 21.6157595595468 | epot = -73.4273327930896 | etot = -33.5644508355518 +441000 ekin = 18.7357201395364 | erot = 21.4628710845581 | epot = -73.7630420615727 | etot = -33.5644508374783 +442000 ekin = 19.2118878212778 | erot = 21.365451542122 | epot = -74.1417902029878 | etot = -33.564450839588 +443000 ekin = 19.6577318124694 | erot = 21.3079015376941 | epot = -74.530084191929 | etot = -33.5644508417655 +444000 ekin = 20.0558238633166 | erot = 21.2733344148721 | epot = -74.8936091220801 | etot = -33.5644508438914 +445000 ekin = 20.389989391221 | erot = 21.2445884062662 | epot = -75.1990286433164 | etot = -33.5644508458292 +446000 ekin = 20.6461236043855 | erot = 21.2052857367663 | epot = -75.41586018866 | etot = -33.5644508475082 +447000 ekin = 20.8131102287267 | erot = 21.1405154512044 | epot = -75.5180765280277 | etot = -33.5644508480966 +448000 ekin = 20.8836321565114 | erot = 21.0415726580595 | epot = -75.4896556635799 | etot = -33.5644508490089 +449000 ekin = 20.8549766396171 | erot = 20.9006105485411 | epot = -75.3200380376018 | etot = -33.5644508494435 +450000 ekin = 20.7289995988534 | erot = 20.7094982244521 | epot = -75.0029486726748 | etot = -33.5644508493693 +451000 ekin = 20.5121237020311 | erot = 20.4634057687252 | epot = -74.5399803195251 | etot = -33.5644508487688 +452000 ekin = 20.2152499007445 | erot = 20.1611428754572 | epot = -73.9408436238401 | etot = -33.5644508476384 +453000 ekin = 19.8534700764778 | erot = 19.8054562088345 | epot = -73.2233771313103 | etot = -33.564450845998 +454000 ekin = 19.4456214291213 | erot = 19.4031472753593 | epot = -72.4132195483806 | etot = -33.5644508439 +455000 ekin = 19.0137205227782 | erot = 18.964872313207 | epot = -71.5430436774017 | etot = -33.5644508414165 +456000 ekin = 18.5823093299359 | erot = 18.5046119868878 | epot = -70.6513721554908 | etot = -33.5644508386671 +457000 ekin = 18.1775784949196 | erot = 18.0385547552735 | epot = -69.7805840860522 | etot = -33.5644508358591 +458000 ekin = 17.8262193052027 | erot = 17.5834820270569 | epot = -68.9741521652289 | etot = -33.5644508329693 +459000 ekin = 17.5544328314126 | erot = 17.1574115033566 | epot = -68.2762951651265 | etot = -33.5644508303572 +460000 ekin = 17.3857834993165 | erot = 16.7769882364293 | epot = -67.7272225639932 | etot = -33.5644508282474 +461000 ekin = 17.3389537756698 | erot = 16.4559737247112 | epot = -67.3593783272464 | etot = -33.5644508268654 +462000 ekin = 17.4254421541111 | erot = 16.2041333991429 | epot = -67.1940263796471 | etot = -33.5644508263932 +463000 ekin = 17.6475549837678 | erot = 16.0264214062831 | epot = -67.2384272169901 | etot = -33.5644508269392 +464000 ekin = 17.9971528391479 | erot = 15.9226257282762 | epot = -67.4842293959134 | etot = -33.5644508284893 +465000 ekin = 18.4555654855751 | erot = 15.8876205731988 | epot = -67.9076368896734 | etot = -33.5644508308995 +466000 ekin = 18.9948338162462 | erot = 15.9122553307032 | epot = -68.4715399808675 | etot = -33.5644508339181 +467000 ekin = 19.5800987880483 | erot = 15.9847161183743 | epot = -69.1292657436643 | etot = -33.5644508372418 +468000 ekin = 20.1726645576182 | erot = 16.0920334747517 | epot = -69.8291488729546 | etot = -33.5644508405847 +469000 ekin = 20.7331520538985 | erot = 16.2213910259127 | epot = -70.5189939235296 | etot = -33.5644508437184 +470000 ekin = 21.2242791251678 | erot = 16.3610502014337 | epot = -71.1497801730816 | etot = -33.5644508464802 +471000 ekin = 21.6130740294769 | erot = 16.5009517691198 | epot = -71.6784766473461 | etot = -33.5644508487495 +472000 ekin = 21.8725913830144 | erot = 16.6332178545353 | epot = -72.0702600879624 | etot = -33.5644508504127 +473000 ekin = 21.9833185471274 | erot = 16.7527436323183 | epot = -72.3005130308005 | etot = -33.5644508513548 +474000 ekin = 21.9344099205846 | erot = 16.8578720764489 | epot = -72.3567328485068 | etot = -33.5644508514733 +475000 ekin = 21.7247480853885 | erot = 16.9509439425814 | epot = -72.2401428786726 | etot = -33.5644508507026 +476000 ekin = 21.3637036554054 | erot = 17.0384540155504 | epot = -71.9666085200057 | etot = -33.5644508490499 +477000 ekin = 20.8713853162837 | erot = 17.130593864283 | epot = -71.5664300271643 | etot = -33.5644508465976 +478000 ekin = 20.2781056158348 | erot = 17.2401904856494 | epot = -71.082746945061 | etot = -33.5644508435769 +479000 ekin = 19.6228148922352 | erot = 17.3807417057109 | epot = -70.568007438244 | etot = -33.5644508402978 +480000 ekin = 18.9501924819871 | erot = 17.5641098023629 | epot = -70.078753121549 | etot = -33.5644508371989 +481000 ekin = 18.3063999207698 | erot = 17.7978626900194 | epot = -69.6687134455753 | etot = -33.5644508347861 +482000 ekin = 17.7338800308527 | erot = 18.0826185787009 | epot = -69.3809494430906 | etot = -33.564450833537 +483000 ekin = 17.2661333869729 | erot = 18.4098565340996 | epot = -69.2404407548555 | etot = -33.564450833783 +484000 ekin = 16.9123469726303 | erot = 18.5839236848227 | epot = -69.0607216150868 | etot = -33.5644509576338 +485000 ekin = 17.2473052119872 | erot = 17.4463141948379 | epot = -68.2580700315476 | etot = -33.5644506247225 +486000 ekin = 18.3155143093133 | erot = 17.18327309766 | epot = -69.0632384227249 | etot = -33.5644510157516 +487000 ekin = 18.1324826615341 | erot = 17.2801627137401 | epot = -68.9770961534278 | etot = -33.5644507781536 +488000 ekin = 18.0650666711476 | erot = 17.4264266856646 | epot = -69.0559441348375 | etot = -33.5644507780252 +489000 ekin = 18.1230207573334 | erot = 17.6201369927127 | epot = -69.3076085291276 | etot = -33.5644507790815 +490000 ekin = 18.2959502061969 | erot = 17.8551924365584 | epot = -69.7155934235351 | etot = -33.5644507807797 +491000 ekin = 18.5602651981851 | erot = 18.1239992625136 | epot = -70.2487152441586 | etot = -33.5644507834599 +492000 ekin = 18.8855238701042 | erot = 18.4159985148053 | epot = -70.8659731705823 | etot = -33.5644507856728 +493000 ekin = 19.2395352567771 | erot = 18.728264479211 | epot = -71.5322505229547 | etot = -33.5644507869666 +494000 ekin = 19.5921246703129 | erot = 19.0689157919769 | epot = -72.2254912502075 | etot = -33.5644507879177 +495000 ekin = 19.0728202099565 | erot = 18.9158482412593 | epot = -71.5531189784044 | etot = -33.5644505271886 +496000 ekin = 19.8797920560791 | erot = 18.7380967908761 | epot = -72.1823393790591 | etot = -33.564450532104 +497000 ekin = 21.3129327568523 | erot = 19.22085969099 | epot = -74.0982428020236 | etot = -33.5644503541812 +498000 ekin = 21.3264694813384 | erot = 19.7980335585312 | epot = -74.6889533938341 | etot = -33.5644503539645 +499000 ekin = 21.2778907743885 | erot = 20.4793064457547 | epot = -75.3216475744249 | etot = -33.5644503542817 +500000 ekin = 21.1661916284258 | erot = 21.258178122324 | epot = -75.9888201058597 | etot = -33.5644503551099 +501000 ekin = 20.9926825376647 | erot = 22.1178388254974 | epot = -76.6749717196181 | etot = -33.564450356456 +502000 ekin = 20.7610606942179 | erot = 23.0317414652511 | epot = -77.3572525175369 | etot = -33.5644503580679 +503000 ekin = 20.4798770188891 | erot = 23.9650377706427 | epot = -78.0093651496444 | etot = -33.5644503601125 +504000 ekin = 20.1546807720134 | erot = 24.8789199644612 | epot = -78.5980510988455 | etot = -33.5644503623709 +505000 ekin = 19.7897861053101 | erot = 25.7326258922808 | epot = -79.0868623624028 | etot = -33.5644503648119 +506000 ekin = 19.3875459003948 | erot = 26.488233736964 | epot = -79.4402300037047 | etot = -33.5644503663459 +507000 ekin = 18.9527707504281 | erot = 27.1161379583516 | epot = -79.6333590755957 | etot = -33.564450366816 +508000 ekin = 18.4930541128453 | erot = 27.6003825989619 | epot = -79.6578870777028 | etot = -33.5644503658955 +509000 ekin = 18.0182547167277 | erot = 27.9414911094103 | epot = -79.5241961902249 | etot = -33.5644503640869 +510000 ekin = 17.523965944791 | erot = 28.1499521522236 | epot = -79.2383684583665 | etot = -33.564450361352 +511000 ekin = 17.0202767589766 | erot = 28.2490270329564 | epot = -78.8337541500052 | etot = -33.5644503580722 +512000 ekin = 16.524571800827 | erot = 28.2698315418588 | epot = -78.3588536975498 | etot = -33.564450354864 +513000 ekin = 16.0539184298501 | erot = 28.2435719404605 | epot = -77.8619407225297 | etot = -33.564450352219 +514000 ekin = 15.622953975357 | erot = 28.1963871949976 | epot = -77.3837915207595 | etot = -33.5644503504049 +515000 ekin = 15.2424792422371 | erot = 28.1464443104744 | epot = -76.953373902264 | etot = -33.5644503495525 +516000 ekin = 14.9188926058558 | erot = 28.1027540351543 | epot = -76.5860969904231 | etot = -33.564450349413 +517000 ekin = 14.6543809153874 | erot = 28.0678237289542 | epot = -76.2866549941532 | etot = -33.5644503498116 +518000 ekin = 14.4476572457691 | erot = 28.0395642673969 | epot = -76.0516718636457 | etot = -33.5644503504797 +519000 ekin = 14.2950490441428 | erot = 28.0138489407524 | epot = -75.8733483360399 | etot = -33.5644503511447 +520000 ekin = 14.1917488338634 | erot = 27.9870813582064 | epot = -75.7432805436532 | etot = -33.5644503515833 +521000 ekin = 14.1329830511805 | erot = 27.9581295476446 | epot = -75.6555629505058 | etot = -33.5644503516806 +522000 ekin = 14.1002586404053 | erot = 27.7732671759151 | epot = -75.4379761959062 | etot = -33.5644503795858 +523000 ekin = 14.1969588162511 | erot = 27.1027118573523 | epot = -74.8641209744559 | etot = -33.5644503008525 +524000 ekin = 14.7378402619219 | erot = 26.6164089140764 | epot = -74.9186994724817 | etot = -33.5644502964834 +525000 ekin = 15.5068672854449 | erot = 26.5883544531684 | epot = -75.6596721109621 | etot = -33.5644503723487 +526000 ekin = 15.8574449977267 | erot = 26.6724957236415 | epot = -76.0943910939928 | etot = -33.5644503726246 +527000 ekin = 16.0112069682283 | erot = 26.7355098948156 | epot = -76.311167236341 | etot = -33.5644503732972 +528000 ekin = 16.1641744090515 | erot = 26.7947978809934 | epot = -76.5234226639649 | etot = -33.5644503739199 +529000 ekin = 16.3159009760756 | erot = 26.8380825379191 | epot = -76.7184338883076 | etot = -33.5644503743128 +530000 ekin = 16.466747721028 | erot = 26.8553312024403 | epot = -76.886529297879 | etot = -33.5644503744108 +531000 ekin = 16.6177352354996 | erot = 26.8400251084993 | epot = -77.022210718254 | etot = -33.564450374255 +532000 ekin = 16.7702150675957 | erot = 26.7891084872752 | epot = -77.1237739287798 | etot = -33.5644503739089 +533000 ekin = 16.9253640366974 | erot = 26.7024973872853 | epot = -77.1923117974439 | etot = -33.5644503734612 +534000 ekin = 17.0836447866564 | erot = 26.5822176528732 | epot = -77.230312812567 | etot = -33.5644503730375 +535000 ekin = 17.2444487915268 | erot = 26.4310079588786 | epot = -77.2399071231478 | etot = -33.5644503727425 +536000 ekin = 17.4060591053815 | erot = 26.2510049057206 | epot = -77.2215143837103 | etot = -33.5644503726081 +537000 ekin = 17.5658991981726 | erot = 26.0431264909246 | epot = -77.1734760616575 | etot = -33.5644503725604 +538000 ekin = 17.7209415436652 | erot = 25.8074441218956 | epot = -77.0928360381795 | etot = -33.5644503726186 +539000 ekin = 17.8681497078889 | erot = 25.5433035299955 | epot = -76.9759036105368 | etot = -33.5644503726524 +540000 ekin = 18.004863156336 | erot = 25.2502517039518 | epot = -76.8195652328856 | etot = -33.5644503725978 +541000 ekin = 18.129064826942 | erot = 24.9288645878186 | epot = -76.6223797871797 | etot = -33.564450372419 +542000 ekin = 18.2395164936781 | erot = 24.5811691616713 | epot = -76.3851360274362 | etot = -33.5644503720867 +543000 ekin = 18.335770007785 | erot = 24.2108468343436 | epot = -76.1110672137948 | etot = -33.5644503716662 +544000 ekin = 18.4180615071781 | erot = 23.8229131244954 | epot = -75.805425002847 | etot = -33.5644503711735 +545000 ekin = 18.4870901297785 | erot = 23.4236993424443 | epot = -75.4752398423761 | etot = -33.5644503701532 +546000 ekin = 18.54361047059 | erot = 23.0232726205026 | epot = -75.1313334608523 | etot = -33.5644503697597 +547000 ekin = 18.5881260725922 | erot = 22.6282216103021 | epot = -74.7807980523833 | etot = -33.564450369489 +548000 ekin = 18.6206521537359 | erot = 22.2431161970553 | epot = -74.4282187197494 | etot = -33.5644503689582 +549000 ekin = 18.6395328550285 | erot = 21.8731131588192 | epot = -74.0770963831711 | etot = -33.5644503693234 +550000 ekin = 18.6420012523706 | erot = 21.5194517196355 | epot = -73.7259033419334 | etot = -33.5644503699273 +551000 ekin = 18.624921029005 | erot = 21.1784779029538 | epot = -73.3678493026868 | etot = -33.564450370728 +552000 ekin = 18.5841928766033 | erot = 20.8452278496576 | epot = -72.9938710978566 | etot = -33.5644503715957 +553000 ekin = 18.5152127054113 | erot = 20.5148731369798 | epot = -72.5945362147189 | etot = -33.5644503723278 +554000 ekin = 18.4136816906652 | erot = 20.1848933332903 | epot = -72.1630253966383 | etot = -33.5644503726828 +555000 ekin = 18.2766906397711 | erot = 19.8574769328349 | epot = -71.6986179450508 | etot = -33.5644503724447 +556000 ekin = 18.1040115045293 | erot = 19.5406874738217 | epot = -71.2091493500419 | etot = -33.5644503716909 +557000 ekin = 17.89923096435 | erot = 19.24972262904 | epot = -70.7134039633246 | etot = -33.5644503699346 +558000 ekin = 17.6705778370294 | erot = 19.0080857255953 | epot = -70.2431139301013 | etot = -33.5644503674766 +559000 ekin = 17.4315653923217 | erot = 18.8444628125886 | epot = -69.8404785693936 | etot = -33.5644503644833 +560000 ekin = 17.2006230343926 | erot = 18.7901643785407 | epot = -69.5552377742619 | etot = -33.5644503613287 +561000 ekin = 16.9995569155364 | erot = 18.8749610240394 | epot = -69.4389682979995 | etot = -33.5644503584237 +562000 ekin = 16.8505251054351 | erot = 19.1232120103355 | epot = -69.5381874720851 | etot = -33.5644503563145 +563000 ekin = 16.771816019379 | erot = 19.5498137338075 | epot = -69.8860801087492 | etot = -33.5644503555627 +564000 ekin = 16.7730284247952 | erot = 20.1561760614947 | epot = -70.4936548432322 | etot = -33.5644503569423 +565000 ekin = 16.8503463811215 | erot = 20.9261148984733 | epot = -71.3409116397428 | etot = -33.564450360148 +566000 ekin = 16.9881817946884 | erot = 21.8252877511548 | epot = -72.3779199111064 | etot = -33.5644503652632 +567000 ekin = 17.1597730186738 | erot = 22.8021750342622 | epot = -73.5263984248048 | etot = -33.5644503718688 +568000 ekin = 17.3309908958581 | erot = 23.7909429899681 | epot = -74.6863842651206 | etot = -33.5644503792944 +569000 ekin = 17.4658946009928 | erot = 24.7167318454134 | epot = -75.7470768330927 | etot = -33.5644503866865 +570000 ekin = 17.5327796649247 | erot = 25.503072445778 | epot = -76.60030250379 | etot = -33.5644503930873 +571000 ekin = 17.5098280193733 | erot = 26.0808668138774 | epot = -77.1551452308085 | etot = -33.5644503975578 +572000 ekin = 17.3896134292035 | erot = 26.3976580233915 | epot = -77.3517218519472 | etot = -33.5644503993522 +573000 ekin = 17.1817696514795 | erot = 26.4252545064828 | epot = -77.1714745560827 | etot = -33.5644503981204 +574000 ekin = 16.91320121502 | erot = 26.1636856783704 | epot = -76.6413372874423 | etot = -33.5644503940519 +575000 ekin = 16.6253831475483 | erot = 25.640183136325 | epot = -75.8300166717811 | etot = -33.5644503879079 +576000 ekin = 16.3805854482806 | erot = 24.9437607565116 | epot = -74.8887965735951 | etot = -33.5644503688028 +577000 ekin = 16.23092958843 | erot = 24.1552332193367 | epot = -73.950613173759 | etot = -33.5644503659923 +578000 ekin = 16.2003426787873 | erot = 23.2996785345128 | epot = -73.0644715773449 | etot = -33.5644503640447 +579000 ekin = 16.298393825657 | erot = 22.4032685645682 | epot = -72.2661127534473 | etot = -33.5644503632221 +580000 ekin = 16.5164282813868 | erot = 21.4889399507426 | epot = -71.569818597847 | etot = -33.5644503657176 +581000 ekin = 16.829413172556 | erot = 20.5770732256226 | epot = -70.9709367637454 | etot = -33.5644503655668 +582000 ekin = 17.2014342862117 | erot = 19.7085617425621 | epot = -70.4744463946194 | etot = -33.5644503658456 +583000 ekin = 17.5894541375884 | erot = 18.925166774833 | epot = -70.0790712785306 | etot = -33.5644503661092 +584000 ekin = 17.9521233668095 | erot = 18.2657373647565 | epot = -69.7823110976562 | etot = -33.5644503660902 +585000 ekin = 18.2577014581518 | erot = 17.762756656003 | epot = -69.5849084798605 | etot = -33.5644503657057 +586000 ekin = 18.48903732181 | erot = 17.4391816026807 | epot = -69.4926692894528 | etot = -33.5644503649621 +587000 ekin = 18.6451700995223 | erot = 17.3070654480135 | epot = -69.5166859114209 | etot = -33.5644503638852 +588000 ekin = 18.7400423387256 | erot = 17.3682960794961 | epot = -69.6727887807878 | etot = -33.5644503625662 +589000 ekin = 18.7988289994632 | erot = 17.6163757903472 | epot = -69.9796551510921 | etot = -33.5644503612817 +590000 ekin = 18.8521852510563 | erot = 18.03770774159 | epot = -70.4543433531448 | etot = -33.5644503604985 +591000 ekin = 18.9335216732476 | erot = 18.6145318736687 | epot = -71.1125039063923 | etot = -33.564450359476 +592000 ekin = 19.0736372364623 | erot = 19.3273958984734 | epot = -71.9654834953563 | etot = -33.5644503604206 +593000 ekin = 19.2836835994718 | erot = 20.1464047122411 | epot = -72.9945386745438 | etot = -33.5644503628309 +594000 ekin = 19.5596584178685 | erot = 21.034123237208 | epot = -74.1582320215033 | etot = -33.5644503664268 +595000 ekin = 19.8847224284612 | erot = 21.9477887873151 | epot = -75.3969615864514 | etot = -33.5644503706751 +596000 ekin = 20.2229995975395 | erot = 22.8321032475601 | epot = -76.6195532302897 | etot = -33.56445038519 +597000 ekin = 20.5134057742179 | erot = 23.6125551256778 | epot = -77.6904112894541 | etot = -33.5644503895585 +598000 ekin = 20.7238255182392 | erot = 24.2466753984176 | epot = -78.5349513088604 | etot = -33.5644503922037 +599000 ekin = 20.8326105236303 | erot = 24.7094660554427 | epot = -79.1065269720019 | etot = -33.5644503929288 +600000 ekin = 20.828192883276 | erot = 24.9942677722285 | epot = -79.3869110474472 | etot = -33.5644503919427 +601000 ekin = 20.7081769096798 | erot = 25.11085155755 | epot = -79.3834788569396 | etot = -33.5644503897098 +602000 ekin = 20.4770754640505 | erot = 25.0812117058382 | epot = -79.1227375566785 | etot = -33.5644503867898 +603000 ekin = 20.1436196141802 | erot = 24.9343592764579 | epot = -78.6424292743164 | etot = -33.5644503836784 +604000 ekin = 19.7184185863195 | erot = 24.7015463486128 | epot = -77.9844153156502 | etot = -33.564450380718 +605000 ekin = 19.2123955082262 | erot = 24.4128183898753 | epot = -77.1896642761826 | etot = -33.5644503780811 +606000 ekin = 18.6360571566313 | erot = 24.0951290260324 | epot = -76.2956365584618 | etot = -33.5644503757982 +607000 ekin = 17.9994317314224 | erot = 23.7717793956126 | epot = -75.3356615008433 | etot = -33.5644503738083 +608000 ekin = 17.3124228754604 | erot = 23.4627525846719 | epot = -74.3396258321416 | etot = -33.5644503720093 +609000 ekin = 16.5853412867629 | erot = 23.1855122472229 | epot = -73.3353039042776 | etot = -33.5644503702918 +610000 ekin = 15.8294285553984 | erot = 22.9559130653051 | epot = -72.3497919892683 | etot = -33.5644503685648 +611000 ekin = 15.0572484571768 | erot = 22.7889597199825 | epot = -71.4106585439383 | etot = -33.564450366779 +612000 ekin = 14.2829782528012 | erot = 22.6991649591093 | epot = -70.5465935768327 | etot = -33.5644503649222 +613000 ekin = 13.5233158611292 | erot = 22.7018063026035 | epot = -69.7895725256479 | etot = -33.5644503619153 +614000 ekin = 12.7974443556917 | erot = 22.8128628316047 | epot = -69.1747575476346 | etot = -33.5644503603383 +615000 ekin = 12.1222485232213 | erot = 23.0409824252133 | epot = -68.7276813075076 | etot = -33.564450359073 +616000 ekin = 11.5143476718002 | erot = 23.3894333501644 | epot = -68.4682313804871 | etot = -33.5644503585225 +617000 ekin = 10.9895105321831 | erot = 23.8529820636908 | epot = -68.4069429545483 | etot = -33.5644503586744 +618000 ekin = 10.5621427379082 | erot = 24.4166592376929 | epot = -68.5432523353739 | etot = -33.5644503597728 +619000 ekin = 10.2447233168846 | erot = 25.0539361238965 | epot = -68.8631098026496 | etot = -33.5644503618684 +620000 ekin = 10.0473729681852 | erot = 25.726395813846 | epot = -69.3382191468432 | etot = -33.564450364812 +621000 ekin = 9.97770919335943 | erot = 26.3860294543558 | epot = -69.9281890159394 | etot = -33.5644503682242 +622000 ekin = 10.0410058293406 | erot = 26.9805251338807 | epot = -70.5859813347549 | etot = -33.5644503715336 +623000 ekin = 10.2405907646719 | erot = 27.4608678071822 | epot = -71.2659089459993 | etot = -33.5644503741453 +624000 ekin = 10.5781077609575 | erot = 27.789174960007 | epot = -71.9317330966645 | etot = -33.5644503757 +625000 ekin = 11.0534790497405 | erot = 27.9443540028375 | epot = -72.5622834286287 | etot = -33.5644503760506 +626000 ekin = 11.6650239614417 | erot = 27.9236660631623 | epot = -73.1531404000459 | etot = -33.5644503754418 +627000 ekin = 12.4090657081618 | erot = 27.7401487508296 | epot = -73.713664833205 | etot = -33.5644503742135 +628000 ekin = 13.2797303336247 | erot = 27.4180442690277 | epot = -74.2622249753901 | etot = -33.5644503727378 +629000 ekin = 14.2227247808597 | erot = 26.9288523652634 | epot = -74.7160277925057 | etot = -33.5644506463826 +630000 ekin = 14.6371369646358 | erot = 25.6849986217032 | epot = -73.8865860618273 | etot = -33.5644504754884 +631000 ekin = 15.1932748232492 | erot = 24.8015291118369 | epot = -73.5592542921839 | etot = -33.5644503570978 +632000 ekin = 16.5842231811831 | erot = 25.1927867337753 | epot = -75.3414603985266 | etot = -33.5644504835681 +633000 ekin = 18.1129981057209 | erot = 25.8399990860739 | epot = -77.5174478422231 | etot = -33.5644506504283 +634000 ekin = 19.1483265833795 | erot = 25.7387528538212 | epot = -78.4515299869786 | etot = -33.5644505497779 +635000 ekin = 20.1638306083842 | erot = 25.6154971451023 | epot = -79.3437783074232 | etot = -33.5644505539367 +636000 ekin = 21.1529452192774 | erot = 25.4927802227977 | epot = -80.210176001065 | etot = -33.5644505589899 +637000 ekin = 22.0768404119804 | erot = 25.3376757556836 | epot = -80.9789667313978 | etot = -33.5644505637338 +638000 ekin = 22.8998086493368 | erot = 25.1175243540521 | epot = -81.581783570336 | etot = -33.5644505669471 +639000 ekin = 23.5958452405688 | erot = 24.8103240278057 | epot = -81.9706198363764 | etot = -33.5644505680019 +640000 ekin = 24.1448393944085 | erot = 24.4104070782069 | epot = -82.1196970406963 | etot = -33.5644505680809 +641000 ekin = 24.5337741515846 | erot = 23.9290519078285 | epot = -82.0272766241422 | etot = -33.5644505647291 +642000 ekin = 24.7698696442131 | erot = 23.3958020420911 | epot = -81.7301222479835 | etot = -33.5644505616793 +643000 ekin = 24.8669267979412 | erot = 22.8392829414695 | epot = -81.2706602981471 | etot = -33.5644505587364 +644000 ekin = 24.8431155053321 | erot = 22.2830723087654 | epot = -80.6906383703371 | etot = -33.5644505562396 +645000 ekin = 24.7193046979064 | erot = 21.7428697630937 | epot = -80.0266250151886 | etot = -33.5644505541885 +646000 ekin = 24.5180931831024 | erot = 21.2270132553 | epot = -79.3095569908572 | etot = -33.5644505524548 +647000 ekin = 24.2628521138149 | erot = 20.7388201346271 | epot = -78.5661227994122 | etot = -33.5644505509702 +648000 ekin = 23.9761808148133 | erot = 20.2787945273933 | epot = -77.8194258919934 | etot = -33.5644505497868 +649000 ekin = 23.6778736566609 | erot = 19.8458221794067 | epot = -77.0881463850653 | etot = -33.5644505489977 +650000 ekin = 23.3831896156548 | erot = 19.4375683305137 | epot = -76.3852084947824 | etot = -33.5644505486139 +651000 ekin = 23.1045251412741 | erot = 19.0455994386574 | epot = -75.7145751292058 | etot = -33.5644505492743 +652000 ekin = 22.8525540925228 | erot = 18.6600582438882 | epot = -75.0770628853385 | etot = -33.5644505489275 +653000 ekin = 22.6343633058236 | erot = 18.2797742485017 | epot = -74.4785881025892 | etot = -33.564450548264 +654000 ekin = 22.4577061635195 | erot = 17.9066943674651 | epot = -73.9288510781073 | etot = -33.5644505471227 +655000 ekin = 22.3323244924946 | erot = 17.5466477594773 | epot = -73.4434227975466 | etot = -33.5644505455747 +656000 ekin = 22.2694639419047 | erot = 17.2090068004228 | epot = -73.0429212862265 | etot = -33.5644505438989 +657000 ekin = 22.2796962966157 | erot = 16.9050137467998 | epot = -72.7491605859738 | etot = -33.5644505425584 +658000 ekin = 22.369639071293 | erot = 16.6447644948982 | epot = -72.5788541082823 | etot = -33.5644505420911 +659000 ekin = 22.5385894789304 | erot = 16.4332539533158 | epot = -72.5362939752044 | etot = -33.5644505429582 +660000 ekin = 22.7761662594052 | erot = 16.2664693850933 | epot = -72.6070861898631 | etot = -33.5644505453646 +661000 ekin = 23.0623022457157 | erot = 16.1290340495213 | epot = -72.7557868419576 | etot = -33.5644505467205 +662000 ekin = 23.3837240382632 | erot = 15.9907831573615 | epot = -72.9389579063317 | etot = -33.564450710707 +663000 ekin = 23.054148007274 | erot = 16.1177804827538 | epot = -72.7363790499092 | etot = -33.5644505598814 +664000 ekin = 22.9781515350229 | erot = 16.5698259294712 | epot = -73.112428112566 | etot = -33.5644506480719 +665000 ekin = 23.3749786895457 | erot = 16.411782739857 | epot = -73.3512119977732 | etot = -33.5644505683704 +666000 ekin = 23.723950183745 | erot = 16.0357448193694 | epot = -73.3241455698056 | etot = -33.5644505666911 +667000 ekin = 24.0215049432174 | erot = 15.6311856367398 | epot = -73.2171411428858 | etot = -33.5644505629285 +668000 ekin = 24.2720292261732 | erot = 15.2431977236565 | epot = -73.0796775091056 | etot = -33.5644505592759 +669000 ekin = 24.4823401830215 | erot = 14.9164487057936 | epot = -72.9632394451725 | etot = -33.5644505563574 +670000 ekin = 24.6591929157758 | erot = 14.6865199575477 | epot = -72.9101634276307 | etot = -33.5644505543073 +671000 ekin = 24.7891522537242 | erot = 14.5781166474215 | epot = -72.9317194571598 | etot = -33.5644505560141 +672000 ekin = 24.8512867490322 | erot = 14.6015183441379 | epot = -73.0172556484841 | etot = -33.564450555314 +673000 ekin = 24.8569569351995 | erot = 14.7562217139438 | epot = -73.1776292037397 | etot = -33.5644505545965 +674000 ekin = 24.8222537578926 | erot = 15.0373554089786 | epot = -73.4240597206982 | etot = -33.564450553827 +675000 ekin = 24.7663204261064 | erot = 15.4372951197778 | epot = -73.7680660991378 | etot = -33.5644505532536 +676000 ekin = 24.7079731413268 | erot = 15.9453732717859 | epot = -74.217796966472 | etot = -33.5644505533592 +677000 ekin = 24.6606038390545 | erot = 16.5455776363011 | epot = -74.7706320301637 | etot = -33.5644505548081 +678000 ekin = 24.6267378751708 | erot = 17.2129758022366 | epot = -75.4041642354332 | etot = -33.5644505580258 +679000 ekin = 24.5940505555973 | erot = 17.9117017671719 | epot = -76.0702028857369 | etot = -33.5644505629677 +680000 ekin = 24.5356055102642 | erot = 18.5957689118677 | epot = -76.6958249909574 | etot = -33.5644505688256 +681000 ekin = 24.4156570901708 | erot = 19.2149559866325 | epot = -77.1950636509461 | etot = -33.5644505741429 +682000 ekin = 24.1989519856416 | erot = 19.7242966851149 | epot = -77.487699248418 | etot = -33.5644505776614 +683000 ekin = 23.8604728484841 | erot = 20.0938581680861 | epot = -77.5187815945976 | etot = -33.5644505780274 +684000 ekin = 23.3975557793202 | erot = 20.3180971821174 | epot = -77.2801035368968 | etot = -33.5644505754592 +685000 ekin = 22.8290459842939 | erot = 20.4129669401602 | epot = -76.8064634953545 | etot = -33.5644505709004 +686000 ekin = 22.1833688830902 | erot = 20.3969948298234 | epot = -76.1448143090756 | etot = -33.564450596162 +687000 ekin = 21.4529188825682 | erot = 20.1567338484389 | epot = -75.1741032961385 | etot = -33.5644505651314 +688000 ekin = 20.8420414150976 | erot = 19.8330340944162 | epot = -74.2395260509536 | etot = -33.5644505414398 +689000 ekin = 20.485045480985 | erot = 19.6177759067974 | epot = -73.667271944758 | etot = -33.5644505569757 +690000 ekin = 20.22367052676 | erot = 19.4736760217004 | epot = -73.2617971257719 | etot = -33.5644505773115 +691000 ekin = 19.9277329716986 | erot = 19.3525548976992 | epot = -72.8447384077161 | etot = -33.5644505383183 +692000 ekin = 19.7615779528863 | erot = 19.3271485942255 | epot = -72.6531770849096 | etot = -33.5644505377978 +693000 ekin = 19.7317397131701 | erot = 19.4147876349782 | epot = -72.7109778869691 | etot = -33.5644505388208 +694000 ekin = 19.8186070325659 | erot = 19.6208277623457 | epot = -73.0038853361764 | etot = -33.5644505412647 +695000 ekin = 19.9894250230478 | erot = 19.941877147877 | epot = -73.4957527156739 | etot = -33.5644505447491 +696000 ekin = 20.2029739943976 | erot = 20.3669312863332 | epot = -74.1343558293723 | etot = -33.5644505486415 +697000 ekin = 20.4154400727664 | erot = 20.880919300581 | epot = -74.8608099257857 | etot = -33.5644505524382 +698000 ekin = 20.5862067302191 | erot = 21.4669039242718 | epot = -75.6175612102066 | etot = -33.5644505557157 +699000 ekin = 20.6825995314592 | erot = 22.1076466744899 | epot = -76.3546967641855 | etot = -33.5644505582364 +700000 ekin = 20.6830084841778 | erot = 22.7863311593422 | epot = -77.0337902034447 | etot = -33.5644505599247 +701000 ekin = 20.578193148326 | erot = 23.4865818235912 | epot = -77.629225532724 | etot = -33.5644505608068 +702000 ekin = 20.3710754301549 | erot = 24.1923776458902 | epot = -78.1279036369795 | etot = -33.5644505609343 +703000 ekin = 20.0753347575173 | erot = 24.888467252762 | epot = -78.528252570647 | etot = -33.5644505603677 +704000 ekin = 19.7130379610838 | erot = 25.5614200023189 | epot = -78.838908522607 | etot = -33.5644505592043 +705000 ekin = 19.3114467602167 | erot = 26.2008176281874 | epot = -79.0767149460512 | etot = -33.564450557647 +706000 ekin = 18.8991937919881 | erot = 26.7996687691974 | epot = -79.2633131172258 | etot = -33.5644505560403 +707000 ekin = 18.5022273016031 | erot = 27.3532672566161 | epot = -79.4199451130548 | etot = -33.5644505548355 +708000 ekin = 18.1401729300363 | erot = 27.8564306963449 | epot = -79.5610541808569 | etot = -33.5644505544757 +709000 ekin = 17.8234464200403 | erot = 28.2999901805008 | epot = -79.6878871558114 | etot = -33.5644505552703 +710000 ekin = 17.5523632022352 | erot = 28.66784646393 | epot = -79.7846602233792 | etot = -33.564450557214 +711000 ekin = 17.319410981167 | erot = 28.9359249877842 | epot = -79.8197865289555 | etot = -33.5644505600043 +712000 ekin = 17.1112174759792 | erot = 29.0741670939005 | epot = -79.7498351329345 | etot = -33.5644505630547 +713000 ekin = 16.9121266207384 | erot = 29.0513180252372 | epot = -79.5278952115921 | etot = -33.5644505656165 +714000 ekin = 16.7079630671362 | erot = 28.8416092685853 | epot = -79.1140229027166 | etot = -33.564450566995 +715000 ekin = 16.4890214415111 | erot = 28.4313561606375 | epot = -78.4848281689488 | etot = -33.5644505668002 +716000 ekin = 16.2513970083694 | erot = 27.8230898675347 | epot = -77.6389374409925 | etot = -33.5644505650884 +717000 ekin = 15.9963403731169 | erot = 27.0356716312561 | epot = -76.5964625666635 | etot = -33.5644505622904 +718000 ekin = 15.7361303250895 | erot = 26.1105494914754 | epot = -75.4111303728763 | etot = -33.5644505563113 +719000 ekin = 15.4991442332756 | erot = 25.1078869435359 | epot = -74.1714817315667 | etot = -33.5644505547552 +720000 ekin = 15.2869109984327 | erot = 24.051118277072 | epot = -72.9024798285824 | etot = -33.5644505530778 +721000 ekin = 15.0983958368563 | erot = 22.9636187921636 | epot = -71.6264651803974 | etot = -33.5644505513775 +722000 ekin = 14.9325120658119 | erot = 21.8688846316655 | epot = -70.3658472497603 | etot = -33.5644505522828 +723000 ekin = 14.7807572560571 | erot = 20.783177409075 | epot = -69.1283852152817 | etot = -33.5644505501496 +724000 ekin = 14.6422909698242 | erot = 19.7295658973655 | epot = -67.9363074154255 | etot = -33.5644505482357 +725000 ekin = 14.5216204992091 | erot = 18.7315290225185 | epot = -66.8176000682293 | etot = -33.5644505465018 +726000 ekin = 14.4243651447271 | erot = 17.8092496646936 | epot = -65.7980653543268 | etot = -33.5644505449061 +727000 ekin = 14.3569475465798 | erot = 16.9804196385917 | epot = -64.9018177285995 | etot = -33.564450543428 +728000 ekin = 14.2536930559593 | erot = 16.2469828282715 | epot = -64.0651265345919 | etot = -33.5644506503612 +729000 ekin = 13.8457257235901 | erot = 15.9222518581098 | epot = -63.3324280824188 | etot = -33.5644505007189 +730000 ekin = 14.0260810331572 | erot = 15.9641149780232 | epot = -63.5546467085729 | etot = -33.5644506973925 +731000 ekin = 14.2598526174267 | erot = 15.8407237779026 | epot = -63.6650270928699 | etot = -33.5644506975406 +732000 ekin = 14.5606957082 | erot = 15.8547631025675 | epot = -63.9799095095013 | etot = -33.5644506987338 +733000 ekin = 14.9193813420873 | erot = 16.0002143198209 | epot = -64.4840463630918 | etot = -33.5644507011835 +734000 ekin = 15.3191392217664 | erot = 16.2611439998487 | epot = -65.1447339265492 | etot = -33.5644507049341 +735000 ekin = 15.7356018991576 | erot = 16.6113471097583 | epot = -65.9113997186633 | etot = -33.5644507097475 +736000 ekin = 16.1415246377564 | erot = 17.0234641328674 | epot = -66.7294394793124 | etot = -33.5644507086886 +737000 ekin = 16.5186056071986 | erot = 17.4895868028313 | epot = -67.5726431223686 | etot = -33.5644507123387 +738000 ekin = 16.8458492085384 | erot = 17.9860152350135 | epot = -68.396315158488 | etot = -33.5644507149361 +739000 ekin = 17.1101498629012 | erot = 18.4929848437288 | epot = -69.167585422606 | etot = -33.5644507159759 +740000 ekin = 17.3014321651814 | erot = 18.9830167810243 | epot = -69.8488996784293 | etot = -33.5644507322236 +741000 ekin = 17.386590010487 | erot = 19.3806296469325 | epot = -70.3316703890898 | etot = -33.5644507316703 +742000 ekin = 17.3696644696972 | erot = 19.6766235531722 | epot = -70.6107387526117 | etot = -33.5644507297423 +743000 ekin = 17.2668900413887 | erot = 19.8790967523848 | epot = -70.7104375210217 | etot = -33.5644507272482 +744000 ekin = 17.0976280278394 | erot = 20.0010316352814 | epot = -70.6631103878251 | etot = -33.5644507247043 +745000 ekin = 16.8806625291024 | erot = 20.057055059626 | epot = -70.5021683110215 | etot = -33.5644507222932 +746000 ekin = 16.6327129002015 | erot = 20.0624105110988 | epot = -70.2595741313054 | etot = -33.5644507200051 +747000 ekin = 16.3685004950096 | erot = 20.033016856487 | epot = -69.9659680692887 | etot = -33.5644507177921 +748000 ekin = 16.1014103999543 | erot = 19.9854814659263 | epot = -69.6513425815366 | etot = -33.564450715656 +749000 ekin = 15.8440980133595 | erot = 19.9365592321122 | epot = -69.345107959121 | etot = -33.5644507136493 +750000 ekin = 15.6090531913871 | erot = 19.903896348463 | epot = -69.0774002509923 | etot = -33.5644507111422 +751000 ekin = 15.408391615066 | erot = 19.9047162348154 | epot = -68.8775585596421 | etot = -33.5644507097607 +752000 ekin = 15.2531866583631 | erot = 19.9485427704181 | epot = -68.7661801374899 | etot = -33.5644507087087 +753000 ekin = 15.1543901558436 | erot = 20.0407526996777 | epot = -68.7595935635481 | etot = -33.5644507080268 +754000 ekin = 15.1228286565093 | erot = 20.1821712344388 | epot = -68.8694505987027 | etot = -33.5644507077546 +755000 ekin = 15.1688994236201 | erot = 20.3687544760721 | epot = -69.1021046076738 | etot = -33.5644507079815 +756000 ekin = 15.3014995511365 | erot = 20.5913112901341 | epot = -69.4572615501853 | etot = -33.5644507089146 +757000 ekin = 15.5255754908458 | erot = 20.8349492485987 | epot = -69.9249754503695 | etot = -33.564450710925 +758000 ekin = 15.8381446956662 | erot = 21.0780442729328 | epot = -70.4806396830074 | etot = -33.5644507144084 +759000 ekin = 16.2241238949829 | erot = 21.291351107698 | epot = -71.0799257220707 | etot = -33.5644507193898 +760000 ekin = 16.6551901643007 | erot = 21.4392176816081 | epot = -71.6588585709879 | etot = -33.5644507250792 +761000 ekin = 17.0950183929184 | erot = 21.4853061130269 | epot = -72.1447752357869 | etot = -33.5644507298415 +762000 ekin = 17.5106763995147 | erot = 21.4029539273073 | epot = -72.4780810587706 | etot = -33.5644507319486 +763000 ekin = 17.8846255668858 | erot = 21.185914549962 | epot = -72.6349908475012 | etot = -33.5644507306534 +764000 ekin = 18.2201199371193 | erot = 20.8529192973068 | epot = -72.6374899610343 | etot = -33.5644507266082 +765000 ekin = 18.5372583928787 | erot = 20.4430950204984 | epot = -72.544804134769 | etot = -33.564450721392 +766000 ekin = 18.86309963268 | erot = 20.0050052471612 | epot = -72.4325555962364 | etot = -33.5644507163952 +767000 ekin = 19.2212066783145 | erot = 19.5864803417602 | epot = -72.3721377327923 | etot = -33.5644507127176 +768000 ekin = 19.6245116668901 | erot = 19.2265552432954 | epot = -72.4155176210351 | etot = -33.5644507108497 +769000 ekin = 20.0721792306237 | erot = 18.9509745495803 | epot = -72.5876044911024 | etot = -33.5644507108984 +770000 ekin = 20.5498085990298 | erot = 18.7702787055214 | epot = -72.884538017272 | etot = -33.5644507127209 +771000 ekin = 21.0321028839958 | erot = 18.679435439756 | epot = -73.2759890396338 | etot = -33.5644507158821 +772000 ekin = 21.4851799397904 | erot = 18.6615620363116 | epot = -73.7111926963688 | etot = -33.5644507202668 +773000 ekin = 21.8752230439093 | erot = 18.6848228542269 | epot = -74.1244966228291 | etot = -33.5644507246929 +774000 ekin = 22.1763496427708 | erot = 18.7081814097347 | epot = -74.4489817807521 | etot = -33.5644507282467 +775000 ekin = 22.3745717791238 | erot = 18.6931201232722 | epot = -74.6321426323703 | etot = -33.5644507299744 +776000 ekin = 22.4709552224375 | erot = 18.6135457350496 | epot = -74.648951686955 | etot = -33.564450729468 +777000 ekin = 22.4798367585086 | erot = 18.4639882108411 | epot = -74.5082756956863 | etot = -33.5644507263366 +778000 ekin = 22.4355420339161 | erot = 18.2585534539139 | epot = -74.2585462089044 | etot = -33.5644507210745 +779000 ekin = 22.3843529355789 | erot = 18.0309205308365 | epot = -73.9797241813393 | etot = -33.5644507149239 +780000 ekin = 22.3744386445496 | erot = 17.8258066816941 | epot = -73.7646960358077 | etot = -33.5644507095641 +781000 ekin = 22.1317599829093 | erot = 17.6891439214798 | epot = -73.3853547353444 | etot = -33.5644508309553 +782000 ekin = 21.1592753937775 | erot = 17.9407979297457 | epot = -72.6645240432862 | etot = -33.564450719763 +783000 ekin = 20.4598020812476 | erot = 19.0285770550549 | epot = -73.052829858984 | etot = -33.5644507226814 +784000 ekin = 20.5205611486876 | erot = 20.4251816834892 | epot = -74.5101936712772 | etot = -33.5644508391004 +785000 ekin = 20.9642653572837 | erot = 20.9633174771005 | epot = -75.4920336619114 | etot = -33.5644508275272 +786000 ekin = 21.4400765968759 | erot = 21.061583090539 | epot = -76.0661105191519 | etot = -33.5644508317371 +787000 ekin = 21.8830668853208 | erot = 21.0574506776045 | epot = -76.5049683963306 | etot = -33.5644508334054 +788000 ekin = 22.2673243737814 | erot = 20.9464326031856 | epot = -76.7782078095427 | etot = -33.5644508325756 +789000 ekin = 22.5826671465141 | erot = 20.7432248255376 | epot = -76.8903428020209 | etot = -33.5644508299692 +790000 ekin = 22.8323066866154 | erot = 20.4741989828028 | epot = -76.8709564960782 | etot = -33.56445082666 +791000 ekin = 23.0272356221831 | erot = 20.1684029992233 | epot = -76.7600894450125 | etot = -33.5644508236061 +792000 ekin = 23.1800436940963 | erot = 19.8507212176288 | epot = -76.5952157330443 | etot = -33.5644508213191 +793000 ekin = 23.300603133044 | erot = 19.5391467337423 | epot = -76.404200686658 | etot = -33.5644508198717 +794000 ekin = 23.3943971223733 | erot = 19.2453890910844 | epot = -76.2042370325532 | etot = -33.5644508190955 +795000 ekin = 23.4629811579683 | erot = 18.9772359492812 | epot = -76.0046679259086 | etot = -33.5644508186592 +796000 ekin = 23.5050545285291 | erot = 18.7401074031681 | epot = -75.8096127503046 | etot = -33.5644508186073 +797000 ekin = 23.5179235663088 | erot = 18.5376020828532 | epot = -75.6199764678595 | etot = -33.5644508186975 +798000 ekin = 23.4993095514253 | erot = 18.3721088645044 | epot = -75.4358692347521 | etot = -33.5644508188224 +799000 ekin = 23.4489395597834 | erot = 18.2446734411486 | epot = -75.258063819795 | etot = -33.564450818863 +800000 ekin = 23.3700597315759 | erot = 18.1549836094423 | epot = -75.0894941596996 | etot = -33.5644508186813 +801000 ekin = 23.2706429321765 | erot = 18.1018392066988 | epot = -74.9369329570152 | etot = -33.5644508181399 +802000 ekin = 23.1638659253445 | erot = 18.0841621417591 | epot = -74.8124788842758 | etot = -33.5644508171722 +803000 ekin = 23.0673439652931 | erot = 18.1021655927045 | epot = -74.7339603738614 | etot = -33.5644508158639 +804000 ekin = 23.0007989401313 | erot = 18.1579717421609 | epot = -74.7232214967841 | etot = -33.564450814492 +805000 ekin = 22.9823371371263 | erot = 18.2549251648251 | epot = -74.8017131154778 | etot = -33.5644508135264 +806000 ekin = 23.0241641619703 | erot = 18.3954330766867 | epot = -74.984048052 | etot = -33.5644508133431 +807000 ekin = 23.1289646264206 | erot = 18.5785443252248 | epot = -75.2719597659602 | etot = -33.5644508143147 +808000 ekin = 23.2881607697434 | erot = 18.7969609309069 | epot = -75.6495725171493 | etot = -33.5644508164989 +809000 ekin = 23.4826910126068 | erot = 19.0356597574091 | epot = -76.0828015896723 | etot = -33.5644508196564 +810000 ekin = 23.6859311917307 | erot = 19.2727961935001 | epot = -76.5231782085194 | etot = -33.5644508232885 +811000 ekin = 23.8683330193095 | erot = 19.4824424681752 | epot = -76.9152263142569 | etot = -33.5644508267723 +812000 ekin = 24.0021280336694 | erot = 19.6390320771543 | epot = -77.2056109397628 | etot = -33.5644508289391 +813000 ekin = 24.0705831548813 | erot = 19.7220219145477 | epot = -77.3570559007636 | etot = -33.5644508313346 +814000 ekin = 24.0556011517812 | erot = 19.7197957998033 | epot = -77.3398477836966 | etot = -33.5644508321121 +815000 ekin = 23.9426529222313 | erot = 19.6314238633418 | epot = -77.1385276168128 | etot = -33.5644508312396 +816000 ekin = 23.731133693213 | erot = 19.466072036005 | epot = -76.7616565581624 | etot = -33.5644508289444 +817000 ekin = 23.4336685350294 | erot = 19.2405112303572 | epot = -76.2386305910159 | etot = -33.5644508256293 +818000 ekin = 23.0739945646645 | erot = 18.9755381783867 | epot = -75.6139835648237 | etot = -33.5644508217725 +819000 ekin = 22.6837324026765 | erot = 18.6923648026043 | epot = -74.9405480232895 | etot = -33.5644508180087 +820000 ekin = 22.2835291279714 | erot = 18.4096381976571 | epot = -74.2576181415066 | etot = -33.5644508158781 +821000 ekin = 21.8822278938176 | erot = 18.141291498877 | epot = -73.5879702071845 | etot = -33.5644508144899 +822000 ekin = 21.4884880533111 | erot = 17.8956786276998 | epot = -72.9486174948433 | etot = -33.5644508138324 +823000 ekin = 21.1064787927768 | erot = 17.6755757474125 | epot = -72.3465053539623 | etot = -33.564450813773 +824000 ekin = 20.7370980701816 | erot = 17.4789023716297 | epot = -71.7804512559058 | etot = -33.5644508140945 +825000 ekin = 20.3797998929284 | erot = 17.3000855940531 | epot = -71.2443363015056 | etot = -33.5644508145241 +826000 ekin = 20.0346218856065 | erot = 17.1319532523354 | epot = -70.7310259527282 | etot = -33.5644508147862 +827000 ekin = 19.7039740663547 | erot = 16.9679189158217 | epot = -70.2363437968243 | etot = -33.5644508146479 +828000 ekin = 19.3938011099896 | erot = 16.8040573647366 | epot = -69.7623092887102 | etot = -33.5644508139841 +829000 ekin = 19.1138486595862 | erot = 16.6405709737945 | epot = -69.3188704461918 | etot = -33.5644508128111 +830000 ekin = 18.8769326813353 | erot = 16.4822215963422 | epot = -68.9236050889638 | etot = -33.5644508112863 +831000 ekin = 18.697311774337 | erot = 16.3375582362052 | epot = -68.5993208202243 | etot = -33.5644508096821 +832000 ekin = 18.5884699042913 | erot = 16.2171194616771 | epot = -68.3700401742869 | etot = -33.5644508083185 +833000 ekin = 18.5607795988464 | erot = 16.131079329091 | epot = -68.2563097354189 | etot = -33.5644508074815 +834000 ekin = 18.6195655893721 | erot = 16.0869173655938 | epot = -68.2709337623352 | etot = -33.5644508073693 +835000 ekin = 18.7639745681618 | erot = 16.0875916783619 | epot = -68.4160170545793 | etot = -33.5644508080557 +836000 ekin = 18.9868442891856 | erot = 16.130519235032 | epot = -68.6818143337116 | etot = -33.5644508094941 +837000 ekin = 19.2754657692627 | erot = 16.207438470387 | epot = -69.0473550511925 | etot = -33.5644508115428 +838000 ekin = 19.6129197642166 | erot = 16.3051003168942 | epot = -69.4824708951133 | etot = -33.5644508140025 +839000 ekin = 19.9795904915988 | erot = 16.4066729969167 | epot = -69.9507143051619 | etot = -33.5644508166465 +840000 ekin = 20.3545159452212 | erot = 16.4936833341199 | epot = -70.4126500985958 | etot = -33.5644508192548 +841000 ekin = 20.7164052641964 | erot = 16.548246927735 | epot = -70.829103013567 | etot = -33.5644508216356 +842000 ekin = 21.0443277173709 | erot = 16.5552492658878 | epot = -71.1640278069013 | etot = -33.5644508236425 +843000 ekin = 21.3182343501173 | erot = 16.504098715485 | epot = -71.3867838907757 | etot = -33.5644508251735 +844000 ekin = 21.5195641371082 | erot = 16.3898128616543 | epot = -71.4738278249128 | etot = -33.5644508261503 +845000 ekin = 21.6321888572324 | erot = 16.2134453017857 | epot = -71.4100849855142 | etot = -33.5644508264961 +846000 ekin = 21.6437998337389 | erot = 15.9820204440426 | epot = -71.1902711039102 | etot = -33.5644508261287 +847000 ekin = 21.5475782511098 | erot = 15.7081282908899 | epot = -70.8201573669942 | etot = -33.5644508249945 +848000 ekin = 21.3436927799336 | erot = 15.4091281568063 | epot = -70.3172717598687 | etot = -33.5644508231288 +849000 ekin = 21.040018068204 | erot = 15.1057456387123 | epot = -69.7102145276103 | etot = -33.564450820694 +850000 ekin = 20.6516241479064 | erot = 14.8199821289072 | epot = -69.0360570947859 | etot = -33.5644508179724 +851000 ekin = 20.1989966769928 | erot = 14.5725796445398 | epot = -68.3360271368306 | etot = -33.5644508152979 +852000 ekin = 19.7054052282539 | erot = 14.3805531694316 | epot = -67.6504092106676 | etot = -33.5644508129822 +853000 ekin = 19.1940724659069 | erot = 14.2553081918317 | epot = -67.013831468985 | etot = -33.5644508112464 +854000 ekin = 18.685752406539 | erot = 14.2015963027567 | epot = -66.4517995195066 | etot = -33.5644508102108 +855000 ekin = 18.1970763793973 | erot = 14.217263432367 | epot = -65.9787906216679 | etot = -33.5644508099036 +856000 ekin = 17.7397499755394 | erot = 14.293605095631 | epot = -65.597805881444 | etot = -33.5644508102736 +857000 ekin = 17.3205057828376 | erot = 14.4162007415788 | epot = -65.3011573356223 | etot = -33.5644508112059 +858000 ekin = 16.9416544321828 | erot = 14.5662556892476 | epot = -65.0723609339437 | etot = -33.5644508125133 +859000 ekin = 16.6020780530239 | erot = 14.7225727582617 | epot = -64.8891016252306 | etot = -33.5644508139451 +860000 ekin = 16.2985125202782 | erot = 14.8641879511938 | epot = -64.7271512866837 | etot = -33.5644508152118 +861000 ekin = 16.0269335804234 | erot = 14.9734306247742 | epot = -64.5648150212404 | etot = -33.5644508160429 +862000 ekin = 15.7838145531257 | erot = 15.0388248710163 | epot = -64.3870902403884 | etot = -33.5644508162464 +863000 ekin = 15.5670277438764 | erot = 15.0570871966147 | epot = -64.1885657562588 | etot = -33.5644508157676 +864000 ekin = 15.3762443300744 | erot = 15.0336448974535 | epot = -63.9743400422222 | etot = -33.5644508146943 +865000 ekin = 15.2131876579387 | erot = 14.9816007216251 | epot = -63.7592391926681 | etot = -33.5644508131043 +866000 ekin = 15.0809818320607 | erot = 14.9194629923979 | epot = -63.5648956359166 | etot = -33.5644508114581 +867000 ekin = 14.9827726531226 | erot = 14.8683323185733 | epot = -63.4155557815486 | etot = -33.5644508098527 +868000 ekin = 14.9218011269598 | erot = 14.8493296883198 | epot = -63.3355816237487 | etot = -33.5644508084691 +869000 ekin = 14.9010185138682 | erot = 14.8813222897364 | epot = -63.3467916110622 | etot = -33.5644508074576 +870000 ekin = 14.9227801778206 | erot = 14.9789108530707 | epot = -63.4661418378863 | etot = -33.5644508069951 +871000 ekin = 14.9884139368942 | erot = 15.1503817706812 | epot = -63.703246514838 | etot = -33.5644508072627 +872000 ekin = 15.0976914328012 | erot = 15.3955923521635 | epot = -64.0577345933959 | etot = -33.5644508084312 +873000 ekin = 15.2480781394194 | erot = 15.7042636320403 | epot = -64.5167925820518 | etot = -33.5644508105921 +874000 ekin = 15.4340038880574 | erot = 16.055356092982 | epot = -65.053810794677 | etot = -33.5644508136376 +875000 ekin = 15.6465534583829 | erot = 16.4187317020441 | epot = -65.6297359776216 | etot = -33.5644508171946 +876000 ekin = 15.8739222035519 | erot = 16.7595446910416 | epot = -66.1979177152847 | etot = -33.5644508206912 +877000 ekin = 16.1027155819911 | erot = 17.0444943473801 | epot = -66.7116607529112 | etot = -33.5644508235401 +878000 ekin = 16.319791048708 | erot = 17.2478151737007 | epot = -67.1320570477561 | etot = -33.5644508253474 +879000 ekin = 16.513852143331 | erot = 17.3548092235238 | epot = -67.4331121929392 | etot = -33.5644508260845 +880000 ekin = 16.6772706666643 | erot = 17.3624918756169 | epot = -67.6042133678519 | etot = -33.5644508255706 +881000 ekin = 16.8080553843206 | erot = 17.2784522473064 | epot = -67.6509584556495 | etot = -33.5644508240226 +882000 ekin = 16.9100399156744 | erot = 17.1190222525855 | epot = -67.5935129898763 | etot = -33.5644508216164 +883000 ekin = 16.9925722017344 | erot = 16.9073416710475 | epot = -67.4643646914728 | etot = -33.5644508186909 +884000 ekin = 17.0687034106809 | erot = 16.6704808404549 | epot = -67.3036350669103 | etot = -33.5644508157744 +885000 ekin = 17.1519974231529 | erot = 16.4352378856248 | epot = -67.1516861222243 | etot = -33.5644508134466 +886000 ekin = 17.2529390407585 | erot = 16.2234313547558 | epot = -67.0408212076545 | etot = -33.5644508121402 +887000 ekin = 17.3762921647762 | erot = 16.0482363412789 | epot = -66.9889793180409 | etot = -33.5644508119859 +888000 ekin = 17.520362098505 | erot = 15.9127130226943 | epot = -66.9975259340197 | etot = -33.5644508128205 +889000 ekin = 17.6781644467692 | erot = 15.8105908148255 | epot = -67.053206075905 | etot = -33.5644508143103 +890000 ekin = 17.8397117367786 | erot = 15.7285450848103 | epot = -67.1327076370755 | etot = -33.5644508154865 +891000 ekin = 17.9946822418325 | erot = 15.6526652214473 | epot = -67.2117982809621 | etot = -33.5644508176823 +892000 ekin = 18.1331274177217 | erot = 15.563184660984 | epot = -67.2607628981432 | etot = -33.5644508194375 +893000 ekin = 18.2472194998205 | erot = 15.4391901295465 | epot = -67.2508604500035 | etot = -33.5644508206365 +894000 ekin = 18.3321686671843 | erot = 15.2648175339455 | epot = -67.1614370222908 | etot = -33.564450821161 +895000 ekin = 18.3862908814765 | erot = 15.0310128841995 | epot = -66.9817545866243 | etot = -33.5644508209484 +896000 ekin = 18.4109116210726 | erot = 14.7366844097439 | epot = -66.7120468508501 | etot = -33.5644508200336 +897000 ekin = 18.4100490066795 | erot = 14.3885926448155 | epot = -66.3630924700693 | etot = -33.5644508185744 +898000 ekin = 18.3898281685202 | erot = 13.9998000563491 | epot = -65.9540790416773 | etot = -33.5644508168081 +899000 ekin = 18.3577139299705 | erot = 13.5871378088075 | epot = -65.509302553754 | etot = -33.564450814976 +900000 ekin = 18.3217786311141 | erot = 13.1685630404219 | epot = -65.054792484781 | etot = -33.5644508132449 +901000 ekin = 18.2902589942974 | erot = 12.7612484276711 | epot = -64.6159582336337 | etot = -33.5644508116652 +902000 ekin = 18.2715810710039 | erot = 12.3808553804282 | epot = -64.2168872615955 | etot = -33.5644508101635 +903000 ekin = 18.2748902577742 | erot = 12.04197991098 | epot = -63.8813209773376 | etot = -33.5644508085834 +904000 ekin = 18.3109460803817 | erot = 11.7594273506552 | epot = -63.6348242377774 | etot = -33.5644508067406 +905000 ekin = 18.393092548532 | erot = 11.5498594838196 | epot = -63.507402836842 | etot = -33.5644508044905 +906000 ekin = 18.5347341805732 | erot = 11.4295673220289 | epot = -63.5287523075689 | etot = -33.5644508049669 +907000 ekin = 18.7414362397562 | erot = 11.4045037441698 | epot = -63.7103907883216 | etot = -33.5644508043955 +908000 ekin = 19.01948896505 | erot = 11.4807236741048 | epot = -64.064663443761 | etot = -33.5644508046062 +909000 ekin = 19.370061418707 | erot = 11.6589605869467 | epot = -64.5934728113217 | etot = -33.5644508056681 +910000 ekin = 19.788210520863 | erot = 11.9333322638151 | epot = -65.2859935919935 | etot = -33.5644508073154 +911000 ekin = 20.2647618396155 | erot = 12.2921701370539 | epot = -66.1213827858005 | etot = -33.5644508091311 +912000 ekin = 20.7894338917871 | erot = 12.7195983389508 | epot = -67.0734830412077 | etot = -33.5644508104698 +913000 ekin = 21.3541857291101 | erot = 13.1939380946156 | epot = -68.1125746374356 | etot = -33.5644508137099 +914000 ekin = 21.9410171487178 | erot = 13.6876167577927 | epot = -69.1930847244104 | etot = -33.5644508179 +915000 ekin = 22.518884629029 | erot = 14.1693256816077 | epot = -70.252661133485 | etot = -33.5644508228483 +916000 ekin = 23.0495496122886 | erot = 14.6035757293001 | epot = -71.2175761703539 | etot = -33.5644508287652 +917000 ekin = 23.4897289756407 | erot = 14.9539952399446 | epot = -72.0081750488837 | etot = -33.5644508332984 +918000 ekin = 23.793918530387 | erot = 15.1976473317576 | epot = -72.5560167461632 | etot = -33.5644508840185 +919000 ekin = 23.6168045559219 | erot = 15.3655091451681 | epot = -72.546764543126 | etot = -33.564450842036 +920000 ekin = 23.1655316155466 | erot = 15.5814764778541 | epot = -72.3114589043119 | etot = -33.5644508109111 +921000 ekin = 22.8561009763955 | erot = 15.8041631554327 | epot = -72.2247149918464 | etot = -33.5644508600183 +922000 ekin = 22.4406172099256 | erot = 15.7102388759533 | epot = -71.7153069240717 | etot = -33.5644508381928 +923000 ekin = 21.8145072543786 | erot = 15.4204628569532 | epot = -70.7994209415843 | etot = -33.5644508302526 +924000 ekin = 21.0897106221477 | erot = 15.1252102346463 | epot = -69.7793716761032 | etot = -33.5644508193092 +925000 ekin = 20.3778961154116 | erot = 14.8990596223701 | epot = -68.8414065460385 | etot = -33.5644508082568 +926000 ekin = 19.7497733196884 | erot = 14.7841436172023 | epot = -68.0983677423196 | etot = -33.5644508054289 +927000 ekin = 19.2202389486492 | erot = 14.8057849928954 | epot = -67.5904747440152 | etot = -33.5644508024706 +928000 ekin = 18.8098178378655 | erot = 14.9862994179362 | epot = -67.3605680557094 | etot = -33.5644507999077 +929000 ekin = 18.5263530330417 | erot = 15.3189513447801 | epot = -67.4097551952486 | etot = -33.5644508174268 +930000 ekin = 18.3031582479208 | erot = 15.7144845870462 | epot = -67.5820936630876 | etot = -33.5644508281205 +931000 ekin = 18.0528353461445 | erot = 16.0920981649876 | epot = -67.7093843479757 | etot = -33.5644508368436 +932000 ekin = 17.7015072487275 | erot = 16.3874716161786 | epot = -67.6534297061045 | etot = -33.5644508411985 +933000 ekin = 17.211575779812 | erot = 16.5716045845824 | epot = -67.3476312032304 | etot = -33.5644508388361 +934000 ekin = 16.5514003367762 | erot = 16.6395832467501 | epot = -66.7554344853522 | etot = -33.564450901826 +935000 ekin = 15.4338979248173 | erot = 16.4795973814032 | epot = -65.4779461395113 | etot = -33.5644508332907 +936000 ekin = 14.2992444440305 | erot = 16.4524645769609 | epot = -64.3161598028593 | etot = -33.564450781868 +937000 ekin = 13.594877389297 | erot = 16.8307081817066 | epot = -63.9900363826699 | etot = -33.5644508116663 +938000 ekin = 13.1600926819737 | erot = 17.3617572865251 | epot = -64.0863008414443 | etot = -33.5644508729455 +939000 ekin = 12.6302856042602 | erot = 17.6616475412764 | epot = -63.8563839351059 | etot = -33.5644507895693 +940000 ekin = 12.1844103621837 | erot = 17.9750890379595 | epot = -63.7239501902423 | etot = -33.5644507900991 +941000 ekin = 11.8736812724101 | erot = 18.3544207840917 | epot = -63.79255284895 | etot = -33.5644507924482 +942000 ekin = 11.6856910034444 | erot = 18.7737996951239 | epot = -64.0239414943836 | etot = -33.5644507958152 +943000 ekin = 11.5993719863631 | erot = 19.1997647301752 | epot = -64.3635875159553 | etot = -33.564450799417 +944000 ekin = 11.5911163869142 | erot = 19.5969000490703 | epot = -64.7524672386315 | etot = -33.564450802647 +945000 ekin = 11.639459484541 | erot = 19.9326030898694 | epot = -65.1365133795222 | etot = -33.5644508051117 +946000 ekin = 11.7278293567757 | erot = 20.1807231909362 | epot = -65.4730033543077 | etot = -33.5644508065958 +947000 ekin = 11.8456010821895 | erot = 20.324153790967 | epot = -65.7342056801685 | etot = -33.5644508070121 +948000 ekin = 11.9879925809402 | erot = 20.3564922792948 | epot = -65.9089356666417 | etot = -33.5644508064067 +949000 ekin = 12.1551997602243 | erot = 20.2822909293999 | epot = -66.0019414945905 | etot = -33.5644508049663 +950000 ekin = 12.3510408470325 | erot = 20.115659623218 | epot = -66.0311512732532 | etot = -33.5644508030028 +951000 ekin = 12.5812930222758 | erot = 19.8773156844474 | epot = -66.0230595076182 | etot = -33.5644508008949 +952000 ekin = 12.8471183866925 | erot = 19.5848425912166 | epot = -65.9964117794652 | etot = -33.564450801556 +953000 ekin = 13.1479143636503 | erot = 19.2558560502527 | epot = -65.9682212137687 | etot = -33.5644507998657 +954000 ekin = 13.4859606885364 | erot = 18.9116614121342 | epot = -65.9620728994014 | etot = -33.5644507987308 +955000 ekin = 13.8607396756392 | erot = 18.5688220964155 | epot = -65.994012570258 | etot = -33.5644507982032 +956000 ekin = 14.2684790715045 | erot = 18.23867671937 | epot = -66.0716065890947 | etot = -33.5644507982202 +957000 ekin = 14.7022261388303 | erot = 17.9280212141735 | epot = -66.1946981516521 | etot = -33.5644507986483 +958000 ekin = 15.1523556915809 | erot = 17.6404102051721 | epot = -66.3572166960802 | etot = -33.5644507993272 +959000 ekin = 15.6074014520696 | erot = 17.3776018825342 | epot = -66.5494541347015 | etot = -33.5644508000977 +960000 ekin = 16.055105520303 | erot = 17.1408213598753 | epot = -66.760377680976 | etot = -33.5644508007977 +961000 ekin = 16.4838195085816 | erot = 16.9315995207268 | epot = -66.979869830664 | etot = -33.5644508013556 +962000 ekin = 16.8831178333153 | erot = 16.752450807508 | epot = -67.2000194425075 | etot = -33.5644508016842 +963000 ekin = 17.2446402437768 | erot = 16.6070593136442 | epot = -67.4161503591765 | etot = -33.5644508017555 +964000 ekin = 17.562694424349 | erot = 16.5001400875647 | epot = -67.6272853134984 | etot = -33.5644508015847 +965000 ekin = 17.8343164168747 | erot = 16.437096040881 | epot = -67.8358632589921 | etot = -33.5644508012364 +966000 ekin = 18.0588818068295 | erot = 16.4234839575503 | epot = -68.0468165651874 | etot = -33.5644508008075 +967000 ekin = 18.2373393703384 | erot = 16.4643418733569 | epot = -68.2661320441123 | etot = -33.5644508004171 +968000 ekin = 18.3712253513644 | erot = 16.5634469194537 | epot = -68.4991230710021 | etot = -33.5644508001841 +969000 ekin = 18.4616731850683 | erot = 16.7225928803125 | epot = -68.7487168655807 | etot = -33.5644508001999 +970000 ekin = 18.5086424153895 | erot = 16.9409874348876 | epot = -69.0140806508028 | etot = -33.5644508005257 +971000 ekin = 18.5105217612239 | erot = 17.214832239555 | epot = -69.2898048019491 | etot = -33.5644508011701 +972000 ekin = 18.4641879343137 | erot = 17.5371342494854 | epot = -69.5657729859032 | etot = -33.5644508021041 +973000 ekin = 18.3654968233623 | erot = 17.8977436725043 | epot = -69.8276912991286 | etot = -33.5644508032619 +974000 ekin = 18.2101154507905 | erot = 18.2835968621238 | epot = -70.0581631174661 | etot = -33.5644508045518 +975000 ekin = 17.9945660461061 | erot = 18.679151597941 | epot = -70.2381684499127 | etot = -33.5644508058656 +976000 ekin = 17.717330563609 | erot = 19.0670257232443 | epot = -70.3488070939419 | etot = -33.5644508070885 +977000 ekin = 17.3798453528906 | erot = 19.4288693817331 | epot = -70.3731655427282 | etot = -33.5644508081045 +978000 ekin = 16.9872047031722 | erot = 19.7465105573489 | epot = -70.2981660693277 | etot = -33.5644508088066 +979000 ekin = 16.5484157018381 | erot = 20.0033999874178 | epot = -70.116266498357 | etot = -33.5644508091011 +980000 ekin = 16.0760394950274 | erot = 20.1863036686509 | epot = -69.8267939695453 | etot = -33.5644508058671 +981000 ekin = 15.5958799597593 | erot = 20.2892058513337 | epot = -69.4495366177224 | etot = -33.5644508066295 +982000 ekin = 15.0884229586249 | erot = 20.3042918160036 | epot = -68.9571656249607 | etot = -33.5644508503322 +983000 ekin = 14.6278059338707 | erot = 20.1974254855586 | epot = -68.3896822274588 | etot = -33.5644508080295 +984000 ekin = 14.485718093269 | erot = 20.0570073304459 | epot = -68.1071762944406 | etot = -33.5644508707257 +985000 ekin = 14.2080885116351 | erot = 19.9192764069441 | epot = -67.6918157209786 | etot = -33.5644508023994 +986000 ekin = 13.9758845112991 | erot = 19.8429646049279 | epot = -67.3832999162394 | etot = -33.5644508000123 +987000 ekin = 13.8444879807334 | erot = 19.8435555011179 | epot = -67.2524942889555 | etot = -33.5644508071042 +988000 ekin = 13.7899576039149 | erot = 19.876553633637 | epot = -67.2309620426443 | etot = -33.5644508050923 +989000 ekin = 13.7826987903072 | erot = 19.9896360515821 | epot = -67.3367856483026 | etot = -33.5644508064133 +990000 ekin = 13.8064598100946 | erot = 20.1866383843989 | epot = -67.5575490030266 | etot = -33.5644508085331 +991000 ekin = 13.8444762357552 | erot = 20.455356874306 | epot = -67.8642839209134 | etot = -33.5644508108522 +992000 ekin = 13.8831356664543 | erot = 20.7777559193191 | epot = -68.2253423984327 | etot = -33.5644508126593 +993000 ekin = 13.9170731932667 | erot = 21.1354076794003 | epot = -68.6169316860712 | etot = -33.5644508134042 +994000 ekin = 13.9526839919551 | erot = 21.5142214723578 | epot = -69.0313562771973 | etot = -33.5644508128844 +995000 ekin = 14.0087177033998 | erot = 21.9069609499345 | epot = -69.4801294647094 | etot = -33.5644508113751 +996000 ekin = 14.1134297061039 | erot = 22.3130050958893 | epot = -69.9908856111372 | etot = -33.564450809144 +997000 ekin = 14.3000196986382 | erot = 22.73642078599 | epot = -70.6008912914758 | etot = -33.5644508068476 +998000 ekin = 14.6010980818731 | erot = 23.1830420697638 | epot = -71.3485909566375 | etot = -33.5644508050006 +999000 ekin = 15.04273129669 | erot = 23.6573925697404 | epot = -72.2645746768899 | etot = -33.5644508104595 +1000000 ekin = 15.6136601549948 | erot = 24.1382005377538 | epot = -73.31631150618 | etot = -33.5644508134314 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160018 39304000 +Loop time of 14.7322 on 4 procs for 1000000 steps with 16 atoms + +Performance: 100.052 ns/day, 0.240 hours/ns, 67878.359 timesteps/s, 1.086 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9563 | 7.0753 | 8.4914 | 52.5 | 48.03 +Bond | 0.16693 | 0.26884 | 0.34644 | 12.5 | 1.82 +Neigh | 0.004684 | 0.00475 | 0.004817 | 0.1 | 0.03 +Comm | 3.9378 | 5.5096 | 7.8538 | 63.4 | 37.40 +Output | 0.065585 | 0.069947 | 0.079293 | 2.1 | 0.47 +Modify | 0.59102 | 0.65384 | 0.71706 | 6.6 | 4.44 +Other | | 1.15 | | | 7.81 + +Nlocal: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.75 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 new file mode 100644 index 0000000000..78a6fdd51a --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/data.duplex2 @@ -0,0 +1,91 @@ +LAMMPS data file in real units via oxdna lj2real.py, date 2024-05-19 + +16 atoms +4 atom types +13 bonds +1 bond types +16 ellipsoids + +-170 170 xlo xhi +-170 170 ylo yhi +-170 170 zlo zhi + +Masses + +1 315.8376 +2 315.8376 +3 315.8376 +4 315.8376 + +Atoms # hybrid + +1 1 -5.224492277936935 -5.6003990662830665 3.072035980595378 1 1 1.0016462505133576 0 0 0 +2 2 -3.855482258589815 -8.54410812515585 6.182955020430966 1 1 1.0016462505133576 0 0 0 +3 3 -0.8418698080395857 -10.56041032511679 9.10967975032824 1 1 1.0016462505133576 0 0 0 +4 4 2.502394065492512 -10.715431837829685 12.145744722571814 1 1 1.0016462505133576 0 0 0 +5 1 5.355178690564601 -8.674171903962998 15.067785212133312 1 1 1.0016462505133576 0 0 0 +6 2 6.7305169669220595 -5.763569949980494 18.347908888941284 1 1 1.0016462505133576 0 0 0 +7 3 6.061219006086631 -3.4238594469157198 21.88758604427721 1 1 1.0016462505133576 0 0 0 +8 4 4.001186577913306 -2.576839632838177 26.12300846270287 1 1 1.0016462505133576 0 0 0 +9 1 3.454997351061381 -12.298079702286948 26.05718083554597 2 1 1.0016462505133576 0 0 0 +10 2 -0.2728181587270111 -11.028698363238112 23.169872406755868 2 1 1.0016462505133576 0 0 0 +11 3 -2.692868178466912 -7.73787195036868 20.549852065183913 2 1 1.0016462505133576 0 0 0 +12 4 -3.316857346830113 -4.145374554885233 17.08862230448963 2 1 1.0016462505133576 0 0 0 +13 1 -0.5308965342198838 -0.6095451431748122 13.28229291571604 3 1 1.0016462505133576 0 0 0 +14 2 1.5233668194980015 -0.46991432454420656 8.699204689407908 3 1 1.0016462505133576 0 0 0 +15 3 3.844548159551531 -2.026909836907328 5.074452450044903 3 1 1.0016462505133576 0 0 0 +16 4 4.325141724684425 -4.740799489595668 1.4104749932020408 3 1 1.0016462505133576 0 0 0 + +Velocities + +1 0.00026896558742537556 0.00011298695236274073 0.001242364337461123 0.7538466533118467 -1.2587520584415195 -1.1163576881067447 +2 -0.00019946914535880285 0.0013465785184092233 -0.0009479872206420321 -0.13024003640483983 -0.5006975787807386 0.17048535791572514 +3 -0.0010377647810347322 -0.0006804774738725614 -0.000302697462953215 -0.15638545864527348 -0.2683843524758034 -0.6295604792026762 +4 -0.0011968051721949484 -0.002808404437492725 0.00016214368951061121 -0.7029471277015998 1.2169631204234201 1.42700472482703 +5 -0.0008046113463391788 -0.001142874812754601 -0.0006767129075723855 0.304218367349499 -0.4005571162913614 0.5710347488390389 +6 -0.00023475461149269044 0.000959484075931813 0.0007283860029089665 0.3921776444343422 -2.399417440979843 0.3950910265578085 +7 0.0002545632912247854 -0.00019202725318668095 -0.0007112078778547229 1.4800522749729792 1.8058703404340948 -0.5778414965351256 +8 0.0018887377488028885 -0.0002473511615838234 0.0008120520191337178 0.18841278062652408 0.3347372075847072 -0.5408605905745774 +9 0.0002452564077667799 0.00020601300929708606 6.1033299095680186e-05 0.13966147753401867 -0.0005390290197378453 0.6635632318913824 +10 0.000968244047328249 0.0005529827424647325 -0.00020224034557198784 -0.7235582069719148 -1.9412262416735993 -1.289806869224333 +11 -0.0017543321990246556 -0.000939796984860897 0.0018048542648271923 -1.5775475529872025 -2.0891633737315023 0.40142307521789933 +12 -0.0005934853675296159 0.001116191652783757 4.626275649966328e-05 -1.200961814632207 0.4371811217355096 0.43287366246768927 +13 -0.0007222905985558083 -0.0005767904238661645 0.0006648020330562531 -1.084763819731394 1.1718860080947717 0.2470159472481526 +14 0.0002573730178578412 -0.00182797610679242 -0.00033107273492769625 -0.510496177490122 0.29118940603730814 0.9195837620128926 +15 -0.0010092903785878923 0.0011654195253227475 4.0609661125969864e-05 -0.723803934131871 0.07956576746268508 -1.1413793944128399 +16 -0.0009587558806876301 -0.0004046946607553641 -0.0002343452641922075 0.07373406158203998 -1.3986322243084912 0.4617216556119086 + +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 + +Ellipsoids + +1 9.999999997766462 9.999999997766462 9.999999997766462 0.9964752158482045 -0.053253555733239796 0.011391163807102514 -0.06380787090289707 +2 9.999999997766462 9.999999997766462 9.999999997766462 0.9369923833143513 0.11220716044648564 0.06732538499716349 0.3239168400846305 +3 9.999999997766462 9.999999997766462 9.999999997766462 0.797964932091827 0.14473096354527873 0.18374142699366386 0.5554673737937029 +4 9.999999997766462 9.999999997766462 9.999999997766462 0.5660864821344559 0.14688275499481052 0.09873742533340191 0.8051226439917721 +5 9.999999997766462 9.999999997766462 9.999999997766462 0.2533023785125306 0.12062313161679827 0.08583012223905846 0.9559922359911086 +6 9.999999997766462 9.999999997766462 9.999999997766462 -0.03855807343534716 0.08405913137017908 0.02236505169306371 0.9954632800204194 +7 9.999999997766462 9.999999997766462 9.999999997766462 -0.45592844330248017 0.1004550065061007 -0.052524745294758785 0.8827679181910482 +8 9.999999997766462 9.999999997766462 9.999999997766462 0.768021221540491 -0.009582139884533599 0.03658677589040892 -0.63930665074644 +9 9.999999997766462 9.999999997766462 9.999999997766462 -0.23299975754512345 0.688686395231341 0.6747873944883376 -0.12682324016841584 +10 9.999999997766462 9.999999997766462 9.999999997766462 -0.24662061871907232 0.8744456399178389 0.39370836087823996 -0.13970261209395163 +11 9.999999997766462 9.999999997766462 9.999999997766462 -0.087475900850909 0.977367602388229 0.14493549113095577 -0.12686307572668784 +12 9.999999997766462 9.999999997766462 9.999999997766462 -0.03181169300779214 0.9634374984140112 -0.2442360692534371 -0.10547485630879185 +13 9.999999997766462 9.999999997766462 9.999999997766462 -0.032786070696572266 0.7922941528811777 -0.6084214170523915 -0.03191282109962717 +14 9.999999997766462 9.999999997766462 9.999999997766462 0.047188686288341455 0.6316396208287698 -0.7737349519945348 0.011783095844627799 +15 9.999999997766462 9.999999997766462 9.999999997766462 -0.05869980642620335 -0.34229358203414423 0.9376740835056508 0.012519965878508689 +16 9.999999997766462 9.999999997766462 9.999999997766462 -0.08582818143150042 0.0008707732197394232 0.9939540921464659 -0.0684691735853161 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 new file mode 100644 index 0000000000..2d5936a3bd --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 @@ -0,0 +1,74 @@ +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + +set atom * mass 315.8376 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * oxrna2.real +special_bonds lj 0 1 1 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv oxrna2.real +pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2.real +pair_coeff * * oxrna2/hbond seqdep oxrna2.real +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.real +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.real +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.real +pair_coeff * * oxrna2/xstk oxrna2.real +pair_coeff * * oxrna2/coaxstk oxrna2.real +pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2.real + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 + +write_data last_config.${number}.* nocoeff +#write_restart last_config.${number}.* diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 new file mode 100644 index 0000000000..29558cf7b4 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.1 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.006 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxrna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041996 | etot = -33.5644496937292 +2000 ekin = 16.6191649168148 | erot = 16.5684372137643 | epot = -66.7520518221218 | etot = -33.5644496915427 +3000 ekin = 16.9230904408655 | erot = 16.5204480451833 | epot = -67.0079881759689 | etot = -33.5644496899201 +4000 ekin = 17.2772162612592 | erot = 16.4986792932201 | epot = -67.3403452437718 | etot = -33.5644496892925 +5000 ekin = 17.6866959075726 | erot = 16.5050138456573 | epot = -67.7561594428213 | etot = -33.5644496895913 +6000 ekin = 18.1531343302965 | erot = 16.5325161302816 | epot = -68.2501001506517 | etot = -33.5644496900737 +7000 ekin = 18.6806534933141 | erot = 16.5738535187237 | epot = -68.818956701435 | etot = -33.5644496893973 +8000 ekin = 19.2766528199697 | erot = 16.626151587963 | epot = -69.4672540969566 | etot = -33.5644496890239 +9000 ekin = 19.946149039732 | erot = 16.690847598574 | epot = -70.2014463262322 | etot = -33.5644496879261 +10000 ekin = 20.6973181248475 | erot = 16.777296043853 | epot = -71.039063854855 | etot = -33.5644496861545 +11000 ekin = 21.5395226247921 | erot = 16.901420997199 | epot = -72.0053933083061 | etot = -33.564449686315 +12000 ekin = 22.4717498465051 | erot = 17.0791755563663 | epot = -73.1153750880499 | etot = -33.5644496851785 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816827 | etot = -33.5644496847025 +14000 ekin = 24.6044210071245 | erot = 17.6425688028836 | epot = -75.8114394947882 | etot = -33.56444968478 +15000 ekin = 25.7999389267744 | erot = 18.0453525578632 | epot = -77.4097411694883 | etot = -33.5644496848507 +16000 ekin = 27.0739775537122 | erot = 18.536114233291 | epot = -79.1745414730759 | etot = -33.5644496860726 +17000 ekin = 28.4119581304117 | erot = 19.1137262760957 | epot = -81.0901340949627 | etot = -33.5644496884552 +18000 ekin = 29.7909545183301 | erot = 19.7704759932753 | epot = -83.1258802031779 | etot = -33.5644496915724 +19000 ekin = 31.1831510307731 | erot = 20.4915974540493 | epot = -85.2391981805602 | etot = -33.5644496957377 +20000 ekin = 32.5560965367941 | erot = 21.2528351748732 | epot = -87.373381412572 | etot = -33.5644497009046 +21000 ekin = 33.8683309875658 | erot = 22.0156446407475 | epot = -89.4484253379449 | etot = -33.5644497096315 +22000 ekin = 35.0747510230856 | erot = 22.7306302808711 | epot = -91.3698310187507 | etot = -33.5644497147941 +23000 ekin = 36.1427935644225 | erot = 23.3543658008635 | epot = -93.0616090845418 | etot = -33.5644497192558 +24000 ekin = 37.0484240543208 | erot = 23.8536351256839 | epot = -94.4665089004153 | etot = -33.5644497204106 +25000 ekin = 37.7873483857424 | erot = 24.2156130941778 | epot = -95.567411199049 | etot = -33.5644497191288 +26000 ekin = 38.3695951222895 | erot = 24.4472028227108 | epot = -96.381247661283 | etot = -33.5644497162827 +27000 ekin = 38.814245199114 | erot = 24.569649643868 | epot = -96.948344555808 | etot = -33.564449712826 +28000 ekin = 39.1436511594776 | erot = 24.6108705414912 | epot = -97.318971410458 | etot = -33.5644497094892 +29000 ekin = 39.3799077053085 | erot = 24.5987493007987 | epot = -97.5431067127119 | etot = -33.5644497066047 +30000 ekin = 39.543718776792 | erot = 24.5572061990989 | epot = -97.6653746802846 | etot = -33.5644497043937 +31000 ekin = 39.6556538792218 | erot = 24.5025482878259 | epot = -97.7226518696589 | etot = -33.5644497026113 +32000 ekin = 39.7376908979138 | erot = 24.4447365565301 | epot = -97.7468771552206 | etot = -33.5644497007767 +33000 ekin = 39.8178410436032 | erot = 24.3917276701347 | epot = -97.7740184125893 | etot = -33.5644496988513 +34000 ekin = 39.9276187144877 | erot = 24.3494773308424 | epot = -97.8415457422145 | etot = -33.5644496968845 +35000 ekin = 40.0972017271435 | erot = 24.3220925820239 | epot = -97.9837440042528 | etot = -33.5644496950853 +36000 ekin = 40.3554758289771 | erot = 24.3121132861365 | epot = -98.2320388089549 | etot = -33.5644496938413 +37000 ekin = 40.725317224184 | erot = 24.3194531164605 | epot = -98.609220034252 | etot = -33.5644496936075 +38000 ekin = 41.218461457732 | erot = 24.3399425111004 | epot = -99.1228536635587 | etot = -33.5644496947263 +39000 ekin = 41.8315835745714 | erot = 24.3642621379406 | epot = -99.7602954097942 | etot = -33.5644496972823 +40000 ekin = 42.5444333388251 | erot = 24.3777906096196 | epot = -100.486673649663 | etot = -33.5644497012185 +41000 ekin = 43.3221534386109 | erot = 24.3619359806986 | epot = -101.248539124816 | etot = -33.5644497055066 +42000 ekin = 44.1232219530967 | erot = 24.2968159627003 | epot = -101.984487625365 | etot = -33.5644497095679 +43000 ekin = 44.9043008441337 | erot = 24.1647850477424 | epot = -102.633535604781 | etot = -33.5644497129045 +44000 ekin = 45.6258073685752 | erot = 23.953775477634 | epot = -103.144032561026 | etot = -33.5644497148168 +45000 ekin = 46.2557013508714 | erot = 23.6596129163789 | epot = -103.47976398388 | etot = -33.5644497166297 +46000 ekin = 46.7711396854557 | erot = 23.2746461161514 | epot = -103.610235519167 | etot = -33.5644497175602 +47000 ekin = 47.1576706465411 | erot = 22.7983985986745 | epot = -103.520518961436 | etot = -33.5644497162202 +48000 ekin = 47.4067411848222 | erot = 22.24189270691 | epot = -103.213083606728 | etot = -33.5644497149961 +49000 ekin = 47.5134307536666 | erot = 21.6212608371929 | epot = -102.699141303773 | etot = -33.5644497129138 +50000 ekin = 47.4750496002024 | erot = 20.9637753825411 | epot = -102.003274691403 | etot = -33.5644497086593 +51000 ekin = 47.2893433305646 | erot = 20.3140174296332 | epot = -101.16781046916 | etot = -33.5644497089623 +52000 ekin = 46.9527474071891 | erot = 19.68086855223 | epot = -100.198065668178 | etot = -33.5644497087592 +53000 ekin = 46.4669221029442 | erot = 19.0628634962126 | epot = -99.0942353064246 | etot = -33.5644497072679 +54000 ekin = 45.8347987943733 | erot = 18.4752794596827 | epot = -97.8745279599043 | etot = -33.5644497058483 +55000 ekin = 45.059031662863 | erot = 17.9341671577873 | epot = -96.5576485255764 | etot = -33.5644497049261 +56000 ekin = 44.1409291390452 | erot = 17.4520797326571 | epot = -95.1574585762239 | etot = -33.5644497045216 +57000 ekin = 43.0792908324212 | erot = 17.037334269452 | epot = -93.6810748066111 | etot = -33.5644497047379 +58000 ekin = 41.8704923540597 | erot = 16.6939394056073 | epot = -92.1288814650802 | etot = -33.5644497054133 +59000 ekin = 40.5509408803223 | erot = 16.4316140927959 | epot = -90.5470046657477 | etot = -33.5644496926295 +60000 ekin = 39.1975830612663 | erot = 16.2583411314114 | epot = -89.0203738856257 | etot = -33.5644496929479 +61000 ekin = 35.7114984384222 | erot = 15.7928074869524 | epot = -85.0687559055441 | etot = -33.5644499801694 +62000 ekin = 34.7372517507007 | erot = 15.809440909604 | epot = -84.1111427028021 | etot = -33.5644500424973 +63000 ekin = 35.8178089566977 | erot = 16.1653492511931 | epot = -85.5476088513045 | etot = -33.5644506434137 +64000 ekin = 34.869236370394 | erot = 16.1670101597177 | epot = -84.6006971860832 | etot = -33.5644506559716 +65000 ekin = 33.846449455543 | erot = 16.1402632189656 | epot = -83.5511633293454 | etot = -33.5644506548368 +66000 ekin = 32.7636419796955 | erot = 16.0751240440813 | epot = -82.4032166770506 | etot = -33.5644506532738 +67000 ekin = 31.6420680628872 | erot = 15.9705642956741 | epot = -81.1770830093356 | etot = -33.5644506507743 +68000 ekin = 30.5061166759946 | erot = 15.8342590047122 | epot = -79.9048263284351 | etot = -33.5644506477283 +69000 ekin = 29.3793899831114 | erot = 15.678409289176 | epot = -78.6222499180454 | etot = -33.564450645758 +70000 ekin = 28.284277797061 | erot = 15.5192251789805 | epot = -77.367953618708 | etot = -33.5644506426665 +71000 ekin = 27.2428007223107 | erot = 15.3775924468402 | epot = -76.1848438089708 | etot = -33.5644506398198 +72000 ekin = 26.2738583640461 | erot = 15.2738682128153 | epot = -75.1121772142973 | etot = -33.5644506374359 +73000 ekin = 25.3929266243307 | erot = 15.225238925301 | epot = -74.1826161852592 | etot = -33.5644506356275 +74000 ekin = 24.6118800235875 | erot = 15.2440811522995 | epot = -73.4204118109363 | etot = -33.5644506350493 +75000 ekin = 23.9285421197333 | erot = 15.2937064902868 | epot = -72.7866996078847 | etot = -33.5644509978647 +76000 ekin = 23.6014258497327 | erot = 14.5530249139084 | epot = -71.7189013877706 | etot = -33.5644506241296 +77000 ekin = 24.0021186681933 | erot = 14.66725562535 | epot = -72.2338249119969 | etot = -33.5644506184536 +78000 ekin = 23.7667117018407 | erot = 14.8821032755388 | epot = -72.2132655967916 | etot = -33.5644506194121 +79000 ekin = 23.6362408803388 | erot = 15.1573231058555 | epot = -72.3580146069914 | etot = -33.5644506207971 +80000 ekin = 23.6008292998118 | erot = 15.4801164769236 | epot = -72.6453963992449 | etot = -33.5644506225096 +81000 ekin = 23.6479278988449 | erot = 15.8366782045229 | epot = -73.0490567276759 | etot = -33.5644506243081 +82000 ekin = 23.7631958527379 | erot = 16.2135577483199 | epot = -73.5412042271318 | etot = -33.564450626074 +83000 ekin = 23.9313380513044 | erot = 16.5989137528036 | epot = -74.0947024318235 | etot = -33.5644506277155 +84000 ekin = 24.1405337461447 | erot = 16.9832739889227 | epot = -74.6882583637861 | etot = -33.5644506287187 +85000 ekin = 24.3851366362422 | erot = 17.3594190811811 | epot = -75.3090063475336 | etot = -33.5644506301102 +86000 ekin = 24.6499622429148 | erot = 17.7229731863063 | epot = -75.9373860604631 | etot = -33.5644506312419 +87000 ekin = 24.9195866966142 | erot = 18.0734917202568 | epot = -76.5575290489246 | etot = -33.5644506320536 +88000 ekin = 25.1793742014108 | erot = 18.4146339772126 | epot = -77.158458811171 | etot = -33.5644506325475 +89000 ekin = 25.4156568494618 | erot = 18.7539686693896 | epot = -77.7340761514978 | etot = -33.5644506326463 +90000 ekin = 25.609684003566 | erot = 19.1040901404673 | epot = -78.2782247770974 | etot = -33.564450633064 +91000 ekin = 25.7348417969789 | erot = 19.4865010462251 | epot = -78.7857934757922 | etot = -33.5644506325881 +92000 ekin = 25.7824117490226 | erot = 19.9168308436453 | epot = -79.2636932257737 | etot = -33.5644506331059 +93000 ekin = 25.7436484203098 | erot = 20.4015276208925 | epot = -79.7096266744475 | etot = -33.5644506332451 +94000 ekin = 25.610748739912 | erot = 20.9498819611228 | epot = -80.1250813342097 | etot = -33.564450633175 +95000 ekin = 25.3788454256151 | erot = 21.5718811146967 | epot = -80.5151771730825 | etot = -33.5644506327707 +96000 ekin = 25.0476635684712 | erot = 22.2778886106733 | epot = -80.8900028110714 | etot = -33.5644506319269 +97000 ekin = 24.6228037012614 | erot = 23.0785820232949 | epot = -81.2658363557903 | etot = -33.5644506312341 +98000 ekin = 24.116365030335 | erot = 23.980262455698 | epot = -81.6610781157446 | etot = -33.5644506297116 +99000 ekin = 23.5467601995519 | erot = 24.9897227937723 | epot = -82.1009336213321 | etot = -33.5644506280079 +100000 ekin = 22.9377076830261 | erot = 26.1125444287915 | epot = -82.6147027382494 | etot = -33.5644506264317 +101000 ekin = 22.3162402354139 | erot = 27.3495277986758 | epot = -83.2302186594579 | etot = -33.5644506253682 +102000 ekin = 21.7099673799574 | erot = 28.6941289887295 | epot = -83.9685469938778 | etot = -33.5644506251909 +103000 ekin = 21.1440927333159 | erot = 30.130413105192 | epot = -84.8389564646036 | etot = -33.5644506260957 +104000 ekin = 20.6390360732686 | erot = 31.6318076720637 | epot = -85.8352943737421 | etot = -33.5644506284097 +105000 ekin = 20.2097356178038 | erot = 33.1559511277913 | epot = -86.9301373769589 | etot = -33.5644506313638 +106000 ekin = 19.8659962936248 | erot = 34.6591523175119 | epot = -88.0895992442174 | etot = -33.5644506330807 +107000 ekin = 19.6196926152683 | erot = 36.100338989929 | epot = -89.2844822415662 | etot = -33.5644506363689 +108000 ekin = 19.4737764770476 | erot = 37.4404659123052 | epot = -90.4786930287931 | etot = -33.5644506394402 +109000 ekin = 19.4257211238038 | erot = 38.6395727467607 | epot = -91.629744515762 | etot = -33.5644506451975 +110000 ekin = 19.4643317381238 | erot = 39.6495422786812 | epot = -92.6783246653831 | etot = -33.5644506485781 +111000 ekin = 19.5812097010519 | erot = 40.4340503208693 | epot = -93.5797106732657 | etot = -33.5644506513445 +112000 ekin = 19.7688752467972 | erot = 40.9641614008033 | epot = -94.2974873012517 | etot = -33.5644506536512 +113000 ekin = 20.0199352606492 | erot = 41.223561768641 | epot = -94.8079476827741 | etot = -33.5644506534839 +114000 ekin = 20.3316783135505 | erot = 41.2208106095099 | epot = -95.1169395739246 | etot = -33.5644506508641 +115000 ekin = 20.7092934859859 | erot = 40.9902193450394 | epot = -95.2639634786059 | etot = -33.5644506475807 +116000 ekin = 21.1584070130099 | erot = 40.5711692188944 | epot = -95.2940268781066 | etot = -33.5644506462023 +117000 ekin = 21.6717401642325 | erot = 40.0068194492249 | epot = -95.2430102574753 | etot = -33.5644506440179 +118000 ekin = 22.2304498749719 | erot = 39.3449170917023 | epot = -95.1398176087352 | etot = -33.5644506420609 +119000 ekin = 22.8040322747547 | erot = 38.6279078104798 | epot = -94.9963907285559 | etot = -33.5644506433214 +120000 ekin = 23.3636455910815 | erot = 37.8733163419356 | epot = -94.801412577584 | etot = -33.564450644567 +121000 ekin = 23.888334247959 | erot = 37.0853024873726 | epot = -94.5380873807864 | etot = -33.5644506454549 +122000 ekin = 24.3628295450746 | erot = 36.261752125414 | epot = -94.1890323184781 | etot = -33.5644506479895 +123000 ekin = 24.7728939422985 | erot = 35.3896441641771 | epot = -93.7269887541641 | etot = -33.5644506476884 +124000 ekin = 25.1206142173508 | erot = 34.4655545655651 | epot = -93.1506194284814 | etot = -33.5644506455655 +125000 ekin = 25.4216604350097 | erot = 33.5035163209335 | epot = -92.4896273979244 | etot = -33.5644506419812 +126000 ekin = 25.6927735129491 | erot = 32.5281184075519 | epot = -91.785342561111 | etot = -33.56445064061 +127000 ekin = 25.9460883081172 | erot = 31.5650113724827 | epot = -91.0755503181662 | etot = -33.5644506375663 +128000 ekin = 26.1993872383141 | erot = 30.6366650539223 | epot = -90.4005029275325 | etot = -33.5644506352961 +129000 ekin = 26.4652741313034 | erot = 29.7610339508673 | epot = -89.7907587151 | etot = -33.5644506329293 +130000 ekin = 26.7486727551205 | erot = 28.9506137583613 | epot = -89.2637371464484 | etot = -33.5644506329667 +131000 ekin = 27.0469092029044 | erot = 28.2034442942497 | epot = -88.8148041302872 | etot = -33.5644506331331 +132000 ekin = 27.3542874865317 | erot = 27.5160813886976 | epot = -88.4348195084739 | etot = -33.5644506332445 +133000 ekin = 27.6627378161423 | erot = 26.8888107912285 | epot = -88.115999240573 | etot = -33.5644506332022 +134000 ekin = 27.9672923181963 | erot = 26.3214524159622 | epot = -87.8531953671591 | etot = -33.5644506330005 +135000 ekin = 28.2641150379083 | erot = 25.8141340320102 | epot = -87.6426997025991 | etot = -33.5644506326806 +136000 ekin = 28.5509978141388 | erot = 25.3673179322113 | epot = -87.4827663786189 | etot = -33.5644506322688 +137000 ekin = 28.825915909221 | erot = 24.9801644637638 | epot = -87.3705310053152 | etot = -33.5644506323304 +138000 ekin = 29.0842610649339 | erot = 24.6492546073933 | epot = -87.2979663044158 | etot = -33.5644506320886 +139000 ekin = 29.3272222877258 | erot = 24.3700782380065 | epot = -87.2617511574337 | etot = -33.5644506317014 +140000 ekin = 29.5579798491516 | erot = 24.1376580585779 | epot = -87.2600885391681 | etot = -33.5644506314386 +141000 ekin = 29.7799846346249 | erot = 23.9462429930569 | epot = -87.2906782589382 | etot = -33.5644506312564 +142000 ekin = 29.9959841884915 | erot = 23.7899704636026 | epot = -87.3504052833039 | etot = -33.5644506312098 +143000 ekin = 30.2070349127784 | erot = 23.6632996950641 | epot = -87.4347852391688 | etot = -33.5644506313262 +144000 ekin = 30.4118840029093 | erot = 23.5613798569338 | epot = -87.5377144914396 | etot = -33.5644506315964 +145000 ekin = 30.6068456872279 | erot = 23.4803656669067 | epot = -87.6516619861204 | etot = -33.5644506319858 +146000 ekin = 30.7861230778205 | erot = 23.4176420010718 | epot = -87.7682157113363 | etot = -33.564450632444 +147000 ekin = 30.9424364770385 | erot = 23.3719366394227 | epot = -87.8788237493778 | etot = -33.5644506329166 +148000 ekin = 31.0677916134912 | erot = 23.3433216080134 | epot = -87.9755638548586 | etot = -33.564450633354 +149000 ekin = 31.1542520331539 | erot = 23.3331254537123 | epot = -88.0518281205811 | etot = -33.5644506337149 +150000 ekin = 31.1946418128177 | erot = 23.3437996409507 | epot = -88.1028920877325 | etot = -33.5644506339642 +151000 ekin = 31.1838063839322 | erot = 23.3785936220168 | epot = -88.1268506397958 | etot = -33.5644506338469 +152000 ekin = 31.1202290278299 | erot = 23.4412183836703 | epot = -88.125898045246 | etot = -33.5644506337458 +153000 ekin = 31.0032553217637 | erot = 23.5372189789008 | epot = -88.1049249338467 | etot = -33.5644506331823 +154000 ekin = 30.8354559406746 | erot = 23.6729952126947 | epot = -88.072901786295 | etot = -33.5644506329257 +155000 ekin = 30.6186135870526 | erot = 23.8551009557647 | epot = -88.0381651751689 | etot = -33.5644506323515 +156000 ekin = 30.3571457582588 | erot = 24.0914721103742 | epot = -88.0130685002276 | etot = -33.5644506315946 +157000 ekin = 30.0574108500346 | erot = 24.3907046676056 | epot = -88.0125661484805 | etot = -33.5644506308403 +158000 ekin = 29.725675692331 | erot = 24.7625567196346 | epot = -88.0526830421764 | etot = -33.5644506302108 +159000 ekin = 29.3667041507893 | erot = 25.2124449846207 | epot = -88.1435997656297 | etot = -33.5644506302196 +160000 ekin = 28.9829375848235 | erot = 25.7406189361246 | epot = -88.2880071520098 | etot = -33.5644506310616 +161000 ekin = 28.5708031098605 | erot = 26.3449808633556 | epot = -88.4802346049489 | etot = -33.5644506317328 +162000 ekin = 28.1278607476035 | erot = 27.0188065006218 | epot = -88.7111178809852 | etot = -33.5644506327599 +163000 ekin = 27.6515523776407 | erot = 27.7508923428456 | epot = -88.9668953542076 | etot = -33.5644506337213 +164000 ekin = 27.1398166575402 | erot = 28.5265897115496 | epot = -89.2308570046128 | etot = -33.5644506355231 +165000 ekin = 26.5901801294065 | erot = 29.3236809534458 | epot = -89.478311720126 | etot = -33.5644506372737 +166000 ekin = 26.0027550423919 | erot = 30.1148491025849 | epot = -89.6820547838262 | etot = -33.5644506388494 +167000 ekin = 25.3815734826352 | erot = 30.8714146428653 | epot = -89.8174387656332 | etot = -33.5644506401327 +168000 ekin = 24.7338280126162 | erot = 31.5656853660149 | epot = -89.8639640196475 | etot = -33.5644506410165 +169000 ekin = 24.0691061638267 | erot = 32.1733410341194 | epot = -89.8068978394102 | etot = -33.5644506414641 +170000 ekin = 23.3986380903836 | erot = 32.6761770397884 | epot = -89.6392657713668 | etot = -33.5644506411948 +171000 ekin = 22.7350947047584 | erot = 33.0649339609198 | epot = -89.3644793058835 | etot = -33.5644506402053 +172000 ekin = 22.0927595064379 | erot = 33.3397459263013 | epot = -88.9969560711893 | etot = -33.5644506384501 +173000 ekin = 21.4881436133187 | erot = 33.5098602953101 | epot = -88.5624545444277 | etot = -33.5644506357989 +174000 ekin = 20.9424106184102 | erot = 33.5950638981363 | epot = -88.1019251458272 | etot = -33.5644506292807 +175000 ekin = 20.4887725385275 | erot = 33.6332952588425 | epot = -87.6865184248803 | etot = -33.5644506275103 +176000 ekin = 20.1459992745671 | erot = 33.6413286939806 | epot = -87.3517785947221 | etot = -33.5644506261744 +177000 ekin = 19.9273952403454 | erot = 33.6264319072445 | epot = -87.1182777732156 | etot = -33.5644506256257 +178000 ekin = 19.84052681153 | erot = 33.5862782738547 | epot = -86.9912557125122 | etot = -33.5644506271275 +179000 ekin = 19.8828425829422 | erot = 33.5043404166422 | epot = -86.9516336276486 | etot = -33.5644506280643 +180000 ekin = 20.0524881206256 | erot = 33.3671042345402 | epot = -86.9840429849155 | etot = -33.5644506297498 +181000 ekin = 20.3414841297343 | erot = 33.1581782006442 | epot = -87.0641129622508 | etot = -33.5644506318723 +182000 ekin = 20.7352057198233 | erot = 32.8612622822509 | epot = -87.1609186361483 | etot = -33.5644506340741 +183000 ekin = 21.2137106223656 | erot = 32.4647477949401 | epot = -87.2429090532129 | etot = -33.5644506359073 +184000 ekin = 21.753758772068 | erot = 31.9655803613331 | epot = -87.2837897705988 | etot = -33.5644506371977 +185000 ekin = 22.3286746031905 | erot = 31.370802203917 | epot = -87.2639274448021 | etot = -33.5644506376946 +186000 ekin = 22.9115100132914 | erot = 30.6990331536457 | epot = -87.1749938042645 | etot = -33.5644506373275 +187000 ekin = 23.4775030152646 | erot = 29.9792070479746 | epot = -87.0211606994591 | etot = -33.5644506362199 +188000 ekin = 24.0059463479979 | erot = 29.2469949106376 | epot = -86.8173918933481 | etot = -33.5644506347127 +189000 ekin = 24.4809955944256 | erot = 28.5392131436686 | epot = -86.5846593713985 | etot = -33.5644506333043 +190000 ekin = 24.8911658073154 | erot = 27.8871249849478 | epot = -86.3427414248055 | etot = -33.5644506325423 +191000 ekin = 25.2275609419593 | erot = 27.3101259966561 | epot = -86.1021375715933 | etot = -33.5644506329779 +192000 ekin = 25.4831011426815 | erot = 26.8121375634353 | epot = -85.8596893403699 | etot = -33.564450634253 +193000 ekin = 25.2930335715005 | erot = 26.6410891958414 | epot = -85.4985734034485 | etot = -33.5644506361066 +194000 ekin = 25.0352601614032 | erot = 26.6525265483622 | epot = -85.2522373921937 | etot = -33.5644506824282 +195000 ekin = 25.0363508840855 | erot = 26.2378500699517 | epot = -84.8386516236489 | etot = -33.5644506696116 +196000 ekin = 24.9648942549692 | erot = 25.78683024187 | epot = -84.3161751669041 | etot = -33.5644506700649 +197000 ekin = 24.820085073243 | erot = 25.3002719383723 | epot = -83.684807680623 | etot = -33.5644506690076 +198000 ekin = 24.617288458851 | erot = 24.7762496503728 | epot = -82.9579887758224 | etot = -33.5644506665986 +199000 ekin = 24.377048383026 | erot = 24.2259949153754 | epot = -82.1674939619447 | etot = -33.5644506635433 +200000 ekin = 24.1224360020296 | erot = 23.6691820640811 | epot = -81.3560687261525 | etot = -33.5644506600419 +201000 ekin = 23.8775516468454 | erot = 23.1291743985682 | epot = -80.5711767022417 | etot = -33.5644506568281 +202000 ekin = 23.6646103059715 | erot = 22.6276096876224 | epot = -79.8566706478819 | etot = -33.5644506542881 +203000 ekin = 23.5017139925529 | erot = 22.1809863327317 | epot = -79.2471509779019 | etot = -33.5644506526173 +204000 ekin = 23.4012931943585 | erot = 21.7992926193315 | epot = -78.7650364652111 | etot = -33.5644506515211 +205000 ekin = 23.3698442687714 | erot = 21.4883950765849 | epot = -78.4226899967129 | etot = -33.5644506513567 +206000 ekin = 23.4080277663789 | erot = 21.2503388252137 | epot = -78.2228172433636 | etot = -33.5644506517709 +207000 ekin = 23.510672424487 | erot = 21.0828853352428 | epot = -78.1580084122739 | etot = -33.564450652544 +208000 ekin = 23.6683534180495 | erot = 20.982792192542 | epot = -78.2155962640683 | etot = -33.5644506534769 +209000 ekin = 23.8319531636201 | erot = 20.8686960092813 | epot = -78.2650998050279 | etot = -33.5644506321265 +210000 ekin = 24.1634900876329 | erot = 20.8246815259854 | epot = -78.5526222834702 | etot = -33.5644506698519 +211000 ekin = 24.4545474928994 | erot = 20.8320949387436 | epot = -78.851093093408 | etot = -33.564450661765 +212000 ekin = 24.7210588846791 | erot = 20.8889178093565 | epot = -79.1744273565292 | etot = -33.5644506624935 +213000 ekin = 24.9762555918523 | erot = 20.9956570670851 | epot = -79.5363633251146 | etot = -33.5644506661772 +214000 ekin = 25.205483004635 | erot = 21.1345527593194 | epot = -79.904486430984 | etot = -33.5644506670296 +215000 ekin = 25.4055444850383 | erot = 21.2948000239929 | epot = -80.2647951765804 | etot = -33.5644506675491 +216000 ekin = 25.5773395549964 | erot = 21.4659469017795 | epot = -80.6077371248515 | etot = -33.5644506680756 +217000 ekin = 25.7224226233962 | erot = 21.6383314527683 | epot = -80.925204744665 | etot = -33.5644506685004 +218000 ekin = 25.8456307141035 | erot = 21.7996006617643 | epot = -81.2096820449061 | etot = -33.5644506690382 +219000 ekin = 25.952452354154 | erot = 21.9358336225146 | epot = -81.4527366463123 | etot = -33.5644506696437 +220000 ekin = 26.0480501371105 | erot = 22.0331400323315 | epot = -81.6456408394103 | etot = -33.5644506699683 +221000 ekin = 26.1377559920962 | erot = 22.0801399062532 | epot = -81.7823465685503 | etot = -33.5644506702008 +222000 ekin = 26.2262421156876 | erot = 22.0692633440645 | epot = -81.8599561297652 | etot = -33.5644506700131 +223000 ekin = 26.3184403630104 | erot = 21.9982474658179 | epot = -81.8811384982303 | etot = -33.564450669402 +224000 ekin = 26.4171271373366 | erot = 21.8710288815827 | epot = -81.8526066880995 | etot = -33.5644506691801 +225000 ekin = 26.5225389104573 | erot = 21.6965423523224 | epot = -81.7835319309186 | etot = -33.5644506681389 +226000 ekin = 26.7157923548661 | erot = 21.3119214437974 | epot = -81.5921644821821 | etot = -33.5644506835186 +227000 ekin = 27.2484396437667 | erot = 20.6374955150002 | epot = -81.4503858460625 | etot = -33.5644506872956 +228000 ekin = 27.5078528971351 | erot = 20.2748179574298 | epot = -81.3471215226841 | etot = -33.5644506681192 +229000 ekin = 27.631283055081 | erot = 19.9858964954828 | epot = -81.1816302175522 | etot = -33.5644506669884 +230000 ekin = 27.7676058404106 | erot = 19.7189438600699 | epot = -81.0510003675314 | etot = -33.5644506670509 +231000 ekin = 27.917189899564 | erot = 19.4851196432342 | epot = -80.9667602108556 | etot = -33.5644506680573 +232000 ekin = 28.075807909483 | erot = 19.2892055600532 | epot = -80.9294641380291 | etot = -33.5644506684929 +233000 ekin = 28.2354888581566 | erot = 19.1284398309955 | epot = -80.9283793559269 | etot = -33.5644506667748 +234000 ekin = 28.3953039485291 | erot = 19.0132859353528 | epot = -80.973040551359 | etot = -33.564450667477 +235000 ekin = 28.5569493494324 | erot = 18.9585387746561 | epot = -81.0799387921139 | etot = -33.5644506680254 +236000 ekin = 28.7166448189416 | erot = 18.9671002034007 | epot = -81.2481956904871 | etot = -33.5644506681447 +237000 ekin = 28.872502381955 | erot = 19.0433381874402 | epot = -81.4802912373653 | etot = -33.5644506679701 +238000 ekin = 29.0257746255756 | erot = 19.1916941122086 | epot = -81.7819194053224 | etot = -33.5644506675381 +239000 ekin = 29.1795842186668 | erot = 19.4168064167523 | epot = -82.1608413028715 | etot = -33.5644506674523 +240000 ekin = 29.3337146101792 | erot = 19.7090725309346 | epot = -82.6072378097604 | etot = -33.5644506686467 +241000 ekin = 29.4868078966917 | erot = 20.0596352267871 | epot = -83.1108937927889 | etot = -33.5644506693101 +242000 ekin = 29.6351003169272 | erot = 20.4605457842645 | epot = -83.6600967716849 | etot = -33.5644506704932 +243000 ekin = 29.8921802425096 | erot = 20.6958964400126 | epot = -84.1525273495103 | etot = -33.564450666988 +244000 ekin = 30.2594419587612 | erot = 20.9649617308285 | epot = -84.788854393917 | etot = -33.5644507043273 +245000 ekin = 30.3074620328552 | erot = 21.3089995007004 | epot = -85.1809122847552 | etot = -33.5644507511996 +246000 ekin = 30.6998172933386 | erot = 21.0861202554748 | epot = -85.3503880690327 | etot = -33.5644505202193 +247000 ekin = 31.265212405902 | erot = 21.7433599271637 | epot = -86.5730230769931 | etot = -33.5644507439274 +248000 ekin = 31.2039013197071 | erot = 22.3578318777868 | epot = -87.1261839419724 | etot = -33.5644507444785 +249000 ekin = 31.0628965882674 | erot = 22.9361503364564 | epot = -87.563497668308 | etot = -33.5644507435842 +250000 ekin = 30.8544219835531 | erot = 23.4738999845616 | epot = -87.8927727106375 | etot = -33.5644507425228 +251000 ekin = 30.5979929542296 | erot = 23.9732495372637 | epot = -88.1356932312788 | etot = -33.5644507397854 +252000 ekin = 30.3186084933056 | erot = 24.4470234326924 | epot = -88.3300826628224 | etot = -33.5644507368245 +253000 ekin = 30.041632868323 | erot = 24.9117142614227 | epot = -88.5177978639943 | etot = -33.5644507342486 +254000 ekin = 29.6651322242815 | erot = 25.3352238224839 | epot = -88.5648072260565 | etot = -33.5644511792912 +255000 ekin = 27.9972596305184 | erot = 25.343644566417 | epot = -86.9053550134241 | etot = -33.5644508164887 +256000 ekin = 27.4480536506913 | erot = 26.2038023386853 | epot = -87.216306790649 | etot = -33.5644508012725 +257000 ekin = 28.5107044680624 | erot = 27.5793602337782 | epot = -89.6545158780358 | etot = -33.5644511761952 +258000 ekin = 28.9485040029259 | erot = 27.9141399630899 | epot = -90.4270947739431 | etot = -33.5644508079274 +259000 ekin = 29.1923898091059 | erot = 28.2760336628035 | epot = -91.0328742825817 | etot = -33.5644508106723 +260000 ekin = 29.442065950707 | erot = 28.6795119902558 | epot = -91.6860287570451 | etot = -33.5644508160824 +261000 ekin = 29.6845039883856 | erot = 29.1068404636931 | epot = -92.3557952701953 | etot = -33.5644508181166 +262000 ekin = 29.8834680797666 | erot = 29.5461970802723 | epot = -92.9941159814128 | etot = -33.5644508213739 +263000 ekin = 30.015935190767 | erot = 29.964909738063 | epot = -93.545295753821 | etot = -33.5644508249909 +264000 ekin = 30.0524877647281 | erot = 30.3384906869061 | epot = -93.9554292801698 | etot = -33.5644508285355 +265000 ekin = 29.9659450397407 | erot = 30.6431999052832 | epot = -94.1735957766809 | etot = -33.564450831657 +266000 ekin = 29.7355380957518 | erot = 30.8554934502802 | epot = -94.1554823800682 | etot = -33.5644508340362 +267000 ekin = 29.350217253177 | erot = 30.9531552650149 | epot = -93.8678233536528 | etot = -33.564450835461 +268000 ekin = 28.8109215600445 | erot = 30.9159121160384 | epot = -93.2912845119314 | etot = -33.5644508358484 +269000 ekin = 28.131229902636 | erot = 30.7258800106364 | epot = -92.4215607498827 | etot = -33.5644508366102 +270000 ekin = 27.3365120331628 | erot = 30.3685462542785 | epot = -91.26950914197 | etot = -33.5644508545286 +271000 ekin = 26.4621552466787 | erot = 29.8348321072734 | epot = -89.8614382055512 | etot = -33.5644508515991 +272000 ekin = 25.5514537841055 | erot = 29.123871510934 | epot = -88.2397761425329 | etot = -33.5644508474934 +273000 ekin = 24.6528090193024 | erot = 28.2453291639207 | epot = -86.4625890256565 | etot = -33.5644508424334 +274000 ekin = 23.8212346502742 | erot = 27.2200000603037 | epot = -84.6056855414942 | etot = -33.5644508309163 +275000 ekin = 22.9729777889705 | erot = 26.0804823635512 | epot = -82.6179111121121 | etot = -33.5644509595905 +276000 ekin = 22.0549791971374 | erot = 24.8883860441513 | epot = -80.5078160553758 | etot = -33.5644508140871 +277000 ekin = 22.291845448694 | erot = 23.6844629884807 | epot = -79.540759443928 | etot = -33.5644510067533 +278000 ekin = 22.2933944834771 | erot = 22.3796695906392 | epot = -78.2375149019929 | etot = -33.5644508278766 +279000 ekin = 22.3659748250016 | erot = 21.1183819743967 | epot = -77.0488076287097 | etot = -33.5644508293114 +280000 ekin = 22.5183002078625 | erot = 19.9334324614308 | epot = -76.0161834966431 | etot = -33.5644508273498 +281000 ekin = 22.7529481191411 | erot = 18.8478601493348 | epot = -75.1652590940351 | etot = -33.5644508255591 +282000 ekin = 23.0795879184867 | erot = 17.8776966475211 | epot = -74.5217353872447 | etot = -33.564450821237 +283000 ekin = 23.5210121271307 | erot = 17.0345324476566 | epot = -74.1199953957228 | etot = -33.5644508209355 +284000 ekin = 24.07992475589 | erot = 16.3233784658841 | epot = -73.9677540517476 | etot = -33.5644508299736 +285000 ekin = 24.7785446246423 | erot = 15.7478244913642 | epot = -74.0908199422233 | etot = -33.5644508262167 +286000 ekin = 25.636838734536 | erot = 15.3047487827835 | epot = -74.5060383422483 | etot = -33.5644508249288 +287000 ekin = 26.6214548224706 | erot = 14.9922504829288 | epot = -75.1781561308958 | etot = -33.5644508254964 +288000 ekin = 27.7267158888572 | erot = 14.8012865017013 | epot = -76.0924532218297 | etot = -33.5644508312711 +289000 ekin = 28.8920167227279 | erot = 14.7169892845691 | epot = -77.1734568439386 | etot = -33.5644508366416 +290000 ekin = 30.0553666648387 | erot = 14.7251675417572 | epot = -78.3449850482589 | etot = -33.5644508416631 +291000 ekin = 31.1595769632387 | erot = 14.811929120259 | epot = -79.5359569290839 | etot = -33.5644508455862 +292000 ekin = 32.1608216689813 | erot = 14.9640713088845 | epot = -80.6893438261509 | etot = -33.564450848285 +293000 ekin = 33.0319319380177 | erot = 15.168173905447 | epot = -81.7645566935966 | etot = -33.5644508501319 +294000 ekin = 33.7599421346976 | erot = 15.4088106779812 | epot = -82.7332036642767 | etot = -33.5644508515979 +295000 ekin = 34.3413485939712 | erot = 15.667394334235 | epot = -83.5731937811218 | etot = -33.5644508529156 +296000 ekin = 34.7782829446776 | erot = 15.9229210434175 | epot = -84.26565484209 | etot = -33.5644508539949 +297000 ekin = 35.0767101392392 | erot = 16.1546669536439 | epot = -84.7958279474754 | etot = -33.5644508545923 +298000 ekin = 35.2457989813493 | erot = 16.3457320030339 | epot = -85.1559818389166 | etot = -33.5644508545334 +299000 ekin = 35.2970066855207 | erot = 16.4859983979522 | epot = -85.347455937312 | etot = -33.564450853839 +300000 ekin = 35.2422237261662 | erot = 16.5735941681655 | epot = -85.3802687470049 | etot = -33.5644508526733 +301000 ekin = 35.0916597610801 | erot = 16.6147820199824 | epot = -85.2708926322694 | etot = -33.5644508512069 +302000 ekin = 34.8528128910573 | erot = 16.6227287108408 | epot = -85.0399924514116 | etot = -33.5644508495135 +303000 ekin = 34.5312597670619 | erot = 16.6156181966414 | epot = -84.7113288113064 | etot = -33.5644508476031 +304000 ekin = 34.1313674341479 | erot = 16.6227567332271 | epot = -84.3185750111593 | etot = -33.5644508437843 +305000 ekin = 33.6571822643538 | erot = 16.6720234605616 | epot = -83.8936565670797 | etot = -33.5644508421643 +306000 ekin = 33.1151986332185 | erot = 16.7769746117161 | epot = -83.4566240858681 | etot = -33.5644508409335 +307000 ekin = 32.5134330702932 | erot = 16.9437629167783 | epot = -83.02164682739 | etot = -33.5644508403184 +308000 ekin = 31.8601474906921 | erot = 17.1694637372502 | epot = -82.5940620683754 | etot = -33.564450840433 +309000 ekin = 31.1628016434689 | erot = 17.4420089824522 | epot = -82.169261466886 | etot = -33.564450840965 +310000 ekin = 30.4284939703374 | erot = 17.7430091431839 | epot = -81.7359539560138 | etot = -33.5644508424925 +311000 ekin = 29.6636970637345 | erot = 18.0450727084457 | epot = -81.2732206157263 | etot = -33.5644508435461 +312000 ekin = 28.8763119838581 | erot = 18.3211026916569 | epot = -80.7618655199121 | etot = -33.5644508443971 +313000 ekin = 28.0757317032389 | erot = 18.5482322978723 | epot = -80.18841484566 | etot = -33.5644508445488 +314000 ekin = 27.2754576015478 | erot = 18.7102692133214 | epot = -79.5501776586848 | etot = -33.5644508438156 +315000 ekin = 26.492751287582 | erot = 18.8002978243514 | epot = -78.8574999542526 | etot = -33.5644508423192 +316000 ekin = 25.7476825207451 | erot = 18.8201859998617 | epot = -78.1323193609057 | etot = -33.5644508402989 +317000 ekin = 25.061490505917 | erot = 18.7788964667389 | epot = -77.4048378106934 | etot = -33.5644508380374 +318000 ekin = 24.4546904069621 | erot = 18.6903703700711 | epot = -76.70951161281 | etot = -33.5644508357768 +319000 ekin = 23.9454326767099 | erot = 18.5716676910327 | epot = -76.0815512014053 | etot = -33.5644508336627 +320000 ekin = 23.5484361619436 | erot = 18.4417359442066 | epot = -75.5546229378898 | etot = -33.5644508317396 +321000 ekin = 23.2745454667293 | erot = 18.3209670206422 | epot = -75.1599633173638 | etot = -33.5644508299923 +322000 ekin = 23.1307065451601 | erot = 18.2311244117378 | epot = -74.9262817853413 | etot = -33.5644508284434 +323000 ekin = 23.1199305196705 | erot = 18.1948729379475 | epot = -74.8792542848651 | etot = -33.5644508272471 +324000 ekin = 23.2402241372721 | erot = 18.2346442881315 | epot = -75.0393192521543 | etot = -33.5644508267507 +325000 ekin = 23.4710021373605 | erot = 18.3668956955574 | epot = -75.4023486642627 | etot = -33.5644508313448 +326000 ekin = 23.7795455091373 | erot = 18.5932769387736 | epot = -75.9372732824513 | etot = -33.5644508345405 +327000 ekin = 24.1343713309104 | erot = 18.9009306660405 | epot = -76.5997528364855 | etot = -33.5644508395347 +328000 ekin = 24.4953646019651 | erot = 19.2611055951325 | epot = -77.3209210429526 | etot = -33.564450845855 +329000 ekin = 24.8184483225885 | erot = 19.6309716495633 | epot = -78.0138708245784 | etot = -33.5644508524265 +330000 ekin = 25.064815357625 | erot = 19.9600875040515 | epot = -78.5893537191764 | etot = -33.5644508574999 +331000 ekin = 25.210138372085 | erot = 20.2008919381964 | epot = -78.9754811706065 | etot = -33.5644508603252 +332000 ekin = 25.2457706637465 | erot = 20.3248269292201 | epot = -79.1350484525863 | etot = -33.5644508596197 +333000 ekin = 25.1861890028038 | erot = 20.3296166390246 | epot = -79.0802564973891 | etot = -33.5644508555607 +334000 ekin = 25.0662190978875 | erot = 20.2399843242263 | epot = -78.8706542713047 | etot = -33.5644508491909 +335000 ekin = 24.9333683334916 | erot = 20.10098162188 | epot = -78.5988007973609 | etot = -33.5644508419894 +336000 ekin = 24.838111457398 | erot = 19.9670256543986 | epot = -78.3695879471494 | etot = -33.5644508353528 +337000 ekin = 24.8247545149941 | erot = 19.8908557634947 | epot = -78.2800611092981 | etot = -33.5644508308092 +338000 ekin = 24.9246805340852 | erot = 19.9088859975653 | epot = -78.3980173596517 | etot = -33.5644508280012 +339000 ekin = 25.1522743468773 | erot = 20.043365846553 | epot = -78.7600910207995 | etot = -33.5644508273693 +340000 ekin = 25.5040328013693 | erot = 20.306324357249 | epot = -79.3748079873049 | etot = -33.5644508286866 +341000 ekin = 25.9593882031618 | erot = 20.6972938179444 | epot = -80.2211328525995 | etot = -33.5644508314932 +342000 ekin = 26.4842114254738 | erot = 21.2060406180888 | epot = -81.2547028788679 | etot = -33.5644508353053 +343000 ekin = 27.0356929912357 | erot = 21.815327972342 | epot = -82.4154718031651 | etot = -33.5644508395875 +344000 ekin = 27.5676973344761 | erot = 22.5033872894512 | epot = -83.6355354677601 | etot = -33.5644508438328 +345000 ekin = 28.0359749646807 | erot = 23.2463366467675 | epot = -84.8467624590903 | etot = -33.5644508476421 +346000 ekin = 28.4026013552871 | erot = 24.0201112992161 | epot = -85.9871635052192 | etot = -33.564450850716 +347000 ekin = 28.6398915194528 | erot = 24.8020103746231 | epot = -87.0063527467572 | etot = -33.5644508526813 +348000 ekin = 28.7326075377482 | erot = 25.5714490942921 | epot = -87.8685074860267 | etot = -33.5644508539863 +349000 ekin = 28.6752584344036 | erot = 26.3100180841384 | epot = -88.549727373061 | etot = -33.564450854519 +350000 ekin = 28.4730637357079 | erot = 27.0009502159031 | epot = -89.038464806185 | etot = -33.564450854574 +351000 ekin = 28.1395378484453 | erot = 27.6270646736909 | epot = -89.3310533767997 | etot = -33.5644508546635 +352000 ekin = 27.692958073856 | erot = 28.1676652362281 | epot = -89.4250741653402 | etot = -33.5644508552561 +353000 ekin = 27.1526950366525 | erot = 28.5958100264823 | epot = -89.3129559196985 | etot = -33.5644508565636 +354000 ekin = 26.5365141387121 | erot = 28.8781341171817 | epot = -88.9790991141991 | etot = -33.5644508583052 +355000 ekin = 25.8598799836129 | erot = 28.9793031096872 | epot = -88.4036339528938 | etot = -33.5644508595937 +356000 ekin = 25.1375717946229 | erot = 28.8722956885124 | epot = -87.5743183424417 | etot = -33.5644508593064 +357000 ekin = 24.3868741548633 | erot = 28.5495289601074 | epot = -86.5008539716514 | etot = -33.5644508566807 +358000 ekin = 23.6300778926751 | erot = 28.0297879776407 | epot = -85.2243167221727 | etot = -33.5644508518569 +359000 ekin = 22.8939201469052 | erot = 27.355677035979 | epot = -83.8140480288444 | etot = -33.5644508459602 +360000 ekin = 22.206578007299 | erot = 26.5834479666855 | epot = -82.3544768140201 | etot = -33.5644508400356 +361000 ekin = 21.5986345635157 | erot = 25.7744654426823 | epot = -80.9375508370781 | etot = -33.5644508308802 +362000 ekin = 21.1083260621075 | erot = 24.989507840829 | epot = -79.6622847317925 | etot = -33.564450828856 +363000 ekin = 20.7375100619836 | erot = 24.2576398932737 | epot = -78.5596007834521 | etot = -33.5644508281948 +364000 ekin = 20.476003367975 | erot = 23.5946470163905 | epot = -77.635101212758 | etot = -33.5644508283926 +365000 ekin = 20.3079089893725 | erot = 23.009513896542 | epot = -76.8818737148766 | etot = -33.5644508289621 +366000 ekin = 20.2147979335995 | erot = 22.508371935773 | epot = -76.2876206988782 | etot = -33.5644508295058 +367000 ekin = 20.1786185360397 | erot = 22.0973297018217 | epot = -75.8403990676851 | etot = -33.5644508298237 +368000 ekin = 20.1837486799222 | erot = 21.7835270635243 | epot = -75.5317265733032 | etot = -33.5644508298567 +369000 ekin = 20.2182310118282 | erot = 21.574738818764 | epot = -75.3574206602716 | etot = -33.5644508296795 +370000 ekin = 20.2742556079065 | erot = 21.4781104693876 | epot = -75.3168169068296 | etot = -33.5644508295354 +371000 ekin = 20.3477066126427 | erot = 21.4982876398118 | epot = -75.4104450815928 | etot = -33.5644508291383 +372000 ekin = 20.4391769085492 | erot = 21.6370751258624 | epot = -75.6407028633193 | etot = -33.5644508289077 +373000 ekin = 20.5523906693865 | erot = 21.8921389377599 | epot = -76.0089804360328 | etot = -33.5644508288864 +374000 ekin = 20.6947607298497 | erot = 22.2561865203504 | epot = -76.5153980788613 | etot = -33.5644508286612 +375000 ekin = 20.8734352289465 | erot = 22.7176361068345 | epot = -77.1555221652783 | etot = -33.5644508294973 +376000 ekin = 21.089493504449 | erot = 23.2620769848747 | epot = -77.9160213199094 | etot = -33.5644508305857 +377000 ekin = 21.3446674636834 | erot = 23.8720082855239 | epot = -78.7811265807323 | etot = -33.5644508315251 +378000 ekin = 21.64248542288 | erot = 24.5275644040167 | epot = -79.7345006597438 | etot = -33.5644508328471 +379000 ekin = 21.9906215820674 | erot = 25.2058289791334 | epot = -80.760901395464 | etot = -33.5644508342632 +380000 ekin = 22.3975872844685 | erot = 25.8799316875408 | epot = -81.8419698098752 | etot = -33.5644508378659 +381000 ekin = 22.8474625363943 | erot = 26.5196756829191 | epot = -82.9315890607488 | etot = -33.5644508414354 +382000 ekin = 23.3214968284424 | erot = 27.0935868814443 | epot = -83.9795345552253 | etot = -33.5644508453386 +383000 ekin = 23.7989486472446 | erot = 27.5682880226977 | epot = -84.9316875190629 | etot = -33.5644508491206 +384000 ekin = 24.2602946690265 | erot = 27.9101784190738 | epot = -85.7349239404018 | etot = -33.5644508523015 +385000 ekin = 24.6909701694311 | erot = 28.0892515731128 | epot = -86.3446725966466 | etot = -33.5644508541027 +386000 ekin = 25.0758089633983 | erot = 28.0812872789257 | epot = -86.7215471012156 | etot = -33.5644508588916 +387000 ekin = 25.3886917944075 | erot = 27.8683599140167 | epot = -86.8215025662873 | etot = -33.5644508578631 +388000 ekin = 25.6321888108903 | erot = 27.4567876604955 | epot = -86.6534273266304 | etot = -33.5644508552446 +389000 ekin = 25.8173007945516 | erot = 26.8690369422729 | epot = -86.2507885889323 | etot = -33.5644508521078 +390000 ekin = 25.9562629244357 | erot = 26.1386991559259 | epot = -85.6594129285287 | etot = -33.5644508481671 +391000 ekin = 26.0625510048269 | erot = 25.3050096521924 | epot = -84.9320115015289 | etot = -33.5644508445096 +392000 ekin = 26.1477279258622 | erot = 24.4077754077168 | epot = -84.1199541750021 | etot = -33.5644508414231 +393000 ekin = 26.2207009126332 | erot = 23.4862823971765 | epot = -83.2714341487272 | etot = -33.5644508389175 +394000 ekin = 26.2880235523287 | erot = 22.5776047859249 | epot = -82.4300791763575 | etot = -33.5644508381039 +395000 ekin = 26.3461327830984 | erot = 21.6992206106144 | epot = -81.6098042311068 | etot = -33.564450837394 +396000 ekin = 26.3925769143903 | erot = 20.8648963380663 | epot = -80.8219240890407 | etot = -33.5644508365841 +397000 ekin = 26.428035758933 | erot = 20.0875980485209 | epot = -80.0800846430096 | etot = -33.5644508355556 +398000 ekin = 26.456826416021 | erot = 19.3805747697538 | epot = -79.4018520200386 | etot = -33.5644508342638 +399000 ekin = 26.486391084066 | erot = 18.7576183807505 | epot = -78.8084602983018 | etot = -33.5644508334853 +400000 ekin = 26.5240355653678 | erot = 18.2309165845048 | epot = -78.3194029820227 | etot = -33.5644508321501 +401000 ekin = 26.5785515874793 | erot = 17.8133011772033 | epot = -77.9563035960443 | etot = -33.5644508313617 +402000 ekin = 26.6553316875252 | erot = 17.514632436928 | epot = -77.734414956193 | etot = -33.5644508317398 +403000 ekin = 26.7508441445099 | erot = 17.3369800813554 | epot = -77.652275059838 | etot = -33.5644508339727 +404000 ekin = 26.847889984788 | erot = 17.2703664407998 | epot = -77.6827072638883 | etot = -33.5644508383005 +405000 ekin = 26.913648151536 | erot = 17.2906409832311 | epot = -77.7687399796104 | etot = -33.5644508448433 +406000 ekin = 26.902674398225 | erot = 17.3519919760325 | epot = -77.8191172252429 | etot = -33.5644508509854 +407000 ekin = 26.7697793194821 | erot = 17.4151352557073 | epot = -77.7493654299019 | etot = -33.5644508547125 +408000 ekin = 26.4852107134516 | erot = 17.4599310842078 | epot = -77.5095926523416 | etot = -33.5644508546822 +409000 ekin = 26.0447937750069 | erot = 17.489715636437 | epot = -77.0989602629569 | etot = -33.5644508515129 +410000 ekin = 25.4686689668068 | erot = 17.525308599665 | epot = -76.5584284134685 | etot = -33.5644508469967 +411000 ekin = 24.7901856107123 | erot = 17.5925678630378 | epot = -75.9472043167211 | etot = -33.5644508429709 +412000 ekin = 24.0429450725907 | erot = 17.7112262982761 | epot = -75.3186222112118 | etot = -33.5644508403449 +413000 ekin = 23.2530709445256 | erot = 17.8904894596477 | epot = -74.7080112432066 | etot = -33.5644508390334 +414000 ekin = 22.4380957573478 | erot = 18.1309089877695 | epot = -74.1334555836572 | etot = -33.5644508385398 +415000 ekin = 21.6095002976116 | erot = 18.4284521142751 | epot = -73.602403250255 | etot = -33.5644508383683 +416000 ekin = 20.7759703157875 | erot = 18.7780315269414 | epot = -73.1184526809263 | etot = -33.5644508381974 +417000 ekin = 19.9459219947443 | erot = 19.1754390641456 | epot = -72.6858118967654 | etot = -33.5644508378755 +418000 ekin = 19.1290603146812 | erot = 19.6178812354861 | epot = -72.3113923875162 | etot = -33.5644508373488 +419000 ekin = 18.337241174772 | erot = 20.1037315119174 | epot = -72.0054235233031 | etot = -33.5644508366137 +420000 ekin = 17.5848708568132 | erot = 20.6319495840779 | epot = -71.7812712766011 | etot = -33.56445083571 +421000 ekin = 16.8888669767983 | erot = 21.2012508779721 | epot = -71.654568689522 | etot = -33.5644508347516 +422000 ekin = 16.2680311854784 | erot = 21.8088345390476 | epot = -71.6413165584825 | etot = -33.5644508339565 +423000 ekin = 15.7416423467535 | erot = 22.4484657014465 | epot = -71.7545588818543 | etot = -33.5644508336543 +424000 ekin = 15.3271568811325 | erot = 23.1079611162026 | epot = -71.9995688315969 | etot = -33.5644508342617 +425000 ekin = 15.0370245443348 | erot = 23.7664993128454 | epot = -72.3679746933972 | etot = -33.564450836217 +426000 ekin = 14.8748792453187 | erot = 24.3924933231442 | epot = -72.8318234082976 | etot = -33.5644508398346 +427000 ekin = 14.832039809902 | erot = 24.9432466995696 | epot = -73.3397373544821 | etot = -33.5644508450105 +428000 ekin = 14.8863924965724 | erot = 25.3682827941945 | epot = -73.8191261416202 | etot = -33.5644508508533 +429000 ekin = 15.0062259695096 | erot = 25.6182665544711 | epot = -74.1889433796231 | etot = -33.5644508556425 +430000 ekin = 15.1595389321706 | erot = 25.6590201133014 | epot = -74.3830099029893 | etot = -33.5644508575173 +431000 ekin = 15.3249133699301 | erot = 25.4851984008896 | epot = -74.3745626264541 | etot = -33.5644508556344 +432000 ekin = 15.4974987577291 | erot = 25.1253113466907 | epot = -74.1872609551818 | etot = -33.564450850762 +433000 ekin = 15.6867402477113 | erot = 24.6339851579825 | epot = -73.8851762504141 | etot = -33.5644508447203 +434000 ekin = 15.9084789524794 | erot = 24.0759117528502 | epot = -73.5488415445721 | etot = -33.5644508392426 +435000 ekin = 16.1769022059295 | erot = 23.5103596607615 | epot = -73.2517127019844 | etot = -33.5644508352934 +436000 ekin = 16.4997173059121 | erot = 22.982276516596 | epot = -73.0464446556282 | etot = -33.5644508331201 +437000 ekin = 16.8769806267692 | erot = 22.5199344326914 | epot = -72.9613658918858 | etot = -33.5644508324252 +438000 ekin = 17.3021259571189 | erot = 22.1372453982692 | epot = -73.0038221882045 | etot = -33.5644508328165 +439000 ekin = 17.7637229038904 | erot = 21.8373393625555 | epot = -73.1655131003915 | etot = -33.5644508339456 +440000 ekin = 18.2471223979642 | erot = 21.6157595595105 | epot = -73.4273327930288 | etot = -33.5644508355542 +441000 ekin = 18.7357201395202 | erot = 21.4628710845264 | epot = -73.7630420615274 | etot = -33.5644508374808 +442000 ekin = 19.2118878212758 | erot = 21.3654515420967 | epot = -74.1417902029639 | etot = -33.5644508395913 +443000 ekin = 19.6577318124847 | erot = 21.3079015376766 | epot = -74.53008419193 | etot = -33.5644508417687 +444000 ekin = 20.0558238633514 | erot = 21.2733344148632 | epot = -74.8936091221088 | etot = -33.5644508438943 +445000 ekin = 20.3899893912765 | erot = 21.2445884062657 | epot = -75.1990286433742 | etot = -33.564450845832 +446000 ekin = 20.6461236044623 | erot = 21.2052857367731 | epot = -75.4158601887455 | etot = -33.5644508475101 +447000 ekin = 20.8131102288242 | erot = 21.1405154512163 | epot = -75.5180765281394 | etot = -33.5644508480989 +448000 ekin = 20.8836321566285 | erot = 21.0415726580739 | epot = -75.4896556637134 | etot = -33.564450849011 +449000 ekin = 20.8549766397521 | erot = 20.9006105485552 | epot = -75.3200380377527 | etot = -33.5644508494454 +450000 ekin = 20.7289995990038 | erot = 20.7094982244637 | epot = -75.0029486728388 | etot = -33.5644508493713 +451000 ekin = 20.5121237021944 | erot = 20.4634057687326 | epot = -74.5399803196977 | etot = -33.5644508487708 +452000 ekin = 20.2152499009175 | erot = 20.1611428754593 | epot = -73.9408436240171 | etot = -33.5644508476403 +453000 ekin = 19.8534700766569 | erot = 19.8054562088314 | epot = -73.2233771314871 | etot = -33.5644508459988 +454000 ekin = 19.4456214293028 | erot = 19.4031472753521 | epot = -72.4132195485558 | etot = -33.5644508439009 +455000 ekin = 19.013720522958 | erot = 18.9648723131976 | epot = -71.5430436775731 | etot = -33.5644508414174 +456000 ekin = 18.5823093301098 | erot = 18.5046119868785 | epot = -70.6513721556565 | etot = -33.5644508386682 +457000 ekin = 18.1775784950835 | erot = 18.0385547552667 | epot = -69.78058408621 | etot = -33.5644508358598 +458000 ekin = 17.8262193053526 | erot = 17.5834820270548 | epot = -68.9741521653779 | etot = -33.5644508329705 +459000 ekin = 17.5544328315452 | erot = 17.1574115033618 | epot = -68.2762951652654 | etot = -33.5644508303584 +460000 ekin = 17.3857834994296 | erot = 16.7769882364438 | epot = -67.7272225641225 | etot = -33.5644508282491 +461000 ekin = 17.3389537757626 | erot = 16.455973724737 | epot = -67.3593783273661 | etot = -33.5644508268665 +462000 ekin = 17.4254421541841 | erot = 16.2041333991817 | epot = -67.1940263797602 | etot = -33.5644508263943 +463000 ekin = 17.6475549838229 | erot = 16.0264214063364 | epot = -67.2384272171003 | etot = -33.564450826941 +464000 ekin = 17.9971528391881 | erot = 15.9226257283447 | epot = -67.4842293960243 | etot = -33.5644508284914 +465000 ekin = 18.4555654856042 | erot = 15.8876205732821 | epot = -67.9076368897882 | etot = -33.5644508309019 +466000 ekin = 18.994833816268 | erot = 15.9122553308001 | epot = -68.4715399809881 | etot = -33.56445083392 +467000 ekin = 19.5800987880665 | erot = 15.9847161184822 | epot = -69.1292657437925 | etot = -33.5644508372437 +468000 ekin = 20.1726645576357 | erot = 16.092033474867 | epot = -69.8291488730892 | etot = -33.5644508405865 +469000 ekin = 20.7331520539173 | erot = 16.2213910260308 | epot = -70.5189939236682 | etot = -33.5644508437201 +470000 ekin = 21.2242791251891 | erot = 16.3610502015494 | epot = -71.1497801732201 | etot = -33.5644508464816 +471000 ekin = 21.6130740295016 | erot = 16.5009517692281 | epot = -71.6784766474807 | etot = -33.5644508487511 +472000 ekin = 21.8725913830426 | erot = 16.6332178546314 | epot = -72.0702600880887 | etot = -33.5644508504148 +473000 ekin = 21.9833185471591 | erot = 16.7527436323979 | epot = -72.3005130309141 | etot = -33.5644508513571 +474000 ekin = 21.9344099206197 | erot = 16.8578720765084 | epot = -72.3567328486035 | etot = -33.5644508514753 +475000 ekin = 21.7247480854268 | erot = 16.9509439426178 | epot = -72.2401428787492 | etot = -33.5644508507046 +476000 ekin = 21.3637036554458 | erot = 17.0384540155613 | epot = -71.9666085200589 | etot = -33.5644508490518 +477000 ekin = 20.8713853163245 | erot = 17.1305938642667 | epot = -71.5664300271903 | etot = -33.5644508465991 +478000 ekin = 20.278105615873 | erot = 17.2401904856046 | epot = -71.0827469450555 | etot = -33.5644508435779 +479000 ekin = 19.6228148922665 | erot = 17.3807417056378 | epot = -70.568007438203 | etot = -33.5644508402987 +480000 ekin = 18.9501924820064 | erot = 17.5641098022629 | epot = -70.0787531214702 | etot = -33.5644508372009 +481000 ekin = 18.3063999207717 | erot = 17.7978626898958 | epot = -69.6687134454551 | etot = -33.5644508347876 +482000 ekin = 17.7338800308325 | erot = 18.0826185785594 | epot = -69.3809494429303 | etot = -33.5644508335384 +483000 ekin = 17.2661333869276 | erot = 18.4098565339483 | epot = -69.240440754661 | etot = -33.5644508337851 +484000 ekin = 16.9123469725788 | erot = 18.5839236849874 | epot = -69.0607216152016 | etot = -33.5644509576354 +485000 ekin = 17.2473052114824 | erot = 17.4463141951386 | epot = -68.2580700313457 | etot = -33.5644506247246 +486000 ekin = 18.3155143091698 | erot = 17.1832730976792 | epot = -69.0632384225994 | etot = -33.5644510157505 +487000 ekin = 18.1324826614411 | erot = 17.2801627137661 | epot = -68.97709615336 | etot = -33.5644507781527 +488000 ekin = 18.065066671032 | erot = 17.4264266856946 | epot = -69.0559441347504 | etot = -33.5644507780238 +489000 ekin = 18.1230207571896 | erot = 17.62013699274 | epot = -69.3076085290087 | etot = -33.5644507790791 +490000 ekin = 18.2959502060246 | erot = 17.8551924365762 | epot = -69.7155934233775 | etot = -33.5644507807768 +491000 ekin = 18.5602651979885 | erot = 18.1239992625185 | epot = -70.2487152439638 | etot = -33.5644507834568 +492000 ekin = 18.8855238698909 | erot = 18.4159985147992 | epot = -70.8659731703599 | etot = -33.5644507856698 +493000 ekin = 19.2395352565568 | erot = 18.728264479198 | epot = -71.5322505227183 | etot = -33.5644507869634 +494000 ekin = 19.5921246700955 | erot = 19.0689157919617 | epot = -72.2254912499723 | etot = -33.564450787915 +495000 ekin = 19.0728202093635 | erot = 18.9158482409358 | epot = -71.553118977483 | etot = -33.5644505271837 +496000 ekin = 19.8797920565295 | erot = 18.7380967908333 | epot = -72.1823393794609 | etot = -33.5644505320982 +497000 ekin = 21.3129327566087 | erot = 19.2208596910155 | epot = -74.0982428018017 | etot = -33.5644503541775 +498000 ekin = 21.3264694811286 | erot = 19.7980335585692 | epot = -74.6889533936585 | etot = -33.5644503539607 +499000 ekin = 21.2778907742156 | erot = 20.4793064458065 | epot = -75.3216475743002 | etot = -33.5644503542781 +500000 ekin = 21.1661916282903 | erot = 21.2581781223902 | epot = -75.988820105787 | etot = -33.5644503551065 +501000 ekin = 20.9926825375652 | erot = 22.1178388255783 | epot = -76.6749717195959 | etot = -33.5644503564525 +502000 ekin = 20.7610606941479 | erot = 23.0317414653473 | epot = -77.3572525175607 | etot = -33.5644503580655 +503000 ekin = 20.4798770188399 | erot = 23.9650377707536 | epot = -78.0093651497042 | etot = -33.5644503601106 +504000 ekin = 20.1546807719764 | erot = 24.8789199645846 | epot = -78.5980510989298 | etot = -33.5644503623688 +505000 ekin = 19.7897861052766 | erot = 25.7326258924132 | epot = -79.0868623624994 | etot = -33.5644503648096 +506000 ekin = 19.3875459003549 | erot = 26.4882337371013 | epot = -79.4402300038003 | etot = -33.564450366344 +507000 ekin = 18.9527707503713 | erot = 27.1161379584882 | epot = -79.6333590756734 | etot = -33.5644503668138 +508000 ekin = 18.4930541127617 | erot = 27.6003825990922 | epot = -79.6578870777478 | etot = -33.5644503658939 +509000 ekin = 18.0182547166152 | erot = 27.9414911095304 | epot = -79.5241961902308 | etot = -33.5644503640852 +510000 ekin = 17.5239659446583 | erot = 28.1499521523349 | epot = -79.2383684583427 | etot = -33.5644503613495 +511000 ekin = 17.0202767588224 | erot = 28.2490270330593 | epot = -78.8337541499512 | etot = -33.5644503580695 +512000 ekin = 16.5245718006517 | erot = 28.2698315419544 | epot = -78.3588536974674 | etot = -33.5644503548613 +513000 ekin = 16.0539184296555 | erot = 28.2435719405511 | epot = -77.8619407224233 | etot = -33.5644503522167 +514000 ekin = 15.6229539751463 | erot = 28.1963871950865 | epot = -77.3837915206358 | etot = -33.564450350403 +515000 ekin = 15.2424792420144 | erot = 28.1464443105655 | epot = -76.9533739021307 | etot = -33.5644503495508 +516000 ekin = 14.9188926056263 | erot = 28.102754035252 | epot = -76.5860969902898 | etot = -33.5644503494115 +517000 ekin = 14.6543809151572 | erot = 28.0678237290645 | epot = -76.286654994032 | etot = -33.5644503498102 +518000 ekin = 14.4476572455448 | erot = 28.0395642675265 | epot = -76.0516718635495 | etot = -33.5644503504781 +519000 ekin = 14.2950490439313 | erot = 28.0138489409074 | epot = -75.8733483359815 | etot = -33.5644503511427 +520000 ekin = 14.1917488336712 | erot = 27.9870813583917 | epot = -75.7432805436438 | etot = -33.564450351581 +521000 ekin = 14.1329830510129 | erot = 27.9581295478616 | epot = -75.6555629505529 | etot = -33.5644503516784 +522000 ekin = 14.1002586402904 | erot = 27.7732671764717 | epot = -75.4379761963452 | etot = -33.5644503795831 +523000 ekin = 14.1969588160089 | erot = 27.1027118580652 | epot = -74.8641209749246 | etot = -33.5644503008506 +524000 ekin = 14.7378402614501 | erot = 26.616408914504 | epot = -74.9186994724366 | etot = -33.5644502964825 +525000 ekin = 15.506867285083 | erot = 26.5883544533635 | epot = -75.6596721107952 | etot = -33.5644503723486 +526000 ekin = 15.8574449977295 | erot = 26.6724957238465 | epot = -76.0943910941999 | etot = -33.5644503726239 +527000 ekin = 16.0112069682755 | erot = 26.735509894999 | epot = -76.3111672365705 | etot = -33.5644503732961 +528000 ekin = 16.1641744091399 | erot = 26.794797881151 | epot = -76.5234226642097 | etot = -33.5644503739187 +529000 ekin = 16.3159009762014 | erot = 26.8380825380496 | epot = -76.7184338885631 | etot = -33.564450374312 +530000 ekin = 16.4667477211871 | erot = 26.8553312025443 | epot = -76.8865292981414 | etot = -33.5644503744099 +531000 ekin = 16.6177352356877 | erot = 26.8400251085783 | epot = -77.0222107185202 | etot = -33.5644503742542 +532000 ekin = 16.770215067808 | erot = 26.7891084873303 | epot = -77.1237739290464 | etot = -33.5644503739081 +533000 ekin = 16.9253640369286 | erot = 26.7024973873184 | epot = -77.1923117977069 | etot = -33.5644503734599 +534000 ekin = 17.083644786901 | erot = 26.5822176528864 | epot = -77.2303128128235 | etot = -33.5644503730361 +535000 ekin = 17.2444487917795 | erot = 26.4310079588738 | epot = -77.2399071233944 | etot = -33.5644503727411 +536000 ekin = 17.4060591056372 | erot = 26.2510049056998 | epot = -77.2215143839431 | etot = -33.5644503726061 +537000 ekin = 17.565899198427 | erot = 26.0431264908893 | epot = -77.1734760618753 | etot = -33.5644503725589 +538000 ekin = 17.7209415439151 | erot = 25.807444121848 | epot = -77.0928360383798 | etot = -33.5644503726168 +539000 ekin = 17.8681497081321 | erot = 25.5433035299374 | epot = -76.9759036107203 | etot = -33.5644503726507 +540000 ekin = 18.0048631565718 | erot = 25.2502517038857 | epot = -76.8195652330541 | etot = -33.5644503725966 +541000 ekin = 18.129064827171 | erot = 24.9288645877469 | epot = -76.6223797873357 | etot = -33.5644503724178 +542000 ekin = 18.2395164939016 | erot = 24.5811691615965 | epot = -76.3851360275838 | etot = -33.5644503720856 +543000 ekin = 18.3357700080052 | erot = 24.210846834268 | epot = -76.1110672139389 | etot = -33.5644503716657 +544000 ekin = 18.4180615073977 | erot = 23.8229131244208 | epot = -75.8054250029922 | etot = -33.5644503711738 +545000 ekin = 18.48709013 | erot = 23.4236993423704 | epot = -75.475239842524 | etot = -33.5644503701536 +546000 ekin = 18.5436104708162 | erot = 23.023272620427 | epot = -75.1313334610026 | etot = -33.5644503697594 +547000 ekin = 18.5881260728255 | erot = 22.6282216102247 | epot = -74.780798052539 | etot = -33.5644503694888 +548000 ekin = 18.6206521539779 | erot = 22.2431161969749 | epot = -74.4282187199115 | etot = -33.5644503689587 +549000 ekin = 18.6395328552822 | erot = 21.8731131587291 | epot = -74.0770963833356 | etot = -33.5644503693243 +550000 ekin = 18.6420012526372 | erot = 21.5194517195331 | epot = -73.7259033420982 | etot = -33.5644503699279 +551000 ekin = 18.6249210292856 | erot = 21.1784779028361 | epot = -73.3678493028498 | etot = -33.5644503707282 +552000 ekin = 18.5841928768992 | erot = 20.8452278495212 | epot = -72.9938710980166 | etot = -33.5644503715962 +553000 ekin = 18.515212705724 | erot = 20.5148731368217 | epot = -72.5945362148738 | etot = -33.5644503723281 +554000 ekin = 18.4136816909966 | erot = 20.1848933331084 | epot = -72.1630253967881 | etot = -33.5644503726831 +555000 ekin = 18.2766906401233 | erot = 19.857476932628 | epot = -71.6986179451961 | etot = -33.5644503724447 +556000 ekin = 18.1040115049041 | erot = 19.5406874735951 | epot = -71.20914935019 | etot = -33.5644503716908 +557000 ekin = 17.8992309647499 | erot = 19.2497226287959 | epot = -70.7134039634794 | etot = -33.5644503699335 +558000 ekin = 17.6705778374572 | erot = 19.0080857253366 | epot = -70.2431139302706 | etot = -33.5644503674768 +559000 ekin = 17.4315653927809 | erot = 18.8444628123191 | epot = -69.8404785695829 | etot = -33.5644503644829 +560000 ekin = 17.2006230348878 | erot = 18.7901643782654 | epot = -69.5552377744807 | etot = -33.5644503613275 +561000 ekin = 16.9995569160732 | erot = 18.8749610237664 | epot = -69.438968298262 | etot = -33.5644503584223 +562000 ekin = 16.8505251060201 | erot = 19.1232120100743 | epot = -69.538187472407 | etot = -33.5644503563126 +563000 ekin = 16.7718160200182 | erot = 19.5498137335684 | epot = -69.8860801091477 | etot = -33.5644503555612 +564000 ekin = 16.7730284254869 | erot = 20.1561760612857 | epot = -70.4936548437135 | etot = -33.564450356941 +565000 ekin = 16.8503463818591 | erot = 20.9261148982968 | epot = -71.3409116403028 | etot = -33.5644503601468 +566000 ekin = 16.9881817954648 | erot = 21.8252877510101 | epot = -72.3779199117371 | etot = -33.5644503652621 +567000 ekin = 17.1597730194767 | erot = 22.8021750341433 | epot = -73.5263984254872 | etot = -33.5644503718672 +568000 ekin = 17.3309908966704 | erot = 23.7909429898642 | epot = -74.6863842658269 | etot = -33.5644503792923 +569000 ekin = 17.4658946017947 | erot = 24.7167318453097 | epot = -75.7470768337898 | etot = -33.5644503866854 +570000 ekin = 17.5327796656957 | erot = 25.5030724456584 | epot = -76.6003025044407 | etot = -33.5644503930867 +571000 ekin = 17.5098280200956 | erot = 26.0808668137263 | epot = -77.1551452313793 | etot = -33.5644503975575 +572000 ekin = 17.3896134298641 | erot = 26.3976580231972 | epot = -77.3517218524132 | etot = -33.5644503993519 +573000 ekin = 17.1817696520727 | erot = 26.4252545062395 | epot = -77.1714745564325 | etot = -33.5644503981203 +574000 ekin = 16.9132012155478 | erot = 26.1636856780794 | epot = -76.6413372876784 | etot = -33.5644503940512 +575000 ekin = 16.6253831480204 | erot = 25.6401831359933 | epot = -75.8300166719201 | etot = -33.5644503879064 +576000 ekin = 16.380585448721 | erot = 24.9437607561783 | epot = -74.8887965737009 | etot = -33.5644503688016 +577000 ekin = 16.2309295888517 | erot = 24.1552332190076 | epot = -73.9506131738505 | etot = -33.5644503659912 +578000 ekin = 16.2003426792014 | erot = 23.2996785341935 | epot = -73.0644715774378 | etot = -33.5644503640429 +579000 ekin = 16.2983938260692 | erot = 22.403268564264 | epot = -72.2661127535552 | etot = -33.564450363222 +580000 ekin = 16.5164282817949 | erot = 21.4889399504527 | epot = -71.5698185979652 | etot = -33.5644503657176 +581000 ekin = 16.8294131729517 | erot = 20.5770732253488 | epot = -70.9709367638666 | etot = -33.5644503655661 +582000 ekin = 17.2014342865815 | erot = 19.7085617423075 | epot = -70.4744463947337 | etot = -33.5644503658447 +583000 ekin = 17.5894541379175 | erot = 18.9251667746001 | epot = -70.0790712786264 | etot = -33.5644503661089 +584000 ekin = 17.9521233670864 | erot = 18.2657373645481 | epot = -69.7823110977226 | etot = -33.5644503660881 +585000 ekin = 18.2577014583726 | erot = 17.7627566558239 | epot = -69.5849084798981 | etot = -33.5644503657016 +586000 ekin = 18.4890373219802 | erot = 17.4391816025382 | epot = -69.4926692894764 | etot = -33.564450364958 +587000 ekin = 18.6451700996557 | erot = 17.3070654479175 | epot = -69.5166859114532 | etot = -33.56445036388 +588000 ekin = 18.7400423388426 | erot = 17.3682960794591 | epot = -69.6727887808625 | etot = -33.5644503625608 +589000 ekin = 18.7988289995881 | erot = 17.6163757903826 | epot = -69.9796551512482 | etot = -33.5644503612775 +590000 ekin = 18.8521852512136 | erot = 18.0377077417099 | epot = -70.4543433534176 | etot = -33.5644503604942 +591000 ekin = 18.9335216734591 | erot = 18.6145318738827 | epot = -71.1125039068147 | etot = -33.5644503594728 +592000 ekin = 19.0736372367424 | erot = 19.3273958987853 | epot = -71.9654834959436 | etot = -33.5644503604159 +593000 ekin = 19.2836835998251 | erot = 20.1464047126482 | epot = -72.9945386752994 | etot = -33.5644503628261 +594000 ekin = 19.5596584182911 | erot = 21.034123237702 | epot = -74.1582320224138 | etot = -33.5644503664207 +595000 ekin = 19.8847224289421 | erot = 21.9477887878841 | epot = -75.3969615874945 | etot = -33.5644503706683 +596000 ekin = 20.2229995980596 | erot = 22.8321032481879 | epot = -76.6195532314308 | etot = -33.5644503851833 +597000 ekin = 20.5134057747578 | erot = 23.6125551263639 | epot = -77.690411290674 | etot = -33.5644503895523 +598000 ekin = 20.7238255187825 | erot = 24.2466753991533 | epot = -78.5349513101318 | etot = -33.564450392196 +599000 ekin = 20.8326105241634 | erot = 24.7094660562249 | epot = -79.1065269733091 | etot = -33.5644503929208 +600000 ekin = 20.8281928837872 | erot = 24.9942677730575 | epot = -79.3869110487785 | etot = -33.5644503919338 +601000 ekin = 20.7081769101586 | erot = 25.1108515584272 | epot = -79.3834788582876 | etot = -33.5644503897018 +602000 ekin = 20.4770754644872 | erot = 25.0812117067637 | epot = -79.1227375580319 | etot = -33.564450386781 +603000 ekin = 20.1436196145649 | erot = 24.9343592774281 | epot = -78.642429275663 | etot = -33.5644503836701 +604000 ekin = 19.718418586643 | erot = 24.7015463496202 | epot = -77.9844153169741 | etot = -33.5644503807109 +605000 ekin = 19.2123955084805 | erot = 24.4128183909086 | epot = -77.1896642774627 | etot = -33.5644503780737 +606000 ekin = 18.6360571568103 | erot = 24.0951290270779 | epot = -76.2956365596783 | etot = -33.5644503757901 +607000 ekin = 17.9994317315232 | erot = 23.7717793966555 | epot = -75.3356615019793 | etot = -33.5644503738006 +608000 ekin = 17.3124228754835 | erot = 23.4627525856982 | epot = -74.3396258331827 | etot = -33.5644503720009 +609000 ekin = 16.5853412867126 | erot = 23.1855122482213 | epot = -73.3353039052169 | etot = -33.5644503702829 +610000 ekin = 15.8294285552829 | erot = 22.9559130662675 | epot = -72.349791990107 | etot = -33.5644503685566 +611000 ekin = 15.0572484570073 | erot = 22.7889597209054 | epot = -71.4106585446845 | etot = -33.5644503667718 +612000 ekin = 14.2829782525896 | erot = 22.6991649599953 | epot = -70.5465935774999 | etot = -33.564450364915 +613000 ekin = 13.5233158608979 | erot = 22.7018063034666 | epot = -69.789572526273 | etot = -33.5644503619085 +614000 ekin = 12.7974443554635 | erot = 22.8128628324568 | epot = -69.1747575482518 | etot = -33.5644503603315 +615000 ekin = 12.1222485230176 | erot = 23.0409824260638 | epot = -68.727681308147 | etot = -33.5644503590656 +616000 ekin = 11.5143476716423 | erot = 23.3894333510186 | epot = -68.468231381177 | etot = -33.5644503585161 +617000 ekin = 10.9895105320919 | erot = 23.8529820645469 | epot = -68.4069429553071 | etot = -33.5644503586684 +618000 ekin = 10.562142737904 | erot = 24.4166592385434 | epot = -68.5432523362142 | etot = -33.5644503597668 +619000 ekin = 10.2447233169864 | erot = 25.053936124725 | epot = -68.8631098035728 | etot = -33.5644503618614 +620000 ekin = 10.0473729684105 | erot = 25.7263958146269 | epot = -69.3382191478437 | etot = -33.5644503648063 +621000 ekin = 9.97770919372447 | erot = 26.386029455057 | epot = -69.9281890170002 | etot = -33.5644503682187 +622000 ekin = 10.0410058298604 | erot = 26.9805251344677 | epot = -70.5859813358563 | etot = -33.5644503715282 +623000 ekin = 10.2405907653606 | erot = 27.4608678076243 | epot = -71.265908947125 | etot = -33.5644503741401 +624000 ekin = 10.5781077618222 | erot = 27.789174960281 | epot = -71.9317330977985 | etot = -33.5644503756953 +625000 ekin = 11.0534790507876 | erot = 27.9443540029372 | epot = -72.5622834297716 | etot = -33.5644503760469 +626000 ekin = 11.665023962676 | erot = 27.9236660630966 | epot = -73.153140401212 | etot = -33.5644503754394 +627000 ekin = 12.4090657095855 | erot = 27.7401487506199 | epot = -73.7136648344174 | etot = -33.564450374212 +628000 ekin = 13.2797303352362 | erot = 27.4180442687031 | epot = -74.2622249766746 | etot = -33.5644503727353 +629000 ekin = 14.2227247828091 | erot = 26.9288523650796 | epot = -74.716027794269 | etot = -33.5644506463803 +630000 ekin = 14.6371369670079 | erot = 25.6849986219067 | epot = -73.8865860644015 | etot = -33.5644504754868 +631000 ekin = 15.1932748253831 | erot = 24.8015291116418 | epot = -73.5592542941192 | etot = -33.5644503570943 +632000 ekin = 16.584223183011 | erot = 25.1927867331162 | epot = -75.341460399694 | etot = -33.5644504835668 +633000 ekin = 18.1129981078216 | erot = 25.8399990857076 | epot = -77.5174478439555 | etot = -33.5644506504263 +634000 ekin = 19.1483265856614 | erot = 25.7387528535892 | epot = -78.4515299890265 | etot = -33.564450549776 +635000 ekin = 20.1638306106813 | erot = 25.6154971447985 | epot = -79.3437783094146 | etot = -33.5644505539348 +636000 ekin = 21.1529452215294 | erot = 25.4927802223992 | epot = -80.2101760029174 | etot = -33.5644505589887 +637000 ekin = 22.076840414127 | erot = 25.3376757551748 | epot = -80.9789667330327 | etot = -33.5644505637309 +638000 ekin = 22.8998086513204 | erot = 25.1175243534268 | epot = -81.5817835716912 | etot = -33.564450566944 +639000 ekin = 23.5958452423371 | erot = 24.810324027069 | epot = -81.970619837404 | etot = -33.5644505679979 +640000 ekin = 24.1448393959509 | erot = 24.4104070773779 | epot = -82.1196970414061 | etot = -33.5644505680774 +641000 ekin = 24.5337741528747 | erot = 23.9290519069577 | epot = -82.0272766245586 | etot = -33.5644505647262 +642000 ekin = 24.7698696452211 | erot = 23.3958020412245 | epot = -81.7301222481214 | etot = -33.5644505616758 +643000 ekin = 24.8669267986387 | erot = 22.8392829406438 | epot = -81.270660298016 | etot = -33.5644505587335 +644000 ekin = 24.8431155056926 | erot = 22.2830723080152 | epot = -80.6906383699449 | etot = -33.5644505562371 +645000 ekin = 24.7193046979039 | erot = 21.7428697624476 | epot = -80.0266250145381 | etot = -33.5644505541866 +646000 ekin = 24.5180931827109 | erot = 21.2270132547761 | epot = -79.3095569899392 | etot = -33.5644505524521 +647000 ekin = 24.2628521130092 | erot = 20.7388201342314 | epot = -78.5661227982078 | etot = -33.5644505509672 +648000 ekin = 23.9761808135735 | erot = 20.2787945271196 | epot = -77.8194258904783 | etot = -33.5644505497851 +649000 ekin = 23.67787365498 | erot = 19.8458221792402 | epot = -77.0881463832164 | etot = -33.5644505489962 +650000 ekin = 23.3831896135476 | erot = 19.4375683304372 | epot = -76.3852084925965 | etot = -33.5644505486117 +651000 ekin = 23.1045251387838 | erot = 19.0455994386645 | epot = -75.714575126721 | etot = -33.5644505492727 +652000 ekin = 22.852554089729 | erot = 18.660058243978 | epot = -75.0770628826327 | etot = -33.5644505489257 +653000 ekin = 22.6343633028422 | erot = 18.2797742486811 | epot = -74.4785880997844 | etot = -33.5644505482611 +654000 ekin = 22.457706160496 | erot = 17.9066943677479 | epot = -73.9288510753647 | etot = -33.5644505471209 +655000 ekin = 22.3323244895908 | erot = 17.5466477598824 | epot = -73.4434227950449 | etot = -33.5644505455717 +656000 ekin = 22.2694639392795 | erot = 17.2090068009683 | epot = -73.0429212841433 | etot = -33.5644505438955 +657000 ekin = 22.2796962944035 | erot = 16.9050137475 | epot = -72.7491605844585 | etot = -33.564450542555 +658000 ekin = 22.3696390695847 | erot = 16.644764495761 | epot = -72.578854107433 | etot = -33.5644505420873 +659000 ekin = 22.538589477759 | erot = 16.4332539543396 | epot = -72.5362939750541 | etot = -33.5644505429556 +660000 ekin = 22.7761662587416 | erot = 16.2664693862647 | epot = -72.6070861903694 | etot = -33.5644505453631 +661000 ekin = 23.06230224551 | erot = 16.1290340508052 | epot = -72.7557868430349 | etot = -33.5644505467196 +662000 ekin = 23.3837240385233 | erot = 15.9907831586697 | epot = -72.9389579078995 | etot = -33.5644507107065 +663000 ekin = 23.0541480011267 | erot = 16.1177804885964 | epot = -72.7363790496029 | etot = -33.5644505598799 +664000 ekin = 22.9781515363897 | erot = 16.5698259347579 | epot = -73.1124281192206 | etot = -33.5644506480731 +665000 ekin = 23.374978691534 | erot = 16.4117827405633 | epot = -73.3512120004714 | etot = -33.5644505683742 +666000 ekin = 23.7239501856893 | erot = 16.0357448198421 | epot = -73.3241455722274 | etot = -33.5644505666959 +667000 ekin = 24.0215049450261 | erot = 15.6311856369932 | epot = -73.2171411449521 | etot = -33.5644505629329 +668000 ekin = 24.2720292277934 | erot = 15.2431977237525 | epot = -73.0796775108255 | etot = -33.5644505592796 +669000 ekin = 24.4823401844299 | erot = 14.9164487057863 | epot = -72.9632394465769 | etot = -33.5644505563607 +670000 ekin = 24.6591929169718 | erot = 14.6865199574777 | epot = -72.9101634287588 | etot = -33.5644505543093 +671000 ekin = 24.7891522546301 | erot = 14.5781166473157 | epot = -72.9317194579636 | etot = -33.5644505560177 +672000 ekin = 24.8512867496603 | erot = 14.6015183439962 | epot = -73.0172556489739 | etot = -33.5644505553173 +673000 ekin = 24.8569569355798 | erot = 14.7562217137542 | epot = -73.1776292039339 | etot = -33.5644505545999 +674000 ekin = 24.8222537580567 | erot = 15.0373554087232 | epot = -73.4240597206098 | etot = -33.5644505538298 +675000 ekin = 24.7663204260849 | erot = 15.437295119434 | epot = -73.7680660987755 | etot = -33.5644505532566 +676000 ekin = 24.707973141147 | erot = 15.9453732713287 | epot = -74.2177969658379 | etot = -33.5644505533623 +677000 ekin = 24.660603838739 | erot = 16.5455776357113 | epot = -74.7706320292609 | etot = -33.5644505548106 +678000 ekin = 24.6267378747401 | erot = 17.2129758015017 | epot = -75.4041642342705 | etot = -33.5644505580287 +679000 ekin = 24.5940505550725 | erot = 17.9117017662871 | epot = -76.07020288433 | etot = -33.5644505629703 +680000 ekin = 24.5356055096688 | erot = 18.5957689108381 | epot = -76.6958249893355 | etot = -33.5644505688286 +681000 ekin = 24.4156570895309 | erot = 19.2149559854727 | epot = -77.1950636491504 | etot = -33.5644505741468 +682000 ekin = 24.1989519849675 | erot = 19.7242966838354 | epot = -77.4876992464688 | etot = -33.564450577666 +683000 ekin = 23.8604728477913 | erot = 20.0938581667108 | epot = -77.5187815925336 | etot = -33.5644505780315 +684000 ekin = 23.3975557786275 | erot = 20.3180971806807 | epot = -77.2801035347717 | etot = -33.5644505754635 +685000 ekin = 22.8290459836148 | erot = 20.4129669387004 | epot = -76.80646349322 | etot = -33.5644505709048 +686000 ekin = 22.1833688822011 | erot = 20.3969948279682 | epot = -76.1448143063362 | etot = -33.5644505961669 +687000 ekin = 21.4529188815913 | erot = 20.156733845752 | epot = -75.1741032924797 | etot = -33.5644505651364 +688000 ekin = 20.8420414151281 | erot = 19.8330340922101 | epot = -74.2395260487824 | etot = -33.5644505414442 +689000 ekin = 20.4850454817099 | erot = 19.6177759053663 | epot = -73.6672719440564 | etot = -33.5644505569803 +690000 ekin = 20.2236705266713 | erot = 19.4736760202794 | epot = -73.2617971242667 | etot = -33.564450577316 +691000 ekin = 19.9277329712649 | erot = 19.3525548964651 | epot = -72.8447384060534 | etot = -33.5644505383235 +692000 ekin = 19.7615779525566 | erot = 19.3271485933787 | epot = -72.6531770837385 | etot = -33.5644505378033 +693000 ekin = 19.7317397129722 | erot = 19.4147876345959 | epot = -72.7109778863946 | etot = -33.5644505388264 +694000 ekin = 19.8186070325243 | erot = 19.6208277624943 | epot = -73.0038853362896 | etot = -33.564450541271 +695000 ekin = 19.9894250231729 | erot = 19.9418771486032 | epot = -73.4957527165321 | etot = -33.564450544756 +696000 ekin = 20.2029739946799 | erot = 20.3669312876596 | epot = -74.1343558309875 | etot = -33.564450548648 +697000 ekin = 20.4154400731731 | erot = 20.8809193025054 | epot = -74.8608099281222 | etot = -33.5644505524438 +698000 ekin = 20.586206730696 | erot = 21.4669039267717 | epot = -75.6175612131891 | etot = -33.5644505557214 +699000 ekin = 20.6825995319384 | erot = 22.1076466775274 | epot = -76.3546967677076 | etot = -33.5644505582417 +700000 ekin = 20.6830084845855 | erot = 22.7863311628684 | epot = -77.0337902073835 | etot = -33.5644505599297 +701000 ekin = 20.5781931485901 | erot = 23.4865818275485 | epot = -77.6292255369506 | etot = -33.564450560812 +702000 ekin = 20.371075430213 | erot = 24.1923776502136 | epot = -78.1279036413659 | etot = -33.5644505609394 +703000 ekin = 20.0753347573217 | erot = 24.8884672573789 | epot = -78.5282525750727 | etot = -33.5644505603721 +704000 ekin = 19.7130379606064 | erot = 25.5614200071491 | epot = -78.8389085269638 | etot = -33.5644505592083 +705000 ekin = 19.3114467594506 | erot = 26.2008176331446 | epot = -79.0767149502457 | etot = -33.5644505576504 +706000 ekin = 18.8991937909467 | erot = 26.7996687741907 | epot = -79.2633131211814 | etot = -33.564450556044 +707000 ekin = 18.5022273003166 | erot = 27.3532672615511 | epot = -79.4199451167072 | etot = -33.5644505548395 +708000 ekin = 18.1401729285463 | erot = 27.8564307011234 | epot = -79.5610541841487 | etot = -33.5644505544791 +709000 ekin = 17.8234464183816 | erot = 28.2999901850205 | epot = -79.6878871586751 | etot = -33.564450555273 +710000 ekin = 17.5523632004475 | erot = 28.6678464680811 | epot = -79.7846602257444 | etot = -33.5644505572158 +711000 ekin = 17.3194109792864 | erot = 28.9359249914519 | epot = -79.8197865307446 | etot = -33.5644505600063 +712000 ekin = 17.111217474036 | erot = 29.0741670969728 | epot = -79.7498351340657 | etot = -33.5644505630569 +713000 ekin = 16.9121266187594 | erot = 29.0513180276171 | epot = -79.5278952119951 | etot = -33.5644505656186 +714000 ekin = 16.7079630651497 | erot = 28.8416092702073 | epot = -79.1140229023543 | etot = -33.5644505669974 +715000 ekin = 16.4890214395501 | erot = 28.4313561614791 | epot = -78.4848281678324 | etot = -33.5644505668032 +716000 ekin = 16.2513970064722 | erot = 27.8230898676209 | epot = -77.6389374391847 | etot = -33.5644505650916 +717000 ekin = 15.9963403713229 | erot = 27.0356716306523 | epot = -76.596462564269 | etot = -33.5644505622939 +718000 ekin = 15.736130323464 | erot = 26.1105494903108 | epot = -75.4111303700896 | etot = -33.5644505563148 +719000 ekin = 15.4991442318496 | erot = 25.1078869419086 | epot = -74.1714817285169 | etot = -33.5644505547587 +720000 ekin = 15.2869109972121 | erot = 24.0511182750597 | epot = -72.9024798253532 | etot = -33.5644505530814 +721000 ekin = 15.0983958358413 | erot = 22.9636187898412 | epot = -71.626465177062 | etot = -33.5644505513795 +722000 ekin = 14.9325120649955 | erot = 21.8688846290998 | epot = -70.3658472463797 | etot = -33.5644505522845 +723000 ekin = 14.7807572554272 | erot = 20.7831774063264 | epot = -69.1283852119052 | etot = -33.5644505501515 +724000 ekin = 14.6422909693862 | erot = 19.7295658945069 | epot = -67.9363074121321 | etot = -33.5644505482389 +725000 ekin = 14.5216204989736 | erot = 18.7315290196227 | epot = -66.8176000651018 | etot = -33.5644505465054 +726000 ekin = 14.4243651447115 | erot = 17.809249661836 | epot = -65.7980653514567 | etot = -33.5644505449092 +727000 ekin = 14.3569475468078 | erot = 16.9804196358499 | epot = -64.9018177260886 | etot = -33.5644505434309 +728000 ekin = 14.2536930560822 | erot = 16.2469828256636 | epot = -64.0651265321117 | etot = -33.5644506503659 +729000 ekin = 13.8457257245456 | erot = 15.9222518563763 | epot = -63.3324280816472 | etot = -33.5644505007253 +730000 ekin = 14.0260810346084 | erot = 15.9641149760264 | epot = -63.5546467080333 | etot = -33.5644506973986 +731000 ekin = 14.2598526192304 | erot = 15.8407237762752 | epot = -63.6650270930514 | etot = -33.5644506975458 +732000 ekin = 14.5606957103586 | erot = 15.8547631013359 | epot = -63.9799095104338 | etot = -33.5644506987393 +733000 ekin = 14.9193813445856 | erot = 16.0002143189837 | epot = -64.4840463647582 | etot = -33.5644507011889 +734000 ekin = 15.3191392245689 | erot = 16.2611439993741 | epot = -65.1447339288827 | etot = -33.5644507049397 +735000 ekin = 15.7356019022088 | erot = 16.6113471095831 | epot = -65.911399721546 | etot = -33.5644507097541 +736000 ekin = 16.1415246409903 | erot = 17.0234641329184 | epot = -66.7294394826049 | etot = -33.5644507086962 +737000 ekin = 16.518605610539 | erot = 17.489586803014 | epot = -67.5726431258992 | etot = -33.5644507123462 +738000 ekin = 16.8458492119022 | erot = 17.9860152352149 | epot = -68.396315162061 | etot = -33.5644507149439 +739000 ekin = 17.110149866212 | erot = 18.4929848438385 | epot = -69.1675854260346 | etot = -33.5644507159841 +740000 ekin = 17.3014321683493 | erot = 18.9830167808933 | epot = -69.8488996814749 | etot = -33.5644507322323 +741000 ekin = 17.3865900134394 | erot = 19.3806296464369 | epot = -70.3316703915551 | etot = -33.5644507316788 +742000 ekin = 17.3696644724057 | erot = 19.6766235522529 | epot = -70.6107387544097 | etot = -33.564450729751 +743000 ekin = 17.2668900438488 | erot = 19.8790967510142 | epot = -70.7104375221209 | etot = -33.564450727258 +744000 ekin = 17.0976280300632 | erot = 20.0010316334553 | epot = -70.6631103882319 | etot = -33.5644507247133 +745000 ekin = 16.8806625311108 | erot = 20.0570550573562 | epot = -70.5021683107691 | etot = -33.5644507223021 +746000 ekin = 16.6327129020178 | erot = 20.0624105084052 | epot = -70.2595741304376 | etot = -33.5644507200146 +747000 ekin = 16.3685004966554 | erot = 20.0330168533934 | epot = -69.9659680678506 | etot = -33.5644507178018 +748000 ekin = 16.1014104014477 | erot = 19.9854814624586 | epot = -69.6513425795718 | etot = -33.5644507156654 +749000 ekin = 15.844098014715 | erot = 19.9365592282997 | epot = -69.3451079566726 | etot = -33.5644507136579 +750000 ekin = 15.6090531926207 | erot = 19.9038963443694 | epot = -69.0774002481408 | etot = -33.5644507111507 +751000 ekin = 15.4083916161874 | erot = 19.9047162304915 | epot = -68.8775585564482 | etot = -33.5644507097693 +752000 ekin = 15.2531866593796 | erot = 19.9485427659139 | epot = -68.7661801340112 | etot = -33.5644507087177 +753000 ekin = 15.1543901567613 | erot = 20.0407526950507 | epot = -68.7595935598495 | etot = -33.5644507080375 +754000 ekin = 15.1228286573332 | erot = 20.1821712297509 | epot = -68.8694505948499 | etot = -33.5644507077658 +755000 ekin = 15.1688994243523 | erot = 20.3687544713836 | epot = -69.1021046037276 | etot = -33.5644507079917 +756000 ekin = 15.301499551776 | erot = 20.5913112854955 | epot = -69.4572615461957 | etot = -33.5644507089241 +757000 ekin = 15.5255754913897 | erot = 20.834949244045 | epot = -69.9249754463701 | etot = -33.5644507109354 +758000 ekin = 15.8381446961138 | erot = 21.0780442684797 | epot = -70.4806396790109 | etot = -33.5644507144174 +759000 ekin = 16.2241238953416 | erot = 21.2913511033439 | epot = -71.0799257180851 | etot = -33.5644507193996 +760000 ekin = 16.6551901645912 | erot = 21.4392176773412 | epot = -71.6588585670209 | etot = -33.5644507250884 +761000 ekin = 17.0950183931786 | erot = 21.4853061088372 | epot = -72.1447752318667 | etot = -33.5644507298509 +762000 ekin = 17.5106763998012 | erot = 21.4029539232004 | epot = -72.4780810549596 | etot = -33.564450731958 +763000 ekin = 17.8846255672732 | erot = 21.1859145459706 | epot = -72.6349908439064 | etot = -33.5644507306625 +764000 ekin = 18.2201199376956 | erot = 20.8529192934954 | epot = -72.6374899578081 | etot = -33.5644507266171 +765000 ekin = 18.5372583937382 | erot = 20.4430950169541 | epot = -72.5448041320924 | etot = -33.5644507214001 +766000 ekin = 18.8630996339146 | erot = 20.0050052439806 | epot = -72.4325555942986 | etot = -33.5644507164034 +767000 ekin = 19.2212066800029 | erot = 19.5864803390503 | epot = -72.3721377317783 | etot = -33.5644507127251 +768000 ekin = 19.624511669093 | erot = 19.2265552411511 | epot = -72.4155176211004 | etot = -33.5644507108563 +769000 ekin = 20.0721792333795 | erot = 18.9509745480761 | epot = -72.5876044923609 | etot = -33.5644507109054 +770000 ekin = 20.5498086023516 | erot = 18.7702787047077 | epot = -72.8845380197874 | etot = -33.5644507127281 +771000 ekin = 21.0321028878714 | erot = 18.6794354396568 | epot = -73.2759890434179 | etot = -33.5644507158897 +772000 ekin = 21.4851799442024 | erot = 18.6615620368978 | epot = -73.7111927013751 | etot = -33.564450720275 +773000 ekin = 21.8752230488093 | erot = 18.6848228554718 | epot = -74.1244966289812 | etot = -33.5644507247 +774000 ekin = 22.1763496480937 | erot = 18.7081814115977 | epot = -74.4489817879453 | etot = -33.5644507282539 +775000 ekin = 22.374571784792 | erot = 18.6931201256992 | epot = -74.6321426404729 | etot = -33.5644507299816 +776000 ekin = 22.4709552283027 | erot = 18.6135457380045 | epot = -74.6489516957821 | etot = -33.564450729475 +777000 ekin = 22.4798367644303 | erot = 18.4639882142466 | epot = -74.5082757050196 | etot = -33.5644507263427 +778000 ekin = 22.4355420397867 | erot = 18.2585534576689 | epot = -74.2585462185365 | etot = -33.5644507210809 +779000 ekin = 22.384352941304 | erot = 18.0309205348412 | epot = -73.9797241910754 | etot = -33.5644507149302 +780000 ekin = 22.3744386500498 | erot = 17.8258066858555 | epot = -73.7646960454756 | etot = -33.5644507095703 +781000 ekin = 22.1317599687537 | erot = 17.6891439264797 | epot = -73.385354726192 | etot = -33.5644508309586 +782000 ekin = 21.1592753698204 | erot = 17.9407979475159 | epot = -72.6645240371034 | etot = -33.5644507197671 +783000 ekin = 20.4598020696467 | erot = 19.0285770890208 | epot = -73.0528298813537 | etot = -33.5644507226862 +784000 ekin = 20.520561149809 | erot = 20.4251817114889 | epot = -74.510193700403 | etot = -33.5644508391051 +785000 ekin = 20.9642653603784 | erot = 20.9633174839005 | epot = -75.4920336718239 | etot = -33.564450827545 +786000 ekin = 21.4400765994876 | erot = 21.0615830961954 | epot = -76.0661105274379 | etot = -33.5644508317549 +787000 ekin = 21.883066887488 | erot = 21.057450682238 | epot = -76.5049684031488 | etot = -33.5644508334227 +788000 ekin = 22.267324375569 | erot = 20.946432607028 | epot = -76.7782078151899 | etot = -33.5644508325928 +789000 ekin = 22.5826671479872 | erot = 20.7432248288687 | epot = -76.8903428068424 | etot = -33.5644508299865 +790000 ekin = 22.8323066878114 | erot = 20.4741989858865 | epot = -76.8709565003754 | etot = -33.5644508266776 +791000 ekin = 23.0272356230926 | erot = 20.1684030022638 | epot = -76.7600894489801 | etot = -33.5644508236236 +792000 ekin = 23.1800436946629 | erot = 19.8507212207542 | epot = -76.5952157367535 | etot = -33.5644508213364 +793000 ekin = 23.300603133177 | erot = 19.5391467370145 | epot = -76.4042006900797 | etot = -33.5644508198882 +794000 ekin = 23.3943971219697 | erot = 19.2453890945191 | epot = -76.2042370356008 | etot = -33.564450819112 +795000 ekin = 23.4629811569471 | erot = 18.9772359529009 | epot = -76.0046679285239 | etot = -33.564450818676 +796000 ekin = 23.5050545268219 | erot = 18.7401074069536 | epot = -75.8096127523991 | etot = -33.5644508186236 +797000 ekin = 23.5179235638906 | erot = 18.5376020867796 | epot = -75.6199764693832 | etot = -33.564450818713 +798000 ekin = 23.499309548325 | erot = 18.3721088685451 | epot = -75.4358692357089 | etot = -33.5644508188388 +799000 ekin = 23.448939556091 | erot = 18.2446734452746 | epot = -75.2580638202457 | etot = -33.5644508188801 +800000 ekin = 23.3700597274441 | erot = 18.1549836136211 | epot = -75.0894941597633 | etot = -33.5644508186981 +801000 ekin = 23.2706429278156 | erot = 18.1018392108953 | epot = -74.9369329568679 | etot = -33.564450818157 +802000 ekin = 23.1638659210079 | erot = 18.0841621459371 | epot = -74.8124788841352 | etot = -33.5644508171902 +803000 ekin = 23.0673439612512 | erot = 18.1021655968283 | epot = -74.7339603739616 | etot = -33.564450815882 +804000 ekin = 23.0007989366371 | erot = 18.1579717461939 | epot = -74.7232214973418 | etot = -33.5644508145108 +805000 ekin = 22.9823371343768 | erot = 18.2549251687085 | epot = -74.8017131166306 | etot = -33.5644508135453 +806000 ekin = 23.0241641600763 | erot = 18.3954330803544 | epot = -74.984048053792 | etot = -33.5644508133613 +807000 ekin = 23.128964625391 | erot = 18.5785443285981 | epot = -75.2719597683222 | etot = -33.5644508143331 +808000 ekin = 23.2881607694889 | erot = 18.7969609338812 | epot = -75.649572519887 | etot = -33.5644508165169 +809000 ekin = 23.4826910129567 | erot = 19.0356597598736 | epot = -76.0828015925039 | etot = -33.5644508196735 +810000 ekin = 23.6859311924953 | erot = 19.2727961953261 | epot = -76.5231782111275 | etot = -33.5644508233061 +811000 ekin = 23.8683330202879 | erot = 19.4824424692605 | epot = -76.915226316337 | etot = -33.5644508267886 +812000 ekin = 24.0021280346815 | erot = 19.6390320774525 | epot = -77.2056109410892 | etot = -33.5644508289552 +813000 ekin = 24.0705831557699 | erot = 19.722021914086 | epot = -77.3570559012067 | etot = -33.5644508313508 +814000 ekin = 24.055601152459 | erot = 19.7197957986886 | epot = -77.3398477832757 | etot = -33.5644508321281 +815000 ekin = 23.9426529226646 | erot = 19.6314238617512 | epot = -77.1385276156708 | etot = -33.564450831255 +816000 ekin = 23.7311336934088 | erot = 19.466072034162 | epot = -76.7616565565296 | etot = -33.5644508289587 +817000 ekin = 23.433668535019 | erot = 19.2405112285024 | epot = -76.2386305891648 | etot = -33.5644508256434 +818000 ekin = 23.0739945644854 | erot = 18.9755381767493 | epot = -75.6139835630208 | etot = -33.5644508217861 +819000 ekin = 22.6837324023522 | erot = 18.6923648013821 | epot = -74.940548021756 | etot = -33.5644508180217 +820000 ekin = 22.2835291274414 | erot = 18.4096381970061 | epot = -74.2576181403381 | etot = -33.5644508158905 +821000 ekin = 21.8822278930458 | erot = 18.1412914989096 | epot = -73.5879702064574 | etot = -33.564450814502 +822000 ekin = 21.4884880522555 | erot = 17.8956786284863 | epot = -72.9486174945866 | etot = -33.5644508138448 +823000 ekin = 21.1064787913954 | erot = 17.6755757489858 | epot = -72.3465053541674 | etot = -33.5644508137862 +824000 ekin = 20.7370980684377 | erot = 17.4789023739902 | epot = -71.7804512565368 | etot = -33.5644508141088 +825000 ekin = 20.3797998907961 | erot = 17.3000855971742 | epot = -71.2443363025092 | etot = -33.5644508145388 +826000 ekin = 20.0346218830748 | erot = 17.1319532561702 | epot = -70.7310259540458 | etot = -33.5644508148008 +827000 ekin = 19.7039740634311 | erot = 16.9679189203112 | epot = -70.2363437984045 | etot = -33.5644508146622 +828000 ekin = 19.3938011067031 | erot = 16.8040573698201 | epot = -69.7623092905205 | etot = -33.5644508139974 +829000 ekin = 19.11384865599 | erot = 16.6405709794189 | epot = -69.3188704482339 | etot = -33.564450812825 +830000 ekin = 18.8769326775077 | erot = 16.4822216024693 | epot = -68.9236050912778 | etot = -33.5644508113007 +831000 ekin = 18.6973117703808 | erot = 16.3375582428127 | epot = -68.5993208228909 | etot = -33.5644508096974 +832000 ekin = 18.5884699003301 | erot = 16.2171194687507 | epot = -68.3700401774137 | etot = -33.564450808333 +833000 ekin = 18.560779595016 | erot = 16.1310793366086 | epot = -68.2563097391195 | etot = -33.5644508074948 +834000 ekin = 18.61956558581 | erot = 16.0869173735029 | epot = -68.2709337666952 | etot = -33.5644508073822 +835000 ekin = 18.7639745649932 | erot = 16.0875916865537 | epot = -68.4160170596156 | etot = -33.5644508080686 +836000 ekin = 18.9868442865092 | erot = 16.1305192433203 | epot = -68.6818143393361 | etot = -33.5644508095065 +837000 ekin = 19.2754657671378 | erot = 16.2074384784975 | epot = -69.0473550571903 | etot = -33.564450811555 +838000 ekin = 19.6129197626542 | erot = 16.305100324473 | epot = -69.4824709011417 | etot = -33.5644508140144 +839000 ekin = 19.9795904905589 | erot = 16.4066730035615 | epot = -69.9507143107794 | etot = -33.564450816659 +840000 ekin = 20.3545159446157 | erot = 16.4936833394318 | epot = -70.4126501033158 | etot = -33.5644508192683 +841000 ekin = 20.7164052638984 | erot = 16.548246931381 | epot = -70.8291030169287 | etot = -33.5644508216493 +842000 ekin = 21.0443277172268 | erot = 16.5552492676569 | epot = -71.1640278085398 | etot = -33.5644508236561 +843000 ekin = 21.3182343499603 | erot = 16.5040987153204 | epot = -71.3867838904675 | etot = -33.5644508251868 +844000 ekin = 21.5195641367703 | erot = 16.3898128596529 | epot = -71.4738278225867 | etot = -33.5644508261635 +845000 ekin = 21.6321888565554 | erot = 16.2134452981662 | epot = -71.410084981231 | etot = -33.5644508265094 +846000 ekin = 21.6437998325842 | erot = 15.9820204390976 | epot = -71.1902710978237 | etot = -33.5644508261419 +847000 ekin = 21.5475782493693 | erot = 15.7081282849394 | epot = -70.8201573593162 | etot = -33.5644508250075 +848000 ekin = 21.3436927775388 | erot = 15.4091281501661 | epot = -70.3172717508461 | etot = -33.5644508231412 +849000 ekin = 21.0400180651421 | erot = 15.1057456316713 | epot = -69.7102145175199 | etot = -33.5644508207064 +850000 ekin = 20.651624144221 | erot = 14.819982121726 | epot = -69.0360570839323 | etot = -33.5644508179853 +851000 ekin = 20.1989966727791 | erot = 14.5725796374539 | epot = -68.3360271255451 | etot = -33.5644508153122 +852000 ekin = 19.705405223643 | erot = 14.3805531626584 | epot = -67.650409199298 | etot = -33.5644508129966 +853000 ekin = 19.1940724610505 | erot = 14.25530818557 | epot = -67.0138314578818 | etot = -33.5644508112614 +854000 ekin = 18.6857524015881 | erot = 14.2015962971835 | epot = -66.4517995089979 | etot = -33.5644508102263 +855000 ekin = 18.1970763744836 | erot = 14.2172634276327 | epot = -65.9787906120352 | etot = -33.5644508099189 +856000 ekin = 17.7397499707612 | erot = 14.2936050918535 | epot = -65.5978058729028 | etot = -33.5644508102882 +857000 ekin = 17.3205057782524 | erot = 14.4162007388387 | epot = -65.3011573283104 | etot = -33.5644508112193 +858000 ekin = 16.9416544278078 | erot = 14.5662556875881 | epot = -65.0723609279221 | etot = -33.5644508125262 +859000 ekin = 16.6020780488435 | erot = 14.7225727576944 | epot = -64.8891016204952 | etot = -33.5644508139574 +860000 ekin = 16.2985125162571 | erot = 14.8641879517113 | epot = -64.7271512831937 | etot = -33.5644508152253 +861000 ekin = 16.0269335765221 | erot = 14.9734306263673 | epot = -64.5648150189461 | etot = -33.5644508160567 +862000 ekin = 15.7838145493149 | erot = 15.0388248736918 | epot = -64.3870902392667 | etot = -33.56445081626 +863000 ekin = 15.5670277401482 | erot = 15.0570872004078 | epot = -64.1885657563379 | etot = -33.5644508157819 +864000 ekin = 15.3762443264478 | erot = 15.033644902431 | epot = -63.9743400435875 | etot = -33.5644508147087 +865000 ekin = 15.2131876544491 | erot = 14.9816007278775 | epot = -63.7592391954458 | etot = -33.5644508131193 +866000 ekin = 15.0809818287742 | erot = 14.9194630000228 | epot = -63.5648956402705 | etot = -33.5644508114735 +867000 ekin = 14.9827726501217 | erot = 14.8683323276467 | epot = -63.4155557876376 | etot = -33.5644508098692 +868000 ekin = 14.92180112433 | erot = 14.8493296988562 | epot = -63.3355816316708 | etot = -33.5644508084847 +869000 ekin = 14.9010185116834 | erot = 14.8813223016375 | epot = -63.3467916207947 | etot = -33.5644508074738 +870000 ekin = 14.9227801761236 | erot = 14.9789108660607 | epot = -63.4661418491954 | etot = -33.5644508070111 +871000 ekin = 14.9884139356745 | erot = 15.1503817842349 | epot = -63.7032465271887 | etot = -33.5644508072793 +872000 ekin = 15.0976914319707 | erot = 15.3955923654522 | epot = -64.0577346058697 | etot = -33.5644508084468 +873000 ekin = 15.2480781387988 | erot = 15.7042636439283 | epot = -64.5167925933356 | etot = -33.5644508106085 +874000 ekin = 15.4340038873847 | erot = 16.0553561021191 | epot = -65.053810803158 | etot = -33.5644508136542 +875000 ekin = 15.6465534573556 | erot = 16.4187317070787 | epot = -65.6297359816455 | etot = -33.5644508172112 +876000 ekin = 15.8739222018982 | erot = 16.7595446909201 | epot = -66.1979177135255 | etot = -33.5644508207072 +877000 ekin = 16.1027155795467 | erot = 17.044494341634 | epot = -66.7116607447368 | etot = -33.5644508235561 +878000 ekin = 16.3197910454644 | erot = 17.2478151625915 | epot = -67.1320570334198 | etot = -33.5644508253639 +879000 ekin = 16.5138521394505 | erot = 17.3548092079704 | epot = -67.4331121735215 | etot = -33.5644508261006 +880000 ekin = 16.6772706623824 | erot = 17.3624918569347 | epot = -67.6042133449038 | etot = -33.5644508255867 +881000 ekin = 16.8080553798836 | erot = 17.278452226898 | epot = -67.6509584308199 | etot = -33.5644508240383 +882000 ekin = 16.9100399112771 | erot = 17.119022231693 | epot = -67.5935129646031 | etot = -33.564450821633 +883000 ekin = 16.9925721974834 | erot = 16.9073416506224 | epot = -67.4643646668128 | etot = -33.564450818707 +884000 ekin = 17.0687034065889 | erot = 16.6704808211346 | epot = -67.3036350435126 | etot = -33.5644508157892 +885000 ekin = 17.1519974191521 | erot = 16.4352378677741 | epot = -67.1516861003877 | etot = -33.5644508134615 +886000 ekin = 17.2529390367253 | erot = 16.2234313385346 | epot = -67.040821187416 | etot = -33.564450812156 +887000 ekin = 17.3762921605589 | erot = 16.0482363267111 | epot = -66.9889792992713 | etot = -33.5644508120014 +888000 ekin = 17.5203620939499 | erot = 15.912713009727 | epot = -66.9975259165121 | etot = -33.5644508128352 +889000 ekin = 17.6781644417429 | erot = 15.8105908033725 | epot = -67.0532060594389 | etot = -33.5644508143236 +890000 ekin = 17.8397117311843 | erot = 15.728545074795 | epot = -67.1327076214795 | etot = -33.5644508155002 +891000 ekin = 17.9946822356163 | erot = 15.6526652128514 | epot = -67.2117982661653 | etot = -33.5644508176976 +892000 ekin = 18.1331274108613 | erot = 15.5631846536331 | epot = -67.2607628839469 | etot = -33.5644508194524 +893000 ekin = 18.2472194923555 | erot = 15.4391901233243 | epot = -67.2508604363308 | etot = -33.5644508206509 +894000 ekin = 18.3321686592099 | erot = 15.2648175287635 | epot = -67.1614370091493 | etot = -33.5644508211759 +895000 ekin = 18.3862908731384 | erot = 15.0310128799806 | epot = -66.9817545740828 | etot = -33.5644508209639 +896000 ekin = 18.4109116125628 | erot = 14.7366844064177 | epot = -66.7120468390301 | etot = -33.5644508200496 +897000 ekin = 18.4100489982307 | erot = 14.38859264232 | epot = -66.3630924591407 | etot = -33.56445081859 +898000 ekin = 18.3898281603967 | erot = 13.9998000546359 | epot = -65.954079031856 | etot = -33.5644508168234 +899000 ekin = 18.3577139224559 | erot = 13.5871378078456 | epot = -65.5093025452924 | etot = -33.5644508149909 +900000 ekin = 18.3217786244971 | erot = 13.1685630401998 | epot = -65.0547924779573 | etot = -33.5644508132604 +901000 ekin = 18.2902589888584 | erot = 12.7612484281998 | epot = -64.6159582287385 | etot = -33.5644508116803 +902000 ekin = 18.2715810670069 | erot = 12.3808553817479 | epot = -64.2168872589334 | etot = -33.5644508101785 +903000 ekin = 18.2748902554657 | erot = 12.0419799131758 | epot = -63.8813209772404 | etot = -33.5644508085989 +904000 ekin = 18.310946079998 | erot = 11.759427353884 | epot = -63.6348242406376 | etot = -33.5644508067556 +905000 ekin = 18.3930925503139 | erot = 11.5498594883528 | epot = -63.5074028431725 | etot = -33.5644508045058 +906000 ekin = 18.5347341843358 | erot = 11.429567327747 | epot = -63.5287523170652 | etot = -33.5644508049824 +907000 ekin = 18.7414362451913 | erot = 11.4045037508022 | epot = -63.7103908004036 | etot = -33.5644508044102 +908000 ekin = 19.0194889718029 | erot = 11.4807236813719 | epot = -64.064663457795 | etot = -33.5644508046201 +909000 ekin = 19.3700614262796 | erot = 11.658960594413 | epot = -64.5934728263738 | etot = -33.5644508056812 +910000 ekin = 19.7882105287017 | erot = 11.9333322709223 | epot = -65.2859936069509 | etot = -33.5644508073268 +911000 ekin = 20.2647618472542 | erot = 12.2921701432016 | epot = -66.1213827995986 | etot = -33.5644508091428 +912000 ekin = 20.7894338989449 | erot = 12.7195983435702 | epot = -67.0734830529977 | etot = -33.5644508104826 +913000 ekin = 21.354185735415 | erot = 13.1939380972622 | epot = -68.1125746463993 | etot = -33.564450813722 +914000 ekin = 21.9410171539269 | erot = 13.6876167580563 | epot = -69.1930847298951 | etot = -33.564450817912 +915000 ekin = 22.5188846328755 | erot = 14.1693256791945 | epot = -70.2526611349299 | etot = -33.5644508228598 +916000 ekin = 23.0495496145354 | erot = 14.6035757237462 | epot = -71.2175761670584 | etot = -33.5644508287768 +917000 ekin = 23.4897289759918 | erot = 14.9539952313724 | epot = -72.008175040674 | etot = -33.5644508333098 +918000 ekin = 23.7939185234148 | erot = 15.197647321232 | epot = -72.5560167286604 | etot = -33.5644508840135 +919000 ekin = 23.6168045074412 | erot = 15.3655091430202 | epot = -72.5467644924926 | etot = -33.5644508420312 +920000 ekin = 23.165531585878 | erot = 15.5814764955082 | epot = -72.311458892293 | etot = -33.5644508109067 +921000 ekin = 22.8561009730671 | erot = 15.8041631721062 | epot = -72.2247150051872 | etot = -33.5644508600138 +922000 ekin = 22.440617199678 | erot = 15.7102388661218 | epot = -71.7153069039719 | etot = -33.5644508381722 +923000 ekin = 21.8145072438246 | erot = 15.4204628466349 | epot = -70.7994209206915 | etot = -33.564450830232 +924000 ekin = 21.089710612231 | erot = 15.1252102241701 | epot = -69.7793716556892 | etot = -33.5644508192881 +925000 ekin = 20.3778961082158 | erot = 14.899059611937 | epot = -68.8414065283879 | etot = -33.5644508082351 +926000 ekin = 19.7497733146689 | erot = 14.7841436062358 | epot = -68.0983677263129 | etot = -33.5644508054082 +927000 ekin = 19.2202389452663 | erot = 14.8057849810623 | epot = -67.590474728778 | etot = -33.5644508024493 +928000 ekin = 18.8098178358059 | erot = 14.9862994051908 | epot = -67.3605680408844 | etot = -33.5644507998878 +929000 ekin = 18.5263530322086 | erot = 15.3189513314309 | epot = -67.4097551810462 | etot = -33.5644508174067 +930000 ekin = 18.303158247999 | erot = 15.7144845731335 | epot = -67.5820936492334 | etot = -33.564450828101 +931000 ekin = 18.0528353467031 | erot = 16.092098150507 | epot = -67.7093843340348 | etot = -33.5644508368247 +932000 ekin = 17.7015072493782 | erot = 16.3874716011874 | epot = -67.6534296917457 | etot = -33.5644508411801 +933000 ekin = 17.2115757804696 | erot = 16.5716045694095 | epot = -67.3476311886972 | etot = -33.5644508388181 +934000 ekin = 16.5514003203334 | erot = 16.6395832223659 | epot = -66.755434444527 | etot = -33.5644509018278 +935000 ekin = 15.4338978862408 | erot = 16.4795973505328 | epot = -65.4779460700676 | etot = -33.564450833294 +936000 ekin = 14.2992444275143 | erot = 16.4524645705128 | epot = -64.3161597798994 | etot = -33.5644507818723 +937000 ekin = 13.59487740504 | erot = 16.8307081996587 | epot = -63.9900364163686 | etot = -33.5644508116699 +938000 ekin = 13.1600926964079 | erot = 17.3617572930203 | epot = -64.0863008623788 | etot = -33.5644508729506 +939000 ekin = 12.6302856058614 | erot = 17.6616475284688 | epot = -63.8563839239186 | etot = -33.5644507895884 +940000 ekin = 12.1844103645063 | erot = 17.9750890236239 | epot = -63.7239501782487 | etot = -33.5644507901185 +941000 ekin = 11.8736812756091 | erot = 18.3544207679051 | epot = -63.7925528359821 | etot = -33.5644507924678 +942000 ekin = 11.6856910076193 | erot = 18.7737996767542 | epot = -64.0239414802086 | etot = -33.5644507958351 +943000 ekin = 11.5993719915505 | erot = 19.1997647093009 | epot = -64.3635875002877 | etot = -33.5644507994363 +944000 ekin = 11.591116393097 | erot = 19.5969000254167 | epot = -64.7524672211801 | etot = -33.5644508026663 +945000 ekin = 11.6394594916683 | erot = 19.9326030632592 | epot = -65.1365133600576 | etot = -33.56445080513 +946000 ekin = 11.7278293647869 | erot = 20.1807231613466 | epot = -65.4730033327469 | etot = -33.5644508066135 +947000 ekin = 11.8456010910349 | erot = 20.3241537585671 | epot = -65.7342056566312 | etot = -33.5644508070293 +948000 ekin = 11.9879925905891 | erot = 20.3564922444528 | epot = -65.9089356414658 | etot = -33.564450806424 +949000 ekin = 12.1551997706618 | erot = 20.2822908926568 | epot = -66.0019414683021 | etot = -33.5644508049834 +950000 ekin = 12.3510408582428 | erot = 20.1156595852263 | epot = -66.0311512464897 | etot = -33.5644508030205 +951000 ekin = 12.5812930342184 | erot = 19.8773156458908 | epot = -66.0230594810216 | etot = -33.5644508009124 +952000 ekin = 12.8471183992429 | erot = 19.5848425527081 | epot = -65.9964117535253 | etot = -33.5644508015743 +953000 ekin = 13.1479143766235 | erot = 19.2558560123375 | epot = -65.9682211888452 | etot = -33.5644507998843 +954000 ekin = 13.4859607016749 | erot = 18.9116613752366 | epot = -65.9620728756609 | etot = -33.5644507987494 +955000 ekin = 13.8607396886139 | erot = 18.5688220608356 | epot = -65.9940125476709 | etot = -33.5644507982214 +956000 ekin = 14.2684790839254 | erot = 18.2386766853017 | epot = -66.0716065674655 | etot = -33.5644507982384 +957000 ekin = 14.7022261502645 | erot = 17.9280211817306 | epot = -66.1946981306621 | etot = -33.5644507986669 +958000 ekin = 15.1523557015762 | erot = 17.6404101744164 | epot = -66.3572166753395 | etot = -33.5644507993469 +959000 ekin = 15.6074014601803 | erot = 17.3776018534993 | epot = -66.5494541137976 | etot = -33.5644508001179 +960000 ekin = 16.0551055261351 | erot = 17.1408213325793 | epot = -66.7603776595324 | etot = -33.5644508008181 +961000 ekin = 16.483819511843 | erot = 16.9315994951715 | epot = -66.9798698083909 | etot = -33.5644508013764 +962000 ekin = 16.8831178337395 | erot = 16.7524507837121 | epot = -67.2000194191554 | etot = -33.5644508017038 +963000 ekin = 17.2446402411808 | erot = 16.6070592916238 | epot = -67.4161503345794 | etot = -33.5644508017749 +964000 ekin = 17.5626944186329 | erot = 16.5001400673231 | epot = -67.6272852875597 | etot = -33.5644508016037 +965000 ekin = 17.8343164080137 | erot = 16.4370960223934 | epot = -67.8358632316613 | etot = -33.5644508012542 +966000 ekin = 18.058881794858 | erot = 16.4234839407457 | epot = -68.0468165364294 | etot = -33.5644508008257 +967000 ekin = 18.2373393553309 | erot = 16.4643418581003 | epot = -68.2661320138667 | etot = -33.5644508004355 +968000 ekin = 18.3712253334182 | erot = 16.5634469055311 | epot = -68.4991230391516 | etot = -33.5644508002023 +969000 ekin = 18.4616731642916 | erot = 16.7225928674224 | epot = -68.748716831933 | etot = -33.564450800219 +970000 ekin = 18.508642391898 | erot = 16.9409874226402 | epot = -69.014080615083 | etot = -33.5644508005448 +971000 ekin = 18.5105217351456 | erot = 17.2148322274807 | epot = -69.2898047638157 | etot = -33.5644508011893 +972000 ekin = 18.4641879057989 | erot = 17.5371342370508 | epot = -69.5657729449732 | etot = -33.5644508021236 +973000 ekin = 18.3654967925945 | erot = 17.8977436591339 | epot = -69.8276912550097 | etot = -33.5644508032813 +974000 ekin = 18.2101154179932 | erot = 18.2835968472234 | epot = -70.0581630697874 | etot = -33.5644508045708 +975000 ekin = 17.9945660115437 | erot = 18.6791515809232 | epot = -70.2381683983514 | etot = -33.5644508058845 +976000 ekin = 17.7173305275788 | erot = 19.0670257035496 | epot = -70.3488070382366 | etot = -33.5644508071083 +977000 ekin = 17.3798453157079 | erot = 19.4288693588492 | epot = -70.3731654826817 | etot = -33.5644508081246 +978000 ekin = 16.9872046651528 | erot = 19.7465105308244 | epot = -70.2981660048043 | etot = -33.5644508088271 +979000 ekin = 16.5484156632796 | erot = 20.0033999568713 | epot = -70.1162664292717 | etot = -33.5644508091207 +980000 ekin = 16.0760394561679 | erot = 20.1863036337654 | epot = -69.8267938958194 | etot = -33.5644508058861 +981000 ekin = 15.5958799206067 | erot = 20.2892058118436 | epot = -69.4495365390975 | etot = -33.5644508066472 +982000 ekin = 15.0884229209118 | erot = 20.3042917721005 | epot = -68.9571655433623 | etot = -33.56445085035 +983000 ekin = 14.6278058930741 | erot = 20.1974254363095 | epot = -68.3896821374305 | etot = -33.5644508080469 +984000 ekin = 14.4857180537849 | erot = 20.0570072753869 | epot = -68.1071761999148 | etot = -33.5644508707431 +985000 ekin = 14.2080884745897 | erot = 19.919276344842 | epot = -67.6918156218487 | etot = -33.564450802417 +986000 ekin = 13.9758844712272 | erot = 19.8429645358536 | epot = -67.3832998071099 | etot = -33.5644508000291 +987000 ekin = 13.8444879396752 | erot = 19.8435554330973 | epot = -67.2524941798934 | etot = -33.5644508071209 +988000 ekin = 13.7899575635179 | erot = 19.8765535654025 | epot = -67.2309619340325 | etot = -33.5644508051121 +989000 ekin = 13.7826987510727 | erot = 19.9896359806756 | epot = -67.3367855381806 | etot = -33.5644508064323 +990000 ekin = 13.8064597723693 | erot = 20.1866383120656 | epot = -67.5575488929868 | etot = -33.5644508085519 +991000 ekin = 13.844476200064 | erot = 20.4553568023019 | epot = -67.8642838132361 | etot = -33.5644508108702 +992000 ekin = 13.8831356334462 | erot = 20.7777558499506 | epot = -68.2253422960729 | etot = -33.5644508126761 +993000 ekin = 13.9170731635836 | erot = 21.135407615501 | epot = -68.6169315925055 | etot = -33.564450813421 +994000 ekin = 13.9526839660428 | erot = 21.5142214171928 | epot = -69.0313561961371 | etot = -33.5644508129016 +995000 ekin = 14.0087176813023 | erot = 21.9069609070435 | epot = -69.480129399738 | etot = -33.5644508113922 +996000 ekin = 14.1134296875285 | erot = 22.3130050689718 | epot = -69.9908855656615 | etot = -33.5644508091613 +997000 ekin = 14.3000196822843 | erot = 22.7364207784144 | epot = -70.6008912675636 | etot = -33.5644508068649 +998000 ekin = 14.6010980656079 | erot = 23.1830420844189 | epot = -71.3485909550456 | etot = -33.5644508050188 +999000 ekin = 15.0427312776222 | erot = 23.657392608768 | epot = -72.2645746968681 | etot = -33.5644508104779 +1000000 ekin = 15.613660129969 | erot = 24.1382006023969 | epot = -73.3163115458147 | etot = -33.5644508134487 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160068 39304000 +Loop time of 17.9925 on 1 procs for 1000000 steps with 16 atoms + +Performance: 81.922 ns/day, 0.293 hours/ns, 55578.741 timesteps/s, 889.260 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.919 | 14.919 | 14.919 | 0.0 | 82.92 +Bond | 0.66748 | 0.66748 | 0.66748 | 0.0 | 3.71 +Neigh | 0.007146 | 0.007146 | 0.007146 | 0.0 | 0.04 +Comm | 0.24907 | 0.24907 | 0.24907 | 0.0 | 1.38 +Output | 0.173 | 0.173 | 0.173 | 0.0 | 0.96 +Modify | 1.6962 | 1.6962 | 1.6962 | 0.0 | 9.43 +Other | | 0.2809 | | | 1.56 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 new file mode 100644 index 0000000000..7f5a424467 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/log.19May24.duplex2.g++.4 @@ -0,0 +1,1121 @@ +LAMMPS (17 Apr 2024) + using 1 OpenMP thread(s) per MPI task +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +Reading data file ... + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + scanning bonds ... + 1 = max bonds/atom + 16 ellipsoids + orthogonal box = (-170 -170 -170) to (170 170 170) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 13 bonds +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds +Setting atom values ... + 16 settings made for mass +16 atoms in group all +Reading oxdna potential (fene) file oxrna2.real with DATE: 2024-04-26 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds +Reading oxdna potential (excv) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (stk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (hbond) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (xstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (coaxstk) file oxrna2.real with DATE: 2024-04-26 +Reading oxdna potential (dh) file oxrna2.real with DATE: 2024-04-26 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 36.640032 + ghost atom cutoff = 36.640032 + binsize = 18.320016, bins = 19 19 19 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 0.01706 +WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 +Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes + Step Temp E_pair E_mol TotEng Press Volume + 0 360.53565 -69.627742 3.2447172 -50.262701 0.034084814 39304000 +1000 ekin = 16.3558183649387 | erot = 16.6323090455317 | epot = -66.5525771041998 | etot = -33.5644496937295 +2000 ekin = 16.6191649168147 | erot = 16.5684372137643 | epot = -66.7520518221219 | etot = -33.5644496915429 +3000 ekin = 16.9230904408654 | erot = 16.5204480451832 | epot = -67.0079881759691 | etot = -33.5644496899204 +4000 ekin = 17.2772162612591 | erot = 16.49867929322 | epot = -67.3403452437715 | etot = -33.5644496892924 +5000 ekin = 17.6866959075726 | erot = 16.5050138456572 | epot = -67.7561594428204 | etot = -33.5644496895906 +6000 ekin = 18.1531343302964 | erot = 16.5325161302815 | epot = -68.2501001506509 | etot = -33.564449690073 +7000 ekin = 18.680653493314 | erot = 16.5738535187235 | epot = -68.8189567014344 | etot = -33.5644496893969 +8000 ekin = 19.2766528199695 | erot = 16.6261515879628 | epot = -69.4672540969553 | etot = -33.564449689023 +9000 ekin = 19.9461490397319 | erot = 16.6908475985738 | epot = -70.201446326231 | etot = -33.5644496879253 +10000 ekin = 20.6973181248474 | erot = 16.7772960438528 | epot = -71.039063854854 | etot = -33.5644496861538 +11000 ekin = 21.539522624792 | erot = 16.9014209971989 | epot = -72.0053933083053 | etot = -33.5644496863144 +12000 ekin = 22.4717498465051 | erot = 17.0791755563662 | epot = -73.1153750880493 | etot = -33.5644496851781 +13000 ekin = 23.493621609947 | erot = 17.3228520870333 | epot = -74.3809233816828 | etot = -33.5644496847026 +14000 ekin = 24.6044210071246 | erot = 17.6425688028838 | epot = -75.8114394947881 | etot = -33.5644496847798 +15000 ekin = 25.7999389267744 | erot = 18.0453525578634 | epot = -77.4097411694886 | etot = -33.5644496848508 +16000 ekin = 27.0739775537123 | erot = 18.5361142332912 | epot = -79.1745414730767 | etot = -33.5644496860731 +17000 ekin = 28.4119581304118 | erot = 19.1137262760959 | epot = -81.0901340949635 | etot = -33.5644496884557 +18000 ekin = 29.7909545183303 | erot = 19.7704759932755 | epot = -83.1258802031785 | etot = -33.5644496915727 +19000 ekin = 31.1831510307732 | erot = 20.4915974540495 | epot = -85.2391981805601 | etot = -33.5644496957374 +20000 ekin = 32.5560965367943 | erot = 21.2528351748734 | epot = -87.3733814125724 | etot = -33.5644497009047 +21000 ekin = 33.868330987566 | erot = 22.0156446407476 | epot = -89.4484253379455 | etot = -33.5644497096318 +22000 ekin = 35.0747510230858 | erot = 22.7306302808711 | epot = -91.3698310187509 | etot = -33.564449714794 +23000 ekin = 36.1427935644227 | erot = 23.3543658008634 | epot = -93.0616090845426 | etot = -33.5644497192564 +24000 ekin = 37.0484240543211 | erot = 23.8536351256838 | epot = -94.4665089004161 | etot = -33.5644497204113 +25000 ekin = 37.7873483857427 | erot = 24.2156130941775 | epot = -95.5674111990494 | etot = -33.5644497191292 +26000 ekin = 38.3695951222899 | erot = 24.4472028227103 | epot = -96.3812476612834 | etot = -33.5644497162832 +27000 ekin = 38.8142451991145 | erot = 24.5696496438673 | epot = -96.9483445558084 | etot = -33.5644497128266 +28000 ekin = 39.1436511594781 | erot = 24.6108705414904 | epot = -97.3189714104584 | etot = -33.5644497094899 +29000 ekin = 39.3799077053091 | erot = 24.5987493007977 | epot = -97.5431067127119 | etot = -33.5644497066052 +30000 ekin = 39.5437187767927 | erot = 24.5572061990977 | epot = -97.6653746802842 | etot = -33.5644497043938 +31000 ekin = 39.6556538792225 | erot = 24.5025482878245 | epot = -97.7226518696582 | etot = -33.5644497026112 +32000 ekin = 39.7376908979144 | erot = 24.4447365565287 | epot = -97.7468771552201 | etot = -33.5644497007771 +33000 ekin = 39.8178410436037 | erot = 24.3917276701332 | epot = -97.7740184125884 | etot = -33.5644496988515 +34000 ekin = 39.927618714488 | erot = 24.3494773308408 | epot = -97.8415457422131 | etot = -33.5644496968843 +35000 ekin = 40.0972017271435 | erot = 24.3220925820223 | epot = -97.9837440042509 | etot = -33.564449695085 +36000 ekin = 40.3554758289768 | erot = 24.3121132861349 | epot = -98.2320388089531 | etot = -33.5644496938414 +37000 ekin = 40.7253172241835 | erot = 24.319453116459 | epot = -98.6092200342501 | etot = -33.5644496936077 +38000 ekin = 41.2184614577313 | erot = 24.3399425110989 | epot = -99.1228536635565 | etot = -33.5644496947263 +39000 ekin = 41.8315835745705 | erot = 24.3642621379391 | epot = -99.7602954097928 | etot = -33.5644496972833 +40000 ekin = 42.5444333388241 | erot = 24.3777906096182 | epot = -100.486673649662 | etot = -33.5644497012195 +41000 ekin = 43.3221534386097 | erot = 24.3619359806971 | epot = -101.248539124814 | etot = -33.5644497055069 +42000 ekin = 44.1232219530953 | erot = 24.2968159626988 | epot = -101.984487625362 | etot = -33.564449709568 +43000 ekin = 44.904300844132 | erot = 24.1647850477408 | epot = -102.633535604778 | etot = -33.5644497129052 +44000 ekin = 45.6258073685734 | erot = 23.9537754776322 | epot = -103.144032561023 | etot = -33.5644497148173 +45000 ekin = 46.2557013508695 | erot = 23.6596129163771 | epot = -103.479763983876 | etot = -33.5644497166297 +46000 ekin = 46.7711396854538 | erot = 23.2746461161496 | epot = -103.610235519163 | etot = -33.5644497175596 +47000 ekin = 47.1576706465393 | erot = 22.7983985986729 | epot = -103.520518961432 | etot = -33.5644497162194 +48000 ekin = 47.4067411848207 | erot = 22.2418927069086 | epot = -103.213083606725 | etot = -33.5644497149953 +49000 ekin = 47.5134307536654 | erot = 21.6212608371917 | epot = -102.69914130377 | etot = -33.564449712913 +50000 ekin = 47.4750496002015 | erot = 20.9637753825402 | epot = -102.0032746914 | etot = -33.5644497086583 +51000 ekin = 47.2893433305643 | erot = 20.3140174296325 | epot = -101.167810469159 | etot = -33.5644497089619 +52000 ekin = 46.9527474071891 | erot = 19.6808685522296 | epot = -100.198065668178 | etot = -33.5644497087591 +53000 ekin = 46.4669221029446 | erot = 19.0628634962124 | epot = -99.0942353064246 | etot = -33.5644497072675 +54000 ekin = 45.8347987943741 | erot = 18.4752794596828 | epot = -97.8745279599047 | etot = -33.5644497058478 +55000 ekin = 45.0590316628642 | erot = 17.9341671577877 | epot = -96.5576485255772 | etot = -33.5644497049254 +56000 ekin = 44.1409291390466 | erot = 17.4520797326575 | epot = -95.1574585762252 | etot = -33.5644497045211 +57000 ekin = 43.0792908324229 | erot = 17.0373342694525 | epot = -93.6810748066133 | etot = -33.5644497047379 +58000 ekin = 41.8704923540616 | erot = 16.6939394056078 | epot = -92.1288814650828 | etot = -33.5644497054134 +59000 ekin = 40.5509408803243 | erot = 16.4316140927963 | epot = -90.5470046657502 | etot = -33.5644496926296 +60000 ekin = 39.1975830612683 | erot = 16.2583411314117 | epot = -89.0203738856281 | etot = -33.564449692948 +61000 ekin = 35.7114984384268 | erot = 15.7928074869535 | epot = -85.0687559055495 | etot = -33.5644499801692 +62000 ekin = 34.7372517506983 | erot = 15.8094409096042 | epot = -84.1111427027985 | etot = -33.564450042496 +63000 ekin = 35.8178089566995 | erot = 16.1653492511937 | epot = -85.5476088513059 | etot = -33.5644506434127 +64000 ekin = 34.8692363703958 | erot = 16.1670101597179 | epot = -84.6006971860838 | etot = -33.5644506559701 +65000 ekin = 33.846449455545 | erot = 16.1402632189654 | epot = -83.5511633293456 | etot = -33.5644506548352 +66000 ekin = 32.7636419796978 | erot = 16.0751240440806 | epot = -82.4032166770508 | etot = -33.5644506532724 +67000 ekin = 31.6420680628897 | erot = 15.970564295673 | epot = -81.1770830093356 | etot = -33.5644506507729 +68000 ekin = 30.5061166759974 | erot = 15.8342590047108 | epot = -79.904826328435 | etot = -33.5644506477268 +69000 ekin = 29.3793899831146 | erot = 15.6784092891742 | epot = -78.6222499180456 | etot = -33.5644506457568 +70000 ekin = 28.2842777970645 | erot = 15.5192251789786 | epot = -77.3679536187083 | etot = -33.5644506426651 +71000 ekin = 27.2428007223146 | erot = 15.3775924468384 | epot = -76.1848438089721 | etot = -33.5644506398192 +72000 ekin = 26.2738583640503 | erot = 15.2738682128135 | epot = -75.1121772142993 | etot = -33.5644506374354 +73000 ekin = 25.3929266243352 | erot = 15.2252389252993 | epot = -74.1826161852624 | etot = -33.5644506356278 +74000 ekin = 24.6118800235924 | erot = 15.2440811522979 | epot = -73.4204118109397 | etot = -33.5644506350493 +75000 ekin = 23.9285421197386 | erot = 15.2937064902862 | epot = -72.7866996078894 | etot = -33.5644509978646 +76000 ekin = 23.6014258497366 | erot = 14.5530249139085 | epot = -71.7189013877723 | etot = -33.5644506241273 +77000 ekin = 24.0021186681998 | erot = 14.6672556253499 | epot = -72.2338249120015 | etot = -33.5644506184517 +78000 ekin = 23.7667117018473 | erot = 14.8821032755388 | epot = -72.2132655967964 | etot = -33.5644506194103 +79000 ekin = 23.6362408803455 | erot = 15.1573231058556 | epot = -72.3580146069965 | etot = -33.5644506207955 +80000 ekin = 23.6008292998183 | erot = 15.4801164769237 | epot = -72.6453963992505 | etot = -33.5644506225085 +81000 ekin = 23.6479278988512 | erot = 15.8366782045229 | epot = -73.0490567276813 | etot = -33.5644506243072 +82000 ekin = 23.763195852744 | erot = 16.2135577483195 | epot = -73.541204227137 | etot = -33.5644506260735 +83000 ekin = 23.93133805131 | erot = 16.5989137528028 | epot = -74.0947024318273 | etot = -33.5644506277145 +84000 ekin = 24.1405337461498 | erot = 16.9832739889214 | epot = -74.6882583637893 | etot = -33.5644506287181 +85000 ekin = 24.3851366362468 | erot = 17.3594190811792 | epot = -75.3090063475356 | etot = -33.5644506301095 +86000 ekin = 24.6499622429188 | erot = 17.7229731863038 | epot = -75.937386060464 | etot = -33.5644506312414 +87000 ekin = 24.9195866966175 | erot = 18.0734917202536 | epot = -76.5575290489239 | etot = -33.5644506320529 +88000 ekin = 25.1793742014134 | erot = 18.4146339772087 | epot = -77.1584588111687 | etot = -33.5644506325466 +89000 ekin = 25.4156568494637 | erot = 18.753968669385 | epot = -77.7340761514942 | etot = -33.5644506326455 +90000 ekin = 25.6096840035671 | erot = 19.1040901404621 | epot = -78.2782247770918 | etot = -33.5644506330626 +91000 ekin = 25.7348417969792 | erot = 19.4865010462193 | epot = -78.7857934757851 | etot = -33.5644506325866 +92000 ekin = 25.7824117490222 | erot = 19.9168308436387 | epot = -79.2636932257648 | etot = -33.5644506331039 +93000 ekin = 25.7436484203088 | erot = 20.4015276208854 | epot = -79.7096266744372 | etot = -33.564450633243 +94000 ekin = 25.6107487399104 | erot = 20.949881961115 | epot = -80.1250813341981 | etot = -33.5644506331727 +95000 ekin = 25.3788454256131 | erot = 21.5718811146881 | epot = -80.5151771730697 | etot = -33.5644506327685 +96000 ekin = 25.0476635684687 | erot = 22.2778886106639 | epot = -80.8900028110571 | etot = -33.5644506319245 +97000 ekin = 24.6228037012584 | erot = 23.0785820232847 | epot = -81.2658363557742 | etot = -33.564450631231 +98000 ekin = 24.1163650303316 | erot = 23.980262455687 | epot = -81.6610781157268 | etot = -33.5644506297082 +99000 ekin = 23.5467601995482 | erot = 24.9897227937605 | epot = -82.1009336213136 | etot = -33.5644506280048 +100000 ekin = 22.9377076830221 | erot = 26.112544428779 | epot = -82.6147027382293 | etot = -33.5644506264282 +101000 ekin = 22.3162402354096 | erot = 27.3495277986626 | epot = -83.2302186594371 | etot = -33.5644506253649 +102000 ekin = 21.7099673799529 | erot = 28.6941289887159 | epot = -83.9685469938564 | etot = -33.5644506251876 +103000 ekin = 21.1440927333112 | erot = 30.1304131051784 | epot = -84.8389564645821 | etot = -33.5644506260925 +104000 ekin = 20.639036073264 | erot = 31.6318076720505 | epot = -85.8352943737208 | etot = -33.5644506284063 +105000 ekin = 20.2097356177992 | erot = 33.155951127779 | epot = -86.9301373769384 | etot = -33.5644506313601 +106000 ekin = 19.8659962936204 | erot = 34.6591523175009 | epot = -88.0895992441982 | etot = -33.5644506330769 +107000 ekin = 19.6196926152642 | erot = 36.1003389899193 | epot = -89.2844822415487 | etot = -33.5644506363652 +108000 ekin = 19.4737764770437 | erot = 37.4404659122968 | epot = -90.4786930287769 | etot = -33.5644506394364 +109000 ekin = 19.4257211237998 | erot = 38.6395727467532 | epot = -91.6297445157463 | etot = -33.5644506451932 +110000 ekin = 19.4643317381198 | erot = 39.6495422786743 | epot = -92.6783246653681 | etot = -33.564450648574 +111000 ekin = 19.5812097010477 | erot = 40.4340503208624 | epot = -93.5797106732505 | etot = -33.5644506513404 +112000 ekin = 19.7688752467926 | erot = 40.9641614007962 | epot = -94.297487301236 | etot = -33.5644506536472 +113000 ekin = 20.0199352606443 | erot = 41.2235617686336 | epot = -94.8079476827577 | etot = -33.5644506534798 +114000 ekin = 20.3316783135453 | erot = 41.2208106095024 | epot = -95.1169395739077 | etot = -33.56445065086 +115000 ekin = 20.7092934859803 | erot = 40.9902193450322 | epot = -95.2639634785888 | etot = -33.5644506475763 +116000 ekin = 21.1584070130043 | erot = 40.5711692188877 | epot = -95.2940268780899 | etot = -33.5644506461979 +117000 ekin = 21.6717401642267 | erot = 40.0068194492192 | epot = -95.2430102574592 | etot = -33.5644506440133 +118000 ekin = 22.2304498749665 | erot = 39.3449170916981 | epot = -95.1398176087205 | etot = -33.5644506420559 +119000 ekin = 22.8040322747498 | erot = 38.6279078104772 | epot = -94.9963907285437 | etot = -33.5644506433167 +120000 ekin = 23.3636455910773 | erot = 37.8733163419346 | epot = -94.8014125775743 | etot = -33.5644506445623 +121000 ekin = 23.8883342479557 | erot = 37.0853024873734 | epot = -94.5380873807793 | etot = -33.5644506454502 +122000 ekin = 24.3628295450724 | erot = 36.2617521254169 | epot = -94.1890323184744 | etot = -33.5644506479851 +123000 ekin = 24.7728939422973 | erot = 35.3896441641822 | epot = -93.7269887541634 | etot = -33.564450647684 +124000 ekin = 25.1206142173503 | erot = 34.4655545655721 | epot = -93.1506194284831 | etot = -33.5644506455608 +125000 ekin = 25.4216604350096 | erot = 33.503516320942 | epot = -92.4896273979272 | etot = -33.5644506419756 +126000 ekin = 25.6927735129487 | erot = 32.5281184075612 | epot = -91.7853425611144 | etot = -33.5644506406046 +127000 ekin = 25.9460883081157 | erot = 31.5650113724921 | epot = -91.0755503181686 | etot = -33.5644506375608 +128000 ekin = 26.1993872383113 | erot = 30.6366650539312 | epot = -90.4005029275328 | etot = -33.5644506352904 +129000 ekin = 26.4652741312988 | erot = 29.761033950875 | epot = -89.790758715097 | etot = -33.5644506329232 +130000 ekin = 26.7486727551143 | erot = 28.9506137583675 | epot = -89.2637371464425 | etot = -33.5644506329608 +131000 ekin = 27.0469092028967 | erot = 28.2034442942545 | epot = -88.8148041302784 | etot = -33.5644506331273 +132000 ekin = 27.354287486523 | erot = 27.516081388701 | epot = -88.4348195084624 | etot = -33.5644506332384 +133000 ekin = 27.6627378161327 | erot = 26.888810791231 | epot = -88.1159992405597 | etot = -33.564450633196 +134000 ekin = 27.967292318186 | erot = 26.3214524159643 | epot = -87.8531953671446 | etot = -33.5644506329943 +135000 ekin = 28.2641150378973 | erot = 25.8141340320123 | epot = -87.6426997025848 | etot = -33.5644506326751 +136000 ekin = 28.5509978141275 | erot = 25.3673179322137 | epot = -87.4827663786045 | etot = -33.5644506322633 +137000 ekin = 28.8259159092095 | erot = 24.9801644637669 | epot = -87.3705310053013 | etot = -33.5644506323249 +138000 ekin = 29.0842610649225 | erot = 24.6492546073972 | epot = -87.2979663044031 | etot = -33.5644506320834 +139000 ekin = 29.3272222877147 | erot = 24.3700782380114 | epot = -87.2617511574221 | etot = -33.5644506316961 +140000 ekin = 29.5579798491409 | erot = 24.1376580585839 | epot = -87.2600885391577 | etot = -33.5644506314329 +141000 ekin = 29.7799846346147 | erot = 23.946242993064 | epot = -87.2906782589293 | etot = -33.5644506312505 +142000 ekin = 29.9959841884821 | erot = 23.7899704636108 | epot = -87.3504052832972 | etot = -33.5644506312043 +143000 ekin = 30.20703491277 | erot = 23.6632996950733 | epot = -87.4347852391637 | etot = -33.5644506313204 +144000 ekin = 30.411884002902 | erot = 23.5613798569439 | epot = -87.537714491437 | etot = -33.564450631591 +145000 ekin = 30.606845687222 | erot = 23.4803656669174 | epot = -87.6516619861197 | etot = -33.5644506319804 +146000 ekin = 30.786123077816 | erot = 23.4176420010831 | epot = -87.7682157113377 | etot = -33.5644506324387 +147000 ekin = 30.9424364770354 | erot = 23.3719366394343 | epot = -87.878823749381 | etot = -33.5644506329113 +148000 ekin = 31.0677916134895 | erot = 23.343321608025 | epot = -87.9755638548643 | etot = -33.5644506333498 +149000 ekin = 31.1542520331538 | erot = 23.3331254537238 | epot = -88.0518281205882 | etot = -33.5644506337106 +150000 ekin = 31.1946418128191 | erot = 23.3437996409618 | epot = -88.1028920877408 | etot = -33.5644506339599 +151000 ekin = 31.183806383935 | erot = 23.3785936220274 | epot = -88.1268506398047 | etot = -33.5644506338423 +152000 ekin = 31.1202290278342 | erot = 23.4412183836801 | epot = -88.1258980452558 | etot = -33.5644506337415 +153000 ekin = 31.0032553217694 | erot = 23.5372189789098 | epot = -88.1049249338573 | etot = -33.5644506331782 +154000 ekin = 30.8354559406818 | erot = 23.6729952127027 | epot = -88.0729017863056 | etot = -33.5644506329211 +155000 ekin = 30.6186135870613 | erot = 23.8551009557717 | epot = -88.0381651751801 | etot = -33.564450632347 +156000 ekin = 30.3571457582689 | erot = 24.0914721103803 | epot = -88.0130685002393 | etot = -33.5644506315902 +157000 ekin = 30.057410850046 | erot = 24.3907046676107 | epot = -88.012566148493 | etot = -33.5644506308362 +158000 ekin = 29.7256756923437 | erot = 24.762556719639 | epot = -88.0526830421884 | etot = -33.5644506302057 +159000 ekin = 29.3667041508031 | erot = 25.2124449846246 | epot = -88.1435997656418 | etot = -33.5644506302141 +160000 ekin = 28.9829375848383 | erot = 25.7406189361283 | epot = -88.2880071520223 | etot = -33.5644506310558 +161000 ekin = 28.5708031098758 | erot = 26.3449808633592 | epot = -88.4802346049617 | etot = -33.5644506317267 +162000 ekin = 28.1278607476191 | erot = 27.0188065006254 | epot = -88.7111178809976 | etot = -33.564450632753 +163000 ekin = 27.6515523776561 | erot = 27.7508923428494 | epot = -88.9668953542198 | etot = -33.5644506337143 +164000 ekin = 27.1398166575548 | erot = 28.5265897115537 | epot = -89.2308570046245 | etot = -33.564450635516 +165000 ekin = 26.59018012942 | erot = 29.3236809534503 | epot = -89.4783117201368 | etot = -33.5644506372666 +166000 ekin = 26.0027550424038 | erot = 30.1148491025895 | epot = -89.6820547838353 | etot = -33.564450638842 +167000 ekin = 25.3815734826451 | erot = 30.8714146428701 | epot = -89.8174387656406 | etot = -33.5644506401255 +168000 ekin = 24.7338280126237 | erot = 31.5656853660197 | epot = -89.8639640196521 | etot = -33.5644506410087 +169000 ekin = 24.0691061638315 | erot = 32.1733410341242 | epot = -89.8068978394117 | etot = -33.564450641456 +170000 ekin = 23.3986380903856 | erot = 32.6761770397929 | epot = -89.6392657713649 | etot = -33.5644506411864 +171000 ekin = 22.7350947047576 | erot = 33.0649339609238 | epot = -89.3644793058787 | etot = -33.5644506401972 +172000 ekin = 22.0927595064345 | erot = 33.3397459263048 | epot = -88.9969560711814 | etot = -33.5644506384421 +173000 ekin = 21.4881436133131 | erot = 33.5098602953131 | epot = -88.5624545444177 | etot = -33.5644506357915 +174000 ekin = 20.9424106184029 | erot = 33.5950638981387 | epot = -88.1019251458152 | etot = -33.5644506292736 +175000 ekin = 20.4887725385188 | erot = 33.6332952588445 | epot = -87.6865184248663 | etot = -33.5644506275031 +176000 ekin = 20.1459992745576 | erot = 33.6413286939825 | epot = -87.351778594707 | etot = -33.564450626167 +177000 ekin = 19.9273952403355 | erot = 33.6264319072463 | epot = -87.1182777732003 | etot = -33.5644506256185 +178000 ekin = 19.8405268115202 | erot = 33.5862782738567 | epot = -86.9912557124967 | etot = -33.5644506271198 +179000 ekin = 19.8828425829329 | erot = 33.5043404166444 | epot = -86.9516336276337 | etot = -33.5644506280564 +180000 ekin = 20.0524881206169 | erot = 33.3671042345424 | epot = -86.9840429849014 | etot = -33.5644506297421 +181000 ekin = 20.3414841297263 | erot = 33.1581782006462 | epot = -87.0641129622371 | etot = -33.5644506318646 +182000 ekin = 20.7352057198159 | erot = 32.8612622822523 | epot = -87.1609186361345 | etot = -33.5644506340663 +183000 ekin = 21.2137106223586 | erot = 32.4647477949406 | epot = -87.2429090531987 | etot = -33.5644506358994 +184000 ekin = 21.7537587720613 | erot = 31.9655803613327 | epot = -87.2837897705835 | etot = -33.5644506371895 +185000 ekin = 22.3286746031838 | erot = 31.3708022039154 | epot = -87.263927444786 | etot = -33.5644506376868 +186000 ekin = 22.9115100132845 | erot = 30.6990331536428 | epot = -87.1749938042474 | etot = -33.5644506373201 +187000 ekin = 23.4775030152572 | erot = 29.9792070479707 | epot = -87.0211606994407 | etot = -33.5644506362127 +188000 ekin = 24.0059463479901 | erot = 29.2469949106332 | epot = -86.8173918933289 | etot = -33.5644506347057 +189000 ekin = 24.4809955944174 | erot = 28.5392131436642 | epot = -86.5846593713795 | etot = -33.5644506332979 +190000 ekin = 24.8911658073071 | erot = 27.8871249849441 | epot = -86.3427414247871 | etot = -33.5644506325359 +191000 ekin = 25.2275609419512 | erot = 27.3101259966536 | epot = -86.1021375715765 | etot = -33.5644506329717 +192000 ekin = 25.4831011426741 | erot = 26.8121375634346 | epot = -85.8596893403555 | etot = -33.5644506342468 +193000 ekin = 25.2930335715097 | erot = 26.641089195829 | epot = -85.4985734034392 | etot = -33.5644506361005 +194000 ekin = 25.0352601614021 | erot = 26.652526548361 | epot = -85.2522373921847 | etot = -33.5644506824216 +195000 ekin = 25.0363508840831 | erot = 26.2378500699574 | epot = -84.838651623646 | etot = -33.5644506696055 +196000 ekin = 24.9648942549683 | erot = 25.7868302418778 | epot = -84.3161751669049 | etot = -33.5644506700588 +197000 ekin = 24.8200850732436 | erot = 25.3002719383815 | epot = -83.684807680627 | etot = -33.5644506690019 +198000 ekin = 24.6172884588533 | erot = 24.7762496503829 | epot = -82.957988775829 | etot = -33.5644506665928 +199000 ekin = 24.3770483830299 | erot = 24.2259949153857 | epot = -82.1674939619529 | etot = -33.5644506635372 +200000 ekin = 24.122436002035 | erot = 23.6691820640912 | epot = -81.3560687261623 | etot = -33.5644506600361 +201000 ekin = 23.8775516468524 | erot = 23.129174398578 | epot = -80.5711767022531 | etot = -33.5644506568227 +202000 ekin = 23.6646103059802 | erot = 22.6276096876317 | epot = -79.856670647895 | etot = -33.5644506542831 +203000 ekin = 23.5017139925634 | erot = 22.1809863327408 | epot = -79.2471509779163 | etot = -33.5644506526121 +204000 ekin = 23.4012931943709 | erot = 21.7992926193403 | epot = -78.7650364652273 | etot = -33.564450651516 +205000 ekin = 23.3698442687857 | erot = 21.4883950765935 | epot = -78.4226899967305 | etot = -33.5644506513513 +206000 ekin = 23.4080277663952 | erot = 21.2503388252223 | epot = -78.222817243383 | etot = -33.5644506517654 +207000 ekin = 23.510672424505 | erot = 21.0828853352514 | epot = -78.1580084122941 | etot = -33.5644506525377 +208000 ekin = 23.668353418069 | erot = 20.9827921925506 | epot = -78.2155962640904 | etot = -33.5644506534708 +209000 ekin = 23.8319531636404 | erot = 20.8686960092894 | epot = -78.2650998050505 | etot = -33.5644506321207 +210000 ekin = 24.1634900876545 | erot = 20.8246815259943 | epot = -78.5526222834943 | etot = -33.5644506698455 +211000 ekin = 24.4545474929207 | erot = 20.8320949387518 | epot = -78.8510930934304 | etot = -33.564450661758 +212000 ekin = 24.7210588847004 | erot = 20.8889178093638 | epot = -79.1744273565512 | etot = -33.564450662487 +213000 ekin = 24.9762555918736 | erot = 20.995657067092 | epot = -79.5363633251364 | etot = -33.5644506661708 +214000 ekin = 25.2054830046564 | erot = 21.1345527593257 | epot = -79.904486431005 | etot = -33.5644506670229 +215000 ekin = 25.4055444850595 | erot = 21.2948000239986 | epot = -80.2647951766001 | etot = -33.564450667542 +216000 ekin = 25.5773395550173 | erot = 21.4659469017842 | epot = -80.6077371248694 | etot = -33.5644506680679 +217000 ekin = 25.7224226234168 | erot = 21.6383314527717 | epot = -80.9252047446809 | etot = -33.5644506684925 +218000 ekin = 25.8456307141236 | erot = 21.7996006617657 | epot = -81.2096820449196 | etot = -33.5644506690303 +219000 ekin = 25.9524523541736 | erot = 21.9358336225136 | epot = -81.4527366463228 | etot = -33.5644506696356 +220000 ekin = 26.0480501371294 | erot = 22.0331400323276 | epot = -81.6456408394172 | etot = -33.5644506699602 +221000 ekin = 26.1377559921142 | erot = 22.0801399062462 | epot = -81.7823465685532 | etot = -33.5644506701928 +222000 ekin = 26.2262421157048 | erot = 22.0692633440543 | epot = -81.859956129764 | etot = -33.564450670005 +223000 ekin = 26.3184403630266 | erot = 21.9982474658049 | epot = -81.8811384982253 | etot = -33.5644506693938 +224000 ekin = 26.4171271373519 | erot = 21.8710288815675 | epot = -81.8526066880913 | etot = -33.5644506691719 +225000 ekin = 26.5225389104719 | erot = 21.6965423523057 | epot = -81.7835319309085 | etot = -33.5644506681309 +226000 ekin = 26.7157923548783 | erot = 21.3119214437842 | epot = -81.5921644821736 | etot = -33.5644506835112 +227000 ekin = 27.2484396437764 | erot = 20.6374955149859 | epot = -81.4503858460509 | etot = -33.5644506872886 +228000 ekin = 27.5078528971482 | erot = 20.2748179574152 | epot = -81.3471215226765 | etot = -33.564450668113 +229000 ekin = 27.6312830550944 | erot = 19.9858964954709 | epot = -81.1816302175473 | etot = -33.564450666982 +230000 ekin = 27.7676058404246 | erot = 19.7189438600613 | epot = -81.0510003675302 | etot = -33.5644506670444 +231000 ekin = 27.9171898995783 | erot = 19.4851196432287 | epot = -80.9667602108582 | etot = -33.5644506680513 +232000 ekin = 28.075807909498 | erot = 19.2892055600519 | epot = -80.9294641380373 | etot = -33.5644506684874 +233000 ekin = 28.2354888581722 | erot = 19.1284398309988 | epot = -80.9283793559407 | etot = -33.5644506667697 +234000 ekin = 28.3953039485459 | erot = 19.0132859353609 | epot = -80.9730405513788 | etot = -33.564450667472 +235000 ekin = 28.5569493494506 | erot = 18.9585387746691 | epot = -81.0799387921407 | etot = -33.564450668021 +236000 ekin = 28.7166448189613 | erot = 18.9671002034186 | epot = -81.2481956905202 | etot = -33.5644506681403 +237000 ekin = 28.8725023819759 | erot = 19.0433381874627 | epot = -81.4802912374047 | etot = -33.5644506679661 +238000 ekin = 29.0257746255977 | erot = 19.1916941122354 | epot = -81.781919405367 | etot = -33.5644506675339 +239000 ekin = 29.1795842186893 | erot = 19.4168064167824 | epot = -82.1608413029194 | etot = -33.5644506674477 +240000 ekin = 29.3337146102013 | erot = 19.7090725309664 | epot = -82.6072378098102 | etot = -33.5644506686425 +241000 ekin = 29.4868078967125 | erot = 20.0596352268188 | epot = -83.1108937928375 | etot = -33.5644506693062 +242000 ekin = 29.6351003169461 | erot = 20.4605457842952 | epot = -83.6600967717312 | etot = -33.5644506704898 +243000 ekin = 29.8921802425375 | erot = 20.6958964400281 | epot = -84.1525273495514 | etot = -33.5644506669859 +244000 ekin = 30.2594419587798 | erot = 20.964961730853 | epot = -84.7888543939581 | etot = -33.5644507043253 +245000 ekin = 30.3074620328625 | erot = 21.308999500704 | epot = -85.1809122847658 | etot = -33.5644507511994 +246000 ekin = 30.6998172933751 | erot = 21.0861202554954 | epot = -85.3503880690886 | etot = -33.5644505202181 +247000 ekin = 31.2652124059134 | erot = 21.7433599271938 | epot = -86.5730230770323 | etot = -33.5644507439251 +248000 ekin = 31.2039013197185 | erot = 22.3578318778188 | epot = -87.1261839420136 | etot = -33.5644507444763 +249000 ekin = 31.0628965882796 | erot = 22.9361503364912 | epot = -87.5634976683527 | etot = -33.5644507435818 +250000 ekin = 30.8544219835667 | erot = 23.4738999845995 | epot = -87.8927727106867 | etot = -33.5644507425205 +251000 ekin = 30.5979929542448 | erot = 23.973249537305 | epot = -88.1356932313339 | etot = -33.5644507397841 +252000 ekin = 30.3186084933224 | erot = 24.447023432737 | epot = -88.3300826628831 | etot = -33.5644507368237 +253000 ekin = 30.0416328683412 | erot = 24.9117142614702 | epot = -88.5177978640591 | etot = -33.5644507342476 +254000 ekin = 29.6651322242409 | erot = 25.3352238225117 | epot = -88.5648072260424 | etot = -33.5644511792898 +255000 ekin = 27.9972596304248 | erot = 25.3436445664535 | epot = -86.9053550133662 | etot = -33.5644508164878 +256000 ekin = 27.4480536507435 | erot = 26.2038023388295 | epot = -87.2163067908443 | etot = -33.5644508012713 +257000 ekin = 28.5107044681316 | erot = 27.5793602338718 | epot = -89.6545158781981 | etot = -33.5644511761947 +258000 ekin = 28.9485040029364 | erot = 27.9141399631527 | epot = -90.4270947740165 | etot = -33.5644508079275 +259000 ekin = 29.1923898090981 | erot = 28.2760336628793 | epot = -91.0328742826499 | etot = -33.5644508106724 +260000 ekin = 29.442065950696 | erot = 28.6795119903338 | epot = -91.6860287571124 | etot = -33.5644508160826 +261000 ekin = 29.6845039883694 | erot = 29.1068404637727 | epot = -92.3557952702589 | etot = -33.5644508181168 +262000 ekin = 29.8834680797453 | erot = 29.5461970803508 | epot = -92.9941159814699 | etot = -33.5644508213738 +263000 ekin = 30.0159351907403 | erot = 29.9649097381375 | epot = -93.5452957538687 | etot = -33.5644508249909 +264000 ekin = 30.0524877646951 | erot = 30.3384906869752 | epot = -93.9554292802054 | etot = -33.5644508285351 +265000 ekin = 29.9659450397006 | erot = 30.6431999053458 | epot = -94.1735957767029 | etot = -33.5644508316564 +266000 ekin = 29.7355380957043 | erot = 30.8554934503359 | epot = -94.1554823800756 | etot = -33.5644508340354 +267000 ekin = 29.350217253122 | erot = 30.9531552650632 | epot = -93.8678233536458 | etot = -33.5644508354606 +268000 ekin = 28.8109215599824 | erot = 30.9159121160793 | epot = -93.2912845119104 | etot = -33.5644508358487 +269000 ekin = 28.1312299025676 | erot = 30.72588001067 | epot = -92.4215607498475 | etot = -33.5644508366099 +270000 ekin = 27.3365120330892 | erot = 30.3685462543054 | epot = -91.2695091419232 | etot = -33.5644508545286 +271000 ekin = 26.4621552466015 | erot = 29.8348321072944 | epot = -89.8614382054951 | etot = -33.5644508515991 +272000 ekin = 25.5514537840266 | erot = 29.1238715109503 | epot = -88.2397761424711 | etot = -33.5644508474942 +273000 ekin = 24.6528090192241 | erot = 28.2453291639337 | epot = -86.4625890255924 | etot = -33.5644508424347 +274000 ekin = 23.821234650199 | erot = 27.2200000603148 | epot = -84.6056855414306 | etot = -33.5644508309167 +275000 ekin = 22.972977788893 | erot = 26.0804823635616 | epot = -82.6179111120453 | etot = -33.5644509595907 +276000 ekin = 22.0549791970788 | erot = 24.8883860441621 | epot = -80.507816055329 | etot = -33.564450814088 +277000 ekin = 22.2918454486476 | erot = 23.6844629884912 | epot = -79.5407594438925 | etot = -33.5644510067537 +278000 ekin = 22.2933944834357 | erot = 22.3796695906513 | epot = -78.237514901963 | etot = -33.5644508278759 +279000 ekin = 22.3659748249692 | erot = 21.1183819744112 | epot = -77.0488076286914 | etot = -33.5644508293109 +280000 ekin = 22.5183002078395 | erot = 19.9334324614475 | epot = -76.0161834966364 | etot = -33.5644508273493 +281000 ekin = 22.7529481191282 | erot = 18.8478601493533 | epot = -75.1652590940401 | etot = -33.5644508255585 +282000 ekin = 23.0795879184844 | erot = 17.877696647541 | epot = -74.5217353872615 | etot = -33.5644508212361 +283000 ekin = 23.5210121271395 | erot = 17.0345324476772 | epot = -74.1199953957519 | etot = -33.5644508209352 +284000 ekin = 24.0799247559117 | erot = 16.3233784659049 | epot = -73.9677540517901 | etot = -33.5644508299735 +285000 ekin = 24.7785446246702 | erot = 15.7478244913859 | epot = -74.0908199422723 | etot = -33.5644508262162 +286000 ekin = 25.6368387345602 | erot = 15.3047487828053 | epot = -74.5060383422943 | etot = -33.5644508249288 +287000 ekin = 26.6214548224918 | erot = 14.9922504829504 | epot = -75.1781561309387 | etot = -33.5644508254965 +288000 ekin = 27.7267158888742 | erot = 14.8012865017222 | epot = -76.092453221868 | etot = -33.5644508312716 +289000 ekin = 28.8920167227402 | erot = 14.7169892845884 | epot = -77.1734568439709 | etot = -33.5644508366423 +290000 ekin = 30.0553666648459 | erot = 14.7251675417739 | epot = -78.3449850482838 | etot = -33.5644508416639 +291000 ekin = 31.1595769632409 | erot = 14.8119291202727 | epot = -79.5359569291001 | etot = -33.5644508455866 +292000 ekin = 32.1608216689788 | erot = 14.9640713088948 | epot = -80.6893438261594 | etot = -33.5644508482858 +293000 ekin = 33.0319319380116 | erot = 15.1681739054538 | epot = -81.7645566935981 | etot = -33.5644508501327 +294000 ekin = 33.7599421346893 | erot = 15.408810677985 | epot = -82.7332036642727 | etot = -33.5644508515984 +295000 ekin = 34.3413485939618 | erot = 15.6673943342359 | epot = -83.5731937811138 | etot = -33.5644508529161 +296000 ekin = 34.7782829446679 | erot = 15.9229210434156 | epot = -84.2656548420787 | etot = -33.5644508539951 +297000 ekin = 35.0767101392297 | erot = 16.1546669536392 | epot = -84.7958279474613 | etot = -33.5644508545924 +298000 ekin = 35.2457989813398 | erot = 16.3457320030263 | epot = -85.1559818388994 | etot = -33.5644508545332 +299000 ekin = 35.2970066855107 | erot = 16.4859983979418 | epot = -85.3474559372914 | etot = -33.5644508538389 +300000 ekin = 35.2422237261552 | erot = 16.573594168153 | epot = -85.380268746981 | etot = -33.5644508526728 +301000 ekin = 35.0916597610679 | erot = 16.6147820199689 | epot = -85.2708926322436 | etot = -33.5644508512068 +302000 ekin = 34.8528128910437 | erot = 16.6227287108284 | epot = -85.0399924513857 | etot = -33.5644508495136 +303000 ekin = 34.5312597670471 | erot = 16.6156181966321 | epot = -84.7113288112829 | etot = -33.5644508476037 +304000 ekin = 34.131367434132 | erot = 16.6227567332235 | epot = -84.3185750111405 | etot = -33.5644508437849 +305000 ekin = 33.6571822643369 | erot = 16.6720234605658 | epot = -83.8936565670678 | etot = -33.5644508421651 +306000 ekin = 33.1151986332002 | erot = 16.7769746117295 | epot = -83.4566240858641 | etot = -33.5644508409344 +307000 ekin = 32.5134330702729 | erot = 16.9437629168019 | epot = -83.0216468273944 | etot = -33.5644508403197 +308000 ekin = 31.8601474906691 | erot = 17.1694637372836 | epot = -82.5940620683869 | etot = -33.5644508404342 +309000 ekin = 31.1628016434418 | erot = 17.4420089824945 | epot = -82.1692614669022 | etot = -33.5644508409659 +310000 ekin = 30.4284939703051 | erot = 17.7430091432334 | epot = -81.7359539560319 | etot = -33.5644508424934 +311000 ekin = 29.6636970636957 | erot = 18.0450727085003 | epot = -81.2732206157428 | etot = -33.5644508435468 +312000 ekin = 28.8763119838117 | erot = 18.3211026917138 | epot = -80.7618655199236 | etot = -33.5644508443981 +313000 ekin = 28.0757317031842 | erot = 18.5482322979291 | epot = -80.1884148456634 | etot = -33.5644508445501 +314000 ekin = 27.2754576014843 | erot = 18.7102692133756 | epot = -79.5501776586764 | etot = -33.5644508438165 +315000 ekin = 26.4927512875096 | erot = 18.8002978244007 | epot = -78.8574999542301 | etot = -33.5644508423198 +316000 ekin = 25.747682520664 | erot = 18.8201859999041 | epot = -78.132319360867 | etot = -33.564450840299 +317000 ekin = 25.0614905058277 | erot = 18.7788964667723 | epot = -77.4048378106377 | etot = -33.5644508380377 +318000 ekin = 24.4546904068649 | erot = 18.6903703700934 | epot = -76.7095116127357 | etot = -33.5644508357774 +319000 ekin = 23.9454326766056 | erot = 18.5716676910418 | epot = -76.0815512013104 | etot = -33.564450833663 +320000 ekin = 23.5484361618332 | erot = 18.4417359442004 | epot = -75.5546229377731 | etot = -33.5644508317395 +321000 ekin = 23.2745454666142 | erot = 18.3209670206188 | epot = -75.159963317225 | etot = -33.5644508299921 +322000 ekin = 23.1307065450427 | erot = 18.2311244116958 | epot = -74.9262817851812 | etot = -33.5644508284427 +323000 ekin = 23.1199305195539 | erot = 18.1948729378857 | epot = -74.8792542846864 | etot = -33.5644508272467 +324000 ekin = 23.2402241371604 | erot = 18.2346442880494 | epot = -75.0393192519605 | etot = -33.5644508267507 +325000 ekin = 23.4710021372648 | erot = 18.3668956954565 | epot = -75.4023486640661 | etot = -33.5644508313448 +326000 ekin = 23.7795455090648 | erot = 18.5932769386575 | epot = -75.9372732822622 | etot = -33.5644508345399 +327000 ekin = 24.1343713308685 | erot = 18.9009306659146 | epot = -76.5997528363167 | etot = -33.5644508395337 +328000 ekin = 24.4953646019599 | erot = 19.2611055950044 | epot = -77.3209210428185 | etot = -33.5644508458542 +329000 ekin = 24.8184483226243 | erot = 19.6309716494425 | epot = -78.0138708244921 | etot = -33.5644508524254 +330000 ekin = 25.0648153577033 | erot = 19.9600875039469 | epot = -78.5893537191492 | etot = -33.564450857499 +331000 ekin = 25.2101383722027 | erot = 20.2008919381154 | epot = -78.9754811706424 | etot = -33.5644508603242 +332000 ekin = 25.2457706638964 | erot = 20.3248269291664 | epot = -79.1350484526804 | etot = -33.5644508596175 +333000 ekin = 25.1861890029755 | erot = 20.3296166389972 | epot = -79.080256497531 | etot = -33.5644508555582 +334000 ekin = 25.06621909807 | erot = 20.2399843242203 | epot = -78.8706542714784 | etot = -33.5644508491881 +335000 ekin = 24.9333683336748 | erot = 20.1009816218885 | epot = -78.5988007975495 | etot = -33.5644508419862 +336000 ekin = 24.8381114575746 | erot = 19.9670256544153 | epot = -78.3695879473404 | etot = -33.5644508353505 +337000 ekin = 24.8247545151604 | erot = 19.8908557635149 | epot = -78.2800611094823 | etot = -33.564450830807 +338000 ekin = 24.9246805342402 | erot = 19.9088859975838 | epot = -78.3980173598233 | etot = -33.5644508279992 +339000 ekin = 25.1522743470225 | erot = 20.043365846569 | epot = -78.7600910209592 | etot = -33.5644508273677 +340000 ekin = 25.5040328015065 | erot = 20.3063243572631 | epot = -79.3748079874543 | etot = -33.5644508286847 +341000 ekin = 25.9593882032928 | erot = 20.6972938179576 | epot = -80.2211328527409 | etot = -33.5644508314906 +342000 ekin = 26.4842114255991 | erot = 21.206040618102 | epot = -81.2547028790046 | etot = -33.5644508353035 +343000 ekin = 27.0356929913546 | erot = 21.8153279723555 | epot = -82.4154718032949 | etot = -33.5644508395848 +344000 ekin = 27.567697334587 | erot = 22.5033872894653 | epot = -83.6355354678824 | etot = -33.5644508438302 +345000 ekin = 28.0359749647809 | erot = 23.2463366467822 | epot = -84.846762459203 | etot = -33.5644508476399 +346000 ekin = 28.4026013553742 | erot = 24.0201112992316 | epot = -85.9871635053201 | etot = -33.5644508507143 +347000 ekin = 28.6398915195253 | erot = 24.8020103746405 | epot = -87.0063527468454 | etot = -33.5644508526796 +348000 ekin = 28.7326075378057 | erot = 25.5714490943132 | epot = -87.8685074861033 | etot = -33.5644508539845 +349000 ekin = 28.6752584344467 | erot = 26.310018084166 | epot = -88.54972737313 | etot = -33.5644508545173 +350000 ekin = 28.4730637357388 | erot = 27.0009502159403 | epot = -89.038464806251 | etot = -33.5644508545719 +351000 ekin = 28.139537848467 | erot = 27.6270646737408 | epot = -89.3310533768684 | etot = -33.5644508546605 +352000 ekin = 27.6929580738718 | erot = 28.1676652362932 | epot = -89.4250741654184 | etot = -33.5644508552534 +353000 ekin = 27.1526950366655 | erot = 28.5958100265632 | epot = -89.3129559197891 | etot = -33.5644508565604 +354000 ekin = 26.5365141387242 | erot = 28.8781341172769 | epot = -88.9790991143028 | etot = -33.5644508583017 +355000 ekin = 25.859879983625 | erot = 28.979303109793 | epot = -88.4036339530082 | etot = -33.5644508595902 +356000 ekin = 25.1375717946349 | erot = 28.8722956886234 | epot = -87.5743183425605 | etot = -33.5644508593022 +357000 ekin = 24.3868741548746 | erot = 28.5495289602174 | epot = -86.5008539717697 | etot = -33.5644508566778 +358000 ekin = 23.6300778926847 | erot = 28.0297879777441 | epot = -85.2243167222827 | etot = -33.5644508518539 +359000 ekin = 22.8939201469121 | erot = 27.3556770360709 | epot = -83.8140480289405 | etot = -33.5644508459575 +360000 ekin = 22.2065780073029 | erot = 26.5834479667625 | epot = -82.3544768140978 | etot = -33.5644508400324 +361000 ekin = 21.5986345635183 | erot = 25.7744654427431 | epot = -80.9375508371388 | etot = -33.5644508308774 +362000 ekin = 21.1083260621098 | erot = 24.989507840873 | epot = -79.6622847318363 | etot = -33.5644508288535 +363000 ekin = 20.7375100619861 | erot = 24.2576398933005 | epot = -78.5596007834792 | etot = -33.5644508281925 +364000 ekin = 20.4760033679782 | erot = 23.5946470164008 | epot = -77.6351012127697 | etot = -33.5644508283907 +365000 ekin = 20.3079089893774 | erot = 23.0095138965374 | epot = -76.8818737148743 | etot = -33.5644508289595 +366000 ekin = 20.2147979336069 | erot = 22.5083719357563 | epot = -76.2876206988662 | etot = -33.564450829503 +367000 ekin = 20.1786185360507 | erot = 22.0973297017962 | epot = -75.8403990676676 | etot = -33.5644508298207 +368000 ekin = 20.1837486799377 | erot = 21.783527063494 | epot = -75.5317265732851 | etot = -33.5644508298534 +369000 ekin = 20.2182310118496 | erot = 21.5747388187329 | epot = -75.3574206602588 | etot = -33.5644508296764 +370000 ekin = 20.2742556079346 | erot = 21.4781104693601 | epot = -75.3168169068273 | etot = -33.5644508295326 +371000 ekin = 20.3477066126786 | erot = 21.4982876397919 | epot = -75.4104450816055 | etot = -33.5644508291351 +372000 ekin = 20.4391769085933 | erot = 21.6370751258538 | epot = -75.6407028633516 | etot = -33.5644508289045 +373000 ekin = 20.5523906694389 | erot = 21.8921389377654 | epot = -76.0089804360871 | etot = -33.5644508288828 +374000 ekin = 20.6947607299073 | erot = 22.2561865203728 | epot = -76.5153980789369 | etot = -33.5644508286568 +375000 ekin = 20.8734352290091 | erot = 22.7176361068752 | epot = -77.1555221653772 | etot = -33.5644508294929 +376000 ekin = 21.0894935045173 | erot = 23.2620769849342 | epot = -77.9160213200335 | etot = -33.564450830582 +377000 ekin = 21.3446674637595 | erot = 23.8720082856019 | epot = -78.7811265808815 | etot = -33.5644508315201 +378000 ekin = 21.6424854229658 | erot = 24.5275644041121 | epot = -79.7345006599212 | etot = -33.5644508328433 +379000 ekin = 21.9906215821683 | erot = 25.2058289792437 | epot = -80.7609013956721 | etot = -33.5644508342601 +380000 ekin = 22.3975872845819 | erot = 25.8799316876613 | epot = -81.8419698101057 | etot = -33.5644508378624 +381000 ekin = 22.8474625365151 | erot = 26.5196756830445 | epot = -82.9315890609908 | etot = -33.5644508414312 +382000 ekin = 23.3214968285656 | erot = 27.0935868815677 | epot = -83.9795345554676 | etot = -33.5644508453342 +383000 ekin = 23.798948647365 | erot = 27.5682880228108 | epot = -84.9316875192928 | etot = -33.564450849117 +384000 ekin = 24.2602946691393 | erot = 27.9101784191673 | epot = -85.7349239406047 | etot = -33.5644508522981 +385000 ekin = 24.6909701695335 | erot = 28.0892515731785 | epot = -86.3446725968127 | etot = -33.5644508541008 +386000 ekin = 25.0758089634755 | erot = 28.0812872789521 | epot = -86.7215471013172 | etot = -33.5644508588896 +387000 ekin = 25.3886917944527 | erot = 27.8683599139988 | epot = -86.8215025663126 | etot = -33.5644508578612 +388000 ekin = 25.6321888109058 | erot = 27.4567876604357 | epot = -86.6534273265843 | etot = -33.5644508552428 +389000 ekin = 25.8173007945418 | erot = 26.8690369421787 | epot = -86.2507885888255 | etot = -33.564450852105 +390000 ekin = 25.9562629244047 | erot = 26.1386991558076 | epot = -85.6594129283773 | etot = -33.5644508481649 +391000 ekin = 26.0625510047816 | erot = 25.3050096520618 | epot = -84.9320115013513 | etot = -33.5644508445078 +392000 ekin = 26.1477279258083 | erot = 24.4077754075857 | epot = -84.1199541748157 | etot = -33.5644508414217 +393000 ekin = 26.2207009125763 | erot = 23.4862823970573 | epot = -83.2714341485498 | etot = -33.5644508389163 +394000 ekin = 26.2880235522712 | erot = 22.5776047858261 | epot = -82.4300791761996 | etot = -33.5644508381023 +395000 ekin = 26.3461327830412 | erot = 21.6992206105417 | epot = -81.6098042309749 | etot = -33.5644508373921 +396000 ekin = 26.3925769143341 | erot = 20.8648963380243 | epot = -80.8219240889404 | etot = -33.564450836582 +397000 ekin = 26.4280357588778 | erot = 20.0875980485136 | epot = -80.0800846429448 | etot = -33.5644508355533 +398000 ekin = 26.4568264159667 | erot = 19.3805747697846 | epot = -79.4018520200129 | etot = -33.5644508342616 +399000 ekin = 26.4863910840118 | erot = 18.7576183808216 | epot = -78.8084602983166 | etot = -33.5644508334833 +400000 ekin = 26.5240355653115 | erot = 18.2309165846171 | epot = -78.3194029820772 | etot = -33.5644508321487 +401000 ekin = 26.5785515874174 | erot = 17.8133011773559 | epot = -77.9563035961333 | etot = -33.56445083136 +402000 ekin = 26.655331687452 | erot = 17.5146324371175 | epot = -77.7344149563074 | etot = -33.564450831738 +403000 ekin = 26.750844144417 | erot = 17.3369800815745 | epot = -77.6522750599618 | etot = -33.5644508339703 +404000 ekin = 26.847889984664 | erot = 17.270366441038 | epot = -77.6827072640007 | etot = -33.5644508382987 +405000 ekin = 26.9136481513682 | erot = 17.290640983477 | epot = -77.7687399796861 | etot = -33.5644508448409 +406000 ekin = 26.9026743980023 | erot = 17.3519919762782 | epot = -77.8191172252627 | etot = -33.5644508509822 +407000 ekin = 26.7697793191984 | erot = 17.4151352559464 | epot = -77.7493654298542 | etot = -33.5644508547094 +408000 ekin = 26.4852107131098 | erot = 17.4599310844412 | epot = -77.50959265223 | etot = -33.564450854679 +409000 ekin = 26.0447937746191 | erot = 17.489715636672 | epot = -77.0989602628005 | etot = -33.5644508515094 +410000 ekin = 25.4686689663916 | erot = 17.525308599911 | epot = -76.5584284132955 | etot = -33.564450846993 +411000 ekin = 24.7901856102895 | erot = 17.5925678633025 | epot = -75.9472043165596 | etot = -33.5644508429676 +412000 ekin = 24.0429450721768 | erot = 17.7112262985626 | epot = -75.3186222110808 | etot = -33.5644508403414 +413000 ekin = 23.2530709441322 | erot = 17.8904894599544 | epot = -74.7080112431157 | etot = -33.5644508390292 +414000 ekin = 22.4380957569814 | erot = 18.1309089880911 | epot = -74.1334555836084 | etot = -33.5644508385359 +415000 ekin = 21.6095002972743 | erot = 18.4284521146042 | epot = -73.6024032502431 | etot = -33.5644508383646 +416000 ekin = 20.7759703154786 | erot = 18.7780315272693 | epot = -73.1184526809416 | etot = -33.5644508381937 +417000 ekin = 19.9459219944617 | erot = 19.1754390644637 | epot = -72.6858118967971 | etot = -33.5644508378717 +418000 ekin = 19.1290603144219 | erot = 19.6178812357862 | epot = -72.3113923875522 | etot = -33.5644508373441 +419000 ekin = 18.337241174533 | erot = 20.1037315121921 | epot = -72.005423523335 | etot = -33.5644508366099 +420000 ekin = 17.5848708565925 | erot = 20.6319495843217 | epot = -71.7812712766207 | etot = -33.5644508357065 +421000 ekin = 16.8888669765948 | erot = 21.2012508781818 | epot = -71.654568689525 | etot = -33.5644508347484 +422000 ekin = 16.2680311852926 | erot = 21.8088345392229 | epot = -71.6413165584697 | etot = -33.5644508339541 +423000 ekin = 15.7416423465874 | erot = 22.4484657015901 | epot = -71.754558881829 | etot = -33.5644508336516 +424000 ekin = 15.3271568809885 | erot = 23.1079611163195 | epot = -71.9995688315673 | etot = -33.5644508342592 +425000 ekin = 15.0370245442154 | erot = 23.7664993129421 | epot = -72.3679746933712 | etot = -33.5644508362137 +426000 ekin = 14.8748792452246 | erot = 24.3924933232269 | epot = -72.8318234082835 | etot = -33.564450839832 +427000 ekin = 14.8320398098318 | erot = 24.9432466996428 | epot = -73.3397373544817 | etot = -33.5644508450071 +428000 ekin = 14.8863924965225 | erot = 25.3682827942598 | epot = -73.8191261416323 | etot = -33.56445085085 +429000 ekin = 15.0062259694751 | erot = 25.6182665545283 | epot = -74.1889433796421 | etot = -33.5644508556387 +430000 ekin = 15.1595389321474 | erot = 25.6590201133498 | epot = -74.3830099030104 | etot = -33.5644508575131 +431000 ekin = 15.3249133699162 | erot = 25.4851984009302 | epot = -74.3745626264769 | etot = -33.5644508556305 +432000 ekin = 15.4974987577243 | erot = 25.1253113467255 | epot = -74.1872609552084 | etot = -33.5644508507585 +433000 ekin = 15.6867402477162 | erot = 24.6339851580146 | epot = -73.8851762504474 | etot = -33.5644508447166 +434000 ekin = 15.908478952494 | erot = 24.0759117528824 | epot = -73.5488415446164 | etot = -33.56445083924 +435000 ekin = 16.1769022059532 | erot = 23.5103596607956 | epot = -73.2517127020391 | etot = -33.5644508352903 +436000 ekin = 16.4997173059431 | erot = 22.9822765166324 | epot = -73.0464446556921 | etot = -33.5644508331166 +437000 ekin = 16.8769806268047 | erot = 22.5199344327298 | epot = -72.9613658919567 | etot = -33.5644508324222 +438000 ekin = 17.3021259571554 | erot = 22.1372453983087 | epot = -73.0038221882772 | etot = -33.5644508328131 +439000 ekin = 17.7637229039241 | erot = 21.8373393625943 | epot = -73.1655131004615 | etot = -33.5644508339431 +440000 ekin = 18.2471223979911 | erot = 21.6157595595468 | epot = -73.4273327930896 | etot = -33.5644508355518 +441000 ekin = 18.7357201395364 | erot = 21.4628710845581 | epot = -73.7630420615727 | etot = -33.5644508374783 +442000 ekin = 19.2118878212778 | erot = 21.365451542122 | epot = -74.1417902029878 | etot = -33.564450839588 +443000 ekin = 19.6577318124694 | erot = 21.3079015376941 | epot = -74.530084191929 | etot = -33.5644508417655 +444000 ekin = 20.0558238633166 | erot = 21.2733344148721 | epot = -74.8936091220801 | etot = -33.5644508438914 +445000 ekin = 20.389989391221 | erot = 21.2445884062662 | epot = -75.1990286433164 | etot = -33.5644508458292 +446000 ekin = 20.6461236043855 | erot = 21.2052857367663 | epot = -75.41586018866 | etot = -33.5644508475082 +447000 ekin = 20.8131102287267 | erot = 21.1405154512044 | epot = -75.5180765280277 | etot = -33.5644508480966 +448000 ekin = 20.8836321565114 | erot = 21.0415726580595 | epot = -75.4896556635799 | etot = -33.5644508490089 +449000 ekin = 20.8549766396171 | erot = 20.9006105485411 | epot = -75.3200380376018 | etot = -33.5644508494435 +450000 ekin = 20.7289995988534 | erot = 20.7094982244521 | epot = -75.0029486726748 | etot = -33.5644508493693 +451000 ekin = 20.5121237020311 | erot = 20.4634057687252 | epot = -74.5399803195251 | etot = -33.5644508487688 +452000 ekin = 20.2152499007445 | erot = 20.1611428754572 | epot = -73.9408436238401 | etot = -33.5644508476384 +453000 ekin = 19.8534700764778 | erot = 19.8054562088345 | epot = -73.2233771313103 | etot = -33.564450845998 +454000 ekin = 19.4456214291213 | erot = 19.4031472753593 | epot = -72.4132195483806 | etot = -33.5644508439 +455000 ekin = 19.0137205227782 | erot = 18.964872313207 | epot = -71.5430436774017 | etot = -33.5644508414165 +456000 ekin = 18.5823093299359 | erot = 18.5046119868878 | epot = -70.6513721554908 | etot = -33.5644508386671 +457000 ekin = 18.1775784949196 | erot = 18.0385547552735 | epot = -69.7805840860522 | etot = -33.5644508358591 +458000 ekin = 17.8262193052027 | erot = 17.5834820270569 | epot = -68.9741521652289 | etot = -33.5644508329693 +459000 ekin = 17.5544328314126 | erot = 17.1574115033566 | epot = -68.2762951651265 | etot = -33.5644508303572 +460000 ekin = 17.3857834993165 | erot = 16.7769882364293 | epot = -67.7272225639932 | etot = -33.5644508282474 +461000 ekin = 17.3389537756698 | erot = 16.4559737247112 | epot = -67.3593783272464 | etot = -33.5644508268654 +462000 ekin = 17.4254421541111 | erot = 16.2041333991429 | epot = -67.1940263796471 | etot = -33.5644508263932 +463000 ekin = 17.6475549837678 | erot = 16.0264214062831 | epot = -67.2384272169901 | etot = -33.5644508269392 +464000 ekin = 17.9971528391479 | erot = 15.9226257282762 | epot = -67.4842293959134 | etot = -33.5644508284893 +465000 ekin = 18.4555654855751 | erot = 15.8876205731988 | epot = -67.9076368896734 | etot = -33.5644508308995 +466000 ekin = 18.9948338162462 | erot = 15.9122553307032 | epot = -68.4715399808675 | etot = -33.5644508339181 +467000 ekin = 19.5800987880483 | erot = 15.9847161183743 | epot = -69.1292657436643 | etot = -33.5644508372418 +468000 ekin = 20.1726645576182 | erot = 16.0920334747517 | epot = -69.8291488729546 | etot = -33.5644508405847 +469000 ekin = 20.7331520538985 | erot = 16.2213910259127 | epot = -70.5189939235296 | etot = -33.5644508437184 +470000 ekin = 21.2242791251678 | erot = 16.3610502014337 | epot = -71.1497801730816 | etot = -33.5644508464802 +471000 ekin = 21.6130740294769 | erot = 16.5009517691198 | epot = -71.6784766473461 | etot = -33.5644508487495 +472000 ekin = 21.8725913830144 | erot = 16.6332178545353 | epot = -72.0702600879624 | etot = -33.5644508504127 +473000 ekin = 21.9833185471274 | erot = 16.7527436323183 | epot = -72.3005130308005 | etot = -33.5644508513548 +474000 ekin = 21.9344099205846 | erot = 16.8578720764489 | epot = -72.3567328485068 | etot = -33.5644508514733 +475000 ekin = 21.7247480853885 | erot = 16.9509439425814 | epot = -72.2401428786726 | etot = -33.5644508507026 +476000 ekin = 21.3637036554054 | erot = 17.0384540155504 | epot = -71.9666085200057 | etot = -33.5644508490499 +477000 ekin = 20.8713853162837 | erot = 17.130593864283 | epot = -71.5664300271643 | etot = -33.5644508465976 +478000 ekin = 20.2781056158348 | erot = 17.2401904856494 | epot = -71.082746945061 | etot = -33.5644508435769 +479000 ekin = 19.6228148922352 | erot = 17.3807417057109 | epot = -70.568007438244 | etot = -33.5644508402978 +480000 ekin = 18.9501924819871 | erot = 17.5641098023629 | epot = -70.078753121549 | etot = -33.5644508371989 +481000 ekin = 18.3063999207698 | erot = 17.7978626900194 | epot = -69.6687134455753 | etot = -33.5644508347861 +482000 ekin = 17.7338800308527 | erot = 18.0826185787009 | epot = -69.3809494430906 | etot = -33.564450833537 +483000 ekin = 17.2661333869729 | erot = 18.4098565340996 | epot = -69.2404407548555 | etot = -33.564450833783 +484000 ekin = 16.9123469726303 | erot = 18.5839236848227 | epot = -69.0607216150868 | etot = -33.5644509576338 +485000 ekin = 17.2473052119872 | erot = 17.4463141948379 | epot = -68.2580700315476 | etot = -33.5644506247225 +486000 ekin = 18.3155143093133 | erot = 17.18327309766 | epot = -69.0632384227249 | etot = -33.5644510157516 +487000 ekin = 18.1324826615341 | erot = 17.2801627137401 | epot = -68.9770961534278 | etot = -33.5644507781536 +488000 ekin = 18.0650666711476 | erot = 17.4264266856646 | epot = -69.0559441348375 | etot = -33.5644507780252 +489000 ekin = 18.1230207573334 | erot = 17.6201369927127 | epot = -69.3076085291276 | etot = -33.5644507790815 +490000 ekin = 18.2959502061969 | erot = 17.8551924365584 | epot = -69.7155934235351 | etot = -33.5644507807797 +491000 ekin = 18.5602651981851 | erot = 18.1239992625136 | epot = -70.2487152441586 | etot = -33.5644507834599 +492000 ekin = 18.8855238701042 | erot = 18.4159985148053 | epot = -70.8659731705823 | etot = -33.5644507856728 +493000 ekin = 19.2395352567771 | erot = 18.728264479211 | epot = -71.5322505229547 | etot = -33.5644507869666 +494000 ekin = 19.5921246703129 | erot = 19.0689157919769 | epot = -72.2254912502075 | etot = -33.5644507879177 +495000 ekin = 19.0728202099565 | erot = 18.9158482412593 | epot = -71.5531189784044 | etot = -33.5644505271886 +496000 ekin = 19.8797920560791 | erot = 18.7380967908761 | epot = -72.1823393790591 | etot = -33.564450532104 +497000 ekin = 21.3129327568523 | erot = 19.22085969099 | epot = -74.0982428020236 | etot = -33.5644503541812 +498000 ekin = 21.3264694813384 | erot = 19.7980335585312 | epot = -74.6889533938341 | etot = -33.5644503539645 +499000 ekin = 21.2778907743885 | erot = 20.4793064457547 | epot = -75.3216475744249 | etot = -33.5644503542817 +500000 ekin = 21.1661916284258 | erot = 21.258178122324 | epot = -75.9888201058597 | etot = -33.5644503551099 +501000 ekin = 20.9926825376647 | erot = 22.1178388254974 | epot = -76.6749717196181 | etot = -33.564450356456 +502000 ekin = 20.7610606942179 | erot = 23.0317414652511 | epot = -77.3572525175369 | etot = -33.5644503580679 +503000 ekin = 20.4798770188891 | erot = 23.9650377706427 | epot = -78.0093651496444 | etot = -33.5644503601125 +504000 ekin = 20.1546807720134 | erot = 24.8789199644612 | epot = -78.5980510988455 | etot = -33.5644503623709 +505000 ekin = 19.7897861053101 | erot = 25.7326258922808 | epot = -79.0868623624028 | etot = -33.5644503648119 +506000 ekin = 19.3875459003948 | erot = 26.488233736964 | epot = -79.4402300037047 | etot = -33.5644503663459 +507000 ekin = 18.9527707504281 | erot = 27.1161379583516 | epot = -79.6333590755957 | etot = -33.564450366816 +508000 ekin = 18.4930541128453 | erot = 27.6003825989619 | epot = -79.6578870777028 | etot = -33.5644503658955 +509000 ekin = 18.0182547167277 | erot = 27.9414911094103 | epot = -79.5241961902249 | etot = -33.5644503640869 +510000 ekin = 17.523965944791 | erot = 28.1499521522236 | epot = -79.2383684583665 | etot = -33.564450361352 +511000 ekin = 17.0202767589766 | erot = 28.2490270329564 | epot = -78.8337541500052 | etot = -33.5644503580722 +512000 ekin = 16.524571800827 | erot = 28.2698315418588 | epot = -78.3588536975498 | etot = -33.564450354864 +513000 ekin = 16.0539184298501 | erot = 28.2435719404605 | epot = -77.8619407225297 | etot = -33.564450352219 +514000 ekin = 15.622953975357 | erot = 28.1963871949976 | epot = -77.3837915207595 | etot = -33.5644503504049 +515000 ekin = 15.2424792422371 | erot = 28.1464443104744 | epot = -76.953373902264 | etot = -33.5644503495525 +516000 ekin = 14.9188926058558 | erot = 28.1027540351543 | epot = -76.5860969904231 | etot = -33.564450349413 +517000 ekin = 14.6543809153874 | erot = 28.0678237289542 | epot = -76.2866549941532 | etot = -33.5644503498116 +518000 ekin = 14.4476572457691 | erot = 28.0395642673969 | epot = -76.0516718636457 | etot = -33.5644503504797 +519000 ekin = 14.2950490441428 | erot = 28.0138489407524 | epot = -75.8733483360399 | etot = -33.5644503511447 +520000 ekin = 14.1917488338634 | erot = 27.9870813582064 | epot = -75.7432805436532 | etot = -33.5644503515833 +521000 ekin = 14.1329830511805 | erot = 27.9581295476446 | epot = -75.6555629505058 | etot = -33.5644503516806 +522000 ekin = 14.1002586404053 | erot = 27.7732671759151 | epot = -75.4379761959062 | etot = -33.5644503795858 +523000 ekin = 14.1969588162511 | erot = 27.1027118573523 | epot = -74.8641209744559 | etot = -33.5644503008525 +524000 ekin = 14.7378402619219 | erot = 26.6164089140764 | epot = -74.9186994724817 | etot = -33.5644502964834 +525000 ekin = 15.5068672854449 | erot = 26.5883544531684 | epot = -75.6596721109621 | etot = -33.5644503723487 +526000 ekin = 15.8574449977267 | erot = 26.6724957236415 | epot = -76.0943910939928 | etot = -33.5644503726246 +527000 ekin = 16.0112069682283 | erot = 26.7355098948156 | epot = -76.311167236341 | etot = -33.5644503732972 +528000 ekin = 16.1641744090515 | erot = 26.7947978809934 | epot = -76.5234226639649 | etot = -33.5644503739199 +529000 ekin = 16.3159009760756 | erot = 26.8380825379191 | epot = -76.7184338883076 | etot = -33.5644503743128 +530000 ekin = 16.466747721028 | erot = 26.8553312024403 | epot = -76.886529297879 | etot = -33.5644503744108 +531000 ekin = 16.6177352354996 | erot = 26.8400251084993 | epot = -77.022210718254 | etot = -33.564450374255 +532000 ekin = 16.7702150675957 | erot = 26.7891084872752 | epot = -77.1237739287798 | etot = -33.5644503739089 +533000 ekin = 16.9253640366974 | erot = 26.7024973872853 | epot = -77.1923117974439 | etot = -33.5644503734612 +534000 ekin = 17.0836447866564 | erot = 26.5822176528732 | epot = -77.230312812567 | etot = -33.5644503730375 +535000 ekin = 17.2444487915268 | erot = 26.4310079588786 | epot = -77.2399071231478 | etot = -33.5644503727425 +536000 ekin = 17.4060591053815 | erot = 26.2510049057206 | epot = -77.2215143837103 | etot = -33.5644503726081 +537000 ekin = 17.5658991981726 | erot = 26.0431264909246 | epot = -77.1734760616575 | etot = -33.5644503725604 +538000 ekin = 17.7209415436652 | erot = 25.8074441218956 | epot = -77.0928360381795 | etot = -33.5644503726186 +539000 ekin = 17.8681497078889 | erot = 25.5433035299955 | epot = -76.9759036105368 | etot = -33.5644503726524 +540000 ekin = 18.004863156336 | erot = 25.2502517039518 | epot = -76.8195652328856 | etot = -33.5644503725978 +541000 ekin = 18.129064826942 | erot = 24.9288645878186 | epot = -76.6223797871797 | etot = -33.564450372419 +542000 ekin = 18.2395164936781 | erot = 24.5811691616713 | epot = -76.3851360274362 | etot = -33.5644503720867 +543000 ekin = 18.335770007785 | erot = 24.2108468343436 | epot = -76.1110672137948 | etot = -33.5644503716662 +544000 ekin = 18.4180615071781 | erot = 23.8229131244954 | epot = -75.805425002847 | etot = -33.5644503711735 +545000 ekin = 18.4870901297785 | erot = 23.4236993424443 | epot = -75.4752398423761 | etot = -33.5644503701532 +546000 ekin = 18.54361047059 | erot = 23.0232726205026 | epot = -75.1313334608523 | etot = -33.5644503697597 +547000 ekin = 18.5881260725922 | erot = 22.6282216103021 | epot = -74.7807980523833 | etot = -33.564450369489 +548000 ekin = 18.6206521537359 | erot = 22.2431161970553 | epot = -74.4282187197494 | etot = -33.5644503689582 +549000 ekin = 18.6395328550285 | erot = 21.8731131588192 | epot = -74.0770963831711 | etot = -33.5644503693234 +550000 ekin = 18.6420012523706 | erot = 21.5194517196355 | epot = -73.7259033419334 | etot = -33.5644503699273 +551000 ekin = 18.624921029005 | erot = 21.1784779029538 | epot = -73.3678493026868 | etot = -33.564450370728 +552000 ekin = 18.5841928766033 | erot = 20.8452278496576 | epot = -72.9938710978566 | etot = -33.5644503715957 +553000 ekin = 18.5152127054113 | erot = 20.5148731369798 | epot = -72.5945362147189 | etot = -33.5644503723278 +554000 ekin = 18.4136816906652 | erot = 20.1848933332903 | epot = -72.1630253966383 | etot = -33.5644503726828 +555000 ekin = 18.2766906397711 | erot = 19.8574769328349 | epot = -71.6986179450508 | etot = -33.5644503724447 +556000 ekin = 18.1040115045293 | erot = 19.5406874738217 | epot = -71.2091493500419 | etot = -33.5644503716909 +557000 ekin = 17.89923096435 | erot = 19.24972262904 | epot = -70.7134039633246 | etot = -33.5644503699346 +558000 ekin = 17.6705778370294 | erot = 19.0080857255953 | epot = -70.2431139301013 | etot = -33.5644503674766 +559000 ekin = 17.4315653923217 | erot = 18.8444628125886 | epot = -69.8404785693936 | etot = -33.5644503644833 +560000 ekin = 17.2006230343926 | erot = 18.7901643785407 | epot = -69.5552377742619 | etot = -33.5644503613287 +561000 ekin = 16.9995569155364 | erot = 18.8749610240394 | epot = -69.4389682979995 | etot = -33.5644503584237 +562000 ekin = 16.8505251054351 | erot = 19.1232120103355 | epot = -69.5381874720851 | etot = -33.5644503563145 +563000 ekin = 16.771816019379 | erot = 19.5498137338075 | epot = -69.8860801087492 | etot = -33.5644503555627 +564000 ekin = 16.7730284247952 | erot = 20.1561760614947 | epot = -70.4936548432322 | etot = -33.5644503569423 +565000 ekin = 16.8503463811215 | erot = 20.9261148984733 | epot = -71.3409116397428 | etot = -33.564450360148 +566000 ekin = 16.9881817946884 | erot = 21.8252877511548 | epot = -72.3779199111064 | etot = -33.5644503652632 +567000 ekin = 17.1597730186738 | erot = 22.8021750342622 | epot = -73.5263984248048 | etot = -33.5644503718688 +568000 ekin = 17.3309908958581 | erot = 23.7909429899681 | epot = -74.6863842651206 | etot = -33.5644503792944 +569000 ekin = 17.4658946009928 | erot = 24.7167318454134 | epot = -75.7470768330927 | etot = -33.5644503866865 +570000 ekin = 17.5327796649247 | erot = 25.503072445778 | epot = -76.60030250379 | etot = -33.5644503930873 +571000 ekin = 17.5098280193733 | erot = 26.0808668138774 | epot = -77.1551452308085 | etot = -33.5644503975578 +572000 ekin = 17.3896134292035 | erot = 26.3976580233915 | epot = -77.3517218519472 | etot = -33.5644503993522 +573000 ekin = 17.1817696514795 | erot = 26.4252545064828 | epot = -77.1714745560827 | etot = -33.5644503981204 +574000 ekin = 16.91320121502 | erot = 26.1636856783704 | epot = -76.6413372874423 | etot = -33.5644503940519 +575000 ekin = 16.6253831475483 | erot = 25.640183136325 | epot = -75.8300166717811 | etot = -33.5644503879079 +576000 ekin = 16.3805854482806 | erot = 24.9437607565116 | epot = -74.8887965735951 | etot = -33.5644503688028 +577000 ekin = 16.23092958843 | erot = 24.1552332193367 | epot = -73.950613173759 | etot = -33.5644503659923 +578000 ekin = 16.2003426787873 | erot = 23.2996785345128 | epot = -73.0644715773449 | etot = -33.5644503640447 +579000 ekin = 16.298393825657 | erot = 22.4032685645682 | epot = -72.2661127534473 | etot = -33.5644503632221 +580000 ekin = 16.5164282813868 | erot = 21.4889399507426 | epot = -71.569818597847 | etot = -33.5644503657176 +581000 ekin = 16.829413172556 | erot = 20.5770732256226 | epot = -70.9709367637454 | etot = -33.5644503655668 +582000 ekin = 17.2014342862117 | erot = 19.7085617425621 | epot = -70.4744463946194 | etot = -33.5644503658456 +583000 ekin = 17.5894541375884 | erot = 18.925166774833 | epot = -70.0790712785306 | etot = -33.5644503661092 +584000 ekin = 17.9521233668095 | erot = 18.2657373647565 | epot = -69.7823110976562 | etot = -33.5644503660902 +585000 ekin = 18.2577014581518 | erot = 17.762756656003 | epot = -69.5849084798605 | etot = -33.5644503657057 +586000 ekin = 18.48903732181 | erot = 17.4391816026807 | epot = -69.4926692894528 | etot = -33.5644503649621 +587000 ekin = 18.6451700995223 | erot = 17.3070654480135 | epot = -69.5166859114209 | etot = -33.5644503638852 +588000 ekin = 18.7400423387256 | erot = 17.3682960794961 | epot = -69.6727887807878 | etot = -33.5644503625662 +589000 ekin = 18.7988289994632 | erot = 17.6163757903472 | epot = -69.9796551510921 | etot = -33.5644503612817 +590000 ekin = 18.8521852510563 | erot = 18.03770774159 | epot = -70.4543433531448 | etot = -33.5644503604985 +591000 ekin = 18.9335216732476 | erot = 18.6145318736687 | epot = -71.1125039063923 | etot = -33.564450359476 +592000 ekin = 19.0736372364623 | erot = 19.3273958984734 | epot = -71.9654834953563 | etot = -33.5644503604206 +593000 ekin = 19.2836835994718 | erot = 20.1464047122411 | epot = -72.9945386745438 | etot = -33.5644503628309 +594000 ekin = 19.5596584178685 | erot = 21.034123237208 | epot = -74.1582320215033 | etot = -33.5644503664268 +595000 ekin = 19.8847224284612 | erot = 21.9477887873151 | epot = -75.3969615864514 | etot = -33.5644503706751 +596000 ekin = 20.2229995975395 | erot = 22.8321032475601 | epot = -76.6195532302897 | etot = -33.56445038519 +597000 ekin = 20.5134057742179 | erot = 23.6125551256778 | epot = -77.6904112894541 | etot = -33.5644503895585 +598000 ekin = 20.7238255182392 | erot = 24.2466753984176 | epot = -78.5349513088604 | etot = -33.5644503922037 +599000 ekin = 20.8326105236303 | erot = 24.7094660554427 | epot = -79.1065269720019 | etot = -33.5644503929288 +600000 ekin = 20.828192883276 | erot = 24.9942677722285 | epot = -79.3869110474472 | etot = -33.5644503919427 +601000 ekin = 20.7081769096798 | erot = 25.11085155755 | epot = -79.3834788569396 | etot = -33.5644503897098 +602000 ekin = 20.4770754640505 | erot = 25.0812117058382 | epot = -79.1227375566785 | etot = -33.5644503867898 +603000 ekin = 20.1436196141802 | erot = 24.9343592764579 | epot = -78.6424292743164 | etot = -33.5644503836784 +604000 ekin = 19.7184185863195 | erot = 24.7015463486128 | epot = -77.9844153156502 | etot = -33.564450380718 +605000 ekin = 19.2123955082262 | erot = 24.4128183898753 | epot = -77.1896642761826 | etot = -33.5644503780811 +606000 ekin = 18.6360571566313 | erot = 24.0951290260324 | epot = -76.2956365584618 | etot = -33.5644503757982 +607000 ekin = 17.9994317314224 | erot = 23.7717793956126 | epot = -75.3356615008433 | etot = -33.5644503738083 +608000 ekin = 17.3124228754604 | erot = 23.4627525846719 | epot = -74.3396258321416 | etot = -33.5644503720093 +609000 ekin = 16.5853412867629 | erot = 23.1855122472229 | epot = -73.3353039042776 | etot = -33.5644503702918 +610000 ekin = 15.8294285553984 | erot = 22.9559130653051 | epot = -72.3497919892683 | etot = -33.5644503685648 +611000 ekin = 15.0572484571768 | erot = 22.7889597199825 | epot = -71.4106585439383 | etot = -33.564450366779 +612000 ekin = 14.2829782528012 | erot = 22.6991649591093 | epot = -70.5465935768327 | etot = -33.5644503649222 +613000 ekin = 13.5233158611292 | erot = 22.7018063026035 | epot = -69.7895725256479 | etot = -33.5644503619153 +614000 ekin = 12.7974443556917 | erot = 22.8128628316047 | epot = -69.1747575476346 | etot = -33.5644503603383 +615000 ekin = 12.1222485232213 | erot = 23.0409824252133 | epot = -68.7276813075076 | etot = -33.564450359073 +616000 ekin = 11.5143476718002 | erot = 23.3894333501644 | epot = -68.4682313804871 | etot = -33.5644503585225 +617000 ekin = 10.9895105321831 | erot = 23.8529820636908 | epot = -68.4069429545483 | etot = -33.5644503586744 +618000 ekin = 10.5621427379082 | erot = 24.4166592376929 | epot = -68.5432523353739 | etot = -33.5644503597728 +619000 ekin = 10.2447233168846 | erot = 25.0539361238965 | epot = -68.8631098026496 | etot = -33.5644503618684 +620000 ekin = 10.0473729681852 | erot = 25.726395813846 | epot = -69.3382191468432 | etot = -33.564450364812 +621000 ekin = 9.97770919335943 | erot = 26.3860294543558 | epot = -69.9281890159394 | etot = -33.5644503682242 +622000 ekin = 10.0410058293406 | erot = 26.9805251338807 | epot = -70.5859813347549 | etot = -33.5644503715336 +623000 ekin = 10.2405907646719 | erot = 27.4608678071822 | epot = -71.2659089459993 | etot = -33.5644503741453 +624000 ekin = 10.5781077609575 | erot = 27.789174960007 | epot = -71.9317330966645 | etot = -33.5644503757 +625000 ekin = 11.0534790497405 | erot = 27.9443540028375 | epot = -72.5622834286287 | etot = -33.5644503760506 +626000 ekin = 11.6650239614417 | erot = 27.9236660631623 | epot = -73.1531404000459 | etot = -33.5644503754418 +627000 ekin = 12.4090657081618 | erot = 27.7401487508296 | epot = -73.713664833205 | etot = -33.5644503742135 +628000 ekin = 13.2797303336247 | erot = 27.4180442690277 | epot = -74.2622249753901 | etot = -33.5644503727378 +629000 ekin = 14.2227247808597 | erot = 26.9288523652634 | epot = -74.7160277925057 | etot = -33.5644506463826 +630000 ekin = 14.6371369646358 | erot = 25.6849986217032 | epot = -73.8865860618273 | etot = -33.5644504754884 +631000 ekin = 15.1932748232492 | erot = 24.8015291118369 | epot = -73.5592542921839 | etot = -33.5644503570978 +632000 ekin = 16.5842231811831 | erot = 25.1927867337753 | epot = -75.3414603985266 | etot = -33.5644504835681 +633000 ekin = 18.1129981057209 | erot = 25.8399990860739 | epot = -77.5174478422231 | etot = -33.5644506504283 +634000 ekin = 19.1483265833795 | erot = 25.7387528538212 | epot = -78.4515299869786 | etot = -33.5644505497779 +635000 ekin = 20.1638306083842 | erot = 25.6154971451023 | epot = -79.3437783074232 | etot = -33.5644505539367 +636000 ekin = 21.1529452192774 | erot = 25.4927802227977 | epot = -80.210176001065 | etot = -33.5644505589899 +637000 ekin = 22.0768404119804 | erot = 25.3376757556836 | epot = -80.9789667313978 | etot = -33.5644505637338 +638000 ekin = 22.8998086493368 | erot = 25.1175243540521 | epot = -81.581783570336 | etot = -33.5644505669471 +639000 ekin = 23.5958452405688 | erot = 24.8103240278057 | epot = -81.9706198363764 | etot = -33.5644505680019 +640000 ekin = 24.1448393944085 | erot = 24.4104070782069 | epot = -82.1196970406963 | etot = -33.5644505680809 +641000 ekin = 24.5337741515846 | erot = 23.9290519078285 | epot = -82.0272766241422 | etot = -33.5644505647291 +642000 ekin = 24.7698696442131 | erot = 23.3958020420911 | epot = -81.7301222479835 | etot = -33.5644505616793 +643000 ekin = 24.8669267979412 | erot = 22.8392829414695 | epot = -81.2706602981471 | etot = -33.5644505587364 +644000 ekin = 24.8431155053321 | erot = 22.2830723087654 | epot = -80.6906383703371 | etot = -33.5644505562396 +645000 ekin = 24.7193046979064 | erot = 21.7428697630937 | epot = -80.0266250151886 | etot = -33.5644505541885 +646000 ekin = 24.5180931831024 | erot = 21.2270132553 | epot = -79.3095569908572 | etot = -33.5644505524548 +647000 ekin = 24.2628521138149 | erot = 20.7388201346271 | epot = -78.5661227994122 | etot = -33.5644505509702 +648000 ekin = 23.9761808148133 | erot = 20.2787945273933 | epot = -77.8194258919934 | etot = -33.5644505497868 +649000 ekin = 23.6778736566609 | erot = 19.8458221794067 | epot = -77.0881463850653 | etot = -33.5644505489977 +650000 ekin = 23.3831896156548 | erot = 19.4375683305137 | epot = -76.3852084947824 | etot = -33.5644505486139 +651000 ekin = 23.1045251412741 | erot = 19.0455994386574 | epot = -75.7145751292058 | etot = -33.5644505492743 +652000 ekin = 22.8525540925228 | erot = 18.6600582438882 | epot = -75.0770628853385 | etot = -33.5644505489275 +653000 ekin = 22.6343633058236 | erot = 18.2797742485017 | epot = -74.4785881025892 | etot = -33.564450548264 +654000 ekin = 22.4577061635195 | erot = 17.9066943674651 | epot = -73.9288510781073 | etot = -33.5644505471227 +655000 ekin = 22.3323244924946 | erot = 17.5466477594773 | epot = -73.4434227975466 | etot = -33.5644505455747 +656000 ekin = 22.2694639419047 | erot = 17.2090068004228 | epot = -73.0429212862265 | etot = -33.5644505438989 +657000 ekin = 22.2796962966157 | erot = 16.9050137467998 | epot = -72.7491605859738 | etot = -33.5644505425584 +658000 ekin = 22.369639071293 | erot = 16.6447644948982 | epot = -72.5788541082823 | etot = -33.5644505420911 +659000 ekin = 22.5385894789304 | erot = 16.4332539533158 | epot = -72.5362939752044 | etot = -33.5644505429582 +660000 ekin = 22.7761662594052 | erot = 16.2664693850933 | epot = -72.6070861898631 | etot = -33.5644505453646 +661000 ekin = 23.0623022457157 | erot = 16.1290340495213 | epot = -72.7557868419576 | etot = -33.5644505467205 +662000 ekin = 23.3837240382632 | erot = 15.9907831573615 | epot = -72.9389579063317 | etot = -33.564450710707 +663000 ekin = 23.054148007274 | erot = 16.1177804827538 | epot = -72.7363790499092 | etot = -33.5644505598814 +664000 ekin = 22.9781515350229 | erot = 16.5698259294712 | epot = -73.112428112566 | etot = -33.5644506480719 +665000 ekin = 23.3749786895457 | erot = 16.411782739857 | epot = -73.3512119977732 | etot = -33.5644505683704 +666000 ekin = 23.723950183745 | erot = 16.0357448193694 | epot = -73.3241455698056 | etot = -33.5644505666911 +667000 ekin = 24.0215049432174 | erot = 15.6311856367398 | epot = -73.2171411428858 | etot = -33.5644505629285 +668000 ekin = 24.2720292261732 | erot = 15.2431977236565 | epot = -73.0796775091056 | etot = -33.5644505592759 +669000 ekin = 24.4823401830215 | erot = 14.9164487057936 | epot = -72.9632394451725 | etot = -33.5644505563574 +670000 ekin = 24.6591929157758 | erot = 14.6865199575477 | epot = -72.9101634276307 | etot = -33.5644505543073 +671000 ekin = 24.7891522537242 | erot = 14.5781166474215 | epot = -72.9317194571598 | etot = -33.5644505560141 +672000 ekin = 24.8512867490322 | erot = 14.6015183441379 | epot = -73.0172556484841 | etot = -33.564450555314 +673000 ekin = 24.8569569351995 | erot = 14.7562217139438 | epot = -73.1776292037397 | etot = -33.5644505545965 +674000 ekin = 24.8222537578926 | erot = 15.0373554089786 | epot = -73.4240597206982 | etot = -33.564450553827 +675000 ekin = 24.7663204261064 | erot = 15.4372951197778 | epot = -73.7680660991378 | etot = -33.5644505532536 +676000 ekin = 24.7079731413268 | erot = 15.9453732717859 | epot = -74.217796966472 | etot = -33.5644505533592 +677000 ekin = 24.6606038390545 | erot = 16.5455776363011 | epot = -74.7706320301637 | etot = -33.5644505548081 +678000 ekin = 24.6267378751708 | erot = 17.2129758022366 | epot = -75.4041642354332 | etot = -33.5644505580258 +679000 ekin = 24.5940505555973 | erot = 17.9117017671719 | epot = -76.0702028857369 | etot = -33.5644505629677 +680000 ekin = 24.5356055102642 | erot = 18.5957689118677 | epot = -76.6958249909574 | etot = -33.5644505688256 +681000 ekin = 24.4156570901708 | erot = 19.2149559866325 | epot = -77.1950636509461 | etot = -33.5644505741429 +682000 ekin = 24.1989519856416 | erot = 19.7242966851149 | epot = -77.487699248418 | etot = -33.5644505776614 +683000 ekin = 23.8604728484841 | erot = 20.0938581680861 | epot = -77.5187815945976 | etot = -33.5644505780274 +684000 ekin = 23.3975557793202 | erot = 20.3180971821174 | epot = -77.2801035368968 | etot = -33.5644505754592 +685000 ekin = 22.8290459842939 | erot = 20.4129669401602 | epot = -76.8064634953545 | etot = -33.5644505709004 +686000 ekin = 22.1833688830902 | erot = 20.3969948298234 | epot = -76.1448143090756 | etot = -33.564450596162 +687000 ekin = 21.4529188825682 | erot = 20.1567338484389 | epot = -75.1741032961385 | etot = -33.5644505651314 +688000 ekin = 20.8420414150976 | erot = 19.8330340944162 | epot = -74.2395260509536 | etot = -33.5644505414398 +689000 ekin = 20.485045480985 | erot = 19.6177759067974 | epot = -73.667271944758 | etot = -33.5644505569757 +690000 ekin = 20.22367052676 | erot = 19.4736760217004 | epot = -73.2617971257719 | etot = -33.5644505773115 +691000 ekin = 19.9277329716986 | erot = 19.3525548976992 | epot = -72.8447384077161 | etot = -33.5644505383183 +692000 ekin = 19.7615779528863 | erot = 19.3271485942255 | epot = -72.6531770849096 | etot = -33.5644505377978 +693000 ekin = 19.7317397131701 | erot = 19.4147876349782 | epot = -72.7109778869691 | etot = -33.5644505388208 +694000 ekin = 19.8186070325659 | erot = 19.6208277623457 | epot = -73.0038853361764 | etot = -33.5644505412647 +695000 ekin = 19.9894250230478 | erot = 19.941877147877 | epot = -73.4957527156739 | etot = -33.5644505447491 +696000 ekin = 20.2029739943976 | erot = 20.3669312863332 | epot = -74.1343558293723 | etot = -33.5644505486415 +697000 ekin = 20.4154400727664 | erot = 20.880919300581 | epot = -74.8608099257857 | etot = -33.5644505524382 +698000 ekin = 20.5862067302191 | erot = 21.4669039242718 | epot = -75.6175612102066 | etot = -33.5644505557157 +699000 ekin = 20.6825995314592 | erot = 22.1076466744899 | epot = -76.3546967641855 | etot = -33.5644505582364 +700000 ekin = 20.6830084841778 | erot = 22.7863311593422 | epot = -77.0337902034447 | etot = -33.5644505599247 +701000 ekin = 20.578193148326 | erot = 23.4865818235912 | epot = -77.629225532724 | etot = -33.5644505608068 +702000 ekin = 20.3710754301549 | erot = 24.1923776458902 | epot = -78.1279036369795 | etot = -33.5644505609343 +703000 ekin = 20.0753347575173 | erot = 24.888467252762 | epot = -78.528252570647 | etot = -33.5644505603677 +704000 ekin = 19.7130379610838 | erot = 25.5614200023189 | epot = -78.838908522607 | etot = -33.5644505592043 +705000 ekin = 19.3114467602167 | erot = 26.2008176281874 | epot = -79.0767149460512 | etot = -33.564450557647 +706000 ekin = 18.8991937919881 | erot = 26.7996687691974 | epot = -79.2633131172258 | etot = -33.5644505560403 +707000 ekin = 18.5022273016031 | erot = 27.3532672566161 | epot = -79.4199451130548 | etot = -33.5644505548355 +708000 ekin = 18.1401729300363 | erot = 27.8564306963449 | epot = -79.5610541808569 | etot = -33.5644505544757 +709000 ekin = 17.8234464200403 | erot = 28.2999901805008 | epot = -79.6878871558114 | etot = -33.5644505552703 +710000 ekin = 17.5523632022352 | erot = 28.66784646393 | epot = -79.7846602233792 | etot = -33.564450557214 +711000 ekin = 17.319410981167 | erot = 28.9359249877842 | epot = -79.8197865289555 | etot = -33.5644505600043 +712000 ekin = 17.1112174759792 | erot = 29.0741670939005 | epot = -79.7498351329345 | etot = -33.5644505630547 +713000 ekin = 16.9121266207384 | erot = 29.0513180252372 | epot = -79.5278952115921 | etot = -33.5644505656165 +714000 ekin = 16.7079630671362 | erot = 28.8416092685853 | epot = -79.1140229027166 | etot = -33.564450566995 +715000 ekin = 16.4890214415111 | erot = 28.4313561606375 | epot = -78.4848281689488 | etot = -33.5644505668002 +716000 ekin = 16.2513970083694 | erot = 27.8230898675347 | epot = -77.6389374409925 | etot = -33.5644505650884 +717000 ekin = 15.9963403731169 | erot = 27.0356716312561 | epot = -76.5964625666635 | etot = -33.5644505622904 +718000 ekin = 15.7361303250895 | erot = 26.1105494914754 | epot = -75.4111303728763 | etot = -33.5644505563113 +719000 ekin = 15.4991442332756 | erot = 25.1078869435359 | epot = -74.1714817315667 | etot = -33.5644505547552 +720000 ekin = 15.2869109984327 | erot = 24.051118277072 | epot = -72.9024798285824 | etot = -33.5644505530778 +721000 ekin = 15.0983958368563 | erot = 22.9636187921636 | epot = -71.6264651803974 | etot = -33.5644505513775 +722000 ekin = 14.9325120658119 | erot = 21.8688846316655 | epot = -70.3658472497603 | etot = -33.5644505522828 +723000 ekin = 14.7807572560571 | erot = 20.783177409075 | epot = -69.1283852152817 | etot = -33.5644505501496 +724000 ekin = 14.6422909698242 | erot = 19.7295658973655 | epot = -67.9363074154255 | etot = -33.5644505482357 +725000 ekin = 14.5216204992091 | erot = 18.7315290225185 | epot = -66.8176000682293 | etot = -33.5644505465018 +726000 ekin = 14.4243651447271 | erot = 17.8092496646936 | epot = -65.7980653543268 | etot = -33.5644505449061 +727000 ekin = 14.3569475465798 | erot = 16.9804196385917 | epot = -64.9018177285995 | etot = -33.564450543428 +728000 ekin = 14.2536930559593 | erot = 16.2469828282715 | epot = -64.0651265345919 | etot = -33.5644506503612 +729000 ekin = 13.8457257235901 | erot = 15.9222518581098 | epot = -63.3324280824188 | etot = -33.5644505007189 +730000 ekin = 14.0260810331572 | erot = 15.9641149780232 | epot = -63.5546467085729 | etot = -33.5644506973925 +731000 ekin = 14.2598526174267 | erot = 15.8407237779026 | epot = -63.6650270928699 | etot = -33.5644506975406 +732000 ekin = 14.5606957082 | erot = 15.8547631025675 | epot = -63.9799095095013 | etot = -33.5644506987338 +733000 ekin = 14.9193813420873 | erot = 16.0002143198209 | epot = -64.4840463630918 | etot = -33.5644507011835 +734000 ekin = 15.3191392217664 | erot = 16.2611439998487 | epot = -65.1447339265492 | etot = -33.5644507049341 +735000 ekin = 15.7356018991576 | erot = 16.6113471097583 | epot = -65.9113997186633 | etot = -33.5644507097475 +736000 ekin = 16.1415246377564 | erot = 17.0234641328674 | epot = -66.7294394793124 | etot = -33.5644507086886 +737000 ekin = 16.5186056071986 | erot = 17.4895868028313 | epot = -67.5726431223686 | etot = -33.5644507123387 +738000 ekin = 16.8458492085384 | erot = 17.9860152350135 | epot = -68.396315158488 | etot = -33.5644507149361 +739000 ekin = 17.1101498629012 | erot = 18.4929848437288 | epot = -69.167585422606 | etot = -33.5644507159759 +740000 ekin = 17.3014321651814 | erot = 18.9830167810243 | epot = -69.8488996784293 | etot = -33.5644507322236 +741000 ekin = 17.386590010487 | erot = 19.3806296469325 | epot = -70.3316703890898 | etot = -33.5644507316703 +742000 ekin = 17.3696644696972 | erot = 19.6766235531722 | epot = -70.6107387526117 | etot = -33.5644507297423 +743000 ekin = 17.2668900413887 | erot = 19.8790967523848 | epot = -70.7104375210217 | etot = -33.5644507272482 +744000 ekin = 17.0976280278394 | erot = 20.0010316352814 | epot = -70.6631103878251 | etot = -33.5644507247043 +745000 ekin = 16.8806625291024 | erot = 20.057055059626 | epot = -70.5021683110215 | etot = -33.5644507222932 +746000 ekin = 16.6327129002015 | erot = 20.0624105110988 | epot = -70.2595741313054 | etot = -33.5644507200051 +747000 ekin = 16.3685004950096 | erot = 20.033016856487 | epot = -69.9659680692887 | etot = -33.5644507177921 +748000 ekin = 16.1014103999543 | erot = 19.9854814659263 | epot = -69.6513425815366 | etot = -33.564450715656 +749000 ekin = 15.8440980133595 | erot = 19.9365592321122 | epot = -69.345107959121 | etot = -33.5644507136493 +750000 ekin = 15.6090531913871 | erot = 19.903896348463 | epot = -69.0774002509923 | etot = -33.5644507111422 +751000 ekin = 15.408391615066 | erot = 19.9047162348154 | epot = -68.8775585596421 | etot = -33.5644507097607 +752000 ekin = 15.2531866583631 | erot = 19.9485427704181 | epot = -68.7661801374899 | etot = -33.5644507087087 +753000 ekin = 15.1543901558436 | erot = 20.0407526996777 | epot = -68.7595935635481 | etot = -33.5644507080268 +754000 ekin = 15.1228286565093 | erot = 20.1821712344388 | epot = -68.8694505987027 | etot = -33.5644507077546 +755000 ekin = 15.1688994236201 | erot = 20.3687544760721 | epot = -69.1021046076738 | etot = -33.5644507079815 +756000 ekin = 15.3014995511365 | erot = 20.5913112901341 | epot = -69.4572615501853 | etot = -33.5644507089146 +757000 ekin = 15.5255754908458 | erot = 20.8349492485987 | epot = -69.9249754503695 | etot = -33.564450710925 +758000 ekin = 15.8381446956662 | erot = 21.0780442729328 | epot = -70.4806396830074 | etot = -33.5644507144084 +759000 ekin = 16.2241238949829 | erot = 21.291351107698 | epot = -71.0799257220707 | etot = -33.5644507193898 +760000 ekin = 16.6551901643007 | erot = 21.4392176816081 | epot = -71.6588585709879 | etot = -33.5644507250792 +761000 ekin = 17.0950183929184 | erot = 21.4853061130269 | epot = -72.1447752357869 | etot = -33.5644507298415 +762000 ekin = 17.5106763995147 | erot = 21.4029539273073 | epot = -72.4780810587706 | etot = -33.5644507319486 +763000 ekin = 17.8846255668858 | erot = 21.185914549962 | epot = -72.6349908475012 | etot = -33.5644507306534 +764000 ekin = 18.2201199371193 | erot = 20.8529192973068 | epot = -72.6374899610343 | etot = -33.5644507266082 +765000 ekin = 18.5372583928787 | erot = 20.4430950204984 | epot = -72.544804134769 | etot = -33.564450721392 +766000 ekin = 18.86309963268 | erot = 20.0050052471612 | epot = -72.4325555962364 | etot = -33.5644507163952 +767000 ekin = 19.2212066783145 | erot = 19.5864803417602 | epot = -72.3721377327923 | etot = -33.5644507127176 +768000 ekin = 19.6245116668901 | erot = 19.2265552432954 | epot = -72.4155176210351 | etot = -33.5644507108497 +769000 ekin = 20.0721792306237 | erot = 18.9509745495803 | epot = -72.5876044911024 | etot = -33.5644507108984 +770000 ekin = 20.5498085990298 | erot = 18.7702787055214 | epot = -72.884538017272 | etot = -33.5644507127209 +771000 ekin = 21.0321028839958 | erot = 18.679435439756 | epot = -73.2759890396338 | etot = -33.5644507158821 +772000 ekin = 21.4851799397904 | erot = 18.6615620363116 | epot = -73.7111926963688 | etot = -33.5644507202668 +773000 ekin = 21.8752230439093 | erot = 18.6848228542269 | epot = -74.1244966228291 | etot = -33.5644507246929 +774000 ekin = 22.1763496427708 | erot = 18.7081814097347 | epot = -74.4489817807521 | etot = -33.5644507282467 +775000 ekin = 22.3745717791238 | erot = 18.6931201232722 | epot = -74.6321426323703 | etot = -33.5644507299744 +776000 ekin = 22.4709552224375 | erot = 18.6135457350496 | epot = -74.648951686955 | etot = -33.564450729468 +777000 ekin = 22.4798367585086 | erot = 18.4639882108411 | epot = -74.5082756956863 | etot = -33.5644507263366 +778000 ekin = 22.4355420339161 | erot = 18.2585534539139 | epot = -74.2585462089044 | etot = -33.5644507210745 +779000 ekin = 22.3843529355789 | erot = 18.0309205308365 | epot = -73.9797241813393 | etot = -33.5644507149239 +780000 ekin = 22.3744386445496 | erot = 17.8258066816941 | epot = -73.7646960358077 | etot = -33.5644507095641 +781000 ekin = 22.1317599829093 | erot = 17.6891439214798 | epot = -73.3853547353444 | etot = -33.5644508309553 +782000 ekin = 21.1592753937775 | erot = 17.9407979297457 | epot = -72.6645240432862 | etot = -33.564450719763 +783000 ekin = 20.4598020812476 | erot = 19.0285770550549 | epot = -73.052829858984 | etot = -33.5644507226814 +784000 ekin = 20.5205611486876 | erot = 20.4251816834892 | epot = -74.5101936712772 | etot = -33.5644508391004 +785000 ekin = 20.9642653572837 | erot = 20.9633174771005 | epot = -75.4920336619114 | etot = -33.5644508275272 +786000 ekin = 21.4400765968759 | erot = 21.061583090539 | epot = -76.0661105191519 | etot = -33.5644508317371 +787000 ekin = 21.8830668853208 | erot = 21.0574506776045 | epot = -76.5049683963306 | etot = -33.5644508334054 +788000 ekin = 22.2673243737814 | erot = 20.9464326031856 | epot = -76.7782078095427 | etot = -33.5644508325756 +789000 ekin = 22.5826671465141 | erot = 20.7432248255376 | epot = -76.8903428020209 | etot = -33.5644508299692 +790000 ekin = 22.8323066866154 | erot = 20.4741989828028 | epot = -76.8709564960782 | etot = -33.56445082666 +791000 ekin = 23.0272356221831 | erot = 20.1684029992233 | epot = -76.7600894450125 | etot = -33.5644508236061 +792000 ekin = 23.1800436940963 | erot = 19.8507212176288 | epot = -76.5952157330443 | etot = -33.5644508213191 +793000 ekin = 23.300603133044 | erot = 19.5391467337423 | epot = -76.404200686658 | etot = -33.5644508198717 +794000 ekin = 23.3943971223733 | erot = 19.2453890910844 | epot = -76.2042370325532 | etot = -33.5644508190955 +795000 ekin = 23.4629811579683 | erot = 18.9772359492812 | epot = -76.0046679259086 | etot = -33.5644508186592 +796000 ekin = 23.5050545285291 | erot = 18.7401074031681 | epot = -75.8096127503046 | etot = -33.5644508186073 +797000 ekin = 23.5179235663088 | erot = 18.5376020828532 | epot = -75.6199764678595 | etot = -33.5644508186975 +798000 ekin = 23.4993095514253 | erot = 18.3721088645044 | epot = -75.4358692347521 | etot = -33.5644508188224 +799000 ekin = 23.4489395597834 | erot = 18.2446734411486 | epot = -75.258063819795 | etot = -33.564450818863 +800000 ekin = 23.3700597315759 | erot = 18.1549836094423 | epot = -75.0894941596996 | etot = -33.5644508186813 +801000 ekin = 23.2706429321765 | erot = 18.1018392066988 | epot = -74.9369329570152 | etot = -33.5644508181399 +802000 ekin = 23.1638659253445 | erot = 18.0841621417591 | epot = -74.8124788842758 | etot = -33.5644508171722 +803000 ekin = 23.0673439652931 | erot = 18.1021655927045 | epot = -74.7339603738614 | etot = -33.5644508158639 +804000 ekin = 23.0007989401313 | erot = 18.1579717421609 | epot = -74.7232214967841 | etot = -33.564450814492 +805000 ekin = 22.9823371371263 | erot = 18.2549251648251 | epot = -74.8017131154778 | etot = -33.5644508135264 +806000 ekin = 23.0241641619703 | erot = 18.3954330766867 | epot = -74.984048052 | etot = -33.5644508133431 +807000 ekin = 23.1289646264206 | erot = 18.5785443252248 | epot = -75.2719597659602 | etot = -33.5644508143147 +808000 ekin = 23.2881607697434 | erot = 18.7969609309069 | epot = -75.6495725171493 | etot = -33.5644508164989 +809000 ekin = 23.4826910126068 | erot = 19.0356597574091 | epot = -76.0828015896723 | etot = -33.5644508196564 +810000 ekin = 23.6859311917307 | erot = 19.2727961935001 | epot = -76.5231782085194 | etot = -33.5644508232885 +811000 ekin = 23.8683330193095 | erot = 19.4824424681752 | epot = -76.9152263142569 | etot = -33.5644508267723 +812000 ekin = 24.0021280336694 | erot = 19.6390320771543 | epot = -77.2056109397628 | etot = -33.5644508289391 +813000 ekin = 24.0705831548813 | erot = 19.7220219145477 | epot = -77.3570559007636 | etot = -33.5644508313346 +814000 ekin = 24.0556011517812 | erot = 19.7197957998033 | epot = -77.3398477836966 | etot = -33.5644508321121 +815000 ekin = 23.9426529222313 | erot = 19.6314238633418 | epot = -77.1385276168128 | etot = -33.5644508312396 +816000 ekin = 23.731133693213 | erot = 19.466072036005 | epot = -76.7616565581624 | etot = -33.5644508289444 +817000 ekin = 23.4336685350294 | erot = 19.2405112303572 | epot = -76.2386305910159 | etot = -33.5644508256293 +818000 ekin = 23.0739945646645 | erot = 18.9755381783867 | epot = -75.6139835648237 | etot = -33.5644508217725 +819000 ekin = 22.6837324026765 | erot = 18.6923648026043 | epot = -74.9405480232895 | etot = -33.5644508180087 +820000 ekin = 22.2835291279714 | erot = 18.4096381976571 | epot = -74.2576181415066 | etot = -33.5644508158781 +821000 ekin = 21.8822278938176 | erot = 18.141291498877 | epot = -73.5879702071845 | etot = -33.5644508144899 +822000 ekin = 21.4884880533111 | erot = 17.8956786276998 | epot = -72.9486174948433 | etot = -33.5644508138324 +823000 ekin = 21.1064787927768 | erot = 17.6755757474125 | epot = -72.3465053539623 | etot = -33.564450813773 +824000 ekin = 20.7370980701816 | erot = 17.4789023716297 | epot = -71.7804512559058 | etot = -33.5644508140945 +825000 ekin = 20.3797998929284 | erot = 17.3000855940531 | epot = -71.2443363015056 | etot = -33.5644508145241 +826000 ekin = 20.0346218856065 | erot = 17.1319532523354 | epot = -70.7310259527282 | etot = -33.5644508147862 +827000 ekin = 19.7039740663547 | erot = 16.9679189158217 | epot = -70.2363437968243 | etot = -33.5644508146479 +828000 ekin = 19.3938011099896 | erot = 16.8040573647366 | epot = -69.7623092887102 | etot = -33.5644508139841 +829000 ekin = 19.1138486595862 | erot = 16.6405709737945 | epot = -69.3188704461918 | etot = -33.5644508128111 +830000 ekin = 18.8769326813353 | erot = 16.4822215963422 | epot = -68.9236050889638 | etot = -33.5644508112863 +831000 ekin = 18.697311774337 | erot = 16.3375582362052 | epot = -68.5993208202243 | etot = -33.5644508096821 +832000 ekin = 18.5884699042913 | erot = 16.2171194616771 | epot = -68.3700401742869 | etot = -33.5644508083185 +833000 ekin = 18.5607795988464 | erot = 16.131079329091 | epot = -68.2563097354189 | etot = -33.5644508074815 +834000 ekin = 18.6195655893721 | erot = 16.0869173655938 | epot = -68.2709337623352 | etot = -33.5644508073693 +835000 ekin = 18.7639745681618 | erot = 16.0875916783619 | epot = -68.4160170545793 | etot = -33.5644508080557 +836000 ekin = 18.9868442891856 | erot = 16.130519235032 | epot = -68.6818143337116 | etot = -33.5644508094941 +837000 ekin = 19.2754657692627 | erot = 16.207438470387 | epot = -69.0473550511925 | etot = -33.5644508115428 +838000 ekin = 19.6129197642166 | erot = 16.3051003168942 | epot = -69.4824708951133 | etot = -33.5644508140025 +839000 ekin = 19.9795904915988 | erot = 16.4066729969167 | epot = -69.9507143051619 | etot = -33.5644508166465 +840000 ekin = 20.3545159452212 | erot = 16.4936833341199 | epot = -70.4126500985958 | etot = -33.5644508192548 +841000 ekin = 20.7164052641964 | erot = 16.548246927735 | epot = -70.829103013567 | etot = -33.5644508216356 +842000 ekin = 21.0443277173709 | erot = 16.5552492658878 | epot = -71.1640278069013 | etot = -33.5644508236425 +843000 ekin = 21.3182343501173 | erot = 16.504098715485 | epot = -71.3867838907757 | etot = -33.5644508251735 +844000 ekin = 21.5195641371082 | erot = 16.3898128616543 | epot = -71.4738278249128 | etot = -33.5644508261503 +845000 ekin = 21.6321888572324 | erot = 16.2134453017857 | epot = -71.4100849855142 | etot = -33.5644508264961 +846000 ekin = 21.6437998337389 | erot = 15.9820204440426 | epot = -71.1902711039102 | etot = -33.5644508261287 +847000 ekin = 21.5475782511098 | erot = 15.7081282908899 | epot = -70.8201573669942 | etot = -33.5644508249945 +848000 ekin = 21.3436927799336 | erot = 15.4091281568063 | epot = -70.3172717598687 | etot = -33.5644508231288 +849000 ekin = 21.040018068204 | erot = 15.1057456387123 | epot = -69.7102145276103 | etot = -33.564450820694 +850000 ekin = 20.6516241479064 | erot = 14.8199821289072 | epot = -69.0360570947859 | etot = -33.5644508179724 +851000 ekin = 20.1989966769928 | erot = 14.5725796445398 | epot = -68.3360271368306 | etot = -33.5644508152979 +852000 ekin = 19.7054052282539 | erot = 14.3805531694316 | epot = -67.6504092106676 | etot = -33.5644508129822 +853000 ekin = 19.1940724659069 | erot = 14.2553081918317 | epot = -67.013831468985 | etot = -33.5644508112464 +854000 ekin = 18.685752406539 | erot = 14.2015963027567 | epot = -66.4517995195066 | etot = -33.5644508102108 +855000 ekin = 18.1970763793973 | erot = 14.217263432367 | epot = -65.9787906216679 | etot = -33.5644508099036 +856000 ekin = 17.7397499755394 | erot = 14.293605095631 | epot = -65.597805881444 | etot = -33.5644508102736 +857000 ekin = 17.3205057828376 | erot = 14.4162007415788 | epot = -65.3011573356223 | etot = -33.5644508112059 +858000 ekin = 16.9416544321828 | erot = 14.5662556892476 | epot = -65.0723609339437 | etot = -33.5644508125133 +859000 ekin = 16.6020780530239 | erot = 14.7225727582617 | epot = -64.8891016252306 | etot = -33.5644508139451 +860000 ekin = 16.2985125202782 | erot = 14.8641879511938 | epot = -64.7271512866837 | etot = -33.5644508152118 +861000 ekin = 16.0269335804234 | erot = 14.9734306247742 | epot = -64.5648150212404 | etot = -33.5644508160429 +862000 ekin = 15.7838145531257 | erot = 15.0388248710163 | epot = -64.3870902403884 | etot = -33.5644508162464 +863000 ekin = 15.5670277438764 | erot = 15.0570871966147 | epot = -64.1885657562588 | etot = -33.5644508157676 +864000 ekin = 15.3762443300744 | erot = 15.0336448974535 | epot = -63.9743400422222 | etot = -33.5644508146943 +865000 ekin = 15.2131876579387 | erot = 14.9816007216251 | epot = -63.7592391926681 | etot = -33.5644508131043 +866000 ekin = 15.0809818320607 | erot = 14.9194629923979 | epot = -63.5648956359166 | etot = -33.5644508114581 +867000 ekin = 14.9827726531226 | erot = 14.8683323185733 | epot = -63.4155557815486 | etot = -33.5644508098527 +868000 ekin = 14.9218011269598 | erot = 14.8493296883198 | epot = -63.3355816237487 | etot = -33.5644508084691 +869000 ekin = 14.9010185138682 | erot = 14.8813222897364 | epot = -63.3467916110622 | etot = -33.5644508074576 +870000 ekin = 14.9227801778206 | erot = 14.9789108530707 | epot = -63.4661418378863 | etot = -33.5644508069951 +871000 ekin = 14.9884139368942 | erot = 15.1503817706812 | epot = -63.703246514838 | etot = -33.5644508072627 +872000 ekin = 15.0976914328012 | erot = 15.3955923521635 | epot = -64.0577345933959 | etot = -33.5644508084312 +873000 ekin = 15.2480781394194 | erot = 15.7042636320403 | epot = -64.5167925820518 | etot = -33.5644508105921 +874000 ekin = 15.4340038880574 | erot = 16.055356092982 | epot = -65.053810794677 | etot = -33.5644508136376 +875000 ekin = 15.6465534583829 | erot = 16.4187317020441 | epot = -65.6297359776216 | etot = -33.5644508171946 +876000 ekin = 15.8739222035519 | erot = 16.7595446910416 | epot = -66.1979177152847 | etot = -33.5644508206912 +877000 ekin = 16.1027155819911 | erot = 17.0444943473801 | epot = -66.7116607529112 | etot = -33.5644508235401 +878000 ekin = 16.319791048708 | erot = 17.2478151737007 | epot = -67.1320570477561 | etot = -33.5644508253474 +879000 ekin = 16.513852143331 | erot = 17.3548092235238 | epot = -67.4331121929392 | etot = -33.5644508260845 +880000 ekin = 16.6772706666643 | erot = 17.3624918756169 | epot = -67.6042133678519 | etot = -33.5644508255706 +881000 ekin = 16.8080553843206 | erot = 17.2784522473064 | epot = -67.6509584556495 | etot = -33.5644508240226 +882000 ekin = 16.9100399156744 | erot = 17.1190222525855 | epot = -67.5935129898763 | etot = -33.5644508216164 +883000 ekin = 16.9925722017344 | erot = 16.9073416710475 | epot = -67.4643646914728 | etot = -33.5644508186909 +884000 ekin = 17.0687034106809 | erot = 16.6704808404549 | epot = -67.3036350669103 | etot = -33.5644508157744 +885000 ekin = 17.1519974231529 | erot = 16.4352378856248 | epot = -67.1516861222243 | etot = -33.5644508134466 +886000 ekin = 17.2529390407585 | erot = 16.2234313547558 | epot = -67.0408212076545 | etot = -33.5644508121402 +887000 ekin = 17.3762921647762 | erot = 16.0482363412789 | epot = -66.9889793180409 | etot = -33.5644508119859 +888000 ekin = 17.520362098505 | erot = 15.9127130226943 | epot = -66.9975259340197 | etot = -33.5644508128205 +889000 ekin = 17.6781644467692 | erot = 15.8105908148255 | epot = -67.053206075905 | etot = -33.5644508143103 +890000 ekin = 17.8397117367786 | erot = 15.7285450848103 | epot = -67.1327076370755 | etot = -33.5644508154865 +891000 ekin = 17.9946822418325 | erot = 15.6526652214473 | epot = -67.2117982809621 | etot = -33.5644508176823 +892000 ekin = 18.1331274177217 | erot = 15.563184660984 | epot = -67.2607628981432 | etot = -33.5644508194375 +893000 ekin = 18.2472194998205 | erot = 15.4391901295465 | epot = -67.2508604500035 | etot = -33.5644508206365 +894000 ekin = 18.3321686671843 | erot = 15.2648175339455 | epot = -67.1614370222908 | etot = -33.564450821161 +895000 ekin = 18.3862908814765 | erot = 15.0310128841995 | epot = -66.9817545866243 | etot = -33.5644508209484 +896000 ekin = 18.4109116210726 | erot = 14.7366844097439 | epot = -66.7120468508501 | etot = -33.5644508200336 +897000 ekin = 18.4100490066795 | erot = 14.3885926448155 | epot = -66.3630924700693 | etot = -33.5644508185744 +898000 ekin = 18.3898281685202 | erot = 13.9998000563491 | epot = -65.9540790416773 | etot = -33.5644508168081 +899000 ekin = 18.3577139299705 | erot = 13.5871378088075 | epot = -65.509302553754 | etot = -33.564450814976 +900000 ekin = 18.3217786311141 | erot = 13.1685630404219 | epot = -65.054792484781 | etot = -33.5644508132449 +901000 ekin = 18.2902589942974 | erot = 12.7612484276711 | epot = -64.6159582336337 | etot = -33.5644508116652 +902000 ekin = 18.2715810710039 | erot = 12.3808553804282 | epot = -64.2168872615955 | etot = -33.5644508101635 +903000 ekin = 18.2748902577742 | erot = 12.04197991098 | epot = -63.8813209773376 | etot = -33.5644508085834 +904000 ekin = 18.3109460803817 | erot = 11.7594273506552 | epot = -63.6348242377774 | etot = -33.5644508067406 +905000 ekin = 18.393092548532 | erot = 11.5498594838196 | epot = -63.507402836842 | etot = -33.5644508044905 +906000 ekin = 18.5347341805732 | erot = 11.4295673220289 | epot = -63.5287523075689 | etot = -33.5644508049669 +907000 ekin = 18.7414362397562 | erot = 11.4045037441698 | epot = -63.7103907883216 | etot = -33.5644508043955 +908000 ekin = 19.01948896505 | erot = 11.4807236741048 | epot = -64.064663443761 | etot = -33.5644508046062 +909000 ekin = 19.370061418707 | erot = 11.6589605869467 | epot = -64.5934728113217 | etot = -33.5644508056681 +910000 ekin = 19.788210520863 | erot = 11.9333322638151 | epot = -65.2859935919935 | etot = -33.5644508073154 +911000 ekin = 20.2647618396155 | erot = 12.2921701370539 | epot = -66.1213827858005 | etot = -33.5644508091311 +912000 ekin = 20.7894338917871 | erot = 12.7195983389508 | epot = -67.0734830412077 | etot = -33.5644508104698 +913000 ekin = 21.3541857291101 | erot = 13.1939380946156 | epot = -68.1125746374356 | etot = -33.5644508137099 +914000 ekin = 21.9410171487178 | erot = 13.6876167577927 | epot = -69.1930847244104 | etot = -33.5644508179 +915000 ekin = 22.518884629029 | erot = 14.1693256816077 | epot = -70.252661133485 | etot = -33.5644508228483 +916000 ekin = 23.0495496122886 | erot = 14.6035757293001 | epot = -71.2175761703539 | etot = -33.5644508287652 +917000 ekin = 23.4897289756407 | erot = 14.9539952399446 | epot = -72.0081750488837 | etot = -33.5644508332984 +918000 ekin = 23.793918530387 | erot = 15.1976473317576 | epot = -72.5560167461632 | etot = -33.5644508840185 +919000 ekin = 23.6168045559219 | erot = 15.3655091451681 | epot = -72.546764543126 | etot = -33.564450842036 +920000 ekin = 23.1655316155466 | erot = 15.5814764778541 | epot = -72.3114589043119 | etot = -33.5644508109111 +921000 ekin = 22.8561009763955 | erot = 15.8041631554327 | epot = -72.2247149918464 | etot = -33.5644508600183 +922000 ekin = 22.4406172099256 | erot = 15.7102388759533 | epot = -71.7153069240717 | etot = -33.5644508381928 +923000 ekin = 21.8145072543786 | erot = 15.4204628569532 | epot = -70.7994209415843 | etot = -33.5644508302526 +924000 ekin = 21.0897106221477 | erot = 15.1252102346463 | epot = -69.7793716761032 | etot = -33.5644508193092 +925000 ekin = 20.3778961154116 | erot = 14.8990596223701 | epot = -68.8414065460385 | etot = -33.5644508082568 +926000 ekin = 19.7497733196884 | erot = 14.7841436172023 | epot = -68.0983677423196 | etot = -33.5644508054289 +927000 ekin = 19.2202389486492 | erot = 14.8057849928954 | epot = -67.5904747440152 | etot = -33.5644508024706 +928000 ekin = 18.8098178378655 | erot = 14.9862994179362 | epot = -67.3605680557094 | etot = -33.5644507999077 +929000 ekin = 18.5263530330417 | erot = 15.3189513447801 | epot = -67.4097551952486 | etot = -33.5644508174268 +930000 ekin = 18.3031582479208 | erot = 15.7144845870462 | epot = -67.5820936630876 | etot = -33.5644508281205 +931000 ekin = 18.0528353461445 | erot = 16.0920981649876 | epot = -67.7093843479757 | etot = -33.5644508368436 +932000 ekin = 17.7015072487275 | erot = 16.3874716161786 | epot = -67.6534297061045 | etot = -33.5644508411985 +933000 ekin = 17.211575779812 | erot = 16.5716045845824 | epot = -67.3476312032304 | etot = -33.5644508388361 +934000 ekin = 16.5514003367762 | erot = 16.6395832467501 | epot = -66.7554344853522 | etot = -33.564450901826 +935000 ekin = 15.4338979248173 | erot = 16.4795973814032 | epot = -65.4779461395113 | etot = -33.5644508332907 +936000 ekin = 14.2992444440305 | erot = 16.4524645769609 | epot = -64.3161598028593 | etot = -33.564450781868 +937000 ekin = 13.594877389297 | erot = 16.8307081817066 | epot = -63.9900363826699 | etot = -33.5644508116663 +938000 ekin = 13.1600926819737 | erot = 17.3617572865251 | epot = -64.0863008414443 | etot = -33.5644508729455 +939000 ekin = 12.6302856042602 | erot = 17.6616475412764 | epot = -63.8563839351059 | etot = -33.5644507895693 +940000 ekin = 12.1844103621837 | erot = 17.9750890379595 | epot = -63.7239501902423 | etot = -33.5644507900991 +941000 ekin = 11.8736812724101 | erot = 18.3544207840917 | epot = -63.79255284895 | etot = -33.5644507924482 +942000 ekin = 11.6856910034444 | erot = 18.7737996951239 | epot = -64.0239414943836 | etot = -33.5644507958152 +943000 ekin = 11.5993719863631 | erot = 19.1997647301752 | epot = -64.3635875159553 | etot = -33.564450799417 +944000 ekin = 11.5911163869142 | erot = 19.5969000490703 | epot = -64.7524672386315 | etot = -33.564450802647 +945000 ekin = 11.639459484541 | erot = 19.9326030898694 | epot = -65.1365133795222 | etot = -33.5644508051117 +946000 ekin = 11.7278293567757 | erot = 20.1807231909362 | epot = -65.4730033543077 | etot = -33.5644508065958 +947000 ekin = 11.8456010821895 | erot = 20.324153790967 | epot = -65.7342056801685 | etot = -33.5644508070121 +948000 ekin = 11.9879925809402 | erot = 20.3564922792948 | epot = -65.9089356666417 | etot = -33.5644508064067 +949000 ekin = 12.1551997602243 | erot = 20.2822909293999 | epot = -66.0019414945905 | etot = -33.5644508049663 +950000 ekin = 12.3510408470325 | erot = 20.115659623218 | epot = -66.0311512732532 | etot = -33.5644508030028 +951000 ekin = 12.5812930222758 | erot = 19.8773156844474 | epot = -66.0230595076182 | etot = -33.5644508008949 +952000 ekin = 12.8471183866925 | erot = 19.5848425912166 | epot = -65.9964117794652 | etot = -33.564450801556 +953000 ekin = 13.1479143636503 | erot = 19.2558560502527 | epot = -65.9682212137687 | etot = -33.5644507998657 +954000 ekin = 13.4859606885364 | erot = 18.9116614121342 | epot = -65.9620728994014 | etot = -33.5644507987308 +955000 ekin = 13.8607396756392 | erot = 18.5688220964155 | epot = -65.994012570258 | etot = -33.5644507982032 +956000 ekin = 14.2684790715045 | erot = 18.23867671937 | epot = -66.0716065890947 | etot = -33.5644507982202 +957000 ekin = 14.7022261388303 | erot = 17.9280212141735 | epot = -66.1946981516521 | etot = -33.5644507986483 +958000 ekin = 15.1523556915809 | erot = 17.6404102051721 | epot = -66.3572166960802 | etot = -33.5644507993272 +959000 ekin = 15.6074014520696 | erot = 17.3776018825342 | epot = -66.5494541347015 | etot = -33.5644508000977 +960000 ekin = 16.055105520303 | erot = 17.1408213598753 | epot = -66.760377680976 | etot = -33.5644508007977 +961000 ekin = 16.4838195085816 | erot = 16.9315995207268 | epot = -66.979869830664 | etot = -33.5644508013556 +962000 ekin = 16.8831178333153 | erot = 16.752450807508 | epot = -67.2000194425075 | etot = -33.5644508016842 +963000 ekin = 17.2446402437768 | erot = 16.6070593136442 | epot = -67.4161503591765 | etot = -33.5644508017555 +964000 ekin = 17.562694424349 | erot = 16.5001400875647 | epot = -67.6272853134984 | etot = -33.5644508015847 +965000 ekin = 17.8343164168747 | erot = 16.437096040881 | epot = -67.8358632589921 | etot = -33.5644508012364 +966000 ekin = 18.0588818068295 | erot = 16.4234839575503 | epot = -68.0468165651874 | etot = -33.5644508008075 +967000 ekin = 18.2373393703384 | erot = 16.4643418733569 | epot = -68.2661320441123 | etot = -33.5644508004171 +968000 ekin = 18.3712253513644 | erot = 16.5634469194537 | epot = -68.4991230710021 | etot = -33.5644508001841 +969000 ekin = 18.4616731850683 | erot = 16.7225928803125 | epot = -68.7487168655807 | etot = -33.5644508001999 +970000 ekin = 18.5086424153895 | erot = 16.9409874348876 | epot = -69.0140806508028 | etot = -33.5644508005257 +971000 ekin = 18.5105217612239 | erot = 17.214832239555 | epot = -69.2898048019491 | etot = -33.5644508011701 +972000 ekin = 18.4641879343137 | erot = 17.5371342494854 | epot = -69.5657729859032 | etot = -33.5644508021041 +973000 ekin = 18.3654968233623 | erot = 17.8977436725043 | epot = -69.8276912991286 | etot = -33.5644508032619 +974000 ekin = 18.2101154507905 | erot = 18.2835968621238 | epot = -70.0581631174661 | etot = -33.5644508045518 +975000 ekin = 17.9945660461061 | erot = 18.679151597941 | epot = -70.2381684499127 | etot = -33.5644508058656 +976000 ekin = 17.717330563609 | erot = 19.0670257232443 | epot = -70.3488070939419 | etot = -33.5644508070885 +977000 ekin = 17.3798453528906 | erot = 19.4288693817331 | epot = -70.3731655427282 | etot = -33.5644508081045 +978000 ekin = 16.9872047031722 | erot = 19.7465105573489 | epot = -70.2981660693277 | etot = -33.5644508088066 +979000 ekin = 16.5484157018381 | erot = 20.0033999874178 | epot = -70.116266498357 | etot = -33.5644508091011 +980000 ekin = 16.0760394950274 | erot = 20.1863036686509 | epot = -69.8267939695453 | etot = -33.5644508058671 +981000 ekin = 15.5958799597593 | erot = 20.2892058513337 | epot = -69.4495366177224 | etot = -33.5644508066295 +982000 ekin = 15.0884229586249 | erot = 20.3042918160036 | epot = -68.9571656249607 | etot = -33.5644508503322 +983000 ekin = 14.6278059338707 | erot = 20.1974254855586 | epot = -68.3896822274588 | etot = -33.5644508080295 +984000 ekin = 14.485718093269 | erot = 20.0570073304459 | epot = -68.1071762944406 | etot = -33.5644508707257 +985000 ekin = 14.2080885116351 | erot = 19.9192764069441 | epot = -67.6918157209786 | etot = -33.5644508023994 +986000 ekin = 13.9758845112991 | erot = 19.8429646049279 | epot = -67.3832999162394 | etot = -33.5644508000123 +987000 ekin = 13.8444879807334 | erot = 19.8435555011179 | epot = -67.2524942889555 | etot = -33.5644508071042 +988000 ekin = 13.7899576039149 | erot = 19.876553633637 | epot = -67.2309620426443 | etot = -33.5644508050923 +989000 ekin = 13.7826987903072 | erot = 19.9896360515821 | epot = -67.3367856483026 | etot = -33.5644508064133 +990000 ekin = 13.8064598100946 | erot = 20.1866383843989 | epot = -67.5575490030266 | etot = -33.5644508085331 +991000 ekin = 13.8444762357552 | erot = 20.455356874306 | epot = -67.8642839209134 | etot = -33.5644508108522 +992000 ekin = 13.8831356664543 | erot = 20.7777559193191 | epot = -68.2253423984327 | etot = -33.5644508126593 +993000 ekin = 13.9170731932667 | erot = 21.1354076794003 | epot = -68.6169316860712 | etot = -33.5644508134042 +994000 ekin = 13.9526839919551 | erot = 21.5142214723578 | epot = -69.0313562771973 | etot = -33.5644508128844 +995000 ekin = 14.0087177033998 | erot = 21.9069609499345 | epot = -69.4801294647094 | etot = -33.5644508113751 +996000 ekin = 14.1134297061039 | erot = 22.3130050958893 | epot = -69.9908856111372 | etot = -33.564450809144 +997000 ekin = 14.3000196986382 | erot = 22.73642078599 | epot = -70.6008912914758 | etot = -33.5644508068476 +998000 ekin = 14.6010980818731 | erot = 23.1830420697638 | epot = -71.3485909566375 | etot = -33.5644508050006 +999000 ekin = 15.04273129669 | erot = 23.6573925697404 | epot = -72.2645746768899 | etot = -33.5644508104595 +1000000 ekin = 15.6136601549948 | erot = 24.1382005377538 | epot = -73.31631150618 | etot = -33.5644508134314 + 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160018 39304000 +Loop time of 15.1991 on 4 procs for 1000000 steps with 16 atoms + +Performance: 96.978 ns/day, 0.247 hours/ns, 65793.330 timesteps/s, 1.053 Matom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5 | 7.3219 | 8.7863 | 57.6 | 48.17 +Bond | 0.16729 | 0.27802 | 0.36232 | 13.4 | 1.83 +Neigh | 0.004996 | 0.0050565 | 0.005082 | 0.0 | 0.03 +Comm | 4.2246 | 5.7942 | 8.2783 | 66.3 | 38.12 +Output | 0.065594 | 0.07006 | 0.079338 | 2.1 | 0.46 +Modify | 0.59597 | 0.6588 | 0.74343 | 7.9 | 4.33 +Other | | 1.071 | | | 7.05 + +Nlocal: 4 ave 4 max 4 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 12 ave 12 max 12 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 26.75 ave 47 max 9 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 107 +Ave neighs/atom = 6.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 1000 +Dangerous builds = 0 +System init for write_data ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:15 From 3b091c0bd44c1aa9bede54004e8ec361dee65fa5 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 21 May 2024 19:35:04 -0400 Subject: [PATCH 122/258] type label support for dump xyz --- doc/src/dump.rst | 5 +++-- doc/src/dump_modify.rst | 14 +++++++++++--- src/dump_xyz.cpp | 27 +++++++++++++++++++++++++++ src/label_map.h | 1 + 4 files changed, 42 insertions(+), 5 deletions(-) diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 2e61ad9921..9f2be8c129 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -470,8 +470,9 @@ followed by one line per atom with the atom type and the :math:`x`-, :math:`y`-, and :math:`z`-coordinate of that atom. You can use the :doc:`dump_modify element ` option to change the output from using the (numerical) atom type to an element name (or some other -label). This will help many visualization programs to guess bonds and -colors. +label). This option will help many visualization programs to guess bonds +and colors. You can use the :doc:`dump_modify types labels ` +option to replace numeric atom types with :doc:`type labels `. .. versionadded:: 22Dec2022 diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst index a9b71a98e2..79fdf2cc3e 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -17,7 +17,7 @@ Syntax * one or more keyword/value pairs may be appended * these keywords apply to various dump styles -* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *triclinic/general* or *units* or *unwrap* +* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *triclinic/general* or *types* or *units* or *unwrap* .. parsed-literal:: @@ -81,6 +81,7 @@ Syntax these 3 args can be replaced by the word "none" to turn off thresholding *time* arg = *yes* or *no* *triclinic/general* arg = *yes* or *no* + *types* value = *numeric* or *labels* *units* arg = *yes* or *no* *unwrap* arg = *yes* or *no* @@ -849,6 +850,13 @@ The default setting is *no*\ . ---------- +The *types* keyword applies only to the dump xyz style. If this keyword is +used with a value of *numeric*, then numeric atom types are printed in the +xyz file (default). If the value *labels* is specified, then +:doc:`type labels ` are printed for atom types. + +---------- + The *triclinic/general* keyword only applies to the dump *atom* and *custom* styles. It can only be used with a value of *yes* if the simulation box was created as a general triclinic box. See the @@ -960,11 +968,11 @@ The option defaults are * sort = id for dump styles *dcd*, *xtc*, and *xyz* * thresh = none * time = no -* triclinic/general no +* triclinic/general = no +* types = numeric * units = no * unwrap = no * compression_level = 9 (gz variants) * compression_level = 0 (zstd variants) * checksum = yes (zstd variants) - diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index f7ab77b2bf..c424a98feb 100644 --- a/src/dump_xyz.cpp +++ b/src/dump_xyz.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "error.h" +#include "label_map.h" #include "memory.h" #include "update.h" @@ -122,6 +123,32 @@ int DumpXYZ::modify_param(int narg, char **arg) return ntypes+1; } + if (strcmp(arg[0],"types") == 0) { + if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); + if (strcmp(arg[1],"numeric") == 0) { + return 2; + } else if (strcmp(arg[1],"labels") == 0) { + if (!atom->labelmapflag) + error->all(FLERR, "Label map must be defined when using 'types labels'"); + } else error->all(FLERR, "Illegal option for dump_modify 'types' keyword"); + + + if (typenames) { + for (int i = 1; i <= ntypes; i++) + delete [] typenames[i]; + + delete [] typenames; + typenames = nullptr; + } + + typenames = new char*[ntypes+1]; + for (int itype = 1; itype <= ntypes; itype++) { + typenames[itype] = utils::strdup(atom->lmap->typelabel[itype-1]); + } + + return 2; + } + return 0; } diff --git a/src/label_map.h b/src/label_map.h index a96fcc255c..0dfc42c9b5 100644 --- a/src/label_map.h +++ b/src/label_map.h @@ -22,6 +22,7 @@ namespace LAMMPS_NS { class LabelMap : protected Pointers { friend class AtomVec; + friend class DumpXYZ; friend class ReadData; public: From d42b8ebb6c689f33e9b2133d9f4ce6f4ad04b896 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 21 May 2024 19:40:28 -0400 Subject: [PATCH 123/258] make use of new dump_modify in examples --- examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt | 1 + examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized | 1 + examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized | 1 + .../tiny_nylon/in.tiny_nylon.stabilized_variable_probability | 1 + examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized | 1 + .../reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized | 1 + 6 files changed, 6 insertions(+) diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt index 635b2c9750..fb0324cabe 100644 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt @@ -38,6 +38,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 100 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & diff --git a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized index 7e0350cdb0..4c23143474 100644 --- a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized +++ b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized @@ -35,6 +35,7 @@ molecule mol6 rxn2_stp2_post.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix rxns all bond/react stabilization yes statted_grp .03 & react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized index 853bc45f1e..60d33aa351 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized @@ -39,6 +39,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability index f3c32f3cbd..770f4fc3b1 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -43,6 +43,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 & diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized index e5cbaaaf86..4ade3f8b99 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized @@ -40,6 +40,7 @@ molecule mol4 rxn1_stp2_reacted.molecule_template thermo 50 # dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels fix myrxns all bond/react stabilization no & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized index 230998fcd3..34346d9ef7 100644 --- a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized +++ b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized @@ -41,6 +41,7 @@ molecule mol6 chain_chain_reacted.molecule_template thermo 100 # dump 1 all xyz 5 test_vis.xyz +# dump_modify 1 types labels fix rxn1 all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0 3.0 mol1 mol2 2styrene_map stabilize_steps 100 & From 749e259294274670637677869fa17dae711a6240 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 22 May 2024 14:15:48 +0100 Subject: [PATCH 124/258] Moved test script --- examples/PACKAGES/cgdna/examples/{lj_units => }/test.sh | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename examples/PACKAGES/cgdna/examples/{lj_units => }/test.sh (100%) diff --git a/examples/PACKAGES/cgdna/examples/lj_units/test.sh b/examples/PACKAGES/cgdna/examples/test.sh similarity index 100% rename from examples/PACKAGES/cgdna/examples/lj_units/test.sh rename to examples/PACKAGES/cgdna/examples/test.sh From 938d1178905aa3ea9068e9f7e39becfc3f017d78 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 22 May 2024 15:53:09 +0100 Subject: [PATCH 125/258] Updated tests to contain full stdout --- ...uplex1.g++.1 => log.22May24.duplex1.g++.1} | 109 ++++++++-- ...uplex1.g++.4 => log.22May24.duplex1.g++.4} | 109 ++++++++-- ...uplex1.g++.1 => log.22May24.duplex2.g++.1} | 111 ++++++++-- ...uplex1.g++.4 => log.22May24.duplex2.g++.4} | 111 ++++++++-- ....dsring.g++.1 => log.22May24.dsring.g++.1} | 115 ++++++++-- ....dsring.g++.4 => log.22May24.dsring.g++.4} | 115 ++++++++-- ...uplex1.g++.1 => log.22May24.duplex1.g++.1} | 115 ++++++++-- ...uplex1.g++.4 => log.22May24.duplex1.g++.4} | 115 ++++++++-- ...uplex2.g++.1 => log.22May24.duplex2.g++.1} | 117 ++++++++-- ...uplex2.g++.4 => log.22May24.duplex2.g++.4} | 117 ++++++++-- ...uplex3.g++.1 => log.22May24.duplex3.g++.1} | 115 ++++++++-- ...uplex3.g++.4 => log.22May24.duplex3.g++.4} | 115 ++++++++-- ....g++.1 => log.22May24.duplex4.4type.g++.1} | 163 ++++++++++++-- ....g++.4 => log.22May24.duplex4.4type.g++.4} | 163 ++++++++++++-- ....g++.1 => log.22May24.duplex4.8type.g++.1} | 205 ++++++++++++++++-- ....g++.4 => log.22May24.duplex4.8type.g++.4} | 205 ++++++++++++++++-- ...uplex2.g++.1 => log.22May24.duplex2.g++.1} | 116 ++++++++-- ...uplex2.g++.4 => log.22May24.duplex2.g++.4} | 116 ++++++++-- examples/PACKAGES/cgdna/examples/test.sh | 4 +- 19 files changed, 1978 insertions(+), 358 deletions(-) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/{log.19May24.duplex1.g++.1 => log.22May24.duplex1.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/{log.19May24.duplex1.g++.4 => log.22May24.duplex1.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/{log.19May24.duplex1.g++.1 => log.22May24.duplex2.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/{log.19May24.duplex1.g++.4 => log.22May24.duplex2.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/{log.19May24.dsring.g++.1 => log.22May24.dsring.g++.1} (76%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/{log.19May24.dsring.g++.4 => log.22May24.dsring.g++.4} (76%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/{log.19May24.duplex1.g++.1 => log.22May24.duplex1.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/{log.19May24.duplex1.g++.4 => log.22May24.duplex1.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/{log.19May24.duplex2.g++.1 => log.22May24.duplex2.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/{log.19May24.duplex2.g++.4 => log.22May24.duplex2.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/{log.19May24.duplex3.g++.1 => log.22May24.duplex3.g++.1} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/{log.19May24.duplex3.g++.4 => log.22May24.duplex3.g++.4} (96%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/{log.19May24.duplex4.4type.g++.1 => log.22May24.duplex4.4type.g++.1} (93%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/{log.19May24.duplex4.4type.g++.4 => log.22May24.duplex4.4type.g++.4} (93%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/{log.19May24.duplex4.8type.g++.1 => log.22May24.duplex4.8type.g++.1} (90%) rename examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/{log.19May24.duplex4.8type.g++.4 => log.22May24.duplex4.8type.g++.4} (90%) rename examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/{log.19May24.duplex2.g++.1 => log.22May24.duplex2.g++.1} (95%) rename examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/{log.19May24.duplex2.g++.4 => log.22May24.duplex2.g++.4} (95%) diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.1 index 2b84f7c3ac..a8cb9b5d68 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.1 @@ -1,6 +1,27 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +44,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 315.8376 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +65,47 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -63,10 +134,6 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587949 | etot = -54.4567170072638 Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1072,21 +1139,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes 999000 ekin = 9.43365149698941 | erot = 9.73053828894017 | epot = -73.6209070698904 | etot = -54.4567172839608 1000000 ekin = 9.45092723111945 | erot = 9.62486149925983 | epot = -73.532506015067 | etot = -54.4567172846877 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 -Loop time of 9.76856 on 1 procs for 1000000 steps with 10 atoms +Loop time of 16.8981 on 1 procs for 1000000 steps with 10 atoms -Performance: 150.891 ns/day, 0.159 hours/ns, 102369.234 timesteps/s, 1.024 Matom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 87.228 ns/day, 0.275 hours/ns, 59178.314 timesteps/s, 591.783 katom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.5788 | 7.5788 | 7.5788 | 0.0 | 77.58 -Bond | 0.42182 | 0.42182 | 0.42182 | 0.0 | 4.32 -Neigh | 0.012447 | 0.012447 | 0.012447 | 0.0 | 0.13 -Comm | 0.24821 | 0.24821 | 0.24821 | 0.0 | 2.54 -Output | 0.10868 | 0.10868 | 0.10868 | 0.0 | 1.11 -Modify | 1.1076 | 1.1076 | 1.1076 | 0.0 | 11.34 -Other | | 0.291 | | | 2.98 +Pair | 13.505 | 13.505 | 13.505 | 0.0 | 79.92 +Bond | 0.61276 | 0.61276 | 0.61276 | 0.0 | 3.63 +Neigh | 0.038787 | 0.038787 | 0.038787 | 0.0 | 0.23 +Comm | 0.46975 | 0.46975 | 0.46975 | 0.0 | 2.78 +Output | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.76 +Modify | 1.6798 | 1.6798 | 1.6798 | 0.0 | 9.94 +Other | | 0.4627 | | | 2.74 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1100,6 +1167,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:09 +#write_restart last_config.${number}.* +Total wall time: 0:00:16 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.4 index b5766accaf..929e921b16 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.19May24.duplex1.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex1/log.22May24.duplex1.g++.4 @@ -1,6 +1,27 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +44,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.011 seconds + +set atom * mass 315.8376 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +65,47 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -63,10 +134,6 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -77.8453746587951 | etot = -54.456717007264 Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1072,21 +1139,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.11 | 7.116 Mbytes 999000 ekin = 9.43365149694049 | erot = 9.73053828900897 | epot = -73.620907069925 | etot = -54.4567172839756 1000000 ekin = 9.45092723106241 | erot = 9.62486149933323 | epot = -73.5325060150984 | etot = -54.4567172847028 1000000 352.2878 -75.545604 2.0130979 -64.081579 -0.0098473389 39304000 -Loop time of 10.0925 on 4 procs for 1000000 steps with 10 atoms +Loop time of 16.7951 on 4 procs for 1000000 steps with 10 atoms -Performance: 146.047 ns/day, 0.164 hours/ns, 99083.127 timesteps/s, 990.831 katom-step/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 87.763 ns/day, 0.273 hours/ns, 59541.025 timesteps/s, 595.410 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.3362 | 4.003 | 5.7128 | 49.6 | 39.66 -Bond | 0.12031 | 0.17704 | 0.23635 | 10.9 | 1.75 -Neigh | 0.00676 | 0.006813 | 0.006854 | 0.0 | 0.07 -Comm | 2.2652 | 4.2367 | 5.0428 | 55.8 | 41.98 -Output | 0.062416 | 0.073606 | 0.1045 | 6.6 | 0.73 -Modify | 0.36934 | 0.44375 | 0.5325 | 11.1 | 4.40 -Other | | 1.152 | | | 11.41 +Pair | 5.5941 | 6.7707 | 9.5516 | 62.7 | 40.31 +Bond | 0.2092 | 0.2872 | 0.38189 | 13.0 | 1.71 +Neigh | 0.018433 | 0.018502 | 0.018552 | 0.0 | 0.11 +Comm | 3.8835 | 7.1053 | 8.5337 | 70.8 | 42.31 +Output | 0.073525 | 0.077664 | 0.085514 | 1.7 | 0.46 +Modify | 0.58013 | 0.70982 | 0.8931 | 15.7 | 4.23 +Other | | 1.826 | | | 10.87 Nlocal: 2.5 ave 4 max 1 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1100,6 +1167,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:10 +#write_restart last_config.${number}.* +Total wall time: 0:00:16 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.1 index caee1b298f..8254a5535a 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.1 @@ -1,6 +1,27 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +44,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.010 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +65,49 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -63,10 +136,6 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1072,21 +1141,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 Mbytes 999000 ekin = 18.7341404690777 | erot = 19.3234540065288 | epot = -128.842851529638 | etot = -90.7852570540318 1000000 ekin = 18.6583620145008 | erot = 16.6848586754118 | epot = -128.346967556883 | etot = -93.0037468669704 1000000 417.29959 -129.94144 1.5944718 -109.68861 0.062656806 39304000 -Loop time of 22.0444 on 1 procs for 1000000 steps with 16 atoms +Loop time of 34.4889 on 1 procs for 1000000 steps with 16 atoms -Performance: 66.864 ns/day, 0.359 hours/ns, 45363.046 timesteps/s, 725.809 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 42.738 ns/day, 0.562 hours/ns, 28994.847 timesteps/s, 463.918 katom-step/s +99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 17.105 | 17.105 | 17.105 | 0.0 | 77.59 -Bond | 0.67238 | 0.67238 | 0.67238 | 0.0 | 3.05 -Neigh | 0.016373 | 0.016373 | 0.016373 | 0.0 | 0.07 -Comm | 0.29298 | 0.29298 | 0.29298 | 0.0 | 1.33 -Output | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.57 -Modify | 3.5001 | 3.5001 | 3.5001 | 0.0 | 15.88 -Other | | 0.3318 | | | 1.51 +Pair | 27.385 | 27.385 | 27.385 | 0.0 | 79.40 +Bond | 0.89821 | 0.89821 | 0.89821 | 0.0 | 2.60 +Neigh | 0.043138 | 0.043138 | 0.043138 | 0.0 | 0.13 +Comm | 0.47566 | 0.47566 | 0.47566 | 0.0 | 1.38 +Output | 0.20876 | 0.20876 | 0.20876 | 0.0 | 0.61 +Modify | 5.0059 | 5.0059 | 5.0059 | 0.0 | 14.51 +Other | | 0.4721 | | | 1.37 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1100,6 +1169,10 @@ Ave neighs/atom = 6.5625 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:22 +#write_restart last_config.${number}.* +Total wall time: 0:00:34 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.4 index 206baf6975..2397997895 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.19May24.duplex1.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/duplex2/log.22May24.duplex2.g++.4 @@ -1,6 +1,27 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +44,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.013 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 11.92337812042065 2.1295 6.409795 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +65,49 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 300 8.01727944817084 0.005279604 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna/hbond seqav 6.42073911784652 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2 -0.65 2 -0.65 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -63,10 +136,6 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -131.137679785989 | etot = -98.3191045555159 Per MPI rank memory allocation (min/avg/max) = 7.232 | 7.264 | 7.344 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1072,21 +1141,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.232 | 7.264 | 7.344 Mbytes 999000 ekin = 17.0511128282761 | erot = 11.8922913066054 | epot = -130.533301683943 | etot = -101.589897549061 1000000 ekin = 16.4176868113516 | erot = 10.505891115617 | epot = -130.086633390017 | etot = -103.163055463049 1000000 367.18625 -134.96443 4.8777959 -113.66895 -0.029625089 39304000 -Loop time of 17.8373 on 4 procs for 1000000 steps with 16 atoms +Loop time of 26.4037 on 4 procs for 1000000 steps with 16 atoms -Performance: 82.635 ns/day, 0.290 hours/ns, 56062.259 timesteps/s, 896.996 katom-step/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 55.825 ns/day, 0.430 hours/ns, 37873.477 timesteps/s, 605.976 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.4709 | 7.3456 | 10.788 | 75.7 | 41.18 -Bond | 0.25222 | 0.29369 | 0.34982 | 7.2 | 1.65 -Neigh | 0.009763 | 0.0099055 | 0.010039 | 0.1 | 0.06 -Comm | 3.6693 | 7.3401 | 9.3552 | 81.3 | 41.15 -Output | 0.074481 | 0.079893 | 0.09183 | 2.5 | 0.45 -Modify | 1.0375 | 1.2928 | 1.4979 | 18.1 | 7.25 -Other | | 1.475 | | | 8.27 +Pair | 8.0347 | 10.957 | 16.143 | 93.9 | 41.50 +Bond | 0.3256 | 0.38079 | 0.42679 | 6.8 | 1.44 +Neigh | 0.021142 | 0.021313 | 0.021466 | 0.1 | 0.08 +Comm | 5.5113 | 11.003 | 14.141 | 100.0 | 41.67 +Output | 0.091898 | 0.097995 | 0.11134 | 2.5 | 0.37 +Modify | 1.3872 | 1.6961 | 1.9792 | 21.0 | 6.42 +Other | | 2.247 | | | 8.51 Nlocal: 4 ave 6 max 2 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1100,6 +1169,10 @@ Ave neighs/atom = 6.5625 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:17 +#write_restart last_config.${number}.* +Total wall time: 0:00:26 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.1 similarity index 76% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.1 index bfc6e85a5a..e605409b1f 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring Reading data file ... orthogonal box = (0 0 0) to (851 851 851) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.012 seconds + +set atom * mass 315.8376 Setting atom values ... 148 settings made for mass + +group all type 1 4 148 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.5.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 100000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 Per MPI rank memory allocation (min/avg/max) = 7.806 | 7.806 | 7.806 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -178,21 +249,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.806 | 7.806 | 7.806 Mbytes 99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 100000 ekin = 138.392477025647 | erot = 134.944608034508 | epot = -1351.10434250636 | etot = -1077.76725744621 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 -Loop time of 54.6153 on 1 procs for 100000 steps with 148 atoms +Loop time of 85.2132 on 1 procs for 100000 steps with 148 atoms -Performance: 2.699 ns/day, 8.893 hours/ns, 1830.989 timesteps/s, 270.986 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 1.730 ns/day, 13.875 hours/ns, 1173.528 timesteps/s, 173.682 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 52.073 | 52.073 | 52.073 | 0.0 | 95.35 -Bond | 0.74079 | 0.74079 | 0.74079 | 0.0 | 1.36 -Neigh | 0.010107 | 0.010107 | 0.010107 | 0.0 | 0.02 -Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.07 -Output | 0.097636 | 0.097636 | 0.097636 | 0.0 | 0.18 -Modify | 1.5841 | 1.5841 | 1.5841 | 0.0 | 2.90 -Other | | 0.06901 | | | 0.13 +Pair | 81.71 | 81.71 | 81.71 | 0.0 | 95.89 +Bond | 1.103 | 1.103 | 1.103 | 0.0 | 1.29 +Neigh | 0.017589 | 0.017589 | 0.017589 | 0.0 | 0.02 +Comm | 0.055508 | 0.055508 | 0.055508 | 0.0 | 0.07 +Output | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.19 +Modify | 2.0369 | 2.0369 | 2.0369 | 0.0 | 2.39 +Other | | 0.132 | | | 0.15 Nlocal: 148 ave 148 max 148 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -206,6 +277,10 @@ Ave neighs/atom = 28.371622 Ave special neighs/atom = 6 Neighbor list builds = 100 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.5.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:54 +#write_restart last_config.${number}.* +Total wall time: 0:01:25 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.4 similarity index 76% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.4 index fa68fac2c2..4701412063 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.19May24.dsring.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/dsring/log.22May24.dsring.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 5 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.dsring Reading data file ... orthogonal box = (0 0 0) to (851 851 851) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.011 seconds + read_data CPU = 0.015 seconds + +set atom * mass 315.8376 Setting atom values ... 148 settings made for mass + +group all type 1 4 148 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.5.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 100000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 122.015812851425 | erot = 125.402528675609 | epot = -1325.18559882055 | etot = -1077.76725729351 Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.668 | 7.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -178,21 +249,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.668 | 7.742 Mbytes 99000 ekin = 137.752624159367 | erot = 134.99210077777 | epot = -1350.51198237554 | etot = -1077.7672574384 100000 ekin = 138.392477025646 | erot = 134.94460803451 | epot = -1351.10434250636 | etot = -1077.76725744621 100000 315.83543 -1390.6819 39.577599 -1212.7119 -0.012722464 6.1629505e+08 -Loop time of 20.8885 on 4 procs for 100000 steps with 148 atoms +Loop time of 30.2255 on 4 procs for 100000 steps with 148 atoms -Performance: 7.056 ns/day, 3.401 hours/ns, 4787.333 timesteps/s, 708.525 katom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 4.877 ns/day, 4.921 hours/ns, 3308.461 timesteps/s, 489.652 katom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.553 | 15.593 | 18.744 | 74.9 | 74.65 -Bond | 0.22099 | 0.22585 | 0.22864 | 0.6 | 1.08 -Neigh | 0.004397 | 0.0044708 | 0.004533 | 0.1 | 0.02 -Comm | 1.2201 | 4.3856 | 8.4421 | 141.8 | 21.00 -Output | 0.035571 | 0.037478 | 0.038787 | 0.7 | 0.18 -Modify | 0.45808 | 0.46752 | 0.47581 | 1.0 | 2.24 -Other | | 0.1748 | | | 0.84 +Pair | 16.766 | 22.691 | 26.962 | 89.3 | 75.07 +Bond | 0.28821 | 0.30757 | 0.32075 | 2.3 | 1.02 +Neigh | 0.008451 | 0.008527 | 0.008607 | 0.1 | 0.03 +Comm | 2.0101 | 6.3007 | 12.277 | 170.6 | 20.85 +Output | 0.051655 | 0.054646 | 0.056776 | 0.9 | 0.18 +Modify | 0.53953 | 0.56983 | 0.63795 | 5.3 | 1.89 +Other | | 0.2934 | | | 0.97 Nlocal: 37 ave 38 max 36 min Histogram: 1 0 0 0 0 2 0 0 0 1 @@ -206,6 +277,10 @@ Ave neighs/atom = 28.371622 Ave special neighs/atom = 6 Neighbor list builds = 100 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.5.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:20 +#write_restart last_config.${number}.* +Total wall time: 0:00:30 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.1 index a01079b1ec..031081bbc4 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 315.8376 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463642 | etot = -49.9334369948331 Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1149,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes 999000 ekin = 9.41957302295624 | erot = 13.2537863500049 | epot = -72.6067960815235 | etot = -49.9334367085624 1000000 ekin = 9.30950418584537 | erot = 13.3558388696135 | epot = -72.5987797643175 | etot = -49.9334367088586 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 -Loop time of 12.9786 on 1 procs for 1000000 steps with 10 atoms +Loop time of 19.3079 on 1 procs for 1000000 steps with 10 atoms -Performance: 113.570 ns/day, 0.211 hours/ns, 77050.020 timesteps/s, 770.500 katom-step/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 76.341 ns/day, 0.314 hours/ns, 51792.277 timesteps/s, 517.923 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.471 | 10.471 | 10.471 | 0.0 | 80.68 -Bond | 0.50292 | 0.50292 | 0.50292 | 0.0 | 3.88 -Neigh | 0.005498 | 0.005498 | 0.005498 | 0.0 | 0.04 -Comm | 0.29263 | 0.29263 | 0.29263 | 0.0 | 2.25 -Output | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.78 -Modify | 1.2697 | 1.2697 | 1.2697 | 0.0 | 9.78 -Other | | 0.3353 | | | 2.58 +Pair | 15.904 | 15.904 | 15.904 | 0.0 | 82.37 +Bond | 0.68326 | 0.68326 | 0.68326 | 0.0 | 3.54 +Neigh | 0.011182 | 0.011182 | 0.011182 | 0.0 | 0.06 +Comm | 0.45393 | 0.45393 | 0.45393 | 0.0 | 2.35 +Output | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.65 +Modify | 1.6705 | 1.6705 | 1.6705 | 0.0 | 8.65 +Other | | 0.459 | | | 2.38 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1177,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:12 +#write_restart last_config.${number}.* +Total wall time: 0:00:19 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.4 index f9e95ed27a..36678a7103 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.19May24.duplex1.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex1/log.22May24.duplex1.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.011 seconds + +set atom * mass 315.8376 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.1.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 6.60687273927977 | erot = 16.7817849122513 | epot = -73.3220946463646 | etot = -49.9334369948335 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1149,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes 999000 ekin = 9.4195730226422 | erot = 13.2537863498268 | epot = -72.6067960810353 | etot = -49.9334367085663 1000000 ekin = 9.30950418557169 | erot = 13.3558388695471 | epot = -72.5987797639821 | etot = -49.9334367088633 1000000 347.01619 -80.374455 7.7756755 -63.289276 0.11518501 39304000 -Loop time of 12.3789 on 4 procs for 1000000 steps with 10 atoms +Loop time of 17.7764 on 4 procs for 1000000 steps with 10 atoms -Performance: 119.072 ns/day, 0.202 hours/ns, 80782.753 timesteps/s, 807.828 katom-step/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 82.918 ns/day, 0.289 hours/ns, 56254.421 timesteps/s, 562.544 katom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.1126 | 5.281 | 7.0829 | 48.1 | 42.66 -Bond | 0.14793 | 0.22282 | 0.2978 | 11.7 | 1.80 -Neigh | 0.00393 | 0.0039655 | 0.004021 | 0.1 | 0.03 -Comm | 2.762 | 4.8726 | 6.048 | 56.9 | 39.36 -Output | 0.063777 | 0.070646 | 0.088161 | 3.8 | 0.57 -Modify | 0.44561 | 0.5346 | 0.64233 | 11.9 | 4.32 -Other | | 1.393 | | | 11.26 +Pair | 6.0475 | 7.6302 | 10.252 | 57.4 | 42.92 +Bond | 0.22588 | 0.32246 | 0.42602 | 12.9 | 1.81 +Neigh | 0.007601 | 0.007642 | 0.007702 | 0.0 | 0.04 +Comm | 3.9938 | 7.0574 | 8.7017 | 68.2 | 39.70 +Output | 0.07165 | 0.07691 | 0.088092 | 2.4 | 0.43 +Modify | 0.60223 | 0.70805 | 0.84637 | 11.9 | 3.98 +Other | | 1.974 | | | 11.10 Nlocal: 2.5 ave 3 max 2 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1177,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.1.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:12 +#write_restart last_config.${number}.* +Total wall time: 0:00:17 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.1 index c070e4eaca..a0e4dabd93 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,52 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +145,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514141 Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1151,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes 999000 ekin = 17.3864595030106 | erot = 19.031153747846 | epot = -122.410040365131 | etot = -85.9924271142742 1000000 ekin = 17.4266501863313 | erot = 15.93443523795 | epot = -121.571786609929 | etot = -88.2107011856477 1000000 389.752 -124.64554 3.0737557 -104.14514 0.13705163 39304000 -Loop time of 26.5237 on 1 procs for 1000000 steps with 16 atoms +Loop time of 40.2662 on 1 procs for 1000000 steps with 16 atoms -Performance: 55.572 ns/day, 0.432 hours/ns, 37702.162 timesteps/s, 603.235 katom-step/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 36.606 ns/day, 0.656 hours/ns, 24834.718 timesteps/s, 397.355 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 21.515 | 21.515 | 21.515 | 0.0 | 81.12 -Bond | 0.75114 | 0.75114 | 0.75114 | 0.0 | 2.83 -Neigh | 0.007053 | 0.007053 | 0.007053 | 0.0 | 0.03 -Comm | 0.28128 | 0.28128 | 0.28128 | 0.0 | 1.06 -Output | 0.13963 | 0.13963 | 0.13963 | 0.0 | 0.53 -Modify | 3.4968 | 3.4968 | 3.4968 | 0.0 | 13.18 -Other | | 0.3331 | | | 1.26 +Pair | 33.133 | 33.133 | 33.133 | 0.0 | 82.29 +Bond | 1.0208 | 1.0208 | 1.0208 | 0.0 | 2.54 +Neigh | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.04 +Comm | 0.45341 | 0.45341 | 0.45341 | 0.0 | 1.13 +Output | 0.19799 | 0.19799 | 0.19799 | 0.0 | 0.49 +Modify | 4.9747 | 4.9747 | 4.9747 | 0.0 | 12.35 +Other | | 0.4711 | | | 1.17 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1179,10 @@ Ave neighs/atom = 6.6875 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:26 +#write_restart last_config.${number}.* +Total wall time: 0:00:40 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.4 index cd89d65300..3233f455ba 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.19May24.duplex2.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex2/log.22May24.duplex2.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.011 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,52 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqav ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +145,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -125.483166681887 | etot = -92.6645914514142 Per MPI rank memory allocation (min/avg/max) = 7.569 | 7.598 | 7.682 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1151,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.569 | 7.598 | 7.682 Mbytes 999000 ekin = 16.492584210326 | erot = 13.0108008173606 | epot = -129.709400513234 | etot = -100.206015485547 1000000 ekin = 17.097105825142 | erot = 12.6179942372262 | epot = -129.692482442335 | etot = -99.977382379967 1000000 382.38165 -132.06191 2.3694293 -112.59538 0.043662828 39304000 -Loop time of 18.875 on 4 procs for 1000000 steps with 16 atoms +Loop time of 27.2476 on 4 procs for 1000000 steps with 16 atoms -Performance: 78.092 ns/day, 0.307 hours/ns, 52980.236 timesteps/s, 847.684 katom-step/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 54.096 ns/day, 0.444 hours/ns, 36700.437 timesteps/s, 587.207 katom-step/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.6389 | 9.0272 | 11.733 | 63.0 | 47.83 -Bond | 0.25991 | 0.31216 | 0.34826 | 6.1 | 1.65 -Neigh | 0.005375 | 0.0054547 | 0.005558 | 0.1 | 0.03 -Comm | 3.8623 | 6.7331 | 8.8907 | 72.9 | 35.67 -Output | 0.066898 | 0.071666 | 0.082232 | 2.3 | 0.38 -Modify | 1.173 | 1.3132 | 1.4562 | 9.6 | 6.96 -Other | | 1.412 | | | 7.48 +Pair | 9.5219 | 13.077 | 17.034 | 78.2 | 47.99 +Bond | 0.38282 | 0.43293 | 0.48144 | 5.8 | 1.59 +Neigh | 0.00956 | 0.0096418 | 0.009729 | 0.1 | 0.04 +Comm | 5.6548 | 9.754 | 12.913 | 88.2 | 35.80 +Output | 0.086221 | 0.091692 | 0.10328 | 2.2 | 0.34 +Modify | 1.4663 | 1.6512 | 1.8474 | 13.1 | 6.06 +Other | | 2.231 | | | 8.19 Nlocal: 4 ave 5 max 3 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1179,10 @@ Ave neighs/atom = 6.6875 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:18 +#write_restart last_config.${number}.* +Total wall time: 0:00:27 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.1 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.1 index d78834f085..9db73c4b2d 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 100.0278 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.3.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1149,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes 999000 ekin = 7.06575293322294 | erot = 13.1250004085097 | epot = -68.6874256472216 | etot = -48.496672305489 1000000 ekin = 6.56133020088365 | erot = 13.4950386916226 | epot = -68.5530411962168 | etot = -48.4966723037105 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 -Loop time of 11.1904 on 1 procs for 1000000 steps with 10 atoms +Loop time of 18.8316 on 1 procs for 1000000 steps with 10 atoms -Performance: 131.719 ns/day, 0.182 hours/ns, 89362.622 timesteps/s, 893.626 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 78.272 ns/day, 0.307 hours/ns, 53102.168 timesteps/s, 531.022 katom-step/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.9766 | 8.9766 | 8.9766 | 0.0 | 80.22 -Bond | 0.44821 | 0.44821 | 0.44821 | 0.0 | 4.01 -Neigh | 0.004031 | 0.004031 | 0.004031 | 0.0 | 0.04 -Comm | 0.24442 | 0.24442 | 0.24442 | 0.0 | 2.18 -Output | 0.11136 | 0.11136 | 0.11136 | 0.0 | 1.00 -Modify | 1.1158 | 1.1158 | 1.1158 | 0.0 | 9.97 -Other | | 0.29 | | | 2.59 +Pair | 15.43 | 15.43 | 15.43 | 0.0 | 81.93 +Bond | 0.69466 | 0.69466 | 0.69466 | 0.0 | 3.69 +Neigh | 0.011044 | 0.011044 | 0.011044 | 0.0 | 0.06 +Comm | 0.4431 | 0.4431 | 0.4431 | 0.0 | 2.35 +Output | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.67 +Modify | 1.6795 | 1.6795 | 1.6795 | 0.0 | 8.92 +Other | | 0.4478 | | | 2.38 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1177,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.3.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:11 +#write_restart last_config.${number}.* +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.4 similarity index 96% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.4 index a2ae24af6b..669a86a110 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.19May24.duplex3.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/duplex3/log.22May24.duplex3.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 3 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.011 seconds + +set atom * mass 100.0278 Setting atom values ... 10 settings made for mass + +group all type 1 4 10 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,50 @@ Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.3.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +143,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 7.03429942525144 | erot = 12.9873344362494 | epot = -68.5183064451292 | etot = -48.4966725836283 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1149,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.444 | 7.445 Mbytes 999000 ekin = 7.06575290471557 | erot = 13.1250004270275 | epot = -68.6874256372488 | etot = -48.4966723055057 1000000 ekin = 6.56133017801672 | erot = 13.4950387121477 | epot = -68.5530411938935 | etot = -48.4966723037291 1000000 244.5767 -69.23317 0.68012891 -61.991711 -0.012778323 39304000 -Loop time of 11.4095 on 4 procs for 1000000 steps with 10 atoms +Loop time of 18.2788 on 4 procs for 1000000 steps with 10 atoms -Performance: 129.189 ns/day, 0.186 hours/ns, 87646.083 timesteps/s, 876.461 katom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 80.639 ns/day, 0.298 hours/ns, 54708.327 timesteps/s, 547.083 katom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.9984 | 4.6915 | 6.6489 | 59.9 | 41.12 -Bond | 0.15743 | 0.20489 | 0.24566 | 8.9 | 1.80 -Neigh | 0.003395 | 0.0034335 | 0.003477 | 0.1 | 0.03 -Comm | 2.5981 | 4.8289 | 6.5413 | 64.5 | 42.32 -Output | 0.054733 | 0.058039 | 0.065343 | 1.8 | 0.51 -Modify | 0.4272 | 0.49029 | 0.54447 | 6.4 | 4.30 -Other | | 1.132 | | | 9.93 +Pair | 4.7489 | 7.413 | 10.648 | 77.4 | 40.56 +Bond | 0.2292 | 0.30345 | 0.37909 | 12.0 | 1.66 +Neigh | 0.00759 | 0.0076525 | 0.007698 | 0.0 | 0.04 +Comm | 4.13 | 7.779 | 10.46 | 82.1 | 42.56 +Output | 0.072271 | 0.076746 | 0.085815 | 1.9 | 0.42 +Modify | 0.63917 | 0.69264 | 0.75378 | 6.3 | 3.79 +Other | | 2.006 | | | 10.98 Nlocal: 2.5 ave 3 max 2 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1177,10 @@ Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.3.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:11 +#write_restart last_config.${number}.* +Total wall time: 0:00:18 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.1 similarity index 93% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.1 index c468ee24ff..f454f2d2bf 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.1 @@ -1,6 +1,30 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +47,20 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass Setting atom values ... 26 settings made for mass + +group all type 1 4 26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +69,95 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.4.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 10 steps, delay = 0 steps, check = yes @@ -68,11 +191,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1197,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes 999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 -Loop time of 49.9988 on 1 procs for 1000000 steps with 26 atoms +Loop time of 85.9592 on 1 procs for 1000000 steps with 26 atoms -Performance: 29.480 ns/day, 0.814 hours/ns, 20000.476 timesteps/s, 520.012 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 17.147 ns/day, 1.400 hours/ns, 11633.421 timesteps/s, 302.469 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 42.93 | 42.93 | 42.93 | 0.0 | 85.86 -Bond | 1.1736 | 1.1736 | 1.1736 | 0.0 | 2.35 -Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 0.02 -Comm | 0.2842 | 0.2842 | 0.2842 | 0.0 | 0.57 -Output | 0.22398 | 0.22398 | 0.22398 | 0.0 | 0.45 -Modify | 5.1366 | 5.1366 | 5.1366 | 0.0 | 10.27 -Other | | 0.2401 | | | 0.48 +Pair | 75.127 | 75.127 | 75.127 | 0.0 | 87.40 +Bond | 1.8597 | 1.8597 | 1.8597 | 0.0 | 2.16 +Neigh | 0.023421 | 0.023421 | 0.023421 | 0.0 | 0.03 +Comm | 0.47775 | 0.47775 | 0.47775 | 0.0 | 0.56 +Output | 0.31455 | 0.31455 | 0.31455 | 0.0 | 0.37 +Modify | 7.8261 | 7.8261 | 7.8261 | 0.0 | 9.10 +Other | | 0.3311 | | | 0.39 Nlocal: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1225,10 @@ Ave neighs/atom = 11.576923 Ave special neighs/atom = 5.0769231 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.4.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:50 +#write_restart last_config.${number}.* +Total wall time: 0:01:25 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.4 similarity index 93% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.4 index 17269a0e91..4c158da526 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.4type.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.4type.g++.4 @@ -1,6 +1,30 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 4 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +47,20 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.011 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass Setting atom values ... 26 settings made for mass + +group all type 1 4 26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +69,95 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.4.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 10 steps, delay = 0 steps, check = yes @@ -68,11 +191,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1197,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes 999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 -Loop time of 33.2292 on 4 procs for 1000000 steps with 26 atoms +Loop time of 52.1772 on 4 procs for 1000000 steps with 26 atoms -Performance: 44.358 ns/day, 0.541 hours/ns, 30094.016 timesteps/s, 782.444 katom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 28.250 ns/day, 0.850 hours/ns, 19165.450 timesteps/s, 498.302 katom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.626 | 15.644 | 25.979 | 154.5 | 47.08 -Bond | 0.33928 | 0.43429 | 0.52964 | 14.4 | 1.31 -Neigh | 0.007773 | 0.0079158 | 0.008061 | 0.1 | 0.02 -Comm | 4.0659 | 14.948 | 19.566 | 164.9 | 44.99 -Output | 0.089356 | 0.10217 | 0.10917 | 2.4 | 0.31 -Modify | 1.2889 | 1.7411 | 2.1956 | 31.1 | 5.24 -Other | | 0.3515 | | | 1.06 +Pair | 16.653 | 24.637 | 41.068 | 196.4 | 47.22 +Bond | 0.48356 | 0.63927 | 0.80015 | 17.6 | 1.23 +Neigh | 0.014011 | 0.014287 | 0.01458 | 0.2 | 0.03 +Comm | 6.7344 | 23.772 | 31.096 | 205.7 | 45.56 +Output | 0.12082 | 0.13899 | 0.14687 | 2.8 | 0.27 +Modify | 1.8628 | 2.4412 | 3.0041 | 33.6 | 4.68 +Other | | 0.5347 | | | 1.02 Nlocal: 6.5 ave 10 max 3 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1225,10 @@ Ave neighs/atom = 11.576923 Ave special neighs/atom = 5.0769231 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.4.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:33 +#write_restart last_config.${number}.* +Total wall time: 0:00:52 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.1 similarity index 90% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.1 index 29d38ba865..f812593d4d 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.1 @@ -1,6 +1,30 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +47,20 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass Setting atom values ... 26 settings made for mass + +group all type 1 4 26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +69,137 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 5%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 6%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 7 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 7%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 8%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.8.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 10 steps, delay = 0 steps, check = yes @@ -68,11 +233,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1239,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.57 | 7.57 | 7.57 Mbytes 999000 ekin = 22.5781778653751 | erot = 21.7041052467461 | epot = -221.511725171924 | etot = -177.229442059803 1000000 ekin = 22.8867994582225 | erot = 20.7015166614267 | epot = -222.040127669769 | etot = -178.45181155012 1000000 307.12188 -227.88356 5.8434328 -199.15333 0.033370746 39304000 -Loop time of 51.9408 on 1 procs for 1000000 steps with 26 atoms +Loop time of 85.8602 on 1 procs for 1000000 steps with 26 atoms -Performance: 28.378 ns/day, 0.846 hours/ns, 19252.681 timesteps/s, 500.570 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 17.167 ns/day, 1.398 hours/ns, 11646.839 timesteps/s, 302.818 katom-step/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 44.649 | 44.649 | 44.649 | 0.0 | 85.96 -Bond | 1.2217 | 1.2217 | 1.2217 | 0.0 | 2.35 -Neigh | 0.011591 | 0.011591 | 0.011591 | 0.0 | 0.02 -Comm | 0.31411 | 0.31411 | 0.31411 | 0.0 | 0.60 -Output | 0.2259 | 0.2259 | 0.2259 | 0.0 | 0.43 -Modify | 5.2451 | 5.2451 | 5.2451 | 0.0 | 10.10 -Other | | 0.2734 | | | 0.53 +Pair | 75.033 | 75.033 | 75.033 | 0.0 | 87.39 +Bond | 1.7719 | 1.7719 | 1.7719 | 0.0 | 2.06 +Neigh | 0.023059 | 0.023059 | 0.023059 | 0.0 | 0.03 +Comm | 0.51625 | 0.51625 | 0.51625 | 0.0 | 0.60 +Output | 0.31488 | 0.31488 | 0.31488 | 0.0 | 0.37 +Modify | 7.8149 | 7.8149 | 7.8149 | 0.0 | 9.10 +Other | | 0.3861 | | | 0.45 Nlocal: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1267,10 @@ Ave neighs/atom = 11.576923 Ave special neighs/atom = 5.0769231 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.8.* nocoeff System init for write_data ... Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:51 +#write_restart last_config.${number}.* +Total wall time: 0:01:25 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.4 similarity index 90% rename from examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.4 index 14e1c35e27..184462d373 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.19May24.duplex4.8type.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/unique_bp/log.22May24.duplex4.8type.g++.4 @@ -1,6 +1,30 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +variable number equal 8 +variable ofreq equal 1000 +variable efreq equal 1000 + +variable ntype equal 8 + +variable T equal 300.0 +variable rhos equal 0.2 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +47,20 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.007 seconds + read_data CPU = 0.011 seconds + +mass * 315.8376 # sets per-type mass if not in data file +set atom * mass 315.8376 # sets per-atom mass Setting atom values ... 26 settings made for mass + +group all type 1 4 26 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 11.92337812042065 2.1295 6.4430152 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +69,137 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxdna2/stk seqdep ${T} 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 300 8.06199211612242 0.005309213 0.70439070204273 3.4072 7.6662 2.72576 6.3885 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + +label loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 5%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 6%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +pair_coeff 6 7 oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 7%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 8%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 6.36589157849259 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0 0.7 1.5 0.0 0.7 1.5 0 0.7 0.46 3.141592654 0.7 4.0 1.570796327 0.45 4.0 1.570796327 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 3.9029021145006 4.89785 5.74965 4.21641 5.57929 2.25 0.791592654 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 4.80673207785863 3.4072 5.1108 1.87396 4.94044 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 ${rhos} 0.815 +pair_coeff * * oxdna2/dh 300 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 ${T} 4265.0 457145 angmom 10 +fix 2 all langevin 300 300 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.8.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 10 steps, delay = 0 steps, check = yes @@ -68,11 +233,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 48.03269686950012 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 48.03269686950012 (../comm.cpp:739) 0 ekin = 22.349486974586 | erot = 20.578245994282 | epot = -222.813067990178 | etot = -179.88533502131 Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1239,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.568 | 7.569 | 7.57 Mbytes 999000 ekin = 22.1968344281123 | erot = 22.7999859685056 | epot = -216.784980184639 | etot = -171.788159788021 1000000 ekin = 22.6406306102505 | erot = 22.5936369544571 | epot = -217.43832313152 | etot = -172.204055566812 1000000 303.8185 -221.63969 4.201369 -194.79769 -0.0039208577 39304000 -Loop time of 34.5573 on 4 procs for 1000000 steps with 26 atoms +Loop time of 53.157 on 4 procs for 1000000 steps with 26 atoms -Performance: 42.653 ns/day, 0.563 hours/ns, 28937.471 timesteps/s, 752.374 katom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 27.729 ns/day, 0.866 hours/ns, 18812.191 timesteps/s, 489.117 katom-step/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.103 | 15.989 | 27.026 | 161.4 | 46.27 -Bond | 0.3534 | 0.44646 | 0.54636 | 13.5 | 1.29 -Neigh | 0.007879 | 0.0080685 | 0.008218 | 0.1 | 0.02 -Comm | 4.2767 | 15.803 | 20.415 | 168.6 | 45.73 -Output | 0.084582 | 0.13406 | 0.15369 | 7.8 | 0.39 -Modify | 1.354 | 1.7988 | 2.2537 | 32.6 | 5.21 -Other | | 0.378 | | | 1.09 +Pair | 17.443 | 25.085 | 41.565 | 193.9 | 47.19 +Bond | 0.47799 | 0.65467 | 0.81319 | 18.1 | 1.23 +Neigh | 0.014771 | 0.014974 | 0.015145 | 0.1 | 0.03 +Comm | 7.0561 | 24.213 | 31.359 | 204.1 | 45.55 +Output | 0.12434 | 0.14455 | 0.15308 | 3.1 | 0.27 +Modify | 1.8662 | 2.4548 | 3.0502 | 36.3 | 4.62 +Other | | 0.5899 | | | 1.11 Nlocal: 6.5 ave 10 max 3 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -1106,6 +1267,10 @@ Ave neighs/atom = 11.576923 Ave special neighs/atom = 5.0769231 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.8.* nocoeff System init for write_data ... Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:34 +#write_restart last_config.${number}.* +Total wall time: 0:00:53 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.1 similarity index 95% rename from examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 rename to examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.1 index 4b03446769..1368ee307a 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.1 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 1 by 1 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds + read_data CPU = 0.009 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 11.92337812042065 2.1295 6.482800913 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,51 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxrna2/stk seqdep ${T} 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 300 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 0.5 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +144,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 36.640032409886274 (../comm.cpp:739) 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1150,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.592 | 7.592 | 7.592 Mbytes 999000 ekin = 15.0427312776222 | erot = 23.657392608768 | epot = -72.2645746968681 | etot = -33.5644508104779 1000000 ekin = 15.613660129969 | erot = 24.1382006023969 | epot = -73.3163115458147 | etot = -33.5644508134487 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160068 39304000 -Loop time of 19.2077 on 1 procs for 1000000 steps with 16 atoms +Loop time of 31.1467 on 1 procs for 1000000 steps with 16 atoms -Performance: 76.739 ns/day, 0.313 hours/ns, 52062.405 timesteps/s, 832.998 katom-step/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 47.324 ns/day, 0.507 hours/ns, 32106.084 timesteps/s, 513.697 katom-step/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 16.095 | 16.095 | 16.095 | 0.0 | 83.79 -Bond | 0.6748 | 0.6748 | 0.6748 | 0.0 | 3.51 -Neigh | 0.007855 | 0.007855 | 0.007855 | 0.0 | 0.04 -Comm | 0.27635 | 0.27635 | 0.27635 | 0.0 | 1.44 -Output | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.79 -Modify | 1.7313 | 1.7313 | 1.7313 | 0.0 | 9.01 -Other | | 0.2709 | | | 1.41 +Pair | 26.515 | 26.515 | 26.515 | 0.0 | 85.13 +Bond | 1.0244 | 1.0244 | 1.0244 | 0.0 | 3.29 +Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.06 +Comm | 0.45429 | 0.45429 | 0.45429 | 0.0 | 1.46 +Output | 0.22043 | 0.22043 | 0.22043 | 0.0 | 0.71 +Modify | 2.4659 | 2.4659 | 2.4659 | 0.0 | 7.92 +Other | | 0.4469 | | | 1.43 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1178,10 @@ Ave neighs/atom = 6.6875 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:19 +#write_restart last_config.${number}.* +Total wall time: 0:00:31 diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.4 similarity index 95% rename from examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 rename to examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.4 index 794ac22a91..81f7f1cafc 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.19May24.duplex2.g++.4 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/duplex2/log.22May24.duplex2.g++.4 @@ -1,6 +1,28 @@ -LAMMPS (17 Apr 2024) - using 1 OpenMP thread(s) per MPI task -WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-174-g749e259294-modified) +# LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 300.0 +variable rhos equal 0.5 + +units real + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid oxdna +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (../atom_vec_hybrid.cpp:132) +atom_modify sort 0 8.518 + +# Pair interactions require lists of neighbours to be calculated +neighbor 17.036 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 Reading data file ... orthogonal box = (-170 -170 -170) to (170 170 170) 1 by 2 by 2 MPI processor grid @@ -23,10 +45,19 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.008 seconds + read_data CPU = 0.011 seconds + +set atom * mass 315.8376 Setting atom values ... 16 settings made for mass + +group all type 1 4 16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 11.92337812042065 2.1295 6.482800913 +special_bonds lj 0 1 1 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 0 0 @@ -35,6 +66,51 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh +pair_coeff * * oxrna2/excv 11.92337812042065 5.9626 5.74965 11.92337812042065 4.38677 4.259 11.92337812042065 2.81094 2.72576 +pair_coeff * * oxrna2/stk seqdep ${T} 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 300 8.35864576375849 0.005504556 0.70439070204273 3.66274 7.92174 2.9813 6.64404 0.9 0.0 0.95 0.9 0.0 0.95 1.3 0.0 0.8 1.3 0.0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 5.18928666388042 0.93918760272364 3.4072 6.3885 2.89612 5.9626 1.5 0.0 0.7 1.5 0.0 0.7 1.5 0.0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 4.92690859644113 4.259 5.1108 3.57756 4.94044 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 6.57330882442206 4.259 5.1108 3.57756 4.94044 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 ${rhos} 1.02455 +pair_coeff * * oxrna2/dh 300 0.5 1.02455 + +# NVE ensemble +fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 4265.0 457145 angmom 10 + +timestep 0.01706 + +#comm_style tiled +fix 3 all balance 1000 1.03 shift xyz 10 1.03 +comm_modify cutoff 32.4 + +compute quat all property/atom quatw quati quatj quatk + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.${number}.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump out all custom 1000 out.2.lammpstrj id mol type x y z ix iy iz vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] angmomx angmomy angmomz +dump_modify out sort id +dump_modify out format line "%d %d %d %22.15le %22.15le %22.15le %d %d %d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le" + +run 1000000 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes @@ -68,11 +144,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 0.01706 -WARNING: Communication cutoff adjusted to 36.640032409886274 (src/comm.cpp:739) +WARNING: Communication cutoff adjusted to 36.640032409886274 (../comm.cpp:739) 0 ekin = 16.1203242878408 | erot = 16.6982509426318 | epot = -66.3830249260541 | etot = -33.5644496955815 Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume @@ -1078,21 +1150,21 @@ Per MPI rank memory allocation (min/avg/max) = 7.577 | 7.606 | 7.69 Mbytes 999000 ekin = 15.04273129669 | erot = 23.6573925697404 | epot = -72.2645746768899 | etot = -33.5644508104595 1000000 ekin = 15.6136601549948 | erot = 24.1382005377538 | epot = -73.31631150618 | etot = -33.5644508134314 1000000 349.20396 -76.691733 3.375421 -57.702651 -0.00024160018 39304000 -Loop time of 14.7322 on 4 procs for 1000000 steps with 16 atoms +Loop time of 24.0071 on 4 procs for 1000000 steps with 16 atoms -Performance: 100.052 ns/day, 0.240 hours/ns, 67878.359 timesteps/s, 1.086 Matom-step/s -99.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 61.398 ns/day, 0.391 hours/ns, 41654.420 timesteps/s, 666.471 katom-step/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.9563 | 7.0753 | 8.4914 | 52.5 | 48.03 -Bond | 0.16693 | 0.26884 | 0.34644 | 12.5 | 1.82 -Neigh | 0.004684 | 0.00475 | 0.004817 | 0.1 | 0.03 -Comm | 3.9378 | 5.5096 | 7.8538 | 63.4 | 37.40 -Output | 0.065585 | 0.069947 | 0.079293 | 2.1 | 0.47 -Modify | 0.59102 | 0.65384 | 0.71706 | 6.6 | 4.44 -Other | | 1.15 | | | 7.81 +Pair | 8.0729 | 11.462 | 13.699 | 68.6 | 47.74 +Bond | 0.30957 | 0.43359 | 0.52757 | 12.0 | 1.81 +Neigh | 0.011335 | 0.011428 | 0.011526 | 0.1 | 0.05 +Comm | 6.994 | 9.2216 | 12.853 | 77.8 | 38.41 +Output | 0.090149 | 0.096079 | 0.10876 | 2.4 | 0.40 +Modify | 0.843 | 0.94516 | 1.0713 | 9.1 | 3.94 +Other | | 1.838 | | | 7.65 Nlocal: 4 ave 4 max 4 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1106,6 +1178,10 @@ Ave neighs/atom = 6.6875 Ave special neighs/atom = 3.75 Neighbor list builds = 1000 Dangerous builds = 0 + +write_data last_config.${number}.* nocoeff +write_data last_config.2.* nocoeff System init for write_data ... Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule -Total wall time: 0:00:14 +#write_restart last_config.${number}.* +Total wall time: 0:00:24 diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 2d03dd522b..11b02ac693 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -1,11 +1,11 @@ #! /bin/bash -DATE='15May24' +DATE='22May24' TOL=1e-8 LMPDIR=/Users/ohenrich/Work/code/lammps SRCDIR=$LMPDIR/src -EXDIR=$LMPDIR/examples/PACKAGES/cgdna/examples +EXDIR=$LMPDIR/examples/PACKAGES/cgdna/examples/lj_units if [ $# -eq 1 ] && [ $1 = run ]; then echo '# Compiling executable in' $SRCDIR | tee -a $EXDIR/test.log From ad81558fe05eb9885de680c546c31cf2c641f371 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Wed, 22 May 2024 16:00:58 +0100 Subject: [PATCH 126/258] Included values in real units --- doc/src/pair_oxdna.rst | 8 ++++---- doc/src/pair_oxdna2.rst | 10 +++++----- doc/src/pair_oxrna2.rst | 10 +++++----- 3 files changed, 14 insertions(+), 14 deletions(-) diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index 2781cffab8..4a0ef0d168 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -37,12 +37,12 @@ Syntax *oxdna/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.3448 (temperature-independent coefficient in stacking strength) - kappa = 2.6568 (coefficient of linear temperature dependence in stacking strength) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + xi = 1.3448 (LJ units) or 8.01727944817084 (real units), temperature-independent coefficient in stacking strength + kappa = 2.6568 (LJ units) or 0.005279604 (real units), coefficient of linear temperature dependence in stacking strength *oxdna/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) - eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) + eps = 1.077 (LJ units) or 6.42073911784652 (real units), average hydrogen bonding strength between A-T and C-G Watson-Crick base pairs, 0 between all other pairs Examples """""""" diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index d1d9d741e2..38778edc09 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -41,14 +41,14 @@ Syntax *oxdna2/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.3523 (temperature-independent coefficient in stacking strength) - kappa = 2.6717 (coefficient of linear temperature dependence in stacking strength) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + xi = 1.3523 (LJ units) or 8.06199211612242 (real units), temperature-independent coefficient in stacking strength + kappa = 2.6717 (LJ units) or 0.005309213 (real units), coefficient of linear temperature dependence in stacking strength *oxdna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) - eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) + eps = 1.0678 (LJ units) or 6.36589157849259 (real units), average hydrogen bonding strength between A-T and C-G Watson-Crick base pairs, 0 between all other pairs *oxdna2/dh* args = T rhos qeff - T = temperature (oxDNA units, 0.1 = 300 K) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) rhos = salt concentration (mole per litre) qeff = 0.815 (effective charge in elementary charges) diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 1726e3cbff..0ea55c889e 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -41,14 +41,14 @@ Syntax *oxrna2/stk* args = seq T xi kappa 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.40206 (temperature-independent coefficient in stacking strength) - kappa = 2.77 (coefficient of linear temperature dependence in stacking strength) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + xi = 1.40206 (LJ units) or 8.35864576375849 (real units), temperature-independent coefficient in stacking strength + kappa = 2.77 (LJ units) or 0.005504556 (real units), coefficient of linear temperature dependence in stacking strength *oxrna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) - eps = 0.870439 (between base pairs A-T, C-G and G-T) or 0 (all other pairs) + eps = 0.870439 (LJ units) or 5.18928666388042 (real units), average hydrogen bonding strength between A-U and C-G Watson-Crick and G-U wobble base pairs, 0 between all other pairs *oxrna2/dh* args = T rhos qeff - T = temperature (oxDNA units, 0.1 = 300 K) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) rhos = salt concentration (mole per litre) qeff = 1.02455 (effective charge in elementary charges) From ed675cb306604c417d45b3ff313dbfd5685dae49 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Sun, 26 May 2024 19:13:28 +0100 Subject: [PATCH 127/258] Added setting of extscalar in fix_plumed --- src/PLUMED/fix_plumed.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index 350a31b45d..14dcd15d91 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -205,6 +205,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : double dt=update->dt; p->cmd("setTimestep",&dt); + extscalar = 1; scalar_flag = 1; energy_global_flag = virial_global_flag = 1; thermo_energy = thermo_virial = 1; From 5685c5c74b737491393215d1eed0000fa3d77245 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Sun, 26 May 2024 19:17:00 +0100 Subject: [PATCH 128/258] Fixed list of supported version of plumed --- src/PLUMED/fix_plumed.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index 14dcd15d91..4541fe3db6 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -79,7 +79,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : p->cmd("getApiVersion",&api_version); if ((api_version < 5) || (api_version > 10)) error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " - "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x are tested and supported."); + "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x 2.9.x are tested and supported."); #if !defined(MPI_STUBS) // If the -partition option is activated then enable From bd5c60060802f993ad13e36b1914fb3a4ee7fbec Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 27 May 2024 23:58:58 -0400 Subject: [PATCH 129/258] dump custom, 'typelabel' attribute writing strings to dump files previously was not implemented in general way. did not refactor to make more general. NOTE: added value to middle of enum --- doc/src/dump.rst | 23 ++++++++++++----------- src/dump.h | 2 +- src/dump_custom.cpp | 18 ++++++++++++++++-- src/label_map.h | 1 + 4 files changed, 30 insertions(+), 14 deletions(-) diff --git a/doc/src/dump.rst b/doc/src/dump.rst index 9f2be8c129..a8175fa612 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -114,6 +114,7 @@ Syntax proc = ID of processor that owns atom procp1 = ID+1 of processor that owns atom type = atom type + typelabel = atom :doc:`type label ` element = name of atom element, as defined by :doc:`dump_modify ` command mass = atom mass x,y,z = unscaled atom coordinates @@ -775,21 +776,21 @@ command creates a per-atom array with six columns: Per-atom attributes used as arguments to the *custom* and *cfg* styles: -The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*, -*vy*, *vz*, *fx*, *fy*, *fz*, *q* attributes are self-explanatory. +The *id*, *mol*, *proc*, *procp1*, *type*, *typelabel*, *element*, *mass*, +*vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *q* attributes are self-explanatory. -*Id* is the atom ID. *Mol* is the molecule ID, included in the data -file for molecular systems. *Proc* is the ID of the processor (0 to +*Id* is the atom ID. *Mol* is the molecule ID, included in the data file +for molecular systems. *Proc* is the ID of the processor (0 to :math:`N_\text{procs}-1`) that currently owns the atom. *Procp1* is the proc ID+1, which can be convenient in place of a *type* attribute (1 to :math:`N_\text{types}`) for coloring atoms in a visualization program. -*Type* is the atom type (1 to :math:`N_\text{types}`). *Element* is -typically the chemical name of an element, which you must assign to each -type via the :doc:`dump_modify element ` command. More -generally, it can be any string you wish to associated with an atom -type. *Mass* is the atom mass. The quantities *vx*, *vy*, *vz*, *fx*, -*fy*, *fz*, and *q* are components of atom velocity and force and atomic -charge. +*Type* is the atom type (1 to :math:`N_\text{types}`). *Typelabel* is the +atom :doc:`type label `. *Element* is typically the +chemical name of an element, which you must assign to each type via the +:doc:`dump_modify element ` command. More generally, it can +be any string you wish to associated with an atom type. *Mass* is the atom +mass. The quantities *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are +components of atom velocity and force and atomic charge. There are several options for outputting atom coordinates. The *x*, *y*, and *z* attributes write atom coordinates "unscaled", in the diff --git a/src/dump.h b/src/dump.h index 43baf96ccf..e5711af7a7 100644 --- a/src/dump.h +++ b/src/dump.h @@ -107,7 +107,7 @@ class Dump : protected Pointers { char *format_int_user; char *format_bigint_user; char **format_column_user; - enum { INT, DOUBLE, STRING, BIGINT }; + enum { INT, DOUBLE, STRING, STRING2, BIGINT }; std::map key2col; std::vector keyword_user; diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index fb07efd561..1676388de0 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -23,6 +23,7 @@ #include "fix_store_atom.h" #include "group.h" #include "input.h" +#include "label_map.h" #include "memory.h" #include "modify.h" #include "region.h" @@ -36,7 +37,7 @@ using namespace LAMMPS_NS; // customize by adding keyword // also customize compute_property_atom.cpp -enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS, +enum{ID,MOL,PROC,PROCP1,TYPE,TYPELABEL,ELEMENT,MASS, X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI, XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI, IX,IY,IZ, @@ -140,6 +141,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) : if (vtype[i] == Dump::INT) cols += "%d "; else if (vtype[i] == Dump::DOUBLE) cols += "%g "; else if (vtype[i] == Dump::STRING) cols += "%s "; + else if (vtype[i] == Dump::STRING2) cols += "%s "; else if (vtype[i] == Dump::BIGINT) cols += BIGINT_FORMAT " "; vformat[i] = nullptr; } @@ -695,7 +697,12 @@ int DumpCustom::count() for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; ptr = dchoose; nstride = 1; - } else if (thresh_array[ithresh] == ELEMENT) { + } else if (thresh_array[ithresh] == TYPELABEL) { // dead code? + int *type = atom->type; + for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; + ptr = dchoose; + nstride = 1; + } else if (thresh_array[ithresh] == ELEMENT) { // dead code? int *type = atom->type; for (i = 0; i < nlocal; i++) dchoose[i] = type[i]; ptr = dchoose; @@ -1235,6 +1242,8 @@ int DumpCustom::convert_string(int n, double *mybuf) offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]); + else if (vtype[j] == Dump::STRING2) + offset += sprintf(&sbuf[offset],vformat[j],atom->lmap->typelabel[(int) mybuf[m]-1].c_str()); else if (vtype[j] == Dump::BIGINT) offset += sprintf(&sbuf[offset],vformat[j], static_cast (mybuf[m])); @@ -1283,6 +1292,8 @@ void DumpCustom::write_lines(int n, double *mybuf) else if (vtype[j] == Dump::DOUBLE) fprintf(fp,vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) fprintf(fp,vformat[j],typenames[(int) mybuf[m]]); + else if (vtype[j] == Dump::STRING2) + fprintf(fp,vformat[j],atom->lmap->typelabel[(int) mybuf[m]-1].c_str()); else if (vtype[j] == Dump::BIGINT) fprintf(fp,vformat[j],static_cast (mybuf[m])); m++; @@ -1323,6 +1334,9 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"element") == 0) { pack_choice[iarg] = &DumpCustom::pack_type; vtype[iarg] = Dump::STRING; + } else if (strcmp(arg[iarg],"typelabel") == 0) { + pack_choice[iarg] = &DumpCustom::pack_type; + vtype[iarg] = Dump::STRING2; } else if (strcmp(arg[iarg],"mass") == 0) { pack_choice[iarg] = &DumpCustom::pack_mass; vtype[iarg] = Dump::DOUBLE; diff --git a/src/label_map.h b/src/label_map.h index 0dfc42c9b5..eeab3aeae8 100644 --- a/src/label_map.h +++ b/src/label_map.h @@ -22,6 +22,7 @@ namespace LAMMPS_NS { class LabelMap : protected Pointers { friend class AtomVec; + friend class DumpCustom; friend class DumpXYZ; friend class ReadData; From 09a57c01da4cffdc3a37a6740a66b9931657b2e5 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Tue, 28 May 2024 11:02:57 +0100 Subject: [PATCH 130/258] Corrected email address --- examples/PACKAGES/cgdna/util/lj2real.py | 2 +- examples/PACKAGES/cgdna/util/lmp2vis.py | 2 +- examples/PACKAGES/cgdna/util/nbps.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/PACKAGES/cgdna/util/lj2real.py b/examples/PACKAGES/cgdna/util/lj2real.py index 7b4f3bac28..69076e9b01 100644 --- a/examples/PACKAGES/cgdna/util/lj2real.py +++ b/examples/PACKAGES/cgdna/util/lj2real.py @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py index ac74bdb9f6..9f55910d6f 100644 --- a/examples/PACKAGES/cgdna/util/lmp2vis.py +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py index d48633f391..a067dca1ba 100644 --- a/examples/PACKAGES/cgdna/util/nbps.py +++ b/examples/PACKAGES/cgdna/util/nbps.py @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/ Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov + LAMMPS Development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains From 017d69f0e1a09b162a03bbdc289b78fd2985fce9 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Tue, 28 May 2024 11:19:32 +0100 Subject: [PATCH 131/258] Removed whitespace --- doc/src/bond_oxdna.rst | 8 +++----- doc/src/pair_oxdna.rst | 9 +++------ doc/src/pair_oxdna2.rst | 8 +++----- doc/src/pair_oxrna2.rst | 10 ++++------ src/CG-DNA/bond_oxdna_fene.cpp | 4 ++-- src/CG-DNA/constants_oxdna.cpp | 4 ++-- src/CG-DNA/pair_oxdna2_dh.cpp | 2 +- src/CG-DNA/pair_oxdna_excv.cpp | 4 ++-- src/CG-DNA/pair_oxdna_hbond.cpp | 2 +- src/CG-DNA/pair_oxdna_stk.cpp | 2 +- src/CG-DNA/pair_oxdna_xstk.cpp | 2 +- src/CG-DNA/pair_oxrna2_xstk.cpp | 2 +- 12 files changed, 24 insertions(+), 33 deletions(-) diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index 8c2ddfa5a0..c6c11ba095 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -58,8 +58,7 @@ Examples be changed without reparameterizing the entire model. They are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). These can also be read from a potential file with correct unit style by specifying the name - of the file. Several potential files for each unit style are included in the - /potentials/ directory of the LAMMPS distribution. + of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. Description """"""""""" @@ -146,7 +145,7 @@ For each style oxdna, oxdna2 and oxrna2, the first parameter argument can be a f bond_style oxdna/fene bond_coeff * oxdna.lj -will be interpreted as a request to read the (FENE) potential :ref:`(Ouldridge) ` parameters from the file with the given name. +will be interpreted as a request to read the (FENE) potential :ref:`(Ouldridge) ` parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the above bonded interactions there must exist in the file a line of the form: .. code-block:: LAMMPS @@ -154,8 +153,7 @@ The file can define multiple potential parameters for both bonded and pair inter * fene epsilon delta r0 There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ -directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. ---------- diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index 4a0ef0d168..f5dc0fd94e 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -90,8 +90,7 @@ Examples .. note:: The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the - /potentials/ directory of the LAMMPS distribution. + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. Description """"""""""" @@ -159,8 +158,7 @@ For each pair style above the first non-modifiable argument can be a filename, a pair_coeff 1 4 oxdna/hbond seqav oxdna.lj -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. -The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: .. code-block:: LAMMPS @@ -182,8 +180,7 @@ If potential customization is required, the potential file reading can be mixed will read the stacking and coaxial stacking potential parameters from the manual specification and all others from the potential file *oxdna.lj*. There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ -directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. ---------- diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 38778edc09..1c7bd2ae8f 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -102,8 +102,7 @@ Examples .. note:: The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the - /potentials/ directory of the LAMMPS distribution. + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. Description """"""""""" @@ -170,7 +169,7 @@ Therefore the following command: pair_coeff 1 4 oxdna2/hbond seqdep oxdna.real -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: .. code-block:: LAMMPS @@ -194,8 +193,7 @@ If potential customization is required, the potential file reading can be mixed will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxdna2.lj*. There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ -directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. ---------- diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 0ea55c889e..60bbbd6fef 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -41,7 +41,7 @@ Syntax *oxrna2/stk* args = seq T xi kappa 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) - T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) + T = temperature (LJ units: 0.1 = 300 K, real units: 300 = 300 K) xi = 1.40206 (LJ units) or 8.35864576375849 (real units), temperature-independent coefficient in stacking strength kappa = 2.77 (LJ units) or 0.005504556 (real units), coefficient of linear temperature dependence in stacking strength *oxrna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -106,8 +106,7 @@ Examples .. note:: The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the - /potentials/ directory of the LAMMPS distribution. + These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. Description """"""""""" @@ -174,7 +173,7 @@ Therefore the following command: pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. +will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: .. code-block:: LAMMPS @@ -199,8 +198,7 @@ If potential customization is required, the potential file reading can be mixed will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxrna2.lj*. There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ -directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. ---------- diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 7a60ae3555..623963e925 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -225,7 +225,7 @@ void BondOxdnaFene::compute(int eflag, int vflag) ebond = -0.5 * k[type] * log(rlogarg); } - // switching to capped force for r-r0 -> Delta at + // switching to capped force for r-r0 -> Delta at // r > r_max = r0 + Delta*sqrt(1-rlogarg) OR // r < r_min = r0 - Delta*sqrt(1-rlogarg) if (rlogarg < rlogarg_min) { @@ -356,7 +356,7 @@ void BondOxdnaFene::coeff(int narg, char **arg) } if (iloc != arg[0] || potential_name != "fene") error->one(FLERR, "No corresponding fene potential found in file {} for bond type {}", arg[1], arg[0]); } - + MPI_Bcast(&k_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&Delta_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&r0_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/constants_oxdna.cpp b/src/CG-DNA/constants_oxdna.cpp index f3623f4dab..0c5ff27149 100644 --- a/src/CG-DNA/constants_oxdna.cpp +++ b/src/CG-DNA/constants_oxdna.cpp @@ -60,9 +60,9 @@ void ConstantsOxdna::set_real_units() // oxRNA 2 parameters in real units // d_cs_x = -3.4072 = d_cs for RNA d_cs_z = +1.7036; - d_cst_x_3p = +3.4072, + d_cst_x_3p = +3.4072; d_cst_y_3p = +0.8518; - d_cst_x_5p = +1.063949977, + d_cst_x_5p = +1.063949977; d_cst_y_5p = -0.07378929747; }; diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index 7f38c4b96f..582a635567 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -306,7 +306,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) T = utils::numeric(FLERR,arg[2],false,lmp); rhos_dh_one = utils::numeric(FLERR,arg[3],false,lmp); - + if (utils::strmatch(arg[4], "^[a-zA-Z0-9]*\\.[a-zA-Z]+$") == true) { // if last arg is a potential file if (comm->me == 0) { // read value from potential file PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 3a98712818..0b8452a12b 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -574,7 +574,7 @@ void PairOxdnaExcv::coeff(int narg, char **arg) } if (iloc != arg[0] || jloc != arg[1] || potential_name != "excv") error->one(FLERR, "No corresponding excv potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); } - + MPI_Bcast(&epsilon_ss_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&sigma_ss_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_ss_ast_one, 1, MPI_DOUBLE, 0, world); @@ -587,7 +587,7 @@ void PairOxdnaExcv::coeff(int narg, char **arg) MPI_Bcast(&sigma_bb_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_bb_ast_one, 1, MPI_DOUBLE, 0, world); } - + // smoothing - determined through continuity and differentiability b_ss_one = 4.0/sigma_ss_one *(6.0*pow(sigma_ss_one/cut_ss_ast_one,7)-12.0*pow(sigma_ss_one/cut_ss_ast_one,13)) diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 4763f7412d..ba9d3ca610 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -776,7 +776,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg) MPI_Bcast(&a_hb3_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_hb3_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_hb3_ast_one, 1, MPI_DOUBLE, 0, world); - + MPI_Bcast(&a_hb4_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_hb4_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_hb4_ast_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index 7991288c1e..ca9ad7a45b 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -868,7 +868,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) cosphi_st1_ast_one = values.next_double(); a_st2_one = values.next_double(); cosphi_st2_ast_one = values.next_double(); - + break; } else continue; } catch (std::exception &e) { diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index af80046b50..5bc0bbb874 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -751,7 +751,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg) MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); - + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index c5f4218d8f..ff70740589 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -675,7 +675,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) a_xst8_one = values.next_double(); theta_xst8_0_one = values.next_double(); dtheta_xst8_ast_one = values.next_double(); - + break; } else continue; } catch (std::exception &e) { From b7f86f6e348632abe95ea5d76d37d9be5e0f8870 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Tue, 28 May 2024 11:31:42 +0100 Subject: [PATCH 132/258] Removed more whitespace --- src/CG-DNA/pair_oxdna2_dh.cpp | 2 +- src/CG-DNA/pair_oxdna_hbond.cpp | 2 +- src/CG-DNA/pair_oxdna_stk.cpp | 2 +- src/CG-DNA/pair_oxdna_xstk.cpp | 2 +- src/CG-DNA/pair_oxrna2_xstk.cpp | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index 582a635567..1073eab844 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -306,7 +306,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) T = utils::numeric(FLERR,arg[2],false,lmp); rhos_dh_one = utils::numeric(FLERR,arg[3],false,lmp); - + if (utils::strmatch(arg[4], "^[a-zA-Z0-9]*\\.[a-zA-Z]+$") == true) { // if last arg is a potential file if (comm->me == 0) { // read value from potential file PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index ba9d3ca610..0f7db91300 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -776,7 +776,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg) MPI_Bcast(&a_hb3_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_hb3_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_hb3_ast_one, 1, MPI_DOUBLE, 0, world); - + MPI_Bcast(&a_hb4_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_hb4_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_hb4_ast_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index ca9ad7a45b..d7f85cb274 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -868,7 +868,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) cosphi_st1_ast_one = values.next_double(); a_st2_one = values.next_double(); cosphi_st2_ast_one = values.next_double(); - + break; } else continue; } catch (std::exception &e) { diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index 5bc0bbb874..a634433fb1 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -751,7 +751,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg) MPI_Bcast(&cut_xst_c_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_xst_lo_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&cut_xst_hi_one, 1, MPI_DOUBLE, 0, world); - + MPI_Bcast(&a_xst1_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&theta_xst1_0_one, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&dtheta_xst1_ast_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index ff70740589..7c551f4e67 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -675,7 +675,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) a_xst8_one = values.next_double(); theta_xst8_0_one = values.next_double(); dtheta_xst8_ast_one = values.next_double(); - + break; } else continue; } catch (std::exception &e) { From 61b8619f07b1e97e95506415796ef135c8631f95 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 30 May 2024 11:34:41 -0400 Subject: [PATCH 133/258] let dump_modify types numeric revert labels --- src/dump_xyz.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index c424a98feb..018fa754d7 100644 --- a/src/dump_xyz.cpp +++ b/src/dump_xyz.cpp @@ -125,13 +125,6 @@ int DumpXYZ::modify_param(int narg, char **arg) if (strcmp(arg[0],"types") == 0) { if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); - if (strcmp(arg[1],"numeric") == 0) { - return 2; - } else if (strcmp(arg[1],"labels") == 0) { - if (!atom->labelmapflag) - error->all(FLERR, "Label map must be defined when using 'types labels'"); - } else error->all(FLERR, "Illegal option for dump_modify 'types' keyword"); - if (typenames) { for (int i = 1; i <= ntypes; i++) @@ -141,6 +134,13 @@ int DumpXYZ::modify_param(int narg, char **arg) typenames = nullptr; } + if (strcmp(arg[1],"numeric") == 0) { + return 2; + } else if (strcmp(arg[1],"labels") == 0) { + if (!atom->labelmapflag) + error->all(FLERR, "Label map must be defined when using 'types labels'"); + } else error->all(FLERR, "Illegal option for dump_modify 'types' keyword"); + typenames = new char*[ntypes+1]; for (int itype = 1; itype <= ntypes; itype++) { typenames[itype] = utils::strdup(atom->lmap->typelabel[itype-1]); From 1d7fa4f1a8e1880e661e4fb1a74c332ef45b8767 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 30 May 2024 19:41:28 -0400 Subject: [PATCH 134/258] register build number for Windows 11 24H2 --- src/platform.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/platform.cpp b/src/platform.cpp index 7e9fa820fa..7cc4815f51 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -248,6 +248,8 @@ std::string platform::os_info() buf = "Windows 11 22H2"; } else if (build == "22631") { buf = "Windows 11 23H2"; + } else if (build == "26100") { + buf = "Windows 11 24H2"; } else { buf = "Windows Build " + build; } From fcdcf659953affa5489e994977fc0320dddc660d Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 31 May 2024 15:12:37 +0200 Subject: [PATCH 135/258] creation + working CPU new pair style dpd/charged which is the combination of dpd and coul/slater/long Working on CPU, GPU in progress --- lib/gpu/lal_dpd_charged.cpp | 187 ++++++++++ lib/gpu/lal_dpd_charged.cu | 443 ++++++++++++++++++++++ lib/gpu/lal_dpd_charged.h | 89 +++++ lib/gpu/lal_dpd_charged_ext.cpp | 133 +++++++ src/DPD-BASIC/pair_dpd_charged.cpp | 574 +++++++++++++++++++++++++++++ src/DPD-BASIC/pair_dpd_charged.h | 66 ++++ src/GPU/pair_dpd_charged_gpu.cpp | 441 ++++++++++++++++++++++ src/GPU/pair_dpd_charged_gpu.h | 45 +++ 8 files changed, 1978 insertions(+) create mode 100644 lib/gpu/lal_dpd_charged.cpp create mode 100644 lib/gpu/lal_dpd_charged.cu create mode 100644 lib/gpu/lal_dpd_charged.h create mode 100644 lib/gpu/lal_dpd_charged_ext.cpp create mode 100644 src/DPD-BASIC/pair_dpd_charged.cpp create mode 100644 src/DPD-BASIC/pair_dpd_charged.h create mode 100644 src/GPU/pair_dpd_charged_gpu.cpp create mode 100644 src/GPU/pair_dpd_charged_gpu.h diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp new file mode 100644 index 0000000000..1f5209852b --- /dev/null +++ b/lib/gpu/lal_dpd_charged.cpp @@ -0,0 +1,187 @@ +/*************************************************************************** + dpd.cpp + ------------------- + Trung Dac Nguyen (ORNL) + + Class for acceleration of the dpd pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : Jan 15, 2014 + email : nguyentd@ornl.gov + ***************************************************************************/ + +#if defined(USE_OPENCL) +#include "dpd_cl.h" +#elif defined(USE_CUDART) +const char *dpd=0; +#else +#include "dpd_cubin.h" +#endif + +#include "lal_dpd.h" +#include +namespace LAMMPS_AL { +#define DPDT DPD + +extern Device device; + +template +DPDT::DPD() : BaseDPD(), _allocated(false) { +} + +template +DPDT::~DPD() { + clear(); +} + +template +int DPDT::bytes_per_atom(const int max_nbors) const { + return this->bytes_per_atom_atomic(max_nbors); +} + +template +int DPDT::init(const int ntypes, + double **host_cutsq, double **host_a0, + double **host_gamma, double **host_sigma, + double **host_cut, double *host_special_lj, + const bool tstat_only, + const int nlocal, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, + const double gpu_split, FILE *_screen) { + const int max_shared_types=this->device->max_shared_types(); + + int onetype=0; + #ifdef USE_OPENCL + if (maxspecial==0) + for (int i=1; i0) { + if (onetype>0) + onetype=-1; + else if (onetype==0) + onetype=i*max_shared_types+j; + } + if (onetype<0) onetype=0; + #endif + + int success; + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, + gpu_split,_screen,dpd,"k_dpd",onetype); + if (success!=0) + return success; + + // If atom type constants fit in shared memory use fast kernel + int lj_types=ntypes; + shared_types=false; + if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { + lj_types=max_shared_types; + shared_types=true; + } + _lj_types=lj_types; + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_a0,host_gamma, + host_sigma,host_cut); + + UCL_H_Vec host_rsq(lj_types*lj_types,*(this->ucl_device), + UCL_WRITE_ONLY); + cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); + + double special_sqrt[4]; + special_sqrt[0] = sqrt(host_special_lj[0]); + special_sqrt[1] = sqrt(host_special_lj[1]); + special_sqrt[2] = sqrt(host_special_lj[2]); + special_sqrt[3] = sqrt(host_special_lj[3]); + + UCL_H_Vec dview; + sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(host_special_lj,4,*(this->ucl_device)); + ucl_copy(sp_lj,dview,false); + sp_sqrt.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + dview.view(special_sqrt,4,*(this->ucl_device)); + ucl_copy(sp_sqrt,dview,false); + + _tstat_only = 0; + if (tstat_only) _tstat_only=1; + + _allocated=true; + this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes()+sp_sqrt.row_bytes(); + return 0; +} + +template +void DPDT::clear() { + if (!_allocated) + return; + _allocated=false; + + coeff.clear(); + cutsq.clear(); + sp_lj.clear(); + sp_sqrt.clear(); + this->clear_atomic(); +} + +template +double DPDT::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(DPD); +} + +// --------------------------------------------------------------------------- +// Calculate energies, forces, and torques +// --------------------------------------------------------------------------- +template +int DPDT::loop(const int eflag, const int vflag) { + // Compute the block size and grid size to keep all cores busy + const int BX=this->block_size(); + int GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + + int ainum=this->ans->inum(); + int nbor_pitch=this->nbor->nbor_pitch(); + this->time_pair.start(); + if (shared_types) { + this->k_pair_sel->set_size(GX,BX); + this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, &sp_sqrt, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, + &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, + &this->_dtinvsqrt, &this->_seed, &this->_timestep, + &this->_tstat_only, &this->_threads_per_atom); + } else { + this->k_pair.set_size(GX,BX); + this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj, &sp_sqrt, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, + &this->_seed, &this->_timestep, &this->_tstat_only, + &this->_threads_per_atom); + } + this->time_pair.stop(); + return GX; +} + +template +void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut) +{ + UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + this->atom->type_pack4(ntypes,_lj_types,coeff,host_write,host_a0,host_gamma, + host_sigma,host_cut); +} + +template class DPD; +} diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu new file mode 100644 index 0000000000..c6fd4f0e46 --- /dev/null +++ b/lib/gpu/lal_dpd_charged.cu @@ -0,0 +1,443 @@ +// ************************************************************************** +// dpd.cu +// ------------------- +// Trung Dac Nguyen (ORNL) +// +// Device code for acceleration of the dpd pair style +// +// __________________________________________________________________________ +// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) +// __________________________________________________________________________ +// +// begin : Jan 15, 2014 +// email : nguyentd@ornl.gov +// *************************************************************************** + +#if defined(NV_KERNEL) || defined(USE_HIP) +#include "lal_aux_fun1.h" +#ifndef _DOUBLE_DOUBLE +_texture( pos_tex,float4); +_texture( vel_tex,float4); +#else +_texture_2d( pos_tex,int4); +_texture_2d( vel_tex,int4); +#endif +#else +#define pos_tex x_ +#define vel_tex v_ +#endif + +#define EPSILON (numtyp)1.0e-10 + +//#define _USE_UNIFORM_SARU_LCG +//#define _USE_UNIFORM_SARU_TEA8 +//#define _USE_GAUSSIAN_SARU_LCG + +#if !defined(_USE_UNIFORM_SARU_LCG) && !defined(_USE_UNIFORM_SARU_TEA8) && !defined(_USE_GAUSSIAN_SARU_LCG) +#define _USE_UNIFORM_SARU_LCG +#endif + +// References: +// 1. Y. Afshar, F. Schmid, A. Pishevar, S. Worley, Comput. Phys. Comm. 184 (2013), 1119–1128. +// 2. C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Comm. 230 (2011), 7191-7201. +// PRNG period = 3666320093*2^32 ~ 2^64 ~ 10^19 + +#define LCGA 0x4beb5d59 /* Full period 32 bit LCG */ +#define LCGC 0x2600e1f7 +#define oWeylPeriod 0xda879add /* Prime period 3666320093 */ +#define oWeylOffset 0x8009d14b +#define TWO_N32 0.232830643653869628906250e-9f /* 2^-32 */ + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] +// using the inherent LCG, then multiply u with sqrt(3) to "match" +// with a normal random distribution. +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +// Curly brackets to make variables local to the scope. +#ifdef _USE_UNIFORM_SARU_LCG +#define SQRT3 (numtyp)1.7320508075688772935274463 +#define saru(seed1, seed2, seed, timestep, randnum) { \ + unsigned int seed3 = seed + timestep; \ + seed3^=(seed1<<7)^(seed2>>6); \ + seed2+=(seed1>>4)^(seed3>>15); \ + seed1^=(seed2<<9)+(seed3<<8); \ + seed3^=0xA5366B4D*((seed2>>11) ^ (seed1<<1)); \ + seed2+=0x72BE1579*((seed1<<4) ^ (seed3>>16)); \ + seed1^=0x3F38A6ED*((seed3>>5) ^ (((signed int)seed2)>>22)); \ + seed2+=seed1*seed3; \ + seed1+=seed3 ^ (seed2>>2); \ + seed2^=((signed int)seed2)>>17; \ + unsigned int state = 0x79dedea3*(seed1^(((signed int)seed1)>>14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int)state)>>8); \ + state = state + (wstate*(wstate^0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate>>1); \ + state = LCGA*state + LCGC; \ + wstate = wstate + oWeylOffset+((((signed int)wstate)>>31) & oWeylPeriod); \ + unsigned int v = (state ^ (state>>26)) + wstate; \ + unsigned int s = (signed int)((v^(v>>20))*0x6957f5a7); \ + randnum = SQRT3*(s*TWO_N32*(numtyp)2.0-(numtyp)1.0); \ +} +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] using TEA8 +// then multiply u with sqrt(3) to "match" with a normal random distribution +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +#ifdef _USE_UNIFORM_SARU_TEA8 +#define SQRT3 (numtyp)1.7320508075688772935274463 +#define k0 0xA341316C +#define k1 0xC8013EA4 +#define k2 0xAD90777D +#define k3 0x7E95761E +#define delta 0x9e3779b9 +#define rounds 8 +#define saru(seed1, seed2, seed, timestep, randnum) { \ + unsigned int seed3 = seed + timestep; \ + seed3^=(seed1<<7)^(seed2>>6); \ + seed2+=(seed1>>4)^(seed3>>15); \ + seed1^=(seed2<<9)+(seed3<<8); \ + seed3^=0xA5366B4D*((seed2>>11) ^ (seed1<<1)); \ + seed2+=0x72BE1579*((seed1<<4) ^ (seed3>>16)); \ + seed1^=0x3F38A6ED*((seed3>>5) ^ (((signed int)seed2)>>22)); \ + seed2+=seed1*seed3; \ + seed1+=seed3 ^ (seed2>>2); \ + seed2^=((signed int)seed2)>>17; \ + unsigned int state = 0x79dedea3*(seed1^(((signed int)seed1)>>14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int)state)>>8); \ + state = state + (wstate*(wstate^0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate>>1); \ + unsigned int sum = 0; \ + for (int i=0; i < rounds; i++) { \ + sum += delta; \ + state += ((wstate<<4) + k0)^(wstate + sum)^((wstate>>5) + k1); \ + wstate += ((state<<4) + k2)^(state + sum)^((state>>5) + k3); \ + } \ + unsigned int v = (state ^ (state>>26)) + wstate; \ + unsigned int s = (signed int)((v^(v>>20))*0x6957f5a7); \ + randnum = SQRT3*(s*TWO_N32*(numtyp)2.0-(numtyp)1.0); \ +} +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns two uniformly distributed random numbers r1 and r2 in [-1.0;1.0], +// and uses the polar method (Marsaglia's) to transform to a normal random value +// This is used to compared with CPU DPD using RandMars::gaussian() +#ifdef _USE_GAUSSIAN_SARU_LCG +#define saru(seed1, seed2, seed, timestep, randnum) { \ + unsigned int seed3 = seed + timestep; \ + seed3^=(seed1<<7)^(seed2>>6); \ + seed2+=(seed1>>4)^(seed3>>15); \ + seed1^=(seed2<<9)+(seed3<<8); \ + seed3^=0xA5366B4D*((seed2>>11) ^ (seed1<<1)); \ + seed2+=0x72BE1579*((seed1<<4) ^ (seed3>>16)); \ + seed1^=0x3F38A6ED*((seed3>>5) ^ (((signed int)seed2)>>22)); \ + seed2+=seed1*seed3; \ + seed1+=seed3 ^ (seed2>>2); \ + seed2^=((signed int)seed2)>>17; \ + unsigned int state=0x12345678; \ + unsigned int wstate=12345678; \ + state = 0x79dedea3*(seed1^(((signed int)seed1)>>14)); \ + wstate = (state + seed2) ^ (((signed int)state)>>8); \ + state = state + (wstate*(wstate^0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate>>1); \ + unsigned int v, s; \ + numtyp r1, r2, rsq; \ + while (1) { \ + state = LCGA*state + LCGC; \ + wstate = wstate + oWeylOffset+((((signed int)wstate)>>31) & oWeylPeriod); \ + v = (state ^ (state>>26)) + wstate; \ + s = (signed int)((v^(v>>20))*0x6957f5a7); \ + r1 = s*TWO_N32*(numtyp)2.0-(numtyp)1.0; \ + state = LCGA*state + LCGC; \ + wstate = wstate + oWeylOffset+((((signed int)wstate)>>31) & oWeylPeriod); \ + v = (state ^ (state>>26)) + wstate; \ + s = (signed int)((v^(v>>20))*0x6957f5a7); \ + r2 = s*TWO_N32*(numtyp)2.0-(numtyp)1.0; \ + rsq = r1 * r1 + r2 * r2; \ + if (rsq < (numtyp)1.0) break; \ + } \ + numtyp fac = ucl_sqrt((numtyp)-2.0*log(rsq)/rsq); \ + randnum = r2*fac; \ +} +#endif + +__kernel void k_dpd(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict coeff, + const int lj_types, + const __global numtyp *restrict sp_lj, + const __global numtyp *restrict sp_sqrt, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp3 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, + const __global numtyp4 *restrict v_, + const __global numtyp *restrict cutsq, + const numtyp dtinvsqrt, const int seed, + const int timestep, const int tstat_only, + const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + int n_stride; + local_allocate_store_pair(); + + acctyp3 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp energy, virial[6]; + if (EVFLAG) { + energy=(acctyp)0; + for (int i=0; i<6; i++) virial[i]=(acctyp)0; + } + + if (ii tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + numtyp force = (numtyp)0.0; + if (!tstat_only) force = coeff[mtype].x*wd; + force -= coeff[mtype].y*wd*wd*dot*rinv; + force *= factor_dpd; + force += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; + force*=rinv; + + f.x+=delx*force; + f.y+=dely*force; + f.z+=delz*force; + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy+=factor_dpd*e; + } + if (EVFLAG && vflag) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); +} + +__kernel void k_dpd_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict coeff_in, + const __global numtyp *restrict sp_lj_in, + const __global numtyp *restrict sp_sqrt_in, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp3 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, + const __global numtyp4 *restrict v_, + const __global numtyp *restrict cutsq, + const numtyp dtinvsqrt, const int seed, + const int timestep, const int tstat_only, + const int t_per_atom) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + #ifndef ONETYPE + __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_lj[4]; + __local numtyp sp_sqrt[4]; + if (tid<4) { + sp_lj[tid]=sp_lj_in[tid]; + sp_sqrt[tid]=sp_sqrt_in[tid]; + } + if (tid tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + #ifndef ONETYPE + const numtyp coeffx=coeff[mtype].x; + const numtyp coeffy=coeff[mtype].y; + const numtyp coeffz=coeff[mtype].z; + #endif + numtyp force = (numtyp)0.0; + if (!tstat_only) force = coeffx*wd; + force -= coeffy*wd*wd*dot*rinv; + #ifndef ONETYPE + force *= factor_dpd; + force += factor_sqrt*coeffz*wd*randnum*dtinvsqrt; + #else + force += coeffz*wd*randnum*dtinvsqrt; + #endif + force*=rinv; + + f.x+=delx*force; + f.y+=dely*force; + f.z+=delz*force; + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeffx*coeffw * wd*wd; + #ifndef ONETYPE + energy+=factor_dpd*e; + #else + energy+=e; + #endif + } + if (EVFLAG && vflag) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; + } + } + + } // for nbor + } // if ii + store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + ans,engv); +} + diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h new file mode 100644 index 0000000000..2220a3663d --- /dev/null +++ b/lib/gpu/lal_dpd_charged.h @@ -0,0 +1,89 @@ +/*************************************************************************** + dpd.h + ------------------- + Trung Dac Nguyen (ORNL) + + Class for acceleration of the dpd pair style. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : Jan 15, 2014 + email : nguyentd@ornl.gov + ***************************************************************************/ + +#ifndef LAL_DPD_CHARGED_H +#define LAL_DPD_CHARGED_H + +#include "lal_base_dpd.h" + +namespace LAMMPS_AL { + +template +class DPDCharged : public BaseDPD { + public: + DPDCharged(); + ~DPDCharged(); + + /// Clear any previous data and set up for a new LAMMPS run + /** \param max_nbors initial number of rows in the neighbor matrix + * \param cell_size cutoff + skin + * \param gpu_split fraction of particles handled by device + * + * Returns: + * - 0 if successful + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(const int ntypes, double **host_cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut, + double *host_special_lj, bool tstat_only, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, const double gpu_split, FILE *screen); + + /// Clear all host and device data + /** \note This is called at the beginning of the init() routine **/ + void clear(); + + /// Returns memory usage on device per atom + int bytes_per_atom(const int max_nbors) const; + + /// Total host memory used by library for pair style + double host_memory_usage() const; + + /// Update coeff if needed (tstat only) + void update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut); + + // --------------------------- TYPE DATA -------------------------- + + /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut + UCL_D_Vec coeff; + + UCL_D_Vec cutsq; + + /// Special LJ values + UCL_D_Vec sp_lj, sp_sqrt; + + /// If atom type constants fit in shared memory, use fast kernels + bool shared_types; + + /// Number of atom types + int _lj_types; + + /// Only used for thermostat + int _tstat_only; + + /// pointer to host data of charge + double * + + private: + bool _allocated; + int loop(const int eflag, const int vflag); +}; + +} + +#endif diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp new file mode 100644 index 0000000000..d4ab7f8e36 --- /dev/null +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -0,0 +1,133 @@ +/*************************************************************************** + dpd_ext.cpp + ------------------- + Trung Dac Nguyen (ORNL) + + Functions for LAMMPS access to dpd acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : Jan 15, 2014 + email : nguyentd@ornl.gov + ***************************************************************************/ + +#include +#include +#include + +#include "lal_dpd.h" + +using namespace std; +using namespace LAMMPS_AL; + +static DPD DPDCMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut, + double *special_lj, const int inum, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen) { + DPDCMF.clear(); + gpu_mode=DPDCMF.device->gpu_mode(); + double gpu_split=DPDCMF.device->particle_split(); + int first_gpu=DPDCMF.device->first_device(); + int last_gpu=DPDCMF.device->last_device(); + int world_me=DPDCMF.device->world_me(); + int gpu_rank=DPDCMF.device->gpu_rank(); + int procs_per_gpu=DPDCMF.device->procs_per_gpu(); + + DPDCMF.device->init_message(screen,"dpd",first_gpu,last_gpu); + + bool message=false; + if (DPDCMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, + host_cut, special_lj, false, inum, nall, max_nbors, + maxspecial, cell_size, gpu_split, screen); + + DPDCMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; iserialize_init(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + DPDCMF.estimate_gpu_overhead(); + return init_ok; +} + +void dpd_charged_gpu_clear() { + DPDCMF.clear(); +} + +int ** dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, bool &success, + double **host_v, const double dtinvsqrt, + const int seed, const int timestep, + double *boxlo, double *prd) { + return DPDCMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success, + host_v, dtinvsqrt, seed, timestep, boxlo, prd); +} + +void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, + double **host_v, const double dtinvsqrt, + const int seed, const int timestep, + const int nlocal, double *boxlo, double *prd) { + DPDCMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj, + firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success, + tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd); +} + +void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut) +{ + DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut); +} + +double dpd_charged_gpu_bytes() { + return DPDCMF.host_memory_usage(); +} + + diff --git a/src/DPD-BASIC/pair_dpd_charged.cpp b/src/DPD-BASIC/pair_dpd_charged.cpp new file mode 100644 index 0000000000..6468e75280 --- /dev/null +++ b/src/DPD-BASIC/pair_dpd_charged.cpp @@ -0,0 +1,574 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Kurt Smith (U Pittsburgh) +------------------------------------------------------------------------- */ + +#include "pair_dpd_charged.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "random_mars.h" +#include "update.h" + +#include "ewald_const.h" +#include "kspace.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace EwaldConst; + +static constexpr double EPSILON = 1.0e-10; + +/* ---------------------------------------------------------------------- */ + +PairDPDCharged::PairDPDCharged(LAMMPS *lmp) : Pair(lmp) +{ + writedata = 1; + ewaldflag = pppmflag = 1; + qdist = 0.0; + random = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +PairDPDCharged::~PairDPDCharged() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut_dpd); + memory->destroy(cut_dpdsq); + memory->destroy(cut_slater); + memory->destroy(cut_slatersq); + + memory->destroy(cut); + memory->destroy(a0); + memory->destroy(gamma); + memory->destroy(sigma); + memory->destroy(scale); + } + + if (random) delete random; +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDCharged::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double r2inv,forcedpd,forcecoul,factor_coul; + double grij,expm2,prefactor,t,erfc; + double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; + int *ilist,*jlist,*numneigh,**firstneigh; + double slater_term; + + + evdwl = 0.0; + ev_init(eflag,vflag); + ecoul = 0.0; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); + + double *q = atom->q; + double *special_coul = force->special_coul; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + factor_sqrt = special_sqrt[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + // forces if below maximum cutoff + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + // apply DPD force if distance below DPD cutoff + if (rsq < cut_dpdsq[itype][jtype]) { + rinv = 1.0/r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx*delvx + dely*delvy + delz*delvz; + wd = 1.0 - r/cut_dpd[itype][jtype]; + randnum = random->gaussian(); + + // conservative force = a0 * wd + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + // random force must be scaled by sqrt(factor_dpd) + + forcedpd = a0[itype][jtype]*wd; + forcedpd -= gamma[itype][jtype]*wd*wd*dot*rinv; + forcedpd *= factor_dpd; + forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; + forcedpd *= rinv; + } else forcedpd = 0.0; + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species are charged + if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + r2inv = 1.0/rsq; + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); + forcecoul *= r2inv; + } else forcecoul = 0.0; + + fpair = forcedpd + forcecoul; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + // tallies global or per-atom energy and virial only if needed + if (eflag) { + if (rsq < cut_dpdsq[itype][jtype]) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } else evdwl = 0.0; + + if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } else ecoul = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairDPDCharged::allocate() +{ + int i,j; + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(scale,n+1,n+1,"pair:scale"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(cut_dpd,n+1,n+1,"pair:cut_dpd"); + memory->create(cut_dpdsq,n+1,n+1,"pair:cut_dpdsq"); + memory->create(cut_slater,n+1,n+1,"pair:cut_slater"); + memory->create(cut_slatersq,n+1,n+1,"pair:cut_slatersq"); + memory->create(a0,n+1,n+1,"pair:a0"); + memory->create(gamma,n+1,n+1,"pair:gamma"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + for (i = 0; i <= atom->ntypes; i++) + for (j = 0; j <= atom->ntypes; j++) + sigma[i][j] = gamma[i][j] = 0.0; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairDPDCharged::settings(int narg, char **arg) +{ + // params : T cut_dpd seed lambda cut_coul + if (narg != 5) error->all(FLERR,"Illegal pair_style command"); + + temperature = utils::numeric(FLERR,arg[0],false,lmp); + cut_global = utils::numeric(FLERR,arg[1],false,lmp); + seed = utils::inumeric(FLERR,arg[2],false,lmp); + lamda = utils::numeric(FLERR,arg[3],false,lmp); + cut_coul = utils::numeric(FLERR,arg[4],false,lmp); + // initialize Marsaglia RNG with processor-unique seed + + if (seed <= 0) error->all(FLERR,"Illegal pair_style command"); + delete random; + random = new RanMars(lmp,seed + comm->me); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut_dpd[i][j] = MAX(cut_global,cut_coul); + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDPDCharged::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 6) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + + double a0_one = utils::numeric(FLERR,arg[2],false,lmp); + double gamma_one = utils::numeric(FLERR,arg[3],false,lmp); + + double cut_one = cut_global; + double cut_two = 0.0; + + if (narg > 4) { + bool do_slater = utils::logical(FLERR,arg[4],false,lmp); + if (do_slater) cut_two = cut_coul+2.0*qdist; + } + + if (narg > 5) cut_one = utils::numeric(FLERR,arg[5],false,lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + a0[i][j] = a0_one; + gamma[i][j] = gamma_one; + cut_dpd[i][j] = cut_one; + cut_slater[i][j] = cut_two; + cut[i][j] = MAX(cut_one, cut_two); + setflag[i][j] = 1; + scale[i][j] = 1.0; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairDPDCharged::init_style() +{ + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); + if (!atom->q_flag) + error->all(FLERR,"Pair style coul/slater/long requires atom attribute q"); + + // if newton off, forces between atoms ij will be double computed + // using different random numbers + + if (force->newton_pair == 0 && comm->me == 0) + error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation"); + + neighbor->add_request(this); + + // precompute random force scaling factors + + for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]); + + + // ensure use of KSpace long-range solver, set g_ewald + + if (force->kspace == nullptr) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + return the maximum cutoff between Slater or DPD cutoff if charged + return the DPD cutoff for uncharged +------------------------------------------------------------------------- */ + +double PairDPDCharged::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]); + + cut_dpdsq[i][j] = cut_dpd[i][j] * cut_dpd[i][j]; + cut_dpdsq[j][i] = cut_dpdsq[i][j]; + cut_slatersq[i][j] = cut_slater[i][j] * cut_slater[i][j]; + cut_slatersq[j][i] = cut_slatersq[i][j]; + + a0[j][i] = a0[i][j]; + gamma[j][i] = gamma[i][j]; + sigma[j][i] = sigma[i][j]; + scale[j][i] = scale[i][j]; + cut_dpd[j][i] = cut_dpd[i][j]; + cut_slater[j][i] = cut_slater[i][j]; + cut[j][i] = cut[i][j]; + + //return cut[i][j]; + return MAX(cut_dpd[i][j], cut_slater[i][j]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDCharged::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&a0[i][j],sizeof(double),1,fp); + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + fwrite(&cut_dpd[i][j],sizeof(double),1,fp); + fwrite(&cut_dpdsq[i][j],sizeof(double),1,fp); + fwrite(&cut_slater[i][j],sizeof(double),1,fp); + fwrite(&cut_slatersq[i][j],sizeof(double),1,fp); + fwrite(&scale[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDCharged::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &scale[i][j],sizeof(double),1,fp, nullptr, error); + } + MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_dpd[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_dpdsq[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_slater[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_slatersq[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDCharged::write_restart_settings(FILE *fp) +{ + fwrite(&temperature,sizeof(double),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&seed,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&cut_dpd,sizeof(double),1,fp); + fwrite(&cut_dpdsq,sizeof(double),1,fp); + fwrite(&cut_slater,sizeof(double),1,fp); + fwrite(&cut_slatersq,sizeof(double),1,fp); + fwrite(&lamda,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDCharged::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + utils::sfread(FLERR,&temperature,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_coul,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_dpd,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_dpdsq,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_slater,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_slatersq,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &lamda,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR, &offset_flag,sizeof(int),1,fp,nullptr,error); + } + MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&seed,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + + // initialize Marsaglia RNG with processor-unique seed + // same seed that pair_style command initially specified + + if (random) delete random; + random = new RanMars(lmp,seed + comm->me); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairDPDCharged::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g\n",i,a0[i][i],gamma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairDPDCharged::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g\n",i,j,a0[i][j],gamma[i][j],cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairDPDCharged::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_dpd, double &fforce) +{ + double r,rinv,wd,phi; + double r2inv,grij,expm2,t,erfc,prefactor; + double slater_term; + double forcecoul,phicoul; + + double energy = 0.0; + fforce = 0.0; + + r = sqrt(rsq); + + // compute DPD force and energy + if (rsq < cut_dpdsq[itype][jtype] && r > EPSILON) { + rinv = 1.0/r; + wd = 1.0 - r/cut_dpd[itype][jtype]; + fforce += a0[itype][jtype]*wd * factor_dpd*rinv; + + phi = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + energy += factor_dpd*phi; + } + + // compute Slater coulombic force and energy + if (atom->q[i]*atom->q[j] != 0.0 && rsq < cut_slatersq[itype][jtype]) { + r2inv = 1.0/rsq; + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + fforce += forcecoul * r2inv; + phicoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor; + energy += phicoul; + } + + return energy; +} + +void *PairDPDCharged::extract(const char *str, int &dim) +{ + if (strcmp(str,"cut_coul") == 0) { + dim = 0; + return (void *) &cut_coul; + } + if (strcmp(str,"lamda") == 0) { + dim = 0; + return (void *) &lamda; + } + if (strcmp(str,"scale") == 0) { + dim = 2; + return (void *) scale; + } + return nullptr; +} \ No newline at end of file diff --git a/src/DPD-BASIC/pair_dpd_charged.h b/src/DPD-BASIC/pair_dpd_charged.h new file mode 100644 index 0000000000..eebe421ed6 --- /dev/null +++ b/src/DPD-BASIC/pair_dpd_charged.h @@ -0,0 +1,66 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(dpd/charged,PairDPDCharged); +// clang-format on +#else + +#ifndef LMP_PAIR_DPD_CHARGED_H +#define LMP_PAIR_DPD_CHARGED_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairDPDCharged : public Pair { + public: + PairDPDCharged(class LAMMPS *); + ~PairDPDCharged() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + double single(int, int, int, int, double, double, double, double &) override; + void *extract(const char *, int &) override; + + protected: + double cut_global, temperature; + double special_sqrt[4]; + int seed; + double **cut; + double **cut_dpd, **cut_dpdsq; + double **cut_slater, **cut_slatersq; + double **a0, **gamma; + double **sigma; + class RanMars *random; + double cut_coul, qdist; + double lamda; + double g_ewald; + double **scale; + + virtual void allocate(); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp new file mode 100644 index 0000000000..60620efa24 --- /dev/null +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -0,0 +1,441 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Trung Dac Nguyen (ORNL) +------------------------------------------------------------------------- */ + +#include "pair_dpd_charged_gpu.h" + +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "gpu_extra.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "suffix.h" +#include "update.h" + +#include "ewald_const.h" +#include "kspace.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace EwaldConst; + +// External functions from cuda library for atom decomposition + +int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut, double *special_lj, const int inum, + const int nall, const int max_nbors, const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen); +void dpd_charged_gpu_clear(); +int **dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, + int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, + const bool vatom, int &host_start, int **ilist, int **jnum, + const double cpu_time, bool &success, double **host_v, + const double dtinvsqrt, const int seed, const int timestep, double *boxlo, + double *prd); +void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, + int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, + const bool vflag, const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, double **host_v, + const double dtinvsqrt, const int seed, const int timestep, const int nlocal, + double *boxlo, double *prd); +double dpd_charged_gpu_bytes(); + +static constexpr double EPSILON = 1.0e-10; + +//#define _USE_UNIFORM_SARU_LCG +//#define _USE_UNIFORM_SARU_TEA8 +//#define _USE_GAUSSIAN_SARU_LCG + +#if !defined(_USE_UNIFORM_SARU_LCG) && !defined(_USE_UNIFORM_SARU_TEA8) && \ + !defined(_USE_GAUSSIAN_SARU_LCG) +#define _USE_UNIFORM_SARU_LCG +#endif + +// References: +// 1. Y. Afshar, F. Schmid, A. Pishevar, S. Worley, Comput. Phys. Comm. 184 (2013), 1119–1128. +// 2. C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Comm. 230 (2011), 7191-7201. +// PRNG period = 3666320093*2^32 ~ 2^64 ~ 10^19 + +#define LCGA 0x4beb5d59 // Full period 32 bit LCG +#define LCGC 0x2600e1f7 +#define oWeylPeriod 0xda879add // Prime period 3666320093 +#define oWeylOffset 0x8009d14b +#define TWO_N32 0.232830643653869628906250e-9f /* 2^-32 */ + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] +// using the inherent LCG, then multiply u with sqrt(3) to "match" +// with a normal random distribution. +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +// Curly brackets to make variables local to the scope. +#ifdef _USE_UNIFORM_SARU_LCG +#define numtyp double +#define SQRT3 (numtyp) 1.7320508075688772935274463 +#define saru(seed1, seed2, seed, timestep, randnum) \ + { \ + unsigned int seed3 = seed + timestep; \ + seed3 ^= (seed1 << 7) ^ (seed2 >> 6); \ + seed2 += (seed1 >> 4) ^ (seed3 >> 15); \ + seed1 ^= (seed2 << 9) + (seed3 << 8); \ + seed3 ^= 0xA5366B4D * ((seed2 >> 11) ^ (seed1 << 1)); \ + seed2 += 0x72BE1579 * ((seed1 << 4) ^ (seed3 >> 16)); \ + seed1 ^= 0x3F38A6ED * ((seed3 >> 5) ^ (((signed int) seed2) >> 22)); \ + seed2 += seed1 * seed3; \ + seed1 += seed3 ^ (seed2 >> 2); \ + seed2 ^= ((signed int) seed2) >> 17; \ + unsigned int state = 0x79dedea3 * (seed1 ^ (((signed int) seed1) >> 14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int) state) >> 8); \ + state = state + (wstate * (wstate ^ 0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate >> 1); \ + state = LCGA * state + LCGC; \ + wstate = wstate + oWeylOffset + ((((signed int) wstate) >> 31) & oWeylPeriod); \ + unsigned int v = (state ^ (state >> 26)) + wstate; \ + unsigned int s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + randnum = SQRT3 * (s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0); \ + } +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns uniformly distributed random numbers u in [-1.0;1.0] using TEA8 +// then multiply u with sqrt(3) to "match" with a normal random distribution +// Afshar et al. mutlplies u in [-0.5;0.5] with sqrt(12) +#ifdef _USE_UNIFORM_SARU_TEA8 +#define numtyp double +#define SQRT3 (numtyp) 1.7320508075688772935274463 +#define k0 0xA341316C +#define k1 0xC8013EA4 +#define k2 0xAD90777D +#define k3 0x7E95761E +#define delta 0x9e3779b9 +#define rounds 8 +#define saru(seed1, seed2, seed, timestep, randnum) \ + { \ + unsigned int seed3 = seed + timestep; \ + seed3 ^= (seed1 << 7) ^ (seed2 >> 6); \ + seed2 += (seed1 >> 4) ^ (seed3 >> 15); \ + seed1 ^= (seed2 << 9) + (seed3 << 8); \ + seed3 ^= 0xA5366B4D * ((seed2 >> 11) ^ (seed1 << 1)); \ + seed2 += 0x72BE1579 * ((seed1 << 4) ^ (seed3 >> 16)); \ + seed1 ^= 0x3F38A6ED * ((seed3 >> 5) ^ (((signed int) seed2) >> 22)); \ + seed2 += seed1 * seed3; \ + seed1 += seed3 ^ (seed2 >> 2); \ + seed2 ^= ((signed int) seed2) >> 17; \ + unsigned int state = 0x79dedea3 * (seed1 ^ (((signed int) seed1) >> 14)); \ + unsigned int wstate = (state + seed2) ^ (((signed int) state) >> 8); \ + state = state + (wstate * (wstate ^ 0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate >> 1); \ + unsigned int sum = 0; \ + for (int i = 0; i < rounds; i++) { \ + sum += delta; \ + state += ((wstate << 4) + k0) ^ (wstate + sum) ^ ((wstate >> 5) + k1); \ + wstate += ((state << 4) + k2) ^ (state + sum) ^ ((state >> 5) + k3); \ + } \ + unsigned int v = (state ^ (state >> 26)) + wstate; \ + unsigned int s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + randnum = SQRT3 * (s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0); \ + } +#endif + +// specifically implemented for steps = 1; high = 1.0; low = -1.0 +// returns two uniformly distributed random numbers r1 and r2 in [-1.0;1.0], +// and uses the polar method (Marsaglia's) to transform to a normal random value +// This is used to compared with CPU DPD using RandMars::gaussian() +#ifdef _USE_GAUSSIAN_SARU_LCG +#define numtyp double +#define saru(seed1, seed2, seed, timestep, randnum) \ + { \ + unsigned int seed3 = seed + timestep; \ + seed3 ^= (seed1 << 7) ^ (seed2 >> 6); \ + seed2 += (seed1 >> 4) ^ (seed3 >> 15); \ + seed1 ^= (seed2 << 9) + (seed3 << 8); \ + seed3 ^= 0xA5366B4D * ((seed2 >> 11) ^ (seed1 << 1)); \ + seed2 += 0x72BE1579 * ((seed1 << 4) ^ (seed3 >> 16)); \ + seed1 ^= 0x3F38A6ED * ((seed3 >> 5) ^ (((signed int) seed2) >> 22)); \ + seed2 += seed1 * seed3; \ + seed1 += seed3 ^ (seed2 >> 2); \ + seed2 ^= ((signed int) seed2) >> 17; \ + unsigned int state = 0x12345678; \ + unsigned int wstate = 12345678; \ + state = 0x79dedea3 * (seed1 ^ (((signed int) seed1) >> 14)); \ + wstate = (state + seed2) ^ (((signed int) state) >> 8); \ + state = state + (wstate * (wstate ^ 0xdddf97f5)); \ + wstate = 0xABCB96F7 + (wstate >> 1); \ + unsigned int v, s; \ + numtyp r1, r2, rsq; \ + while (1) { \ + state = LCGA * state + LCGC; \ + wstate = wstate + oWeylOffset + ((((signed int) wstate) >> 31) & oWeylPeriod); \ + v = (state ^ (state >> 26)) + wstate; \ + s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + r1 = s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0; \ + state = LCGA * state + LCGC; \ + wstate = wstate + oWeylOffset + ((((signed int) wstate) >> 31) & oWeylPeriod); \ + v = (state ^ (state >> 26)) + wstate; \ + s = (signed int) ((v ^ (v >> 20)) * 0x6957f5a7); \ + r2 = s * TWO_N32 * (numtyp) 2.0 - (numtyp) 1.0; \ + rsq = r1 * r1 + r2 * r2; \ + if (rsq < (numtyp) 1.0) break; \ + } \ + numtyp fac = sqrt((numtyp) -2.0 * log(rsq) / rsq); \ + randnum = r2 * fac; \ + } +#endif + +/* ---------------------------------------------------------------------- */ + +PairDPDChargedGPU::PairDPDCharged(LAMMPS *lmp) : PairDPD(lmp), gpu_mode(GPU_FORCE) +{ + respa_enable = 0; + reinitflag = 0; + cpu_time = 0.0; + suffix_flag |= Suffix::GPU; + GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairDPDChargedGPU::~PairDPDChargedGPU() +{ + dpd_charged_gpu_clear(); +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDChargedGPU::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); + + int nall = atom->nlocal + atom->nghost; + int inum, host_start; + + double dtinvsqrt = 1.0 / sqrt(update->dt); + + bool success = true; + int *ilist, *numneigh, **firstneigh; + if (gpu_mode != GPU_FORCE) { + double sublo[3], subhi[3]; + if (domain->triclinic == 0) { + sublo[0] = domain->sublo[0]; + sublo[1] = domain->sublo[1]; + sublo[2] = domain->sublo[2]; + subhi[0] = domain->subhi[0]; + subhi[1] = domain->subhi[1]; + subhi[2] = domain->subhi[2]; + } else { + domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi); + } + inum = atom->nlocal; + firstneigh = dpd_charged_gpu_compute_n( + neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, atom->nspecial, + atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh, + cpu_time, success, atom->v, dtinvsqrt, seed, update->ntimestep, domain->boxlo, domain->prd); + } else { + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + dpd_charged_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, + eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->tag, + atom->v, dtinvsqrt, seed, update->ntimestep, atom->nlocal, domain->boxlo, + domain->prd); + } + if (!success) error->one(FLERR, "Insufficient memory on accelerator"); + + if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) + neighbor->build_topology(); + if (host_start < inum) { + cpu_time = platform::walltime(); + cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh); + cpu_time = platform::walltime() - cpu_time; + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairDPDChargedGPU::init_style() +{ + + // Repeat cutsq calculation because done after call to init_style + double maxcut = -1.0; + double mcut; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { + mcut = init_one(i, j); + mcut *= mcut; + if (mcut > maxcut) maxcut = mcut; + cutsq[i][j] = cutsq[j][i] = mcut; + } else + cutsq[i][j] = cutsq[j][i] = 0.0; + } + } + double cell_size = sqrt(maxcut) + neighbor->skin; + + int maxspecial = 0; + if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; + int mnf = 5e-2 * neighbor->oneatom; + int success = + dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, force->special_lj, atom->nlocal, + atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); + GPU_EXTRA::check_flag(success, error, world); + + if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); + +} + +/* ---------------------------------------------------------------------- */ + +double PairDPDChargedGPU::memory_usage() +{ + double bytes = Pair::memory_usage(); + return bytes + dpd_charged_gpu_bytes(); +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) +{ + int i, j, ii, jj, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double vxtmp, vytmp, vztmp, delvx, delvy, delvz; + double r2inv,forcedpd,forcecoul,factor_coul; + double grij,expm2,prefactor,t,erfc; + double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; + int *ilist,*jlist,*numneigh,**firstneigh; + double slater_term; + int *jlist; + tagint itag, jtag; + + double *q = atom->q; + double *special_coul = force->special_coul; + double qqrd2e = force->qqrd2e; + + evdwl = 0.0; + ecoul = 0.0; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + tagint *tag = atom->tag; + double *special_lj = force->special_lj; + double dtinvsqrt = 1.0 / sqrt(update->dt); + int timestep = (int) update->ntimestep; + + // loop over neighbors of my atoms + + for (ii = start; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + itag = tag[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + factor_sqrt = special_sqrt[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + jtype = type[j]; + jtag = tag[j]; + + // forces if below maximum cutoff + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + // apply DPD force if distance below DPD cutoff + if (rsq < cut_dpdsq[itype][jtype]) { + rinv = 1.0 / r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx * delvx + dely * delvy + delz * delvz; + wd = 1.0 - r / cut[itype][jtype]; + + unsigned int tag1 = itag, tag2 = jtag; + if (tag1 > tag2) { + tag1 = jtag; + tag2 = itag; + } + + randnum = 0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + forcedpd = a0[itype][jtype]*wd; + forcedpd -= gamma[itype][jtype]*wd*wd*dot*rinv; + forcedpd *= factor_dpd; + forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; + forcedpd *= rinv; + } else forcedpd = 0.0; + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species are charged + if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + r2inv = 1.0/rsq; + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); + prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); + forcecoul *= r2inv; + } else forcecoul = 0.0; + + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5 * a0[itype][jtype] * cut[itype][jtype] * wd * wd; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally_full(i, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } +} diff --git a/src/GPU/pair_dpd_charged_gpu.h b/src/GPU/pair_dpd_charged_gpu.h new file mode 100644 index 0000000000..6c755660a1 --- /dev/null +++ b/src/GPU/pair_dpd_charged_gpu.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(dpd/charged/gpu,PairDPDChargedGPU); +// clang-format on +#else + +#ifndef LMP_PAIR_DPD_CHARGED_GPU_H +#define LMP_PAIR_DPD_CHARGED_GPU_H + +#include "pair_dpd_charged.h" + +namespace LAMMPS_NS { + +class PairDPDChargedGPU : public PairDPDCharged { + public: + PairDPDChargedGPU(LAMMPS *lmp); + ~PairDPDChargedGPU() override; + void cpu_compute(int, int, int, int, int *, int *, int **); + void compute(int, int) override; + void init_style() override; + double memory_usage() override; + + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + + private: + int gpu_mode; + double cpu_time; +}; + +} // namespace LAMMPS_NS +#endif +#endif From 9b14a880dca2f6f7bc138621a72eef435b24f953 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 31 May 2024 17:07:22 +0200 Subject: [PATCH 136/258] charge pointer and corrections --- lib/gpu/lal_dpd_charged.cpp | 62 ++++++++++++++++++++++++-------- lib/gpu/lal_dpd_charged.cu | 14 ++++++-- lib/gpu/lal_dpd_charged.h | 8 +++-- lib/gpu/lal_dpd_charged_ext.cpp | 4 +-- src/GPU/pair_dpd_charged_gpu.cpp | 30 ++++++++++++---- 5 files changed, 90 insertions(+), 28 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 1f5209852b..a9b1aa886f 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -14,36 +14,36 @@ ***************************************************************************/ #if defined(USE_OPENCL) -#include "dpd_cl.h" +#include "dpd_charged_cl.h" #elif defined(USE_CUDART) const char *dpd=0; #else -#include "dpd_cubin.h" +#include "dpd_charged_cubin.h" #endif -#include "lal_dpd.h" +#include "lal_dpd_charged.h" #include namespace LAMMPS_AL { -#define DPDT DPD +#define DPDChargedT DPDCharged extern Device device; template -DPDT::DPD() : BaseDPD(), _allocated(false) { +DPDChargedT::DPDCharged() : BaseDPD(), _allocated(false) { } template -DPDT::~DPD() { +DPDChargedT::~DPDCharged() { clear(); } template -int DPDT::bytes_per_atom(const int max_nbors) const { +int DPDChargedT::bytes_per_atom(const int max_nbors) const { return this->bytes_per_atom_atomic(max_nbors); } template -int DPDT::init(const int ntypes, +int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, double *host_special_lj, @@ -122,7 +122,7 @@ int DPDT::init(const int ntypes, } template -void DPDT::clear() { +void DPDChargedT::clear() { if (!_allocated) return; _allocated=false; @@ -135,7 +135,7 @@ void DPDT::clear() { } template -double DPDT::host_memory_usage() const { +double DPDChargedT::host_memory_usage() const { return this->host_memory_usage_atomic()+sizeof(DPD); } @@ -143,7 +143,28 @@ double DPDT::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -int DPDT::loop(const int eflag, const int vflag) { +int DPDChargedT::loop(const int eflag, const int vflag) { + + int nall = this->atom->nall(); + // signal that we need to transfer extra data from the host + + this->atom->extra_data_unavail(); + + numtyp4 *pextra=reinterpret_cast(&(this->atom->extra[0])); + + int n = 0; + int nstride = 1; + for (int i = 0; i < nall; i++) { + int idx = n+i*nstride; + numtyp4 v; + v.x = q[i]; + v.y = 0; + v.z = 0; + v.w = 0; + pextra[idx] = v; + } + this->atom->add_extra_data(); + // Compute the block size and grid size to keep all cores busy const int BX=this->block_size(); int GX=static_cast(ceil(static_cast(this->ans->inum())/ @@ -154,7 +175,7 @@ int DPDT::loop(const int eflag, const int vflag) { this->time_pair.start(); if (shared_types) { this->k_pair_sel->set_size(GX,BX); - this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, &sp_sqrt, + this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, @@ -162,7 +183,7 @@ int DPDT::loop(const int eflag, const int vflag) { &this->_tstat_only, &this->_threads_per_atom); } else { this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj, &sp_sqrt, + this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, @@ -174,7 +195,7 @@ int DPDT::loop(const int eflag, const int vflag) { } template -void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, +void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut) { UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), @@ -183,5 +204,16 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, host_sigma,host_cut); } -template class DPD; +// --------------------------------------------------------------------------- +// Get the extra data pointers from host +// --------------------------------------------------------------------------- + +template +void DPDChargedT::get_extra_data(double *host_q) { + q = host_q; } + +template class DPDCharged; +} + + diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index c6fd4f0e46..e4caa49dd1 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -161,7 +161,8 @@ _texture_2d( vel_tex,int4); } #endif -__kernel void k_dpd(const __global numtyp4 *restrict x_, +__kernel void k_dpd_charged(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff, const int lj_types, const __global numtyp *restrict sp_lj, @@ -201,6 +202,8 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_, numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i]; int itag=iv.w; + const numtyp qi = extra[i].x; + numtyp factor_dpd, factor_sqrt; for ( ; nbor tag2) { tag1 = jtag; tag2 = itag; @@ -279,7 +284,8 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_, ans,engv); } -__kernel void k_dpd_fast(const __global numtyp4 *restrict x_, +__kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff_in, const __global numtyp *restrict sp_lj_in, const __global numtyp *restrict sp_sqrt_in, @@ -341,6 +347,8 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i]; int itag=iv.w; + const numtyp qi = extra[i].x; + #ifndef ONETYPE numtyp factor_dpd, factor_sqrt; #endif @@ -382,6 +390,8 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_, #endif numtyp wd = (numtyp)1.0 - r/coeffw; + const numtyp qj = extra[j].x; + unsigned int tag1=itag, tag2=jtag; if (tag1 > tag2) { tag1 = jtag; tag2 = itag; diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 2220a3663d..ca955b24f2 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -63,6 +63,10 @@ class DPDCharged : public BaseDPD { UCL_D_Vec coeff; UCL_D_Vec cutsq; + UCL_D_Vec cut_dpd; + UCL_D_Vec cut_dpdsq; + UCL_D_Vec cut_slater; + UCL_D_Vec cut_slatersq; /// Special LJ values UCL_D_Vec sp_lj, sp_sqrt; @@ -76,8 +80,8 @@ class DPDCharged : public BaseDPD { /// Only used for thermostat int _tstat_only; - /// pointer to host data of charge - double * + /// pointer to host data for atom charge + double *q; private: bool _allocated; diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index d4ab7f8e36..d6473c9f68 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -17,12 +17,12 @@ #include #include -#include "lal_dpd.h" +#include "lal_dpd_charged.h" using namespace std; using namespace LAMMPS_AL; -static DPD DPDCMF; +static DPDCharged DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index 60620efa24..e5ad7de8cc 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -277,6 +277,14 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) void PairDPDChargedGPU::init_style() { + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); + if (!atom->q_flag) + error->all(FLERR,"Pair style coul/slater/long requires atom attribute q"); + // ensure use of KSpace long-range solver, set g_ewald + if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + // Repeat cutsq calculation because done after call to init_style double maxcut = -1.0; double mcut; @@ -319,13 +327,14 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag int *numneigh, int **firstneigh) { int i, j, ii, jj, jnum, itype, jtype; - double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double qtmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair; double vxtmp, vytmp, vztmp, delvx, delvy, delvz; double r2inv,forcedpd,forcecoul,factor_coul; double grij,expm2,prefactor,t,erfc; double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; int *ilist,*jlist,*numneigh,**firstneigh; double slater_term; + int *jlist; tagint itag, jtag; @@ -422,19 +431,26 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag forcecoul *= r2inv; } else forcecoul = 0.0; + fpair = forcedpd + forcecoul; + f[i][0] += delx * fpair; f[i][1] += dely * fpair; f[i][2] += delz * fpair; if (eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - evdwl = 0.5 * a0[itype][jtype] * cut[itype][jtype] * wd * wd; - evdwl *= factor_dpd; + if (rsq < cut_dpdsq[itype][jtype]) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } else evdwl = 0.0; + + if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } else ecoul = 0.0; } - if (evflag) ev_tally_full(i, evdwl, 0.0, fpair, delx, dely, delz); + if (evflag) ev_tally_full(i, evdwl, ecoul, fpair, delx, dely, delz); } } } From 7df21a0e7933e3273186b058c76ccf3bba8ac6b2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 31 May 2024 12:11:20 -0400 Subject: [PATCH 137/258] remove unused variables --- src/ML-IAP/mliap_descriptor_ace.cpp | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp index aa30ac3f81..fd059b822b 100644 --- a/src/ML-IAP/mliap_descriptor_ace.cpp +++ b/src/ML-IAP/mliap_descriptor_ace.cpp @@ -136,7 +136,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } @@ -144,7 +143,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielemx = data->ielems[ii]; const int jnum = data->numneighs[ii]; delete acemlimpl->ace; @@ -184,7 +182,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } @@ -193,7 +190,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data) // BEGIN force loop for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielem = data->ielems[ii]; delete acemlimpl->ace; acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set); acemlimpl->ace->compute_projections = 1; @@ -268,7 +264,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } @@ -276,7 +271,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielem = data->ielems[ii]; delete acemlimpl->ace; acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set); acemlimpl->ace->compute_projections = 1; @@ -327,14 +321,12 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) int nei = 0; int jtmp = 0; for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) { - int itmp = data->iatoms[iitmp]; jtmp = data->numneighs[iitmp]; nei = nei + jtmp; if (jtmp > max_jnum) { max_jnum = jtmp; } } for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; - const int ielem = data->ielems[ii]; delete acemlimpl->ace; acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set); acemlimpl->ace->compute_projections = 1; @@ -349,7 +341,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) } } - const int *const jlist = data->lmp_firstneigh[ii]; const int jnum = data->numneighs[ii]; acemlimpl->ace->resize_neighbours_cache(jnum); acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], @@ -363,11 +354,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) ij = ij0; for (int jj = 0; jj < data->numneighs[ii]; jj++) { - const int jt = data->jatoms[ij]; - - const int j = jlist[jj]; - int yoffset = ndescriptors; - int zoffset = ndescriptors * 2; for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) { DOUBLE_TYPE fx_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 0); DOUBLE_TYPE fy_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 1); From 7258b2972a3d7e743ebbaf9135c02b20d0d67963 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 2 Jun 2024 04:39:08 -0400 Subject: [PATCH 138/258] small LAMMPS-gui build documentation updates --- doc/src/Tools.rst | 33 +++++++++++++++++---------------- 1 file changed, 17 insertions(+), 16 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 49022a4ee9..a409c7a21e 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -709,8 +709,8 @@ CMake is required. The LAMMPS GUI has been successfully compiled and tested on: - Ubuntu Linux 20.04LTS x86_64 using GCC 9, Qt version 5.12 -- Fedora Linux 38 x86\_64 using GCC 13 and Clang 16, Qt version 5.15LTS -- Fedora Linux 38 x86\_64 using GCC 13, Qt version 6.5LTS +- Fedora Linux 40 x86\_64 using GCC 14 and Clang 17, Qt version 5.15LTS +- Fedora Linux 40 x86\_64 using GCC 14, Qt version 6.5LTS - Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64, Qt version 5.15LTS - Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36, Qt version 5.15LTS - Windows 10 and 11 x86_64 with MinGW / GCC 10.0 cross-compiler on Fedora 38, Qt version 5.15LTS @@ -752,22 +752,23 @@ if necessary. When both, Qt5 and Qt6 are available, Qt6 will be preferred unless ``-D LAMMPS_GUI_USE_QT5=yes`` is set. It should be possible to build the LAMMPS GUI as a standalone -compilation (e.g. when LAMMPS has been compiled with traditional make), -then the CMake configuration needs to be told where to find the LAMMPS +compilation (e.g. when LAMMPS has been compiled with traditional make). +Then the CMake configuration needs to be told where to find the LAMMPS headers and the LAMMPS library, via ``-D LAMMPS_SOURCE_DIR=/path/to/lammps/src``. CMake will try to guess a build folder with the LAMMPS library from that path, but it can also be set with ``-D LAMMPS_LIB_DIR=/path/to/lammps/lib``. Rather than linking to the LAMMPS library during compilation, it is also -possible to compile the GUI with a plugin loader library that will load +possible to compile the GUI with a plugin loader that will load the LAMMPS library dynamically at runtime during the start of the GUI from a shared library; e.g. ``liblammps.so`` or ``liblammps.dylib`` or ``liblammps.dll`` (depending on the operating system). This has the -advantage that the LAMMPS library can be updated LAMMPS without having -to recompile the GUI. The ABI of the LAMMPS C-library interface is very -stable and generally backward compatible. This feature is enabled by -setting ``-D LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D +advantage that the LAMMPS library can be built from updated or modified +LAMMPS source without having to recompile the GUI. The ABI of the +LAMMPS C-library interface is very stable and generally backward +compatible. This feature is enabled by setting +``-D LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader``. Typically, this would be the ``examples/COUPLE/plugin`` folder of the LAMMPS distribution. @@ -779,8 +780,8 @@ macOS """"" When building on macOS, the build procedure will try to manufacture a -drag-n-drop installer, LAMMPS-macOS-multiarch.dmg, when using the 'dmg' -target (i.e. ``cmake --build --target dmg`` or ``make dmg``. +drag-n-drop installer, ``LAMMPS-macOS-multiarch.dmg``, when using the +'dmg' target (i.e. ``cmake --build --target dmg`` or ``make dmg``. To build multi-arch executables that will run on both, arm64 and x86_64 architectures natively, it is necessary to set the CMake variable ``-D @@ -820,11 +821,11 @@ and LAMMPS GUI can be launched from anywhere from the command line. The standard CMake build procedure can be applied and the ``mingw-cross.cmake`` preset used. By using ``mingw64-cmake`` the CMake command will automatically include a suitable CMake toolset file (the -regular cmake command can be used after that). After building the -libraries and executables, you can build the target 'zip' -(i.e. ``cmake --build --target zip`` or ``make zip`` -to stage all installed files into a LAMMPS_GUI folder and then -run a script to copy all required dependencies, some other files, +regular cmake command can be used after that to modify the configuration +settings, if needed). After building the libraries and executables, +you can build the target 'zip' (i.e. ``cmake --build --target zip`` +or ``make zip`` to stage all installed files into a LAMMPS_GUI folder +and then run a script to copy all required dependencies, some other files, and create a zip file from it. Linux From 34a037ccfb228f8a3cd6f9e6543fea1bba7bacc9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 2 Jun 2024 09:41:58 -0400 Subject: [PATCH 139/258] workaround for xdg-open and incompatible shared libs --- cmake/packaging/build_linux_tgz.sh | 2 + cmake/packaging/linux_wrapper.sh | 14 +- cmake/packaging/xdg-open | 1074 ++++++++++++++++++++++++++++ 3 files changed, 1084 insertions(+), 6 deletions(-) create mode 100755 cmake/packaging/xdg-open diff --git a/cmake/packaging/build_linux_tgz.sh b/cmake/packaging/build_linux_tgz.sh index 48e3017f61..ea2fb7fb10 100755 --- a/cmake/packaging/build_linux_tgz.sh +++ b/cmake/packaging/build_linux_tgz.sh @@ -59,12 +59,14 @@ done echo "Set up wrapper script" MYDIR=$(dirname "$0") +cp ${MYDIR}/xdg-open ${DESTDIR}/bin cp ${MYDIR}/linux_wrapper.sh ${DESTDIR}/bin for s in ${DESTDIR}/bin/* do \ EXE=$(basename $s) test ${EXE} = linux_wrapper.sh && continue test ${EXE} = qt.conf && continue + test ${EXE} = xdg-open && continue ln -s bin/linux_wrapper.sh ${DESTDIR}/${EXE} done diff --git a/cmake/packaging/linux_wrapper.sh b/cmake/packaging/linux_wrapper.sh index a679030188..b777c09eb1 100755 --- a/cmake/packaging/linux_wrapper.sh +++ b/cmake/packaging/linux_wrapper.sh @@ -4,15 +4,17 @@ # reset locale to avoid problems with decimal numbers export LC_ALL=C -BASEDIR=$(dirname "$0") -EXENAME=$(basename "$0") +BASEDIR="$(dirname "$0")" +EXENAME="$(basename "$0")" + +PATH="${BASEDIR}/bin:${PATH}" # append to LD_LIBRARY_PATH to prefer local (newer) libs -LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${BASEDIR}/lib +LD_LIBRARY_PATH="${LD_LIBRARY_PATH}:${BASEDIR}/lib" # set some environment variables for LAMMPS etc. -LAMMPS_POTENTIALS=${BASEDIR}/share/lammps/potentials -MSI2LMP_LIBRARY=${BASEDIR}/share/lammps/frc_files -export LD_LIBRARY_PATH LAMMPS_POTENTIALS MSI2LMP_LIBRARY +LAMMPS_POTENTIALS="${BASEDIR}/share/lammps/potentials" +MSI2LMP_LIBRARY="${BASEDIR}/share/lammps/frc_files" +export LD_LIBRARY_PATH LAMMPS_POTENTIALS MSI2LMP_LIBRARY PATH exec "${BASEDIR}/bin/${EXENAME}" "$@" diff --git a/cmake/packaging/xdg-open b/cmake/packaging/xdg-open new file mode 100755 index 0000000000..d282bb3d11 --- /dev/null +++ b/cmake/packaging/xdg-open @@ -0,0 +1,1074 @@ +#!/usr/bin/sh +#--------------------------------------------- +# xdg-open +# +# Utility script to open a URL in the registered default application. +# +# Refer to the usage() function below for usage. +# +# Copyright 2009-2010, Fathi Boudra +# Copyright 2009-2016, Rex Dieter +# Copyright 2006, Kevin Krammer +# Copyright 2006, Jeremy White +# +# LICENSE: +# +# Permission is hereby granted, free of charge, to any person obtaining a +# copy of this software and associated documentation files (the "Software"), +# to deal in the Software without restriction, including without limitation +# the rights to use, copy, modify, merge, publish, distribute, sublicense, +# and/or sell copies of the Software, and to permit persons to whom the +# Software is furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included +# in all copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS +# OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL +# THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR +# OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, +# ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR +# OTHER DEALINGS IN THE SOFTWARE. +# +#--------------------------------------------- + +NEW_LIBRARY_PATH="/usr/local/lib64" +for s in $(echo $LD_LIBRARY_PATH | sed -e 's/:/ /g') +do \ + echo $s | grep LAMMPS_GUI > /dev/null || NEW_LIBRARY_PATH="${NEW_LIBRARY_PATH}:$s" +done +export LD_LIBRARY_PATH="${NEW_LIBRARY_PATH}" +unset NEW_LIBRARY_PATH + +manualpage() +{ +cat << _MANUALPAGE +Name + + xdg-open - opens a file or URL in the user's preferred + application + +Synopsis + + xdg-open { file | URL } + + xdg-open { --help | --manual | --version } + +Description + + xdg-open opens a file or URL in the user's preferred + application. If a URL is provided the URL will be opened in the + user's preferred web browser. If a file is provided the file + will be opened in the preferred application for files of that + type. xdg-open supports file, ftp, http and https URLs. + + xdg-open is for use inside a desktop session only. It is not + recommended to use xdg-open as root. + +Options + + --help + Show command synopsis. + + --manual + Show this manual page. + + --version + Show the xdg-utils version information. + +Exit Codes + + An exit code of 0 indicates success while a non-zero exit code + indicates failure. The following failure codes can be returned: + + 1 + Error in command line syntax. + + 2 + One of the files passed on the command line did not + exist. + + 3 + A required tool could not be found. + + 4 + The action failed. + +See Also + + xdg-mime(1), xdg-settings(1), MIME applications associations + specification + +Examples + +xdg-open 'http://www.freedesktop.org/' + + Opens the freedesktop.org website in the user's default + browser. + +xdg-open /tmp/foobar.png + + Opens the PNG image file /tmp/foobar.png in the user's default + image viewing application. +_MANUALPAGE +} + +usage() +{ +cat << _USAGE + xdg-open - opens a file or URL in the user's preferred + application + +Synopsis + + xdg-open { file | URL } + + xdg-open { --help | --manual | --version } + +_USAGE +} + +#@xdg-utils-common@ + +#---------------------------------------------------------------------------- +# Common utility functions included in all XDG wrapper scripts +#---------------------------------------------------------------------------- + +DEBUG() +{ + [ -z "${XDG_UTILS_DEBUG_LEVEL}" ] && return 0; + [ ${XDG_UTILS_DEBUG_LEVEL} -lt $1 ] && return 0; + shift + echo "$@" >&2 +} + +# This handles backslashes but not quote marks. +first_word() +{ + read first rest + echo "$first" +} + +#------------------------------------------------------------- +# map a binary to a .desktop file +binary_to_desktop_file() +{ + search="${XDG_DATA_HOME:-$HOME/.local/share}:${XDG_DATA_DIRS:-/usr/local/share:/usr/share}" + binary="`which "$1"`" + binary="`readlink -f "$binary"`" + base="`basename "$binary"`" + IFS=: + for dir in $search; do + unset IFS + [ "$dir" ] || continue + [ -d "$dir/applications" ] || [ -d "$dir/applnk" ] || continue + for file in "$dir"/applications/*.desktop "$dir"/applications/*/*.desktop "$dir"/applnk/*.desktop "$dir"/applnk/*/*.desktop; do + [ -r "$file" ] || continue + # Check to make sure it's worth the processing. + grep -q "^Exec.*$base" "$file" || continue + # Make sure it's a visible desktop file (e.g. not "preferred-web-browser.desktop"). + grep -Eq "^(NoDisplay|Hidden)=true" "$file" && continue + command="`grep -E "^Exec(\[[^]=]*])?=" "$file" | cut -d= -f 2- | first_word`" + command="`which "$command"`" + if [ x"`readlink -f "$command"`" = x"$binary" ]; then + # Fix any double slashes that got added path composition + echo "$file" | sed -e 's,//*,/,g' + return + fi + done + done +} + +#------------------------------------------------------------- +# map a .desktop file to a binary +desktop_file_to_binary() +{ + search="${XDG_DATA_HOME:-$HOME/.local/share}:${XDG_DATA_DIRS:-/usr/local/share:/usr/share}" + desktop="`basename "$1"`" + IFS=: + for dir in $search; do + unset IFS + [ "$dir" ] && [ -d "$dir/applications" ] || [ -d "$dir/applnk" ] || continue + # Check if desktop file contains - + if [ "${desktop#*-}" != "$desktop" ]; then + vendor=${desktop%-*} + app=${desktop#*-} + if [ -r $dir/applications/$vendor/$app ]; then + file_path=$dir/applications/$vendor/$app + elif [ -r $dir/applnk/$vendor/$app ]; then + file_path=$dir/applnk/$vendor/$app + fi + fi + if test -z "$file_path" ; then + for indir in "$dir"/applications/ "$dir"/applications/*/ "$dir"/applnk/ "$dir"/applnk/*/; do + file="$indir/$desktop" + if [ -r "$file" ]; then + file_path=$file + break + fi + done + fi + if [ -r "$file_path" ]; then + # Remove any arguments (%F, %f, %U, %u, etc.). + command="`grep -E "^Exec(\[[^]=]*])?=" "$file_path" | cut -d= -f 2- | first_word`" + command="`which "$command"`" + readlink -f "$command" + return + fi + done +} + +#------------------------------------------------------------- +# Exit script on successfully completing the desired operation + +exit_success() +{ + if [ $# -gt 0 ]; then + echo "$@" + echo + fi + + exit 0 +} + + +#----------------------------------------- +# Exit script on malformed arguments, not enough arguments +# or missing required option. +# prints usage information + +exit_failure_syntax() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + echo "Try 'xdg-open --help' for more information." >&2 + else + usage + echo "Use 'man xdg-open' or 'xdg-open --manual' for additional info." + fi + + exit 1 +} + +#------------------------------------------------------------- +# Exit script on missing file specified on command line + +exit_failure_file_missing() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 2 +} + +#------------------------------------------------------------- +# Exit script on failure to locate necessary tool applications + +exit_failure_operation_impossible() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 3 +} + +#------------------------------------------------------------- +# Exit script on failure returned by a tool application + +exit_failure_operation_failed() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 4 +} + +#------------------------------------------------------------ +# Exit script on insufficient permission to read a specified file + +exit_failure_file_permission_read() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 5 +} + +#------------------------------------------------------------ +# Exit script on insufficient permission to write a specified file + +exit_failure_file_permission_write() +{ + if [ $# -gt 0 ]; then + echo "xdg-open: $@" >&2 + fi + + exit 6 +} + +check_input_file() +{ + if [ ! -e "$1" ]; then + exit_failure_file_missing "file '$1' does not exist" + fi + if [ ! -r "$1" ]; then + exit_failure_file_permission_read "no permission to read file '$1'" + fi +} + +check_vendor_prefix() +{ + file_label="$2" + [ -n "$file_label" ] || file_label="filename" + file=`basename "$1"` + case "$file" in + [[:alpha:]]*-*) + return + ;; + esac + + echo "xdg-open: $file_label '$file' does not have a proper vendor prefix" >&2 + echo 'A vendor prefix consists of alpha characters ([a-zA-Z]) and is terminated' >&2 + echo 'with a dash ("-"). An example '"$file_label"' is '"'example-$file'" >&2 + echo "Use --novendor to override or 'xdg-open --manual' for additional info." >&2 + exit 1 +} + +check_output_file() +{ + # if the file exists, check if it is writeable + # if it does not exists, check if we are allowed to write on the directory + if [ -e "$1" ]; then + if [ ! -w "$1" ]; then + exit_failure_file_permission_write "no permission to write to file '$1'" + fi + else + DIR=`dirname "$1"` + if [ ! -w "$DIR" ] || [ ! -x "$DIR" ]; then + exit_failure_file_permission_write "no permission to create file '$1'" + fi + fi +} + +#---------------------------------------- +# Checks for shared commands, e.g. --help + +check_common_commands() +{ + while [ $# -gt 0 ] ; do + parm="$1" + shift + + case "$parm" in + --help) + usage + echo "Use 'man xdg-open' or 'xdg-open --manual' for additional info." + exit_success + ;; + + --manual) + manualpage + exit_success + ;; + + --version) + echo "xdg-open 1.1.3+" + exit_success + ;; + esac + done +} + +check_common_commands "$@" + +[ -z "${XDG_UTILS_DEBUG_LEVEL}" ] && unset XDG_UTILS_DEBUG_LEVEL; +if [ ${XDG_UTILS_DEBUG_LEVEL-0} -lt 1 ]; then + # Be silent + xdg_redirect_output=" > /dev/null 2> /dev/null" +else + # All output to stderr + xdg_redirect_output=" >&2" +fi + +#-------------------------------------- +# Checks for known desktop environments +# set variable DE to the desktop environments name, lowercase + +detectDE() +{ + # see https://bugs.freedesktop.org/show_bug.cgi?id=34164 + unset GREP_OPTIONS + + if [ -n "${XDG_CURRENT_DESKTOP}" ]; then + case "${XDG_CURRENT_DESKTOP}" in + # only recently added to menu-spec, pre-spec X- still in use + Cinnamon|X-Cinnamon) + DE=cinnamon; + ;; + ENLIGHTENMENT) + DE=enlightenment; + ;; + # GNOME, GNOME-Classic:GNOME, or GNOME-Flashback:GNOME + GNOME*) + DE=gnome; + ;; + KDE) + DE=kde; + ;; + DEEPIN|Deepin|deepin) + DE=deepin; + ;; + LXDE) + DE=lxde; + ;; + LXQt) + DE=lxqt; + ;; + MATE) + DE=mate; + ;; + XFCE) + DE=xfce + ;; + X-Generic) + DE=generic + ;; + esac + fi + + if [ x"$DE" = x"" ]; then + # classic fallbacks + if [ x"$KDE_FULL_SESSION" != x"" ]; then DE=kde; + elif [ x"$GNOME_DESKTOP_SESSION_ID" != x"" ]; then DE=gnome; + elif [ x"$MATE_DESKTOP_SESSION_ID" != x"" ]; then DE=mate; + elif `dbus-send --print-reply --dest=org.freedesktop.DBus /org/freedesktop/DBus org.freedesktop.DBus.GetNameOwner string:org.gnome.SessionManager > /dev/null 2>&1` ; then DE=gnome; + elif xprop -root _DT_SAVE_MODE 2> /dev/null | grep ' = \"xfce4\"$' >/dev/null 2>&1; then DE=xfce; + elif xprop -root 2> /dev/null | grep -i '^xfce_desktop_window' >/dev/null 2>&1; then DE=xfce + elif echo $DESKTOP | grep -q '^Enlightenment'; then DE=enlightenment; + elif [ x"$LXQT_SESSION_CONFIG" != x"" ]; then DE=lxqt; + fi + fi + + if [ x"$DE" = x"" ]; then + # fallback to checking $DESKTOP_SESSION + case "$DESKTOP_SESSION" in + gnome) + DE=gnome; + ;; + LXDE|Lubuntu) + DE=lxde; + ;; + MATE) + DE=mate; + ;; + xfce|xfce4|'Xfce Session') + DE=xfce; + ;; + esac + fi + + if [ x"$DE" = x"" ]; then + # fallback to uname output for other platforms + case "$(uname 2>/dev/null)" in + CYGWIN*) + DE=cygwin; + ;; + Darwin) + DE=darwin; + ;; + esac + fi + + if [ x"$DE" = x"gnome" ]; then + # gnome-default-applications-properties is only available in GNOME 2.x + # but not in GNOME 3.x + which gnome-default-applications-properties > /dev/null 2>&1 || DE="gnome3" + fi + + if [ -f "$XDG_RUNTIME_DIR/flatpak-info" ]; then + DE="flatpak" + fi +} + +#---------------------------------------------------------------------------- +# kfmclient exec/openURL can give bogus exit value in KDE <= 3.5.4 +# It also always returns 1 in KDE 3.4 and earlier +# Simply return 0 in such case + +kfmclient_fix_exit_code() +{ + version=`LC_ALL=C.UTF-8 kde-config --version 2>/dev/null | grep '^KDE'` + major=`echo $version | sed 's/KDE.*: \([0-9]\).*/\1/'` + minor=`echo $version | sed 's/KDE.*: [0-9]*\.\([0-9]\).*/\1/'` + release=`echo $version | sed 's/KDE.*: [0-9]*\.[0-9]*\.\([0-9]\).*/\1/'` + test "$major" -gt 3 && return $1 + test "$minor" -gt 5 && return $1 + test "$release" -gt 4 && return $1 + return 0 +} + +#---------------------------------------------------------------------------- +# Returns true if there is a graphical display attached. + +has_display() +{ + if [ -n "$DISPLAY" ] || [ -n "$WAYLAND_DISPLAY" ]; then + return 0 + else + return 1 + fi +} + +# This handles backslashes but not quote marks. +last_word() +{ + read first rest + echo "$rest" +} + +# Get the value of a key in a desktop file's Desktop Entry group. +# Example: Use get_key foo.desktop Exec +# to get the values of the Exec= key for the Desktop Entry group. +get_key() +{ + local file="${1}" + local key="${2}" + local desktop_entry="" + + IFS_="${IFS}" + IFS="" + while read line + do + case "$line" in + "[Desktop Entry]") + desktop_entry="y" + ;; + # Reset match flag for other groups + "["*) + desktop_entry="" + ;; + "${key}="*) + # Only match Desktop Entry group + if [ -n "${desktop_entry}" ] + then + echo "${line}" | cut -d= -f 2- + fi + esac + done < "${file}" + IFS="${IFS_}" +} + +# Returns true if argument is a file:// URL or path +is_file_url_or_path() +{ + if echo "$1" | grep -q '^file://' \ + || ! echo "$1" | grep -Eq '^[[:alpha:]][[:alpha:][:digit:]+\.\-]*:'; then + return 0 + else + return 1 + fi +} + +# If argument is a file URL, convert it to a (percent-decoded) path. +# If not, leave it as it is. +file_url_to_path() +{ + local file="$1" + if echo "$file" | grep -q '^file://\(localhost\)\?/'; then + file=${file#file://localhost} + file=${file#file://} + file=${file%%#*} + file=$(echo "$file" | sed -r 's/\?.*$//') + local printf=printf + if [ -x /usr/bin/printf ]; then + printf=/usr/bin/printf + fi + file=$($printf "$(echo "$file" | sed -e 's@%\([a-f0-9A-F]\{2\}\)@\\x\1@g')") + fi + echo "$file" +} + +open_cygwin() +{ + cygstart "$1" + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_darwin() +{ + open "$1" + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_kde() +{ + if [ -n "${KDE_SESSION_VERSION}" ]; then + case "${KDE_SESSION_VERSION}" in + 4) + kde-open "$1" + ;; + 5) + kde-open${KDE_SESSION_VERSION} "$1" + ;; + esac + else + kfmclient exec "$1" + kfmclient_fix_exit_code $? + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_deepin() +{ + if dde-open -version >/dev/null 2>&1; then + dde-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_gnome3() +{ + if gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_gnome() +{ + if gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + elif gnome-open --help 2>/dev/null 1>&2; then + gnome-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_mate() +{ + if gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + elif mate-open --help 2>/dev/null 1>&2; then + mate-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_xfce() +{ + if exo-open --help 2>/dev/null 1>&2; then + exo-open "$1" + elif gio help open 2>/dev/null 1>&2; then + gio open "$1" + elif gvfs-open --help 2>/dev/null 1>&2; then + gvfs-open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_enlightenment() +{ + if enlightenment_open --help 2>/dev/null 1>&2; then + enlightenment_open "$1" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_flatpak() +{ + gdbus call --session \ + --dest org.freedesktop.portal.Desktop \ + --object-path /org/freedesktop/portal/desktop \ + --method org.freedesktop.portal.OpenURI.OpenURI \ + "" "$1" {} + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +#----------------------------------------- +# Recursively search .desktop file + +search_desktop_file() +{ + local default="$1" + local dir="$2" + local target="$3" + + local file="" + # look for both vendor-app.desktop, vendor/app.desktop + if [ -r "$dir/$default" ]; then + file="$dir/$default" + elif [ -r "$dir/`echo $default | sed -e 's|-|/|'`" ]; then + file="$dir/`echo $default | sed -e 's|-|/|'`" + fi + + if [ -r "$file" ] ; then + command="$(get_key "${file}" "Exec" | first_word)" + command_exec=`which $command 2>/dev/null` + icon="$(get_key "${file}" "Icon")" + # FIXME: Actually LC_MESSAGES should be used as described in + # http://standards.freedesktop.org/desktop-entry-spec/latest/ar01s04.html + localised_name="$(get_key "${file}" "Name")" + set -- $(get_key "${file}" "Exec" | last_word) + # We need to replace any occurrence of "%f", "%F" and + # the like by the target file. We examine each + # argument and append the modified argument to the + # end then shift. + local args=$# + local replaced=0 + while [ $args -gt 0 ]; do + case $1 in + %[c]) + replaced=1 + arg="${localised_name}" + shift + set -- "$@" "$arg" + ;; + %[fFuU]) + replaced=1 + arg="$target" + shift + set -- "$@" "$arg" + ;; + %[i]) + replaced=1 + shift + set -- "$@" "--icon" "$icon" + ;; + *) + arg="$1" + shift + set -- "$@" "$arg" + ;; + esac + args=$(( $args - 1 )) + done + [ $replaced -eq 1 ] || set -- "$@" "$target" + "$command_exec" "$@" + + if [ $? -eq 0 ]; then + exit_success + fi + fi + + for d in "$dir/"*/; do + [ -d "$d" ] && search_desktop_file "$default" "$d" "$target" + done +} + + +open_generic_xdg_mime() +{ + filetype="$2" + default=`xdg-mime query default "$filetype"` + if [ -n "$default" ] ; then + xdg_user_dir="$XDG_DATA_HOME" + [ -n "$xdg_user_dir" ] || xdg_user_dir="$HOME/.local/share" + + xdg_system_dirs="$XDG_DATA_DIRS" + [ -n "$xdg_system_dirs" ] || xdg_system_dirs=/usr/local/share/:/usr/share/ + +DEBUG 3 "$xdg_user_dir:$xdg_system_dirs" + for x in `echo "$xdg_user_dir:$xdg_system_dirs" | sed 's/:/ /g'`; do + search_desktop_file "$default" "$x/applications/" "$1" + done + fi +} + +open_generic_xdg_file_mime() +{ + filetype=`xdg-mime query filetype "$1" | sed "s/;.*//"` + open_generic_xdg_mime "$1" "$filetype" +} + +open_generic_xdg_x_scheme_handler() +{ + scheme="`echo $1 | sed -n 's/\(^[[:alnum:]+\.-]*\):.*$/\1/p'`" + if [ -n $scheme ]; then + filetype="x-scheme-handler/$scheme" + open_generic_xdg_mime "$1" "$filetype" + fi +} + +has_single_argument() +{ + test $# = 1 +} + +open_envvar() +{ + local oldifs="$IFS" + local browser browser_with_arg + + IFS=":" + for browser in $BROWSER; do + IFS="$oldifs" + + if [ -z "$browser" ]; then + continue + fi + + if echo "$browser" | grep -q %s; then + # Avoid argument injection. + # See https://bugs.freedesktop.org/show_bug.cgi?id=103807 + # URIs don't have IFS characters spaces anyway. + has_single_argument $1 && $(printf "$browser" "$1") + else + $browser "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + fi + done +} + +open_generic() +{ + if is_file_url_or_path "$1"; then + local file="$(file_url_to_path "$1")" + + check_input_file "$file" + + if has_display; then + filetype=`xdg-mime query filetype "$file" | sed "s/;.*//"` + open_generic_xdg_mime "$file" "$filetype" + fi + + if which run-mailcap 2>/dev/null 1>&2; then + run-mailcap --action=view "$file" + if [ $? -eq 0 ]; then + exit_success + fi + fi + + if has_display && mimeopen -v 2>/dev/null 1>&2; then + mimeopen -L -n "$file" + if [ $? -eq 0 ]; then + exit_success + fi + fi + fi + + if has_display; then + open_generic_xdg_x_scheme_handler "$1" + fi + + if [ -n "$BROWSER" ]; then + open_envvar "$1" + fi + + # if BROWSER variable is not set, check some well known browsers instead + if [ x"$BROWSER" = x"" ]; then + BROWSER=www-browser:links2:elinks:links:lynx:w3m + if has_display; then + BROWSER=x-www-browser:firefox:iceweasel:seamonkey:mozilla:epiphany:konqueror:chromium:chromium-browser:google-chrome:$BROWSER + fi + fi + + open_envvar "$1" + + exit_failure_operation_impossible "no method available for opening '$1'" +} + +open_lxde() +{ + + # pcmanfm only knows how to handle file:// urls and filepaths, it seems. + if pcmanfm --help >/dev/null 2>&1 && is_file_url_or_path "$1"; then + local file="$(file_url_to_path "$1")" + + # handle relative paths + if ! echo "$file" | grep -q ^/; then + file="$(pwd)/$file" + fi + + pcmanfm "$file" + else + open_generic "$1" + fi + + if [ $? -eq 0 ]; then + exit_success + else + exit_failure_operation_failed + fi +} + +open_lxqt() +{ + open_generic "$1" +} + +[ x"$1" != x"" ] || exit_failure_syntax + +url= +while [ $# -gt 0 ] ; do + parm="$1" + shift + + case "$parm" in + -*) + exit_failure_syntax "unexpected option '$parm'" + ;; + + *) + if [ -n "$url" ] ; then + exit_failure_syntax "unexpected argument '$parm'" + fi + url="$parm" + ;; + esac +done + +if [ -z "${url}" ] ; then + exit_failure_syntax "file or URL argument missing" +fi + +detectDE + +if [ x"$DE" = x"" ]; then + DE=generic +fi + +DEBUG 2 "Selected DE $DE" + +# sanitize BROWSER (avoid calling ourselves in particular) +case "${BROWSER}" in + *:"xdg-open"|"xdg-open":*) + BROWSER=$(echo $BROWSER | sed -e 's|:xdg-open||g' -e 's|xdg-open:||g') + ;; + "xdg-open") + BROWSER= + ;; +esac + +case "$DE" in + kde) + open_kde "$url" + ;; + + deepin) + open_deepin "$url" + ;; + + gnome3|cinnamon) + open_gnome3 "$url" + ;; + + gnome) + open_gnome "$url" + ;; + + mate) + open_mate "$url" + ;; + + xfce) + open_xfce "$url" + ;; + + lxde) + open_lxde "$url" + ;; + + lxqt) + open_lxqt "$url" + ;; + + enlightenment) + open_enlightenment "$url" + ;; + + cygwin) + open_cygwin "$url" + ;; + + darwin) + open_darwin "$url" + ;; + + flatpak) + open_flatpak "$url" + ;; + + generic) + open_generic "$url" + ;; + + *) + exit_failure_operation_impossible "no method available for opening '$url'" + ;; +esac From 118fa8e209c7259f810846e76a385336817a51fb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 3 Jun 2024 07:47:59 -0400 Subject: [PATCH 140/258] must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors --- src/input.cpp | 1 + src/variable.cpp | 11 +++++++++++ src/variable.h | 1 + 3 files changed, 13 insertions(+) diff --git a/src/input.cpp b/src/input.cpp index c9a3cf5f52..826b1821d5 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -888,6 +888,7 @@ void Input::clear() lmp->destroy(); lmp->create(); lmp->post_create(); + variable->clear_in_progress(); } /* ---------------------------------------------------------------------- */ diff --git a/src/variable.cpp b/src/variable.cpp index 1de4533267..f381eecde6 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -879,6 +879,17 @@ void Variable::purge_atomfile() if (style[i] == ATOMFILE) remove(i); } +/* ---------------------------------------------------------------------- + called by "clear" command to reset all "in_progress" state variables + to avoid spurious "variable has circular dependency" issues +------------------------------------------------------------------------- */ + +void Variable::clear_in_progress() +{ + for (int i = 0; i < nvar; ++i) + eval_in_progress[i] = 0; +} + /* ---------------------------------------------------------------------- called by python command in input script simply pass input script line args to Python class diff --git a/src/variable.h b/src/variable.h index f4a5e511c0..6aeba848a8 100644 --- a/src/variable.h +++ b/src/variable.h @@ -35,6 +35,7 @@ class Variable : protected Pointers { void set_arrays(int); void python_command(int, char **); void purge_atomfile(); + void clear_in_progress(); int equalstyle(int); int atomstyle(int); From b187001f38b9481fd65ab6e0aa44134380350d67 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Tue, 4 Jun 2024 19:13:56 +0200 Subject: [PATCH 141/258] atom charge and dpd/slater cutoff passing --- lib/gpu/lal_dpd_charged.cpp | 19 +++++++++++++++---- lib/gpu/lal_dpd_charged_ext.cpp | 13 +++++++++---- src/GPU/pair_dpd_charged_gpu.cpp | 11 +++++++++-- 3 files changed, 33 insertions(+), 10 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index a9b1aa886f..9f7570403a 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -46,7 +46,9 @@ template int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, - double **host_cut, double *host_special_lj, + double **host_cut, + double **host_cut_dpd, **host_cut_slater, + double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, @@ -70,7 +72,7 @@ int DPDChargedT::init(const int ntypes, int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd,"k_dpd",onetype); + gpu_split,_screen,dpd,"k_dpd_charged",onetype); if (success!=0) return success; @@ -99,6 +101,15 @@ int DPDChargedT::init(const int ntypes, cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); + cut_dpd.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,cut_dpdsq,host_rsq,host_cut_dpd); + + cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); + + scale.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,scale,host_write,host_scale); + double special_sqrt[4]; special_sqrt[0] = sqrt(host_special_lj[0]); special_sqrt[1] = sqrt(host_special_lj[1]); @@ -196,12 +207,12 @@ int DPDChargedT::loop(const int eflag, const int vflag) { template void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut) + double **host_sigma, double **host_cut, double **host_cut_dpd, **host_cut_slater) { UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); this->atom->type_pack4(ntypes,_lj_types,coeff,host_write,host_a0,host_gamma, - host_sigma,host_cut); + host_sigma,host_cut,host_cut_dpd, host_cut_slater); } // --------------------------------------------------------------------------- diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index d6473c9f68..cc7642fcf2 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -29,6 +29,7 @@ static DPDCharged DPDCMF; // --------------------------------------------------------------------------- int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, + double **host_cut_dpd, double **host_cut_slater, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen) { @@ -55,7 +56,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, int init_ok=0; if (world_me==0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, special_lj, false, inum, nall, max_nbors, + host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); DPDCMF.device->world_barrier(); @@ -73,7 +74,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, } if (gpu_rank==i && world_me!=0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, special_lj, false, inum, nall, max_nbors, + host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); DPDCMF.device->serialize_init(); @@ -121,9 +122,13 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, } void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut) + double **host_sigma, double **host_cut, double **host_cut_dpd, **host_cut_slater) { - DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut); + DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut, host_cut_dpd, host_cut_slater,); +} + +void dpd_charged_gpu_get_extra_data(double *host_q) { + DPDCMF.get_extra_data(host_q); } double dpd_charged_gpu_bytes() { diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index e5ad7de8cc..c7a1fa5902 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -39,7 +39,7 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double *special_lj, const int inum, + double **host_sigma, double **host_cut, double **host_cut_dpd, double **host_cut_slater, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void dpd_charged_gpu_clear(); @@ -56,6 +56,9 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, const double cpu_time, bool &success, tagint *tag, double **host_v, const double dtinvsqrt, const int seed, const int timestep, const int nlocal, double *boxlo, double *prd); + +void dpd_charged_gpu_get_extra_data(double *host_q); + double dpd_charged_gpu_bytes(); static constexpr double EPSILON = 1.0e-10; @@ -232,6 +235,10 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) bool success = true; int *ilist, *numneigh, **firstneigh; + + double *charge = atom->q; + dpd_charged_gpu_get_extra_data(charge); + if (gpu_mode != GPU_FORCE) { double sublo[3], subhi[3]; if (domain->triclinic == 0) { @@ -305,7 +312,7 @@ void PairDPDChargedGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, force->special_lj, atom->nlocal, + dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, cut_dpd, cut_slater, force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success, error, world); From 984d39366e3bae16392547d52e6cbf145681e8db Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 4 Jun 2024 13:57:51 -0600 Subject: [PATCH 142/258] Add Kokkos version of pair_style soft --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/pair_soft_kokkos.cpp | 255 ++++++++++++++++++++++++++++++++ src/KOKKOS/pair_soft_kokkos.h | 114 ++++++++++++++ src/pair_soft.cpp | 2 + src/pair_soft.h | 2 +- 5 files changed, 374 insertions(+), 1 deletion(-) create mode 100644 src/KOKKOS/pair_soft_kokkos.cpp create mode 100644 src/KOKKOS/pair_soft_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 75949c35d8..2c30416729 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -363,6 +363,8 @@ action pair_reaxff_kokkos.h pair_reaxff.h action pair_snap_kokkos_impl.h pair_snap.cpp action pair_snap_kokkos.cpp pair_snap.cpp action pair_snap_kokkos.h pair_snap.h +action pair_soft_kokkos.cpp +action pair_soft_kokkos.h action pair_sw_kokkos.cpp pair_sw.cpp action pair_sw_kokkos.h pair_sw.h action pair_table_kokkos.cpp diff --git a/src/KOKKOS/pair_soft_kokkos.cpp b/src/KOKKOS/pair_soft_kokkos.cpp new file mode 100644 index 0000000000..2b36c22486 --- /dev/null +++ b/src/KOKKOS/pair_soft_kokkos.cpp @@ -0,0 +1,255 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_soft_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "respa.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +template +PairSoftKokkos::PairSoftKokkos(LAMMPS *lmp) : PairSoft(lmp) +{ + respa_enable = 0; + + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +PairSoftKokkos::~PairSoftKokkos() +{ + if (copymode) return; + + if (allocated) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->destroy_kokkos(k_cutsq,cutsq); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairSoftKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + ev_init(eflag,vflag,0); + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space,datamask_read); + k_cutsq.template sync(); + k_params.template sync(); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.view(); + c_x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + newton_pair = force->newton_pair; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + + // loop over neighbors of my atoms + + copymode = 1; + + EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + copymode = 0; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairSoftKokkos:: +compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + const F_FLOAT r = sqrt(rsq); + const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor; + const F_FLOAT arg = MY_PI*r/cut_ij; + + F_FLOAT fpair = 0.0; + if (r > 0.0) fpair = prefactor_ij * + sin(arg) * MY_PI/cut_ij/r; + + return fpair; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairSoftKokkos:: +compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + const F_FLOAT r = sqrt(rsq); + const F_FLOAT cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + const F_FLOAT prefactor_ij = STACKPARAMS?m_params[itype][jtype].prefactor:params(itype,jtype).prefactor; + const F_FLOAT arg = MY_PI*r/cut_ij; + + return prefactor_ij*(1.0+cos(arg)); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairSoftKokkos::allocate() +{ + PairSoft::allocate(); + + int n = atom->ntypes; + memory->destroy(cutsq); + memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); + k_params = Kokkos::DualView("PairSoft::params",n+1,n+1); + params = k_params.template view(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairSoftKokkos::settings(int narg, char **arg) +{ + if (narg > 2) error->all(FLERR,"Illegal pair_style command"); + + PairSoft::settings(1,arg); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairSoftKokkos::init_style() +{ + PairSoft::init_style(); + + // error if rRESPA with inner levels + + if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) { + int respa = 0; + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + if (respa) + error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle"); + } + + // adjust neighbor list request for KOKKOS + + neighflag = lmp->kokkos->neighflag; + auto request = neighbor->find_request(this); + request->set_kokkos_host(std::is_same_v && + !std::is_same_v); + request->set_kokkos_device(std::is_same_v); + if (neighflag == FULL) request->enable_full(); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairSoftKokkos::init_one(int i, int j) +{ + double cutone = PairSoft::init_one(i,j); + + k_params.h_view(i,j).prefactor = prefactor[i][j]; + k_params.h_view(i,j).cut = cutone; + k_params.h_view(i,j).cutsq = cutone*cutone; + k_params.h_view(j,i) = k_params.h_view(i,j); + if (i(); + k_params.template modify(); + + return cutone; +} + +namespace LAMMPS_NS { +template class PairSoftKokkos; +#ifdef LMP_KOKKOS_GPU +template class PairSoftKokkos; +#endif +} + diff --git a/src/KOKKOS/pair_soft_kokkos.h b/src/KOKKOS/pair_soft_kokkos.h new file mode 100644 index 0000000000..060d760937 --- /dev/null +++ b/src/KOKKOS/pair_soft_kokkos.h @@ -0,0 +1,114 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(soft/kk,PairSoftKokkos); +PairStyle(soft/kk/device,PairSoftKokkos); +PairStyle(soft/kk/host,PairSoftKokkos); +// clang-format on +#else + +// clang-format off +#ifndef LMP_PAIR_SOFT_KOKKOS_H +#define LMP_PAIR_SOFT_KOKKOS_H + +#include "pair_kokkos.h" +#include "pair_soft.h" +#include "neigh_list_kokkos.h" + +namespace LAMMPS_NS { + +template +class PairSoftKokkos : public PairSoft { + public: + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF}; + enum {COUL_FLAG=0}; + typedef DeviceType device_type; + typedef ArrayTypes AT; + PairSoftKokkos(class LAMMPS *); + ~PairSoftKokkos() override; + + void compute(int, int) override; + + void settings(int, char **) override; + void init_style() override; + double init_one(int, int) override; + + struct params_soft{ + KOKKOS_INLINE_FUNCTION + params_soft() {cutsq=0,cut=0,prefactor=0;}; + KOKKOS_INLINE_FUNCTION + params_soft(int /*i*/) {cutsq=0,cut=0,prefactor=0;}; + F_FLOAT cutsq,cut,prefactor; + }; + + protected: + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_ecoul(const F_FLOAT& /*rsq*/, const int& /*i*/, const int& /*j*/, + const int& /*itype*/, const int& /*jtype*/) const { return 0; } + + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + params_soft m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; // hardwired to space for 12 atom types + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + typename AT::t_x_array_randomread x; + typename AT::t_x_array c_x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + + int newton_pair; + double special_lj[4]; + + typename AT::tdual_ffloat_2d k_cutsq; + typename AT::t_ffloat_2d d_cutsq; + + int neighflag; + int nlocal,nall,eflag,vflag; + + void allocate() override; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend struct PairComputeFunctor; + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairSoftKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute(PairSoftKokkos*,NeighListKokkos*); + friend void pair_virial_fdotr_compute(PairSoftKokkos*); +}; + +} + +#endif +#endif + diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index 66c4c1f9cd..cba6c742ab 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -39,6 +39,8 @@ PairSoft::PairSoft(LAMMPS *lmp) : Pair(lmp) PairSoft::~PairSoft() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/pair_soft.h b/src/pair_soft.h index 8fd1654609..d011b16322 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -49,7 +49,7 @@ class PairSoft : public Pair { double **prefactor; double **cut; - void allocate(); + virtual void allocate(); }; } // namespace LAMMPS_NS From d1978dd136917fe198385cf5cae0575c13fb17ad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 4 Jun 2024 21:57:18 -0400 Subject: [PATCH 143/258] support writing data files with PairIJ sections for all generic testers --- unittest/force-styles/test_angle_style.cpp | 3 ++- unittest/force-styles/test_bond_style.cpp | 3 ++- unittest/force-styles/test_dihedral_style.cpp | 3 ++- unittest/force-styles/test_improper_style.cpp | 3 ++- 4 files changed, 8 insertions(+), 4 deletions(-) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index 010fabd6e2..6e823b32fc 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 185d28089e..eb6b0b488d 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data nofix"); + command("write_data " + cfg.basename + ".data nofix pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index efc37b9e03..060dd040c2 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -136,8 +136,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index ba3618d3dc..c90d30c21a 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton } command("run 0 post no"); + command("variable write_data_pair index ii"); command("write_restart " + cfg.basename + ".restart"); - command("write_data " + cfg.basename + ".data"); + command("write_data " + cfg.basename + ".data pair ${write_data_pair}"); command("write_coeff " + cfg.basename + "-coeffs.in"); return lmp; From 9ea57acf5433e1189c7f3f3e30a7739b18337800 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 5 Jun 2024 11:40:24 +0200 Subject: [PATCH 144/258] pack4 cutoffs --- lib/gpu/lal_dpd_charged.cpp | 25 ++++++++++--------------- lib/gpu/lal_dpd_charged.cu | 8 ++++---- lib/gpu/lal_dpd_charged.h | 12 +++++------- lib/gpu/lal_dpd_charged_ext.cpp | 6 +++--- src/GPU/pair_dpd_charged_gpu.cpp | 9 ++++++--- 5 files changed, 28 insertions(+), 32 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 9f7570403a..f07d870884 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -47,7 +47,7 @@ int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, - double **host_cut_dpd, **host_cut_slater, + double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, @@ -94,21 +94,16 @@ int DPDChargedT::init(const int ntypes, coeff.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_a0,host_gamma, - host_sigma,host_cut); + host_sigma,host_cut_dpd); - UCL_H_Vec host_rsq(lj_types*lj_types,*(this->ucl_device), + // Allocate a host write buffer for data initialization + UCL_H_Vec host_rsq(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); + for (int i=0; iucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); - - cut_dpd.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,cut_dpdsq,host_rsq,host_cut_dpd); - - cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq); - - scale.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,scale,host_write,host_scale); + this->atom->type_pack4(ntypes,lj_types,cutsq,host_rsq,host_cutsq, + host_cut_dpdsq, host_cut_dpd, host_cut_slatersq); double special_sqrt[4]; special_sqrt[0] = sqrt(host_special_lj[0]); @@ -207,12 +202,12 @@ int DPDChargedT::loop(const int eflag, const int vflag) { template void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double **host_cut_dpd, **host_cut_slater) + double **host_sigma, double **host_cut_dpd) { UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); this->atom->type_pack4(ntypes,_lj_types,coeff,host_write,host_a0,host_gamma, - host_sigma,host_cut,host_cut_dpd, host_cut_slater); + host_sigma,host_cut_dpd); } // --------------------------------------------------------------------------- diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index e4caa49dd1..1fe2bfcc17 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -174,7 +174,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, const int eflag, const int vflag, const int inum, const int nbor_pitch, const __global numtyp4 *restrict v_, - const __global numtyp *restrict cutsq, + const __global numtyp4 *restrict cutsq, const numtyp dtinvsqrt, const int seed, const int timestep, const int tstat_only, const int t_per_atom) { @@ -202,7 +202,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i]; int itag=iv.w; - const numtyp qi = extra[i].x; + const numtyp qtmp = extra[i].x; // q[i] numtyp factor_dpd, factor_sqrt; for ( ; nbor { * - -5 Double precision is not supported on card **/ int init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, + double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double *host_special_lj, bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *screen); @@ -55,18 +56,15 @@ class DPDCharged : public BaseDPD { /// Update coeff if needed (tstat only) void update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut); + double **host_sigma, double **host_cut_dpd ); // --------------------------- TYPE DATA -------------------------- - /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut + /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd UCL_D_Vec coeff; - UCL_D_Vec cutsq; - UCL_D_Vec cut_dpd; - UCL_D_Vec cut_dpdsq; - UCL_D_Vec cut_slater; - UCL_D_Vec cut_slatersq; + /// cutsq.x = cutsq, cutsq.y = cut_dpd_sq, cutsq.z = cut_dpd, cutsq.w = cut_slatersq + UCL_D_Vec cutsq; /// Special LJ values UCL_D_Vec sp_lj, sp_sqrt; diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index cc7642fcf2..5a94aa6bf6 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -56,7 +56,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, int init_ok=0; if (world_me==0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors, + host_cut, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen); DPDCMF.device->world_barrier(); @@ -122,9 +122,9 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, } void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double **host_cut_dpd, **host_cut_slater) + double **host_sigma, double **host_cut, double **host_cut_dpd) { - DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut, host_cut_dpd, host_cut_slater,); + DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut, host_cut_dpd); } void dpd_charged_gpu_get_extra_data(double *host_q) { diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index c7a1fa5902..d92be2e7d2 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -41,7 +41,8 @@ using namespace EwaldConst; int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, double **host_cut_dpd, double **host_cut_slater, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, - int &gpu_mode, FILE *screen); + int &gpu_mode, FILE *screen, + double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda); void dpd_charged_gpu_clear(); int **dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, @@ -312,8 +313,10 @@ void PairDPDChargedGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, cut_dpd, cut_slater, force->special_lj, atom->nlocal, - atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen); + dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, + cut_dpd, cut_dpdsq, cut_slatersq, force->special_lj, atom->nlocal, + atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, + force->special_coul, force->qqrd2e, g_ewald, lamda); GPU_EXTRA::check_flag(success, error, world); if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); From 777577b05e7651f847db70d106beebeb74b574e8 Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Wed, 5 Jun 2024 09:00:01 -0600 Subject: [PATCH 145/258] Update docs --- doc/src/Commands_pair.rst | 2 +- doc/src/pair_soft.rst | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..5434ee2a0a 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -269,7 +269,7 @@ OPT. * :doc:`smd/ulsph ` * :doc:`smtbq ` * :doc:`snap (ik) ` - * :doc:`soft (go) ` + * :doc:`soft (gko) ` * :doc:`sph/heatconduction (g) ` * :doc:`sph/idealgas ` * :doc:`sph/lj (g) ` diff --git a/doc/src/pair_soft.rst b/doc/src/pair_soft.rst index e21ae28432..1405cb8101 100644 --- a/doc/src/pair_soft.rst +++ b/doc/src/pair_soft.rst @@ -1,11 +1,12 @@ .. index:: pair_style soft .. index:: pair_style soft/gpu +.. index:: pair_style soft/kk .. index:: pair_style soft/omp pair_style soft command ======================= -Accelerator Variants: *soft/gpu*, *soft/omp* +Accelerator Variants: *soft/gpu*, *soft/kk*, *soft/omp* Syntax """""" From eb7f947a0c32e54bf2951225e77cfb39ec77549a Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 5 Jun 2024 17:49:27 +0200 Subject: [PATCH 146/258] cuda forces + init var --- lib/gpu/lal_dpd_charged.cpp | 43 ++++- lib/gpu/lal_dpd_charged.cu | 290 ++++++++++++++++++++----------- lib/gpu/lal_dpd_charged.h | 15 +- lib/gpu/lal_dpd_charged_ext.cpp | 21 ++- src/GPU/pair_dpd_charged_gpu.cpp | 12 +- 5 files changed, 251 insertions(+), 130 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index f07d870884..f7956ee69b 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -46,14 +46,15 @@ template int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, - double **host_cut, - double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, + double **host_cut_dpd, double **host_cut_dpdsq, + double **host_cut_slatersq, **host_scale, double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, - const double gpu_split, FILE *_screen) { + const double gpu_split, FILE *_screen, double *host_special_coul, + const double qqrd2e, const double g_ewald, double lamda) { const int max_shared_types=this->device->max_shared_types(); int onetype=0; @@ -83,7 +84,28 @@ int DPDChargedT::init(const int ntypes, lj_types=max_shared_types; shared_types=true; } + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write_coul(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,scale,host_write_coul,host_scale); + + sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY); + for (int i=0; i<4; i++) { + host_write_coul[i]=host_special_coul[i]; + } + ucl_copy(sp_cl,host_write_coul,4,false); + _lj_types=lj_types; + _cut_coulsq=host_cut_coulsq; + _qqrd2e=qqrd2e; + _g_ewald=g_ewald; + _lamda=lamda; // Allocate a host write buffer for data initialization UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), @@ -103,7 +125,7 @@ int DPDChargedT::init(const int ntypes, host_rsq[i]=0.0; cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,cutsq,host_rsq,host_cutsq, - host_cut_dpdsq, host_cut_dpd, host_cut_slatersq); + host_cut_dpdsq, host_scale, host_cut_slatersq); double special_sqrt[4]; special_sqrt[0] = sqrt(host_special_lj[0]); @@ -181,20 +203,23 @@ int DPDChargedT::loop(const int eflag, const int vflag) { this->time_pair.start(); if (shared_types) { this->k_pair_sel->set_size(GX,BX); - this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &sp_sqrt, + this->k_pair_sel->run(&this->atom->x, &this->atom->extra, &coeff, &sp_lj, &sp_cl, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, &this->_seed, &this->_timestep, - &this->_tstat_only, &this->_threads_per_atom); + &_qqrd2e, &_g_ewald, &_lamda, + &this->_tstat_only, &this->_threads_per_atom,); } else { this->k_pair.set_size(GX,BX); - this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_sqrt, + this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_cl, &sp_sqrt, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, - &this->_seed, &this->_timestep, &this->_tstat_only, - &this->_threads_per_atom); + &_qqrd2e, &_g_ewald, &_lamda, + &this->_seed, &this->_timestep, + &_qqrd2e, &_g_ewald, &_lamda, + &this->_tstat_only, &this->_threads_per_atom,); } this->time_pair.stop(); return GX; diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 1fe2bfcc17..2ffd2b9990 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -166,6 +166,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict coeff, const int lj_types, const __global numtyp *restrict sp_lj, + const __global numtyp *restrict sp_cl_in, const __global numtyp *restrict sp_sqrt, const __global int * dev_nbor, const __global int * dev_packed, @@ -176,19 +177,31 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict v_, const __global numtyp4 *restrict cutsq, const numtyp dtinvsqrt, const int seed, - const int timestep, const int tstat_only, + const int timestep, const numtyp qqrd2e, + const numtyp g_ewald, const numtyp lamda, + const int tstat_only, const int t_per_atom) { int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); + __local numtyp sp_cl[4]; + int n_stride; + local_allocate_store_charge(); + + sp_cl[0]=sp_cl_in[0]; + sp_cl[1]=sp_cl_in[1]; + sp_cl[2]=sp_cl_in[2]; + sp_cl[3]=sp_cl_in[3]; + int n_stride; local_allocate_store_pair(); acctyp3 f; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - acctyp energy, virial[6]; + acctyp e_coul, energy, virial[6]; if (EVFLAG) { energy=(acctyp)0; + e_coul=(acctyp)0 for (int i=0; i<6; i++) virial[i]=(acctyp)0; } @@ -202,7 +215,8 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i]; int itag=iv.w; - const numtyp qtmp = extra[i].x; // q[i] + numtyp qtmp = extra[i].x; // q[i] + numtyp lamdainv = ucl_recip(lamda); numtyp factor_dpd, factor_sqrt; for ( ; nbor global squared cutoff + if (rsq DPD squared cutoff + if (rsq < cutsq[mtype].y && r < EPSILON) { - const numtyp qj = extra[j].x; + numtyp rinv=ucl_recip(r); + numtyp delvx = iv.x - jv.x; + numtyp delvy = iv.y - jv.y; + numtyp delvz = iv.z - jv.z; + numtyp dot = delx*delvx + dely*delvy + delz*delvz; + numtyp wd = (numtyp)1.0 - r/coeff[mtype].w; - unsigned int tag1=itag, tag2=jtag; - if (tag1 > tag2) { - tag1 = jtag; tag2 = itag; + const numtyp qj = extra[j].x; + + unsigned int tag1=itag, tag2=jtag; + if (tag1 > tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + + if (!tstat_only) force_dpd = coeff[mtype].x*wd; + force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; + force_dpd *= factor_dpd; + force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; + force_dpd *=rinv; + } + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species have a slater coeff + // cutsq[mtype].w -> Coulombic squared cutoff + if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + numtyp r2inv=ucl_recip(rsq); + numtyp _erfc; + + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + numtyp prefactor = extra[j].x; + prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + numtyp rlamdainv = r * lamdainv; + numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); + numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); + force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); + if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); + force_coul *= r2inv; } - numtyp randnum = (numtyp)0.0; - saru(tag1, tag2, seed, timestep, randnum); - - // conservative force = a0 * wd, or 0 if tstat only - // drag force = -gamma * wd^2 * (delx dot delv) / r - // random force = sigma * wd * rnd * dtinvsqrt; - - numtyp force = (numtyp)0.0; - if (!tstat_only) force = coeff[mtype].x*wd; - force -= coeff[mtype].y*wd*wd*dot*rinv; - force *= factor_dpd; - force += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; - force*=rinv; - + numtyp force = force_coul + force_dpd; f.x+=delx*force; f.y+=dely*force; f.z+=delz*force; if (EVFLAG && eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; - energy+=factor_dpd*e; + + if (rsq < cutsq[mtype].y && r < EPSILON) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy+=factor_dpd*e; + } + if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; + numtyp e = prefactor*(_erfc-e_slater); + if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); + e_coul += e; + } } if (EVFLAG && vflag) { virial[0] += delx*delx*force; @@ -276,18 +332,22 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, virial[4] += delx*delz*force; virial[5] += dely*delz*force; } + + } } // for nbor } // if ii - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + store_answers_q(f,energy, e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); + } __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff_in, const __global numtyp *restrict sp_lj_in, + const __global numtyp *restrict sp_cl_in, const __global numtyp *restrict sp_sqrt_in, const __global int * dev_nbor, const __global int * dev_packed, @@ -298,39 +358,41 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict v_, const __global numtyp4 *restrict cutsq, const numtyp dtinvsqrt, const int seed, - const int timestep, const int tstat_only, + const int timestep, const numtyp qqrd2e, + const numtyp g_ewald, const numtyp lamda, + const int tstat_only, const int t_per_atom) { int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); - #ifndef ONETYPE __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; __local numtyp sp_sqrt[4]; + /// COUL Init + __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp sp_cl[4]; if (tid<4) { sp_lj[tid]=sp_lj_in[tid]; sp_sqrt[tid]=sp_sqrt_in[tid]; + sp_cl[tid]=sp_cl_in[tid]; } if (tid global squared cutoff + if (rsq DPD squared cutoff + if (rsq < cutsq[mtype].y && r < EPSILON) { - const numtyp qj = extra[j].x; - - unsigned int tag1=itag, tag2=jtag; - if (tag1 > tag2) { - tag1 = jtag; tag2 = itag; + numtyp rinv=ucl_recip(r); + numtyp delvx = iv.x - jv.x; + numtyp delvy = iv.y - jv.y; + numtyp delvz = iv.z - jv.z; + numtyp dot = delx*delvx + dely*delvy + delz*delvz; + numtyp wd = (numtyp)1.0 - r/coeff[mtype].w; + + const numtyp qj = extra[j].x; + + unsigned int tag1=itag, tag2=jtag; + if (tag1 > tag2) { + tag1 = jtag; tag2 = itag; + } + + numtyp randnum = (numtyp)0.0; + saru(tag1, tag2, seed, timestep, randnum); + + // conservative force = a0 * wd, or 0 if tstat only + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + + if (!tstat_only) force_dpd = coeff[mtype].x*wd; + force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; + force_dpd *= factor_dpd; + force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; + force_dpd *=rinv; + } + + // apply Slater electrostatic force if distance below Slater cutoff + // and the two species have a slater coeff + // cutsq[mtype].w -> Coulombic squared cutoff + if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + numtyp r2inv=ucl_recip(rsq); + numtyp _erfc; + + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + numtyp prefactor = extra[j].x; + prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + numtyp rlamdainv = r * lamdainv; + numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); + numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); + force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); + if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); + force_coul *= r2inv; } - numtyp randnum = (numtyp)0.0; - saru(tag1, tag2, seed, timestep, randnum); - - // conservative force = a0 * wd, or 0 if tstat only - // drag force = -gamma * wd^2 * (delx dot delv) / r - // random force = sigma * wd * rnd * dtinvsqrt; - - #ifndef ONETYPE - const numtyp coeffx=coeff[mtype].x; - const numtyp coeffy=coeff[mtype].y; - const numtyp coeffz=coeff[mtype].z; - #endif - numtyp force = (numtyp)0.0; - if (!tstat_only) force = coeffx*wd; - force -= coeffy*wd*wd*dot*rinv; - #ifndef ONETYPE - force *= factor_dpd; - force += factor_sqrt*coeffz*wd*randnum*dtinvsqrt; - #else - force += coeffz*wd*randnum*dtinvsqrt; - #endif - force*=rinv; - + numtyp force = force_coul + force_dpd; f.x+=delx*force; f.y+=dely*force; f.z+=delz*force; if (EVFLAG && eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - numtyp e = (numtyp)0.5*coeffx*coeffw * wd*wd; - #ifndef ONETYPE - energy+=factor_dpd*e; - #else - energy+=e; - #endif + + if (rsq < cutsq[mtype].y && r < EPSILON) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy+=factor_dpd*e; + } + if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; + numtyp e = prefactor*(_erfc-e_slater); + if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); + e_coul += e; + } } if (EVFLAG && vflag) { virial[0] += delx*delx*force; @@ -443,6 +523,8 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, virial[4] += delx*delz*force; virial[5] += dely*delz*force; } + + } } // for nbor diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index fe64bb56c9..3f2da9f047 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -38,11 +38,12 @@ class DPDCharged : public BaseDPD { * - -4 if the GPU library was not compiled for GPU * - -5 Double precision is not supported on card **/ int init(const int ntypes, double **host_cutsq, double **host_a0, - double **host_gamma, double **host_sigma, double **host_cut, + double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, - double *host_special_lj, bool tstat_only, const int nlocal, + double **host_scale, double *host_special_lj, bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, - const double cell_size, const double gpu_split, FILE *screen); + const double cell_size, const double gpu_split, FILE *screen, + const double qqrd2e, const double g_ewald, const double lamda); /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ @@ -63,12 +64,15 @@ class DPDCharged : public BaseDPD { /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd UCL_D_Vec coeff; - /// cutsq.x = cutsq, cutsq.y = cut_dpd_sq, cutsq.z = cut_dpd, cutsq.w = cut_slatersq + /// cutsq.x = cutsq, cutsq.y = cut_dpd_sq, cutsq.z = scale, cutsq.w = cut_slatersq UCL_D_Vec cutsq; /// Special LJ values UCL_D_Vec sp_lj, sp_sqrt; + /// Special Coul values [0-3] + UCL_D_Vec sp_cl; + /// If atom type constants fit in shared memory, use fast kernels bool shared_types; @@ -78,6 +82,9 @@ class DPDCharged : public BaseDPD { /// Only used for thermostat int _tstat_only; + /// Coulombic terms + numtyp _cut_coulsq, _qqrd2e, _g_ewald, _lamda; + /// pointer to host data for atom charge double *q; diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index 5a94aa6bf6..f05c093a7b 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -28,11 +28,12 @@ static DPDCharged DPDCMF; // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, - double **host_gamma, double **host_sigma, double **host_cut, - double **host_cut_dpd, double **host_cut_slater, - double *special_lj, const int inum, + double **host_gamma, double **host_sigma, + double **host_cut_dpd, double **host_cut_dpd_sq, double **host_cut_slatersq, + double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen) { + const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, + const double qqrd2e, const double g_ewald, const double lamda) { DPDCMF.clear(); gpu_mode=DPDCMF.device->gpu_mode(); double gpu_split=DPDCMF.device->particle_split(); @@ -56,8 +57,10 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, int init_ok=0; if (world_me==0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen); + host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, + host_scale, special_lj, false, inum, nall, max_nbors, + maxspecial, cell_size, gpu_split, screen, + force->special_coul,->qqrd2e, g_ewald, lamda); DPDCMF.device->world_barrier(); if (message) @@ -74,8 +77,10 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, } if (gpu_rank==i && world_me!=0) init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, host_cut_dpd, host_cut_slater, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen); + host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, + host_scale, special_lj, false, inum, nall, max_nbors, + maxspecial, cell_size, gpu_split, screen, + force->special_coul,force->qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); if (message) diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index d92be2e7d2..2d05a4a33e 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -39,10 +39,11 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double **host_cut_dpd, double **host_cut_slater, double *special_lj, const int inum, + double **host_sigma, double **host_cut_dpd, double **host_cut_dpd_sq, double **host_cut_slatersq, + double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, - int &gpu_mode, FILE *screen, - double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda); + int &gpu_mode, FILE *screen, double *host_special_coul, + const double qqrd2e, const double g_ewald, const double lamda); void dpd_charged_gpu_clear(); int **dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, @@ -313,8 +314,9 @@ void PairDPDChargedGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut, - cut_dpd, cut_dpdsq, cut_slatersq, force->special_lj, atom->nlocal, + dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, + cut_dpd, cut_dpdsq, cut_slatersq, scale, + force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, force->special_coul, force->qqrd2e, g_ewald, lamda); GPU_EXTRA::check_flag(success, error, world); From 8eefc0d3057b824b13dfc24222dc2f192b2a3f84 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 09:58:11 +0200 Subject: [PATCH 147/258] debug scale_in ; n_stride --- lib/gpu/lal_dpd_charged.cu | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 2ffd2b9990..2f789fe9bf 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -185,7 +185,6 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_cl[4]; - int n_stride; local_allocate_store_charge(); sp_cl[0]=sp_cl_in[0]; @@ -259,8 +258,6 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, numtyp dot = delx*delvx + dely*delvy + delz*delvz; numtyp wd = (numtyp)1.0 - r/coeff[mtype].w; - const numtyp qj = extra[j].x; - unsigned int tag1=itag, tag2=jtag; if (tag1 > tag2) { tag1 = jtag; tag2 = itag; @@ -378,7 +375,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, } if (tid tag2) { tag1 = jtag; tag2 = itag; From c1db6a50ece06cc8881fd09274209e975fdaf3ff Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:10:36 +0200 Subject: [PATCH 148/258] move eflag --- lib/gpu/lal_dpd_charged.cu | 90 ++++++++++++++++++-------------------- 1 file changed, 43 insertions(+), 47 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 2f789fe9bf..750b05a4ea 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -185,7 +185,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp sp_cl[4]; - local_allocate_store_charge(); + ///local_allocate_store_charge(); sp_cl[0]=sp_cl_in[0]; sp_cl[1]=sp_cl_in[1]; @@ -200,7 +200,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, acctyp e_coul, energy, virial[6]; if (EVFLAG) { energy=(acctyp)0; - e_coul=(acctyp)0 + e_coul=(acctyp)0; for (int i=0; i<6; i++) virial[i]=(acctyp)0; } @@ -270,13 +270,21 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, // drag force = -gamma * wd^2 * (delx dot delv) / r // random force = sigma * wd * rnd * dtinvsqrt; - if (!tstat_only) force_dpd = coeff[mtype].x*wd; force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; force_dpd *= factor_dpd; force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; force_dpd *=rinv; - } + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy += factor_dpd*e; + } + + }// if cut_dpdsq // apply Slater electrostatic force if distance below Slater cutoff // and the two species have a slater coeff @@ -298,29 +306,20 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); force_coul *= r2inv; - } - numtyp force = force_coul + force_dpd; - f.x+=delx*force; - f.y+=dely*force; - f.z+=delz*force; - - if (EVFLAG && eflag) { - - if (rsq < cutsq[mtype].y && r < EPSILON) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; - energy+=factor_dpd*e; - } - if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + if (EVFLAG && eflag) { numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; numtyp e = prefactor*(_erfc-e_slater); if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); e_coul += e; } - } + } // if cut_coulsq + + numtyp force = force_coul + force_dpd; + f.x += delx*force; + f.y += dely*force; + f.z += delz*force; + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; @@ -329,13 +328,12 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, virial[4] += delx*delz*force; virial[5] += dely*delz*force; } - - - } + + } // if cutsq } // for nbor } // if ii - store_answers_q(f,energy, e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); } @@ -459,13 +457,21 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, // drag force = -gamma * wd^2 * (delx dot delv) / r // random force = sigma * wd * rnd * dtinvsqrt; - if (!tstat_only) force_dpd = coeff[mtype].x*wd; force_dpd -= coeff[mtype].y*wd*wd*dot*rinv; force_dpd *= factor_dpd; force_dpd += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt; force_dpd *=rinv; - } + + if (EVFLAG && eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; + energy += factor_dpd*e; + } + + }// if cut_dpdsq // apply Slater electrostatic force if distance below Slater cutoff // and the two species have a slater coeff @@ -487,29 +493,20 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, force_coul = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); if (factor_coul > (numtyp)0) force_coul -= factor_coul*prefactor*((numtyp)1.0-slater_term); force_coul *= r2inv; - } - numtyp force = force_coul + force_dpd; - f.x+=delx*force; - f.y+=dely*force; - f.z+=delz*force; - - if (EVFLAG && eflag) { - - if (rsq < cutsq[mtype].y && r < EPSILON) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd; - energy+=factor_dpd*e; - } - if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + if (EVFLAG && eflag) { numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; numtyp e = prefactor*(_erfc-e_slater); if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); e_coul += e; } - } + } // if cut_coulsq + + numtyp force = force_coul + force_dpd; + f.x += delx*force; + f.y += dely*force; + f.z += delz*force; + if (EVFLAG && vflag) { virial[0] += delx*delx*force; virial[1] += dely*dely*force; @@ -518,9 +515,8 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, virial[4] += delx*delz*force; virial[5] += dely*delz*force; } - - - } + + } // if cutsq } // for nbor } // if ii From 2da4f23743f700672804bc3b9dfb25ecfef84dca Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:23:32 +0200 Subject: [PATCH 149/258] debug --- src/GPU/pair_dpd_charged_gpu.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index 2d05a4a33e..12671077e7 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -18,6 +18,7 @@ #include "pair_dpd_charged_gpu.h" #include "atom.h" +#include "comm.h" #include "domain.h" #include "error.h" #include "force.h" @@ -206,7 +207,7 @@ static constexpr double EPSILON = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairDPDChargedGPU::PairDPDCharged(LAMMPS *lmp) : PairDPD(lmp), gpu_mode(GPU_FORCE) +PairDPDChargedGPU::PairDPDChargedGPU(LAMMPS *lmp) : PairDPDCharged(lmp), gpu_mode(GPU_FORCE) { respa_enable = 0; reinitflag = 0; @@ -344,10 +345,9 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag double r2inv,forcedpd,forcecoul,factor_coul; double grij,expm2,prefactor,t,erfc; double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; - int *ilist,*jlist,*numneigh,**firstneigh; + int *jlist; double slater_term; - int *jlist; tagint itag, jtag; double *q = atom->q; From 0e9fef01e7c0fb50cf2c3a92dacbcf47e629e378 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:32:45 +0200 Subject: [PATCH 150/258] class fix and header --- lib/gpu/lal_dpd_charged.cpp | 8 ++++---- lib/gpu/lal_dpd_charged.h | 2 ++ 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index f7956ee69b..ea22ab0f36 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -47,7 +47,7 @@ int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, - double **host_cut_slatersq, **host_scale, + double **host_cut_slatersq, double **host_scale, double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, @@ -164,7 +164,7 @@ void DPDChargedT::clear() { template double DPDChargedT::host_memory_usage() const { - return this->host_memory_usage_atomic()+sizeof(DPD); + return this->host_memory_usage_atomic()+sizeof(DPDCharged); } // --------------------------------------------------------------------------- @@ -209,7 +209,7 @@ int DPDChargedT::loop(const int eflag, const int vflag) { &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, &this->_seed, &this->_timestep, &_qqrd2e, &_g_ewald, &_lamda, - &this->_tstat_only, &this->_threads_per_atom,); + &this->_tstat_only, &this->_threads_per_atom); } else { this->k_pair.set_size(GX,BX); this->k_pair.run(&this->atom->x, &this->atom->extra, &coeff, &_lj_types, &sp_lj, &sp_cl, &sp_sqrt, @@ -219,7 +219,7 @@ int DPDChargedT::loop(const int eflag, const int vflag) { &_qqrd2e, &_g_ewald, &_lamda, &this->_seed, &this->_timestep, &_qqrd2e, &_g_ewald, &_lamda, - &this->_tstat_only, &this->_threads_per_atom,); + &this->_tstat_only, &this->_threads_per_atom); } this->time_pair.stop(); return GX; diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 3f2da9f047..38ab93eb3b 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -59,6 +59,8 @@ class DPDCharged : public BaseDPD { void update_coeff(int ntypes, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd ); + void get_extra_data(double *host_q); + // --------------------------- TYPE DATA -------------------------- /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd From 69309cab0c56dcb0dafc011665be1f806837ad18 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:36:31 +0200 Subject: [PATCH 151/258] header fix missing var --- lib/gpu/lal_dpd_charged.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 38ab93eb3b..42a472a719 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -42,7 +42,7 @@ class DPDCharged : public BaseDPD { double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *host_special_lj, bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, - const double cell_size, const double gpu_split, FILE *screen, + const double cell_size, const double gpu_split, FILE *screen, double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda); /// Clear all host and device data From be298634b7b19f4a3712279a6734ef6fbf5c976d Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:40:13 +0200 Subject: [PATCH 152/258] readdress force sp_cl --- lib/gpu/lal_dpd_charged_ext.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index f05c093a7b..392371cd74 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -29,7 +29,7 @@ static DPDCharged DPDCMF; // --------------------------------------------------------------------------- int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, - double **host_cut_dpd, double **host_cut_dpd_sq, double **host_cut_slatersq, + double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, @@ -60,7 +60,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, - force->special_coul,->qqrd2e, g_ewald, lamda); + host_special_coul,->qqrd2e, g_ewald, lamda); DPDCMF.device->world_barrier(); if (message) @@ -80,7 +80,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, - force->special_coul,force->qqrd2e, g_ewald, lamda); + host_special_coul,force->qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); if (message) From 7d2764da2749b77f1a2f13fefefff2fb5db36484 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:42:09 +0200 Subject: [PATCH 153/258] only dpd coef update --- lib/gpu/lal_dpd_charged_ext.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index 392371cd74..4f7ba04e4b 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -127,9 +127,9 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, } void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut, double **host_cut_dpd) + double **host_sigma, double **host_cut_dpd) { - DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut, host_cut_dpd); + DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma, host_cut_dpd); } void dpd_charged_gpu_get_extra_data(double *host_q) { From 06f1b1bffa23f2c5c0ce4708b8d1a826f69aa302 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:50:30 +0200 Subject: [PATCH 154/258] wrong names, old var del --- lib/gpu/lal_dpd_charged.cpp | 10 +--------- lib/gpu/lal_dpd_charged.h | 3 ++- 2 files changed, 3 insertions(+), 10 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index ea22ab0f36..d8dff0a6e9 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -73,7 +73,7 @@ int DPDChargedT::init(const int ntypes, int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd,"k_dpd_charged",onetype); + gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype); if (success!=0) return success; @@ -88,13 +88,6 @@ int DPDChargedT::init(const int ntypes, // Allocate a host write buffer for data initialization UCL_H_Vec host_write_coul(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); - - for (int i=0; iucl_device),UCL_READ_ONLY); - this->atom->type_pack1(ntypes,lj_types,scale,host_write_coul,host_scale); - sp_cl.alloc(4,*(this->ucl_device),UCL_READ_ONLY); for (int i=0; i<4; i++) { host_write_coul[i]=host_special_coul[i]; @@ -102,7 +95,6 @@ int DPDChargedT::init(const int ntypes, ucl_copy(sp_cl,host_write_coul,4,false); _lj_types=lj_types; - _cut_coulsq=host_cut_coulsq; _qqrd2e=qqrd2e; _g_ewald=g_ewald; _lamda=lamda; diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 42a472a719..2b24cd1b88 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -75,6 +75,7 @@ class DPDCharged : public BaseDPD { /// Special Coul values [0-3] UCL_D_Vec sp_cl; + /// If atom type constants fit in shared memory, use fast kernels bool shared_types; @@ -85,7 +86,7 @@ class DPDCharged : public BaseDPD { int _tstat_only; /// Coulombic terms - numtyp _cut_coulsq, _qqrd2e, _g_ewald, _lamda; + numtyp _qqrd2e, _g_ewald, _lamda; /// pointer to host data for atom charge double *q; From 71d8fe564f4c095f7bf54590d3b46b8cd3abb0b9 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 10:55:26 +0200 Subject: [PATCH 155/258] wrong init var and still force... --- lib/gpu/lal_dpd_charged_ext.cpp | 13 ++++++------- src/GPU/pair_dpd_charged_gpu.cpp | 2 +- 2 files changed, 7 insertions(+), 8 deletions(-) diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index 4f7ba04e4b..6899bb4e82 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -27,12 +27,11 @@ static DPDCharged DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, - double **host_gamma, double **host_sigma, - double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, +int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, + const int nall, const int max_nbors, const int maxspecial, const double cell_size, + int &gpu_mode, FILE *screen, double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda) { DPDCMF.clear(); gpu_mode=DPDCMF.device->gpu_mode(); @@ -60,7 +59,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, - host_special_coul,->qqrd2e, g_ewald, lamda); + host_special_coul,qqrd2e, g_ewald, lamda); DPDCMF.device->world_barrier(); if (message) @@ -80,7 +79,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, - host_special_coul,force->qqrd2e, g_ewald, lamda); + host_special_coul,qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); if (message) diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index 12671077e7..b3a68ff30e 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -40,7 +40,7 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut_dpd, double **host_cut_dpd_sq, double **host_cut_slatersq, + double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, From 5c9ac8e5695d072261e0b5aa5c073dec149412fa Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 11:14:28 +0200 Subject: [PATCH 156/258] Update pair_dpd_charged_gpu.cpp --- src/GPU/pair_dpd_charged_gpu.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index b3a68ff30e..af4cbefe38 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -239,8 +239,8 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) bool success = true; int *ilist, *numneigh, **firstneigh; - double *charge = atom->q; - dpd_charged_gpu_get_extra_data(charge); + double *q = atom->q; + dpd_charged_gpu_get_extra_data(q); if (gpu_mode != GPU_FORCE) { double sublo[3], subhi[3]; From ce9f99e9c150313f4af4c0c905e96fa8997598cb Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 11:19:06 +0200 Subject: [PATCH 157/258] store_answersq for ecoul --- lib/gpu/lal_dpd_charged.cu | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 750b05a4ea..4f27c90202 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -335,7 +335,6 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, } // if ii store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); - } __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, @@ -520,7 +519,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, } // for nbor } // if ii - store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + store_answersq(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); } From 0da8be7525958d30f68fc28e458386d199c2309c Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 11:20:21 +0200 Subject: [PATCH 158/258] Update lal_dpd_charged.cu --- lib/gpu/lal_dpd_charged.cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 4f27c90202..6989cf6e68 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -519,7 +519,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, } // for nbor } // if ii - store_answersq(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag, ans,engv); } From 7cb73ca1a1fede550c8357dc8795ee5d1e2bb849 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 6 Jun 2024 11:23:38 +0200 Subject: [PATCH 159/258] maybe wrong scale --- lib/gpu/lal_dpd_charged.cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 6989cf6e68..1093377122 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -485,7 +485,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; numtyp prefactor = extra[j].x; - prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + prefactor *= qqrd2e * scale[mtype] * qtmp/r; numtyp rlamdainv = r * lamdainv; numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); From 001063250ef6791b4d0f7f2288c0424a40262139 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 09:05:11 +0200 Subject: [PATCH 160/258] allocate extra_fields --- lib/gpu/lal_dpd_charged.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index d8dff0a6e9..96bd049d88 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -70,10 +70,12 @@ int DPDChargedT::init(const int ntypes, } if (onetype<0) onetype=0; #endif - + int extra_fields = 4; // round up to accomodate quadruples of numtyp values + // q int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype); + gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields); + if (success!=0) return success; From afc8c752fd13cc758c78661361c479e4f9402999 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 11:31:33 +0200 Subject: [PATCH 161/258] wrong kernel params --- lib/gpu/lal_dpd_charged.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 96bd049d88..96cdeffbc6 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -16,7 +16,7 @@ #if defined(USE_OPENCL) #include "dpd_charged_cl.h" #elif defined(USE_CUDART) -const char *dpd=0; +const char *dpd_charged=0; #else #include "dpd_charged_cubin.h" #endif @@ -75,7 +75,7 @@ int DPDChargedT::init(const int ntypes, int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields); - + if (success!=0) return success; @@ -210,7 +210,6 @@ int DPDChargedT::loop(const int eflag, const int vflag) { &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt, - &_qqrd2e, &_g_ewald, &_lamda, &this->_seed, &this->_timestep, &_qqrd2e, &_g_ewald, &_lamda, &this->_tstat_only, &this->_threads_per_atom); From 575047c2787e457297813f54c5bdd43ad9322cc4 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 7 Jun 2024 14:40:21 +0200 Subject: [PATCH 162/258] Update fep.py --- tools/fep/fep.py | 47 ++++++++++++++++++++++++++++++++--------------- 1 file changed, 32 insertions(+), 15 deletions(-) diff --git a/tools/fep/fep.py b/tools/fep/fep.py index c7656c5ef5..0ce1927d73 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -2,23 +2,40 @@ # fep.py - calculate free energy from compute fep results import sys +from argparse import ArgumentParser import math -if len(sys.argv) < 2: - print("Free Energy Perturbation") - print("usage: fep.py temperature < out.fep") - sys.exit() +def compute_fep(): -rt = 0.008314 / 4.184 * float(sys.argv[1]) # in kcal/mol + parser = ArgumentParser(description='A python script to calculate free energy from compute fep results') -v = 1.0 -sum = 0.0 -for line in sys.stdin: - if line.startswith("#"): - continue - tok = line.split() - if len(tok) == 4: - v = float(tok[3]) - sum += math.log(float(tok[2]) / v) + parser.add_argument("units", help="unit system can be lj, real or si") + parser.add_argument("Temperature", type=float, help="The temperature of the system") + parser.add_argument("InputFile", help="The name of the file with the data from compute fep.") + + args = parser.parse_args() + + r_value = {'lj': 1.0, 'real': 0.0019872036, 'si': 8.314} + + if args.units in r_value: + rt = r_value[args.units] * args.Temperature + else: + sys.exit("The provided units keyword is not valid") + + v = 1.0 + mysum = 0.0 + + with open(args.InputFile, "r") as input_file: + for line in input_file: + if line.startswith("#"): + continue + tok = line.split() + if len(tok) == 4: + v = float(tok[3]) + mysum += math.log(float(tok[2]) / v) + + print(-rt * mysum) + +if __name__ == "__main__": + compute_fep() -print(-rt * sum) From aadeb1149d7cc88335b577744cc24cdb322b403d Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 15:14:05 +0200 Subject: [PATCH 163/258] double host write, wrong dpd cond --- lib/gpu/lal_dpd_charged.cpp | 7 +------ lib/gpu/lal_dpd_charged.cu | 10 +++++----- lib/gpu/lal_dpd_charged.h | 2 +- lib/gpu/lal_dpd_charged_ext.cpp | 6 +++--- 4 files changed, 10 insertions(+), 15 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 96cdeffbc6..8a86ea9cd1 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -112,13 +112,8 @@ int DPDChargedT::init(const int ntypes, this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_a0,host_gamma, host_sigma,host_cut_dpd); - // Allocate a host write buffer for data initialization - UCL_H_Vec host_rsq(lj_types*lj_types*32,*(this->ucl_device), - UCL_WRITE_ONLY); - for (int i=0; iucl_device),UCL_READ_ONLY); - this->atom->type_pack4(ntypes,lj_types,cutsq,host_rsq,host_cutsq, + this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, host_cut_dpdsq, host_scale, host_cut_slatersq); double special_sqrt[4]; diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 1093377122..668a950f23 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -249,7 +249,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, // apply DPD force if distance below DPD cutoff // cutsq[mtype].y -> DPD squared cutoff - if (rsq < cutsq[mtype].y && r < EPSILON) { + if (rsq < cutsq[mtype].y && r > EPSILON) { numtyp rinv=ucl_recip(r); numtyp delvx = iv.x - jv.x; @@ -350,7 +350,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, const int eflag, const int vflag, const int inum, const int nbor_pitch, const __global numtyp4 *restrict v_, - const __global numtyp4 *restrict cutsq, + const __global numtyp4 *restrict cutsq_in, const numtyp dtinvsqrt, const int seed, const int timestep, const numtyp qqrd2e, const numtyp g_ewald, const numtyp lamda, @@ -360,10 +360,10 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, atom_info(t_per_atom,ii,tid,offset); __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; + __local numtyp4 cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_lj[4]; __local numtyp sp_sqrt[4]; /// COUL Init - __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp sp_cl[4]; if (tid<4) { sp_lj[tid]=sp_lj_in[tid]; @@ -372,7 +372,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, } if (tid DPD squared cutoff - if (rsq < cutsq[mtype].y && r < EPSILON) { + if (rsq < cutsq[mtype].y && r > EPSILON) { numtyp rinv=ucl_recip(r); numtyp delvx = iv.x - jv.x; diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_charged.h index 2b24cd1b88..60d041f5aa 100644 --- a/lib/gpu/lal_dpd_charged.h +++ b/lib/gpu/lal_dpd_charged.h @@ -66,7 +66,7 @@ class DPDCharged : public BaseDPD { /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd UCL_D_Vec coeff; - /// cutsq.x = cutsq, cutsq.y = cut_dpd_sq, cutsq.z = scale, cutsq.w = cut_slatersq + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = scale, cutsq.w = cut_slatersq UCL_D_Vec cutsq; /// Special LJ values diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_charged_ext.cpp index 6899bb4e82..a8e153300a 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_charged_ext.cpp @@ -27,7 +27,7 @@ static DPDCharged DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, +int dpd_charged_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, @@ -55,7 +55,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, dou int init_ok=0; if (world_me==0) - init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, + init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, @@ -75,7 +75,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, dou fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=DPDCMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, + init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen, From f5b2eb3a80209a2b3e6ce60372a28b939300ac99 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 15:16:54 +0200 Subject: [PATCH 164/258] Update lal_dpd_charged.cu --- lib/gpu/lal_dpd_charged.cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 668a950f23..cf6c79c477 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -485,7 +485,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; numtyp prefactor = extra[j].x; - prefactor *= qqrd2e * scale[mtype] * qtmp/r; + prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; numtyp rlamdainv = r * lamdainv; numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); From 85c345cf2d4040889e4043e47eb276db1dfafb2c Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Fri, 7 Jun 2024 16:51:32 +0200 Subject: [PATCH 165/258] duplicate calc of r --- lib/gpu/lal_dpd_charged.cu | 4 ---- 1 file changed, 4 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index cf6c79c477..8f25210a83 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -292,8 +292,6 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; - - numtyp r = ucl_rsqrt(r2inv); numtyp grij = g_ewald * r; numtyp expm2 = ucl_exp(-grij*grij); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); @@ -478,8 +476,6 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; - - numtyp r = ucl_rsqrt(r2inv); numtyp grij = g_ewald * r; numtyp expm2 = ucl_exp(-grij*grij); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); From 43ce6b018adeb8048b285e786b99d851084bfb3d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 01:30:35 -0400 Subject: [PATCH 166/258] update Plumed support for version 2.8.4 and 2.9.1 --- cmake/Modules/Packages/PLUMED.cmake | 4 ++-- lib/plumed/Install.py | 4 +++- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index b1a4f3cc72..562379eb78 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -21,9 +21,9 @@ else() set(PLUMED_CONFIG_OMP "--disable-openmp") endif() -set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.8.3/plumed-src-2.8.3.tgz" +set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.1/plumed-src-2.9.1.tgz" CACHE STRING "URL for PLUMED tarball") -set(PLUMED_MD5 "76d23cd394eba9e6530316ed1184e219" CACHE STRING "MD5 checksum of PLUMED tarball") +set(PLUMED_MD5 "c3b2d31479c1e9ce211719d40e9efbd7" CACHE STRING "MD5 checksum of PLUMED tarball") mark_as_advanced(PLUMED_URL) mark_as_advanced(PLUMED_MD5) diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 4a158cb31f..4713cf9196 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py', # settings -version = "2.8.3" +version = "2.9.1" mode = "static" # help message @@ -46,7 +46,9 @@ checksums = { \ '2.8.1' : '6bfe72ebdae63dc38a9ca27d9b0e08f8', \ '2.8.2' : '599092b6a0aa6fff992612537ad98994', \ '2.8.3' : '76d23cd394eba9e6530316ed1184e219', \ + '2.8.4' : '9f59c4f9bda86fe5bef19543c295a981', \ '2.9.0' : '661eabeebee05cf84bbf9dc23d7d5f46', \ + '2.9.1' : 'c3b2d31479c1e9ce211719d40e9efbd7', \ } # parse and process arguments From 5be5a5380142df5ac9fbbbf840b0552558296f48 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 04:10:52 -0400 Subject: [PATCH 167/258] correct documentation for added bond hybrid/kk --- doc/src/Commands_bond.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index fcd725d787..73235cf3c6 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -27,7 +27,7 @@ OPT. * :doc:`none ` * :doc:`zero ` - * :doc:`hybrid ` + * :doc:`hybrid (k) ` * * * @@ -72,7 +72,7 @@ OPT. * :doc:`none ` * :doc:`zero ` - * :doc:`hybrid (k) ` + * :doc:`hybrid ` * * * From 69a31b7da79ef42136ecf04e5904d126a084ee61 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 04:12:51 -0400 Subject: [PATCH 168/258] dependent python packages have caught up with changes in sphinx 7.3.7 --- doc/utils/requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index 816d52bf54..5bb8e3911d 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,4 +1,4 @@ -Sphinx >= 5.3.0, <7.3 +Sphinx >= 5.3.0, <8.0 sphinxcontrib-spelling sphinxcontrib-jquery git+https://github.com/akohlmey/sphinx-fortran@parallel-read From 91b9308d4f82109e362cf2f39e4d203f77e84ec8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 07:02:18 -0400 Subject: [PATCH 169/258] initial version of pair style hybrid/molecular --- doc/src/Commands_pair.rst | 2 +- doc/src/pair_hybrid.rst | 42 +++++++++++++++++++++++++++++---------- doc/src/pair_style.rst | 1 + src/neigh_list.cpp | 19 ++++++++++-------- src/neigh_list.h | 1 + src/neigh_request.cpp | 9 +++++++++ src/neigh_request.h | 5 +++++ src/neighbor.cpp | 15 ++++++++++---- src/neighbor.h | 3 ++- src/npair_halffull.h | 12 +++++------ src/npair_skip.cpp | 12 ++++++++--- src/npair_skip.h | 14 +++++++------ src/npair_skip_respa.h | 4 ++-- src/pair_hybrid.cpp | 8 ++++++-- 14 files changed, 103 insertions(+), 44 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..0629afbf08 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -26,6 +26,7 @@ OPT. * :doc:`none ` * :doc:`zero ` * :doc:`hybrid (k) ` + * :doc:`hybrid/molecular ` * :doc:`hybrid/overlay (k) ` * :doc:`hybrid/scaled ` * :doc:`kim ` @@ -34,7 +35,6 @@ OPT. * * * - * * :doc:`adp (ko) ` * :doc:`agni (o) ` * :doc:`aip/water/2dm (t) ` diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst index a33991e43e..4108aa6154 100644 --- a/doc/src/pair_hybrid.rst +++ b/doc/src/pair_hybrid.rst @@ -1,5 +1,6 @@ .. index:: pair_style hybrid .. index:: pair_style hybrid/kk +.. index:: pair_style hybrid/molecular .. index:: pair_style hybrid/overlay .. index:: pair_style hybrid/overlay/kk .. index:: pair_style hybrid/scaled @@ -9,6 +10,9 @@ pair_style hybrid command Accelerator Variants: *hybrid/kk* +pair_style hybrid/molecular command +=================================== + pair_style hybrid/overlay command ================================= @@ -23,6 +27,7 @@ Syntax .. code-block:: LAMMPS pair_style hybrid style1 args style2 args ... + pair_style hybrid/molecular factor1 style1 args factor2 style 2 args pair_style hybrid/overlay style1 args style2 args ... pair_style hybrid/scaled factor1 style1 args factor2 style 2 args ... @@ -47,6 +52,10 @@ Examples pair_coeff * * tersoff Si.tersoff Si pair_coeff * * sw Si.sw Si + pair_style hybrid/molecular lj/cut 2.5 lj/cut 2.5 + pair_coeff * * lj/cut 1 1.0 1.0 + pair_coeff * * lj/cut 2 1.5 1.0 + variable one equal ramp(1.0,0.0) variable two equal 1.0-v_one pair_style hybrid/scaled v_one lj/cut 2.5 v_two morse 2.5 @@ -56,17 +65,26 @@ Examples Description """"""""""" -The *hybrid*, *hybrid/overlay*, and *hybrid/scaled* styles enable the -use of multiple pair styles in one simulation. With the *hybrid* style, -exactly one pair style is assigned to each pair of atom types. With the -*hybrid/overlay* and *hybrid/scaled* styles, one or more pair styles can -be assigned to each pair of atom types. The assignment of pair styles -to type pairs is made via the :doc:`pair_coeff ` command. -The major difference between the *hybrid/overlay* and *hybrid/scaled* -styles is that the *hybrid/scaled* adds a scale factor for each -sub-style contribution to forces, energies and stresses. Because of the -added complexity, the *hybrid/scaled* style has more overhead and thus -may be slower than *hybrid/overlay*. +The *hybrid*, *hybrid/overlay*, *hybrid/molecular*, and *hybrid/scaled* +styles enable the use of multiple pair styles in one simulation. With +the *hybrid* style, exactly one pair style is assigned to each pair of +atom types. With the *hybrid/overlay* and *hybrid/scaled* styles, one +or more pair styles can be assigned to each pair of atom types. With +the hybrid/molecular style, pair styles are assigned to either intra- +or inter-molecular interactions. + +The assignment of pair styles to type pairs is made via the +:doc:`pair_coeff ` command. The major difference between +the *hybrid/overlay* and *hybrid/scaled* styles is that the +*hybrid/scaled* adds a scale factor for each sub-style contribution to +forces, energies and stresses. Because of the added complexity, the +*hybrid/scaled* style has more overhead and thus may be slower than +*hybrid/overlay*. + +The *hybrid/molecular* pair style accepts *only* two sub-styles: the +first is assigned to intra-molecular interactions (i.e. both atoms +have the same molecule ID), the second to inter-molecular interactions +(i.e. interacting atoms have different molecule IDs). Here are two examples of hybrid simulations. The *hybrid* style could be used for a simulation of a metal droplet on a LJ surface. The metal @@ -476,6 +494,8 @@ the same or else LAMMPS will generate an error. Pair style *hybrid/scaled* currently only works for non-accelerated pair styles and pair styles from the OPT package. +Pair style *hybrid/molecular* is not compatible with manybody potentials. + When using pair styles from the GPU package they must not be listed multiple times. LAMMPS will detect this and abort. diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 74dfce6b01..13dd922043 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -108,6 +108,7 @@ accelerated styles exist. * :doc:`none ` - turn off pairwise interactions * :doc:`hybrid ` - multiple styles of pairwise interactions +* :doc:`hybrid/molecular ` - different pair styles for intra- and inter-molecular interactions * :doc:`hybrid/overlay ` - multiple styles of superposed pairwise interactions * :doc:`hybrid/scaled ` - multiple styles of scaled superposed pairwise interactions * :doc:`zero ` - neighbor list but no interactions diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 4bdd58eead..878ee98917 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -148,6 +148,7 @@ void NeighList::post_constructor(NeighRequest *nq) copy = nq->copy; trim = nq->trim; id = nq->id; + molskip = nq->molskip; if (nq->copy) { listcopy = neighbor->lists[nq->copylist]; @@ -157,14 +158,16 @@ void NeighList::post_constructor(NeighRequest *nq) if (nq->skip) { listskip = neighbor->lists[nq->skiplist]; - int ntypes = atom->ntypes; - iskip = new int[ntypes+1]; - memory->create(ijskip,ntypes+1,ntypes+1,"neigh_list:ijskip"); - int i,j; - for (i = 1; i <= ntypes; i++) iskip[i] = nq->iskip[i]; - for (i = 1; i <= ntypes; i++) - for (j = 1; j <= ntypes; j++) - ijskip[i][j] = nq->ijskip[i][j]; + if (!molskip) { + int ntypes = atom->ntypes; + iskip = new int[ntypes+1]; + memory->create(ijskip,ntypes+1,ntypes+1,"neigh_list:ijskip"); + int i,j; + for (i = 1; i <= ntypes; i++) iskip[i] = nq->iskip[i]; + for (i = 1; i <= ntypes; i++) + for (j = 1; j <= ntypes; j++) + ijskip[i][j] = nq->ijskip[i][j]; + } } if (nq->halffull) diff --git a/src/neigh_list.h b/src/neigh_list.h index 01e9a1c6a7..4c592772ad 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -46,6 +46,7 @@ class NeighList : protected Pointers { int kk2cpu; // 1 if this list is copied from Kokkos to CPU int copymode; // 1 if this is a Kokkos on-device copy int id; // copied from neighbor list request + int molskip; // 1/2 if this is an intra-/inter-molecular skip list // data structs to store neighbor pairs I,J and associated values diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 280b5c54ae..262bc5254f 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -76,6 +76,7 @@ NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp) skip = 0; iskip = nullptr; ijskip = nullptr; + molskip = 0; // only set when command = 1; @@ -183,6 +184,8 @@ int NeighRequest::identical(NeighRequest *other) int NeighRequest::same_skip(NeighRequest *other) { + if (molskip != other->molskip) return 0; + const int ntypes = atom->ntypes; int same = 1; @@ -307,6 +310,12 @@ void NeighRequest::set_skip(int *_iskip, int **_ijskip) ijskip = _ijskip; } +void NeighRequest::set_molskip(int _molskip) +{ + skip = 1; + molskip = _molskip; +} + void NeighRequest::enable_full() { half = 0; diff --git a/src/neigh_request.h b/src/neigh_request.h index fa57922c93..caa9e05ad6 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -29,6 +29,9 @@ class NeighRequest : protected Pointers { friend class NPairSkipTrimIntel; friend class FixIntel; + public: + enum { REGULAR, INTRA, INTER }; + protected: void *requestor; // class that made request int requestor_instance; // instance of that class (only Fix, Compute, Pair) @@ -88,6 +91,7 @@ class NeighRequest : protected Pointers { int skip; // 1 if this list skips atom types from another list int *iskip; // iskip[i] if atoms of type I are not in list int **ijskip; // ijskip[i][j] if pairs of type I,J are not in list + int molskip; // 0 reqular list, 1 keep only intra-molecular entries, 2 keep inter-molecular // command_style only set if command = 1 // allows print_pair_info() to access command name @@ -137,6 +141,7 @@ class NeighRequest : protected Pointers { void set_kokkos_device(int); void set_kokkos_host(int); void set_skip(int *, int **); + void set_molskip(int); void enable_full(); void enable_ghost(); void enable_intel(); diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 63d14acb9a..59ddf87698 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1800,10 +1800,17 @@ void Neighbor::print_pairwise_info() else out += fmt::format(", half/full from ({})",rq->halffulllist+1); } else if (rq->skip) { - if (rq->trim) - out += fmt::format(", skip trim from ({})",rq->skiplist+1); - else - out += fmt::format(", skip from ({})",rq->skiplist+1); + if (rq->molskip) { + if (rq->trim) + out += fmt::format(", molskip trim from ({})",rq->skiplist+1); + else + out += fmt::format(", molskip from ({})",rq->skiplist+1); + } else { + if (rq->trim) + out += fmt::format(", skip trim from ({})",rq->skiplist+1); + else + out += fmt::format(", skip from ({})",rq->skiplist+1); + } } out += "\n"; diff --git a/src/neighbor.h b/src/neighbor.h index 8533fe5efa..5e0165b411 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -334,7 +334,8 @@ namespace NeighConst { NP_HALF_FULL = 1 << 23, NP_OFF2ON = 1 << 24, NP_MULTI_OLD = 1 << 25, - NP_TRIM = 1 << 26 + NP_TRIM = 1 << 26, + NP_INTRA = 1 << 27 }; enum { diff --git a/src/npair_halffull.h b/src/npair_halffull.h index 41d2e37dc4..99d734dba7 100644 --- a/src/npair_halffull.h +++ b/src/npair_halffull.h @@ -53,13 +53,13 @@ typedef NPairHalffull<1, 0, 0> NPairHalffullNewton; NPairStyle(halffull/newton/skip, NPairHalffullNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_ORTHO | NP_SKIP); + NP_ORTHO | NP_SKIP | NP_INTRA); typedef NPairHalffull<1, 1, 0> NPairHalffullNewtonTri; NPairStyle(halffull/newton/skip/tri, NPairHalffullNewtonTri, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_TRI | NP_SKIP); + NP_TRI | NP_SKIP | NP_INTRA); typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff, @@ -71,7 +71,7 @@ typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/skip, NPairHalffullTrimNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM); + NP_ORTHO | NP_TRI | NP_SKIP | NP_INTRA | NP_TRIM); typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/ghost, @@ -83,7 +83,7 @@ typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/skip/ghost, NPairHalffullTrimNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM); + NP_ORTHO | NP_TRI | NP_SKIP | NP_INTRA | NP_GHOST | NP_TRIM); typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton; NPairStyle(halffull/trim/newton, @@ -101,13 +101,13 @@ typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton; NPairStyle(halffull/trim/newton/skip, NPairHalffullTrimNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_ORTHO | NP_SKIP | NP_TRIM); + NP_ORTHO | NP_SKIP | NP_INTRA | NP_TRIM); typedef NPairHalffull<1, 1, 1> NPairHalffullTrimNewtonTri; NPairStyle(halffull/trim/newton/tri/skip, NPairHalffullTrimNewtonTri, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_TRI | NP_SKIP | NP_TRIM); + NP_TRI | NP_SKIP | NP_INTRA | NP_TRIM); // clang-format on #else diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 6afb43bc16..91d94edea0 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -17,6 +17,7 @@ #include "error.h" #include "my_page.h" #include "neigh_list.h" +#include "neigh_request.h" using namespace LAMMPS_NS; @@ -41,11 +42,13 @@ void NPairSkipTemp::build(NeighList *list) int *type = atom->type; int nlocal = atom->nlocal; + tagint *molecule = atom->molecule; int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; MyPage *ipage = list->ipage; + int molskip = list->molskip; int *ilist_skip = list->listskip->ilist; int *numneigh_skip = list->listskip->numneigh; @@ -71,7 +74,8 @@ void NPairSkipTemp::build(NeighList *list) for (ii = 0; ii < num_skip; ii++) { i = ilist_skip[ii]; itype = type[i]; - if (iskip[itype]) continue; + + if (!molskip && iskip[itype]) continue; if (TRIM) { xtmp = x[i][0]; @@ -90,8 +94,10 @@ void NPairSkipTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; - + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; + if (TRIM) { delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; diff --git a/src/npair_skip.h b/src/npair_skip.h index cb0d201555..31c4910c93 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -16,41 +16,43 @@ typedef NPairSkipTemp<0> NPairSkip; NPairStyle(skip, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipTemp<0> NPairSkip; NPairStyle(skip/ghost, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST); typedef NPairSkipTemp<0> NPairSkipSize; NPairStyle(skip/half/size, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipTemp<1> NPairSkipTrim; NPairStyle(skip/trim, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); typedef NPairSkipTemp<1> NPairSkipTrim; NPairStyle(skip/ghost/trim, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM); typedef NPairSkipTemp<1> NPairSkipTrimSize; NPairStyle(skip/trim/half/size, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); // clang-format on diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index af25e84faf..00d5b7f70b 100644 --- a/src/npair_skip_respa.h +++ b/src/npair_skip_respa.h @@ -16,14 +16,14 @@ typedef NPairSkipRespaTemp<0> NPairSkipRespa; NPairStyle(skip/half/respa, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipRespaTemp<1> NPairSkipTrimRespa; NPairStyle(skip/trim/half/respa, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index d257973617..c6a1b4695f 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -321,11 +321,12 @@ void PairHybrid::settings(int narg, char **arg) iarg = 0; nstyles = 0; + const std::string mystyle = force->pair_style; while (iarg < narg) { if (utils::strmatch(arg[iarg],"^hybrid")) - error->all(FLERR,"Pair style hybrid cannot have hybrid as a sub-style"); + error->all(FLERR,"Pair style {} cannot have hybrid as a sub-style", mystyle); if (strcmp(arg[iarg],"none") == 0) - error->all(FLERR,"Pair style hybrid cannot have none as a sub-style"); + error->all(FLERR,"Pair style {} cannot have none as a sub-style", mystyle); styles[nstyles] = force->new_pair(arg[iarg],1,dummy); keywords[nstyles] = force->store_style(arg[iarg],0); @@ -345,6 +346,9 @@ void PairHybrid::settings(int narg, char **arg) nstyles++; } + if (utils::strmatch(mystyle,"^hybrid/molecular") && (nstyles != 2)) + error->all(FLERR, "Pair style {} must have exactly two sub-styles", mystyle); + delete[] cutmax_style; cutmax_style = new double[nstyles]; memset(cutmax_style, 0, nstyles*sizeof(double)); From 3f901f2d8e393e7727fd0eea476fcdcd7da8751b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 07:03:14 -0400 Subject: [PATCH 170/258] reset manybody_flag if threebody terms are turned on or off in sw pair style --- src/MANYBODY/pair_sw.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index 18b642967c..74d1ae1871 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -250,6 +250,7 @@ void PairSW::settings(int narg, char ** arg) // pair_coeff * * and can enable the single function. one_coeff = skip_threebody_flag ? 0 : 1; single_enable = skip_threebody_flag ? 1 : 0; + manybody_flag = skip_threebody_flag ? 0 : 1; iarg += 2; } else error->all(FLERR, "Illegal pair_style sw keyword: {}", arg[iarg]); } From 117786aa7b44440c977c732839be1fb84b16b012 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 10:30:57 -0400 Subject: [PATCH 171/258] support molskip for r-RESPA neighbor lists --- src/npair_skip_respa.cpp | 17 +++++++++++++---- src/pair_hybrid.cpp | 3 +-- 2 files changed, 14 insertions(+), 6 deletions(-) diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp index 4c3dda91eb..211aa6142a 100644 --- a/src/npair_skip_respa.cpp +++ b/src/npair_skip_respa.cpp @@ -18,6 +18,7 @@ #include "error.h" #include "my_page.h" #include "neigh_list.h" +#include "neigh_request.h" using namespace LAMMPS_NS; @@ -39,11 +40,13 @@ void NPairSkipRespaTemp::build(NeighList *list) int *neighptr, *jlist, *neighptr_inner, *neighptr_middle; int *type = atom->type; + tagint *molecule = atom->molecule; int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; MyPage *ipage = list->ipage; + int molskip = list->molskip; int *ilist_skip = list->listskip->ilist; int *numneigh_skip = list->listskip->numneigh; @@ -90,7 +93,7 @@ void NPairSkipRespaTemp::build(NeighList *list) for (ii = 0; ii < inum_skip; ii++) { i = ilist_skip[ii]; itype = type[i]; - if (iskip[itype]) continue; + if (!molskip && iskip[itype]) continue; if (TRIM) { xtmp = x[i][0]; @@ -114,7 +117,9 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; @@ -135,7 +140,9 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; @@ -157,7 +164,9 @@ void NPairSkipRespaTemp::build(NeighList *list) for (jj = 0; jj < jnum; jj++) { joriginal = jlist[jj]; j = joriginal & NEIGHMASK; - if (ijskip[itype][type[j]]) continue; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; if (TRIM) { delx = xtmp - x[j][0]; diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index c6a1b4695f..09f233a4f6 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -398,8 +398,7 @@ void PairHybrid::flags() for (m = 0; m < nstyles; m++) { if (styles[m]) comm_forward = MAX(comm_forward,styles[m]->comm_forward); if (styles[m]) comm_reverse = MAX(comm_reverse,styles[m]->comm_reverse); - if (styles[m]) comm_reverse_off = MAX(comm_reverse_off, - styles[m]->comm_reverse_off); + if (styles[m]) comm_reverse_off = MAX(comm_reverse_off,styles[m]->comm_reverse_off); } // single_enable = 1 if all sub-styles are set From 5fb1776fa10c5e3fa865defbe6632695a97eacc9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 10:31:37 -0400 Subject: [PATCH 172/258] add implementation of pair style hybrid/molecular --- src/pair_hybrid_molecular.cpp | 162 ++++++++++++++++++++++++++++++++++ src/pair_hybrid_molecular.h | 40 +++++++++ 2 files changed, 202 insertions(+) create mode 100644 src/pair_hybrid_molecular.cpp create mode 100644 src/pair_hybrid_molecular.h diff --git a/src/pair_hybrid_molecular.cpp b/src/pair_hybrid_molecular.cpp new file mode 100644 index 0000000000..3f70896467 --- /dev/null +++ b/src/pair_hybrid_molecular.cpp @@ -0,0 +1,162 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_hybrid_molecular.h" + +#include "atom.h" +#include "error.h" +#include "neigh_request.h" +#include "neighbor.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairHybridMolecular::PairHybridMolecular(LAMMPS *lmp) : PairHybridOverlay(lmp) {} + +/* ---------------------------------------------------------------------- + modify neighbor list requests +------------------------------------------------------------------------- */ + +void PairHybridMolecular::init_style() +{ + if (!atom->molecule_flag) + error->all(FLERR, "Pair style hybrid/molecular requires atom attribute molecule"); + if (manybody_flag) + error->all(FLERR, "Pair style hybrid/molecular is not compatible with manybody potentials"); + + PairHybridOverlay::init_style(); + + // modify neighbor list requests + + bool first = true; + for (auto &request : neighbor->get_pair_requests()) { + if (first) { + request->set_molskip(NeighRequest::INTER); + first = false; + } else { + request->set_molskip(NeighRequest::INTRA); + } + } + born_matrix_enable = 0; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairHybridMolecular::init_one(int i, int j) +{ + // if I,J is not set explicitly: + // perform mixing only if I,I sub-style = J,J sub-style + // plus I,I and J,J need the same number of substyles + + if (setflag[i][j] == 0) { + if (nmap[i][i] != nmap[j][j]) + error->one(FLERR,"All pair coeffs are not set"); + int num = 0; + for (int k = 0; k < nmap[i][i]; ++k) { + for (int l = 0; l < nmap[j][j]; ++l) { + if (map[i][i][k] == map[j][j][l]) { + map[i][j][num] = map[i][i][k]; + ++num; + nmap[i][j] = num; + } + } + } + if (nmap[i][i] != nmap[i][j]) + error->one(FLERR,"All pair coeffs are not set"); + } + nmap[j][i] = nmap[i][j]; + + // call init/mixing for all sub-styles of I,J + // set cutsq in sub-style just as Pair::init() does via call to init_one() + // set cutghost for I,J and J,I just as sub-style does + // sum tail corrections for I,J + // return max cutoff of all sub-styles assigned to I,J + // if no sub-styles assigned to I,J (pair_coeff none), cutmax = 0.0 returned + + double cutmax = 0.0; + cutghost[i][j] = cutghost[j][i] = 0.0; + if (tail_flag) etail_ij = ptail_ij = 0.0; + + for (int k = 0; k < nmap[i][j]; k++) { + map[j][i][k] = map[i][j][k]; + double cut = styles[map[i][j][k]]->init_one(i,j); + if (styles[map[i][j][k]]->did_mix) did_mix = true; + styles[map[i][j][k]]->cutsq[i][j] = styles[map[i][j][k]]->cutsq[j][i] = cut*cut; + if (styles[map[i][j][k]]->ghostneigh) + cutghost[i][j] = cutghost[j][i] = MAX(cutghost[i][j],styles[map[i][j][k]]->cutghost[i][j]); + if (tail_flag) { + etail_ij += styles[map[i][j][k]]->etail_ij; + ptail_ij += styles[map[i][j][k]]->ptail_ij; + } + cutmax = MAX(cutmax,cut); + + int istyle; + for (istyle = 0; istyle < nstyles; istyle++) + if (styles[istyle] == styles[map[i][j][k]]) break; + + if (styles[istyle]->trim_flag) { + + if (cut > cutmax_style[istyle]) { + cutmax_style[istyle] = cut; + + for (auto &request : neighbor->get_pair_requests()) { + if (styles[istyle] == request->get_requestor()) { + request->set_cutoff(cutmax_style[istyle]); + break; + } + } + } + } + } + return cutmax; +} + +/* ---------------------------------------------------------------------- + call sub-style to compute single interaction + error if sub-style does not support single() call + since overlay could have multiple sub-styles, sum results explicitly +------------------------------------------------------------------------- */ + +double PairHybridMolecular::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, double &fforce) +{ + if (nmap[itype][jtype] == 0) + error->one(FLERR,"Invoked pair single() on sub-style none"); + + double fone; + fforce = 0.0; + double esum = 0.0; + if (nmap[itype][jtype] == 2) { + int m = 0; + if (atom->molecule[i] != atom->molecule[j]) m = 1; + const int mystyle = map[itype][jtype][m]; + if (rsq < styles[mystyle]->cutsq[itype][jtype]) { + if (styles[mystyle]->single_enable == 0) + error->one(FLERR,"Pair hybrid/molecular sub-style {} does not support single() call", + keywords[mystyle]); + + if ((special_lj[mystyle] != nullptr) || (special_coul[mystyle] != nullptr)) + error->one(FLERR,"Pair hybrid/molecular single() calls do not support per sub-style " + "special bond values"); + + esum += styles[mystyle]->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone); + fforce += fone; + } + } + + if (single_extra) copy_svector(itype,jtype); + return esum; +} diff --git a/src/pair_hybrid_molecular.h b/src/pair_hybrid_molecular.h new file mode 100644 index 0000000000..4493de777e --- /dev/null +++ b/src/pair_hybrid_molecular.h @@ -0,0 +1,40 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(hybrid/molecular,PairHybridMolecular); +// clang-format on +#else + +#ifndef LMP_PAIR_HYBRID_MOLECULAR_H +#define LMP_PAIR_HYBRID_MOLECULAR_H + +#include "pair_hybrid_overlay.h" + +namespace LAMMPS_NS { + +class PairHybridMolecular : public PairHybridOverlay { + public: + PairHybridMolecular(class LAMMPS *); + + void init_style() override; + double init_one(int, int) override; + + double single(int, int, int, int, double, double, double, double &) override; +}; + +} // namespace LAMMPS_NS + +#endif +#endif From 1f0cd8be2a8062c68d2975b264c00b2af52c6293 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 11:40:34 -0400 Subject: [PATCH 173/258] fix neighbor list request bug --- src/pair_hybrid_molecular.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pair_hybrid_molecular.cpp b/src/pair_hybrid_molecular.cpp index 3f70896467..67b654da61 100644 --- a/src/pair_hybrid_molecular.cpp +++ b/src/pair_hybrid_molecular.cpp @@ -42,10 +42,10 @@ void PairHybridMolecular::init_style() bool first = true; for (auto &request : neighbor->get_pair_requests()) { if (first) { - request->set_molskip(NeighRequest::INTER); + request->set_molskip(NeighRequest::INTRA); first = false; } else { - request->set_molskip(NeighRequest::INTRA); + request->set_molskip(NeighRequest::INTER); } } born_matrix_enable = 0; From f442cb4f6579641f8455a175c1145042c2f1db36 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 11:44:35 -0400 Subject: [PATCH 174/258] add unit tests for pair style hybrid/molecular --- .../tests/mol-pair-hybrid_molecular.yaml | 100 +++++++++++++++ .../mol-pair-hybrid_molecular_lj_morse.yaml | 119 ++++++++++++++++++ 2 files changed, 219 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml create mode 100644 unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml diff --git a/unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml b/unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml new file mode 100644 index 0000000000..6bdf3b679d --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml @@ -0,0 +1,100 @@ +--- +lammps_version: 17 Apr 2024 +tags: +date_generated: Sun Jun 9 11:41:13 2024 +epsilon: 1e-13 +skip_tests: +prerequisites: ! | + atom full + pair lj/cut + pair hybrid/molecular +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify shift yes +input_file: in.fourmol +pair_style: hybrid/molecular lj/cut 8.0 lj/cut 8.0 +pair_coeff: ! | + 1 1 lj/cut 1 0.02 2.5 + 2 2 lj/cut 1 0.005 1.0 + 2 4 lj/cut 1 0.005 0.5 + 3 3 lj/cut 1 0.02 3.2 + 4 4 lj/cut 1 0.015 3.1 + 5 5 lj/cut 1 0.015 3.1 + 1 1 lj/cut 2 0.02 2.5 + 2 2 lj/cut 2 0.005 1.0 + 2 4 lj/cut 2 0.005 0.5 + 3 3 lj/cut 2 0.02 3.2 + 4 4 lj/cut 2 0.015 3.1 + 5 5 lj/cut 2 0.015 3.1 +extract: ! "" +natoms: 29 +init_vdwl: 749.2470096189497 +init_coul: 0 +init_stress: ! |2- + 2.1793857186503237e+03 2.1988957679770601e+03 4.6653994738862348e+03 -7.5956544622684351e+02 2.4751393539193327e+01 6.6652061873806679e+02 +init_forces: ! |2 + 1 -2.3333390274530565e+01 2.6994567613591136e+02 3.3272827850621587e+02 + 2 1.5828554630423909e+02 1.3025008843536872e+02 -1.8629682358915150e+02 + 3 -1.3528903744071786e+02 -3.8704313350789641e+02 -1.4568978426110147e+02 + 4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292400e+00 + 5 -2.5176757267276137e+00 -4.0521510680612876e+00 1.2152704057983799e+01 + 6 -8.3190665562047559e+02 9.6394165349388811e+02 1.1509101492424440e+03 + 7 5.8203416066164465e+01 -3.3609013622052356e+02 -1.7179626006587687e+03 + 8 1.4451392646293456e+02 -1.0927476052490437e+02 3.9990594285329479e+02 + 9 7.9156945283109025e+01 8.5273009784086469e+01 3.5032175698457496e+02 + 10 5.3118875219106917e+02 -6.1040990846582008e+02 -1.8355872692632028e+02 + 11 -2.3530157265571860e+00 -5.9077640075588906e+00 -9.6590723956614433e+00 + 12 1.7527155197359406e+01 1.0633119514682473e+01 -7.9254397903886158e+00 + 13 8.0986409580712841e+00 -3.2098088269317300e+00 -1.4896399871387667e-01 + 14 -3.3852721291218524e+00 6.8636181224987947e-01 -8.7507190862837803e+00 + 15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840623e+00 + 16 4.6326331471561195e+02 -3.3087730492363477e+02 -1.1893030175606582e+03 + 17 -4.5334322060634048e+02 3.1554297967975305e+02 1.2058423415744451e+03 + 18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02 + 19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03 + 20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04 + 21 -7.1566158640374354e+01 -8.1615716383825756e+01 2.2589571940670788e+02 + 22 -1.0808840769631149e+02 -2.6193799449067580e+01 -1.6957912849816358e+02 + 23 1.7964463850759611e+02 1.0782102722442450e+02 -5.6305812731665995e+01 + 24 3.6591423637378952e+01 -2.1181597497621908e+02 1.1218307103182993e+02 + 25 -1.4851496072162067e+02 2.3907129270267117e+01 -1.2485640694398953e+02 + 26 1.1191134671510581e+02 1.8789783424990625e+02 1.2650143102803206e+01 + 27 5.1810412832328005e+01 -2.2705468907750404e+02 9.0849153441059272e+01 + 28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216493e+02 + 29 1.2861063251415737e+02 1.4952718246094852e+02 3.1216040111076957e+01 +run_vdwl: 719.4532389988315 +run_coul: 0 +run_stress: ! |2- + 2.1330157554553725e+03 2.1547730555430494e+03 4.3976512412988704e+03 -7.3873325485023713e+02 4.1743707190785464e+01 6.2788040986774649e+02 +run_forces: ! |2 + 1 -2.0299419744961813e+01 2.6686193379336868e+02 3.2358785871037435e+02 + 2 1.5298617928501707e+02 1.2596516341411086e+02 -1.7961292655320207e+02 + 3 -1.3353630670276331e+02 -3.7923748676909099e+02 -1.4291839777232488e+02 + 4 -7.8374717836014449e+00 2.1276610789788282e+00 -5.5845014473593917e+00 + 5 -2.5014258629959465e+00 -4.0250131424457543e+00 1.2103512372172734e+01 + 6 -8.0681466162480240e+02 9.2165651041424792e+02 1.0270802401119468e+03 + 7 5.5780302775854636e+01 -3.1117544157318952e+02 -1.5746997989226002e+03 + 8 1.3452983973683914e+02 -1.0064660034658647e+02 3.8851792520911863e+02 + 9 7.6746213900459239e+01 8.2501469902247337e+01 3.3944351209160595e+02 + 10 5.2128033526109800e+02 -5.9920098832868109e+02 -1.8126029871233905e+02 + 11 -2.3573118088794365e+00 -5.8616944553482799e+00 -9.6049808813641686e+00 + 12 1.7503975897697526e+01 1.0626930302269722e+01 -8.0603160114673926e+00 + 13 8.0530313324242382e+00 -3.1756495175042607e+00 -1.4618315691984204e-01 + 14 -3.3416065166863160e+00 6.6492606318663194e-01 -8.6345131440736740e+00 + 15 -2.2253843262483208e-01 8.5025661635305205e+00 3.0369735873547175e+00 + 16 4.3476329769010198e+02 -3.1171099668258080e+02 -1.1135222104230593e+03 + 17 -4.2469864617016134e+02 2.9615424659116553e+02 1.1302578406458213e+03 + 18 -1.8849988250623853e-02 -3.3371648038832503e-02 3.0986306282264790e-02 + 19 3.0940278115793517e-04 -2.4634536779368854e-04 1.7433360016754921e-03 + 20 -9.8648131231171901e-04 -1.0112587092668940e-03 3.6932949186791977e-04 + 21 -7.0490777148272102e+01 -7.9749189729874402e+01 2.2171013458550721e+02 + 22 -1.0638722739944252e+02 -2.5949513934649758e+01 -1.6645597092015180e+02 + 23 1.7686805727889882e+02 1.0571023691370021e+02 -5.5243362166860535e+01 + 24 3.8206035227327128e+01 -2.1022829679057401e+02 1.1260716393332925e+02 + 25 -1.4918888258035886e+02 2.3762162241718102e+01 -1.2549193847418989e+02 + 26 1.1097064525776705e+02 1.8645512086371158e+02 1.2861565481437628e+01 + 27 5.0800867695850577e+01 -2.2296598219372004e+02 8.8607407764830413e+01 + 28 -1.7694198509380672e+02 7.6029979926844575e+01 -1.1950523558040683e+02 + 29 1.2614900659680345e+02 1.4694257504728049e+02 3.0893400701043564e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml b/unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml new file mode 100644 index 0000000000..17fb89dc4f --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-hybrid_molecular_lj_morse.yaml @@ -0,0 +1,119 @@ +--- +lammps_version: 17 Apr 2024 +tags: +date_generated: Sun Jun 9 11:41:13 2024 +epsilon: 1e-13 +skip_tests: +prerequisites: ! | + atom full + pair lj/cut + pair morse + pair hybrid/molecular +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify shift yes +input_file: in.fourmol +pair_style: hybrid/molecular lj/cut 8.0 morse 8.0 +pair_coeff: ! | + 1 1 lj/cut 0.02 2.5 + 1 2 lj/cut 0.01 1.75 + 1 3 lj/cut 0.02 2.85 + 1 4 lj/cut 0.01732050807568877293 2.8 + 1 5 lj/cut 0.01732050807568877293 2.8 + 2 2 lj/cut 0.005 1.0 + 2 3 lj/cut 0.01 2.1 + 2 4 lj/cut 0.005 0.5 + 2 5 lj/cut 0.00866025403784438646 2.05 + 3 3 lj/cut 0.02 3.2 + 3 4 lj/cut 0.01732050807568877293 3.15 + 3 5 lj/cut 0.01732050807568877293 3.15 + 4 4 lj/cut 0.015 3.1 + 4 5 lj/cut 0.015 3.1 + 5 5 lj/cut 0.015 3.1 + 1 1 morse 0.0202798941614106 2.78203488021395 2.725417159299 + 1 2 morse 0.0101167811264648 3.9793050302425 1.90749569018897 + 1 3 morse 0.0202934330695928 2.43948720203264 3.10711749999622 + 1 4 morse 0.0175731334238374 2.48316585521317 3.05258880102438 + 1 5 morse 0.0175731334238374 2.48316585521317 3.05258880102438 + 2 2 morse 0.00503064360487288 6.98433077606902 1.08960295117864 + 2 3 morse 0.0101296013842819 3.31380153807866 2.28919067558352 + 2 4 morse 0.00497405122588691 14.0508902925745 0.544416409093563 + 2 5 morse 0.00877114211614446 3.39491256196178 2.23466262511073 + 3 3 morse 0.0203039874239943 2.17204344301477 3.48881895084762 + 3 4 morse 0.0175825321440736 2.20660439192238 3.43428999287994 + 3 5 morse 0.0175825321440736 2.20660439192238 3.43428999287994 + 4 4 morse 0.0152259201379927 2.24227873774009 3.37976131582396 + 4 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396 + 5 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396 +extract: ! "" +natoms: 29 +init_vdwl: 642.2857035487534 +init_coul: 0 +init_stress: ! |2- + 1.5446101412530770e+03 1.7762864877230827e+03 4.3406629723991382e+03 -2.4168966825090698e+02 -4.2399281241000449e+02 1.0313398732648857e+03 +init_forces: ! |2 + 1 -2.3337658999820331e+01 2.6994849929388920e+02 3.3272731927204762e+02 + 2 1.5828475525620013e+02 1.3025198646645657e+02 -1.8629727921784635e+02 + 3 -1.3530883593401191e+02 -3.8702990176780906e+02 -1.4568955729804821e+02 + 4 -7.8720974048138279e+00 2.1357285334450031e+00 -5.5956697614574145e+00 + 5 -2.5179872246085657e+00 -4.0521698308193113e+00 1.2152426584580066e+01 + 6 -1.0627539753780246e+02 3.7096636535889553e+02 1.6577829288882351e+03 + 7 6.2545311732649182e+01 -3.3857732069504033e+02 -1.7085638850072914e+03 + 8 -5.8544805218664203e+02 4.8619364551174579e+02 -1.1637016110669298e+02 + 9 7.9157108381891348e+01 8.5271268694585373e+01 3.5031950365280102e+02 + 10 5.3119792393751504e+02 -6.1042010285634149e+02 -1.8355328074325874e+02 + 11 -2.3525975498215241e+00 -5.9087312467830966e+00 -9.6592450379633981e+00 + 12 1.7514418718210869e+01 1.0633490551535797e+01 -7.9269392455530774e+00 + 13 8.0989976759274995e+00 -3.2092537736156967e+00 -1.4857368826935238e-01 + 14 -3.3831155658252769e+00 6.8583230320825528e-01 -8.7521044176224088e+00 + 15 -2.0078689909299524e-01 8.4842702953333049e+00 3.0127255727602438e+00 + 16 4.6326713730462569e+02 -3.3088113342819690e+02 -1.1892994362776039e+03 + 17 -4.5333858978430715e+02 3.1553830929611308e+02 1.2058459850635415e+03 + 18 -2.0452760511035117e-02 -3.1643654311568722e-02 2.7038063904994043e-02 + 19 6.7683676563436612e-04 5.5257878746558435e-04 3.4368881128008698e-04 + 20 -7.2687428125721442e-04 -6.4369255876917293e-04 -7.3055429537143658e-05 + 21 -7.1559739956792001e+01 -8.1623086552077027e+01 2.2588907386171752e+02 + 22 -1.0808827580116072e+02 -2.6193999003846525e+01 -1.6957935616989226e+02 + 23 1.7964485683675787e+02 1.0782085824265097e+02 -5.6306005220676077e+01 + 24 3.6592705490564995e+01 -2.1181065162415683e+02 1.1218892889291895e+02 + 25 -1.4851386780240065e+02 2.3908077402265249e+01 -1.2485428291933182e+02 + 26 1.1191162087301427e+02 1.8789805761651786e+02 1.2650515090480996e+01 + 27 5.1805674347396028e+01 -2.2705907095144718e+02 9.0852216146745278e+01 + 28 -1.8041330407833553e+02 7.7533936594765862e+01 -1.2206953762508090e+02 + 29 1.2861029896870866e+02 1.4952683033680830e+02 3.1216382013473979e+01 +run_vdwl: 612.532027437114 +run_coul: 0 +run_stress: ! |2- + 1.5079612443981077e+03 1.7300922919292559e+03 4.0645404509935297e+03 -2.2501656863720930e+02 -3.8440649220519191e+02 9.6872117407090468e+02 +run_forces: ! |2 + 1 -2.0303664163328520e+01 2.6686344032747223e+02 3.2358595259116754e+02 + 2 1.5298537986232245e+02 1.2596704781215615e+02 -1.7961336269199933e+02 + 3 -1.3340899705451542e+02 -3.7937983996408559e+02 -1.4304731523709151e+02 + 4 -7.8384621494638589e+00 2.1283385602122546e+00 -5.5847156581558837e+00 + 5 -2.5017213737297879e+00 -4.0250398342732856e+00 1.2103221315331954e+01 + 6 -1.0069389067343234e+02 3.4070704568948952e+02 1.4995989516904360e+03 + 7 5.6637967265264535e+01 -3.0800622792471370e+02 -1.5506690902144287e+03 + 8 -5.6211472712331181e+02 4.6807109251305587e+02 -1.0712697415342610e+02 + 9 7.6069407842570087e+01 8.0619386602314336e+01 3.3418245682682038e+02 + 10 5.1153094792744940e+02 -5.8811350830044319e+02 -1.7678443640175220e+02 + 11 -2.3568347685072353e+00 -5.8621926046697821e+00 -9.6044928327397194e+00 + 12 1.7464493846680174e+01 1.0623724119993449e+01 -8.0428896399820058e+00 + 13 8.0533880511151636e+00 -3.1750913604087598e+00 -1.4579751155151741e-01 + 14 -3.3394709175794697e+00 6.6440083564233665e-01 -8.6358918170724337e+00 + 15 -2.1889102849274136e-01 8.5021207266300767e+00 3.0365920030191385e+00 + 16 4.3476429812120438e+02 -3.1171100998816553e+02 -1.1135203700101538e+03 + 17 -4.2469867717957146e+02 2.9615706504039451e+02 1.1302529422580635e+03 + 18 -2.0438484585882859e-02 -3.1629705308846789e-02 2.7018991453856001e-02 + 19 6.6852492737214141e-04 5.4625495751892833e-04 3.4152455215868423e-04 + 20 -7.1620896561888831e-04 -6.3500663583982407e-04 -7.1700429767679216e-05 + 21 -7.0484355349417541e+01 -7.9756579011007801e+01 2.2170349595393003e+02 + 22 -1.0638710558378827e+02 -2.5949713015442118e+01 -1.6645620880910886e+02 + 23 1.7686828769914484e+02 1.0571007956441812e+02 -5.5243556600722584e+01 + 24 3.8207315780355771e+01 -2.1022299522635379e+02 1.1261302962088173e+02 + 25 -1.4918780612527124e+02 2.3763111781582175e+01 -1.2548982817638399e+02 + 26 1.1097093258138914e+02 1.8645536456663984e+02 1.2861936841695268e+01 + 27 5.0796145560529055e+01 -2.2297034959629724e+02 8.8610475497234873e+01 + 28 -1.7694213444502824e+02 7.6029840540845129e+01 -1.1950515191029582e+02 + 29 1.2614865956603674e+02 1.4694220660200173e+02 3.0893738250707873e+01 +... From 325350dce48032590620f5679072e9fa8ad6c07b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Jun 2024 12:03:40 -0400 Subject: [PATCH 175/258] small tweaks --- src/OPENMP/npair_skip_omp.h | 26 ++++++++++++++------------ src/neigh_request.cpp | 2 +- src/neighbor.cpp | 1 + src/npair_skip.cpp | 4 ++-- 4 files changed, 18 insertions(+), 15 deletions(-) diff --git a/src/OPENMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h index 937304ad3f..fe25174f5e 100644 --- a/src/OPENMP/npair_skip_omp.h +++ b/src/OPENMP/npair_skip_omp.h @@ -19,71 +19,73 @@ NPairStyle(skip/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/respa/omp, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/size/omp, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/omp, NPairSkipSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/oneside/omp, NPairSkipSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/ghost/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST); NPairStyle(skip/trim/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/respa/omp, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/size/omp, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/omp, NPairSkipTrimSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/oneside/omp, NPairSkipTrimSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/ghost/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | + NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP | NP_GHOST); // clang-format off diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 262bc5254f..77e71c6860 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -76,7 +76,7 @@ NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp) skip = 0; iskip = nullptr; ijskip = nullptr; - molskip = 0; + molskip = REGULAR; // only set when command = 1; diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 59ddf87698..24c83d92fd 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2170,6 +2170,7 @@ int Neighbor::choose_pair(NeighRequest *rq) if (!rq->ssa != !(mask & NP_SSA)) continue; if (!rq->skip != !(mask & NP_SKIP)) continue; + if (!(rq->molskip > NeighRequest::REGULAR) != !(mask & NP_INTRA)) continue; if (!rq->trim != !(mask & NP_TRIM)) continue; diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 91d94edea0..75802567b7 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -74,7 +74,7 @@ void NPairSkipTemp::build(NeighList *list) for (ii = 0; ii < num_skip; ii++) { i = ilist_skip[ii]; itype = type[i]; - + if (!molskip && iskip[itype]) continue; if (TRIM) { @@ -97,7 +97,7 @@ void NPairSkipTemp::build(NeighList *list) if (!molskip && ijskip[itype][type[j]]) continue; if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; - + if (TRIM) { delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; From e0c2009525f5dea4eb7ecc84e033b4d812b377c0 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Mon, 10 Jun 2024 11:33:58 +0200 Subject: [PATCH 176/258] update conditions, comments, better eflag handle --- lib/gpu/lal_dpd_charged.cu | 9 ++++--- src/DPD-BASIC/pair_dpd_charged.cpp | 39 +++++++++++++++--------------- src/GPU/pair_dpd_charged_gpu.cpp | 34 +++++++++++++------------- 3 files changed, 41 insertions(+), 41 deletions(-) diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_charged.cu index 8f25210a83..c96626d444 100644 --- a/lib/gpu/lal_dpd_charged.cu +++ b/lib/gpu/lal_dpd_charged.cu @@ -425,7 +425,7 @@ __kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, int mtype=itype+jx.w; - // cutsq[mtype].x -> global squared cutoff + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = scale, cutsq.w = cut_slatersq if (rsq (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); - e_coul += e; + numtyp e_sf = prefactor*(_erfc-e_slater); + if (factor_coul > (numtyp)0) e_sf -= factor_coul*prefactor*((numtyp)1.0 - e_slater); + e_coul += e_sf; } } // if cut_coulsq diff --git a/src/DPD-BASIC/pair_dpd_charged.cpp b/src/DPD-BASIC/pair_dpd_charged.cpp index 6468e75280..0c73b71c1a 100644 --- a/src/DPD-BASIC/pair_dpd_charged.cpp +++ b/src/DPD-BASIC/pair_dpd_charged.cpp @@ -85,11 +85,9 @@ void PairDPDCharged::compute(int eflag, int vflag) double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; int *ilist,*jlist,*numneigh,**firstneigh; double slater_term; - - evdwl = 0.0; + evdwl = ecoul = 0.0; ev_init(eflag,vflag); - ecoul = 0.0; double **x = atom->x; double **v = atom->v; @@ -140,9 +138,10 @@ void PairDPDCharged::compute(int eflag, int vflag) // forces if below maximum cutoff if (rsq < cutsq[itype][jtype]) { r = sqrt(rsq); - if (r < EPSILON) continue; // r can be 0.0 in DPD systems + if (evflag) evdwl = ecoul = 0.0; + // apply DPD force if distance below DPD cutoff - if (rsq < cut_dpdsq[itype][jtype]) { + if (rsq < cut_dpdsq[itype][jtype] && r > EPSILON) { rinv = 1.0/r; delvx = vxtmp - v[j][0]; delvy = vytmp - v[j][1]; @@ -161,11 +160,18 @@ void PairDPDCharged::compute(int eflag, int vflag) forcedpd *= factor_dpd; forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; forcedpd *= rinv; + + if (eflag) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } + } else forcedpd = 0.0; // apply Slater electrostatic force if distance below Slater cutoff // and the two species are charged - if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + if (rsq < cut_slatersq[itype][jtype]){ r2inv = 1.0/rsq; grij = g_ewald * r; expm2 = exp(-grij*grij); @@ -175,7 +181,13 @@ void PairDPDCharged::compute(int eflag, int vflag) prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); - forcecoul *= r2inv; + forcecoul *= r2inv; + + if (eflag) { + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } + } else forcecoul = 0.0; fpair = forcedpd + forcecoul; @@ -189,19 +201,6 @@ void PairDPDCharged::compute(int eflag, int vflag) f[j][2] -= delz*fpair; } - // tallies global or per-atom energy and virial only if needed - if (eflag) { - if (rsq < cut_dpdsq[itype][jtype]) { - // eng shifted to 0.0 at cutoff - evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; - evdwl *= factor_dpd; - } else evdwl = 0.0; - - if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ - ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); - if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); - } else ecoul = 0.0; - } if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,ecoul,fpair,delx,dely,delz); diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_charged_gpu.cpp index af4cbefe38..c3a48d6657 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_charged_gpu.cpp @@ -399,9 +399,9 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag // forces if below maximum cutoff if (rsq < cutsq[itype][jtype]) { r = sqrt(rsq); - if (r < EPSILON) continue; // r can be 0.0 in DPD systems + if (evflag) evdwl = ecoul = 0.0; // apply DPD force if distance below DPD cutoff - if (rsq < cut_dpdsq[itype][jtype]) { + if (rsq < cut_dpdsq[itype][jtype] && r > EPSILON ) { rinv = 1.0 / r; delvx = vxtmp - v[j][0]; delvy = vytmp - v[j][1]; @@ -426,11 +426,18 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag forcedpd *= factor_dpd; forcedpd += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt; forcedpd *= rinv; + + if (eflag) { + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } + } else forcedpd = 0.0; // apply Slater electrostatic force if distance below Slater cutoff // and the two species are charged - if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ + if (rsq < cut_slatersq[itype][jtype]){ r2inv = 1.0/rsq; grij = g_ewald * r; expm2 = exp(-grij*grij); @@ -440,7 +447,13 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); - forcecoul *= r2inv; + forcecoul *= r2inv; + + if (eflag) { + ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); + } + } else forcecoul = 0.0; fpair = forcedpd + forcecoul; @@ -449,19 +462,6 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag f[i][1] += dely * fpair; f[i][2] += delz * fpair; - if (eflag) { - if (rsq < cut_dpdsq[itype][jtype]) { - // eng shifted to 0.0 at cutoff - evdwl = 0.5*a0[itype][jtype]*cut_dpd[itype][jtype] * wd*wd; - evdwl *= factor_dpd; - } else evdwl = 0.0; - - if (cut_slater[itype][jtype] != 0.0 && rsq < cut_slatersq[itype][jtype]){ - ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); - if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); - } else ecoul = 0.0; - } - if (evflag) ev_tally_full(i, evdwl, ecoul, fpair, delx, dely, delz); } } From 1ec24db123da74de0f21417896184a17c3cc9b9a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 06:46:22 -0400 Subject: [PATCH 177/258] remove redundant and problem causing NP_INTRA flag --- src/OPENMP/npair_skip_omp.h | 24 ++++++++++++------------ src/neighbor.cpp | 1 - src/neighbor.h | 3 +-- src/npair_halffull.h | 12 ++++++------ src/npair_skip.h | 12 ++++++------ src/npair_skip_respa.h | 4 ++-- 6 files changed, 27 insertions(+), 29 deletions(-) diff --git a/src/OPENMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h index fe25174f5e..cdacad3742 100644 --- a/src/OPENMP/npair_skip_omp.h +++ b/src/OPENMP/npair_skip_omp.h @@ -19,73 +19,73 @@ NPairStyle(skip/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/respa/omp, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/size/omp, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/omp, NPairSkipSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/oneside/omp, NPairSkipSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/ghost/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST); NPairStyle(skip/trim/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/respa/omp, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/size/omp, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/omp, NPairSkipTrimSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_INTRA | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/oneside/omp, NPairSkipTrimSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_INTRA | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/ghost/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP | NP_GHOST); // clang-format off diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 24c83d92fd..59ddf87698 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2170,7 +2170,6 @@ int Neighbor::choose_pair(NeighRequest *rq) if (!rq->ssa != !(mask & NP_SSA)) continue; if (!rq->skip != !(mask & NP_SKIP)) continue; - if (!(rq->molskip > NeighRequest::REGULAR) != !(mask & NP_INTRA)) continue; if (!rq->trim != !(mask & NP_TRIM)) continue; diff --git a/src/neighbor.h b/src/neighbor.h index 5e0165b411..8533fe5efa 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -334,8 +334,7 @@ namespace NeighConst { NP_HALF_FULL = 1 << 23, NP_OFF2ON = 1 << 24, NP_MULTI_OLD = 1 << 25, - NP_TRIM = 1 << 26, - NP_INTRA = 1 << 27 + NP_TRIM = 1 << 26 }; enum { diff --git a/src/npair_halffull.h b/src/npair_halffull.h index 99d734dba7..41d2e37dc4 100644 --- a/src/npair_halffull.h +++ b/src/npair_halffull.h @@ -53,13 +53,13 @@ typedef NPairHalffull<1, 0, 0> NPairHalffullNewton; NPairStyle(halffull/newton/skip, NPairHalffullNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_ORTHO | NP_SKIP | NP_INTRA); + NP_ORTHO | NP_SKIP); typedef NPairHalffull<1, 1, 0> NPairHalffullNewtonTri; NPairStyle(halffull/newton/skip/tri, NPairHalffullNewtonTri, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_TRI | NP_SKIP | NP_INTRA); + NP_TRI | NP_SKIP); typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff, @@ -71,7 +71,7 @@ typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/skip, NPairHalffullTrimNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_INTRA | NP_TRIM); + NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM); typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/ghost, @@ -83,7 +83,7 @@ typedef NPairHalffull<0, 0, 1> NPairHalffullTrimNewtoff; NPairStyle(halffull/trim/newtoff/skip/ghost, NPairHalffullTrimNewtoff, NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF | - NP_ORTHO | NP_TRI | NP_SKIP | NP_INTRA | NP_GHOST | NP_TRIM); + NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM); typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton; NPairStyle(halffull/trim/newton, @@ -101,13 +101,13 @@ typedef NPairHalffull<1, 0, 1> NPairHalffullTrimNewton; NPairStyle(halffull/trim/newton/skip, NPairHalffullTrimNewton, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_ORTHO | NP_SKIP | NP_INTRA | NP_TRIM); + NP_ORTHO | NP_SKIP | NP_TRIM); typedef NPairHalffull<1, 1, 1> NPairHalffullTrimNewtonTri; NPairStyle(halffull/trim/newton/tri/skip, NPairHalffullTrimNewtonTri, NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | - NP_TRI | NP_SKIP | NP_INTRA | NP_TRIM); + NP_TRI | NP_SKIP | NP_TRIM); // clang-format on #else diff --git a/src/npair_skip.h b/src/npair_skip.h index 31c4910c93..72e86d3a3e 100644 --- a/src/npair_skip.h +++ b/src/npair_skip.h @@ -16,42 +16,42 @@ typedef NPairSkipTemp<0> NPairSkip; NPairStyle(skip, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipTemp<0> NPairSkip; NPairStyle(skip/ghost, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST); typedef NPairSkipTemp<0> NPairSkipSize; NPairStyle(skip/half/size, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipTemp<1> NPairSkipTrim; NPairStyle(skip/trim, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); typedef NPairSkipTemp<1> NPairSkipTrim; NPairStyle(skip/ghost/trim, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM); typedef NPairSkipTemp<1> NPairSkipTrimSize; NPairStyle(skip/trim/half/size, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); diff --git a/src/npair_skip_respa.h b/src/npair_skip_respa.h index 00d5b7f70b..af25e84faf 100644 --- a/src/npair_skip_respa.h +++ b/src/npair_skip_respa.h @@ -16,14 +16,14 @@ typedef NPairSkipRespaTemp<0> NPairSkipRespa; NPairStyle(skip/half/respa, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI); typedef NPairSkipRespaTemp<1> NPairSkipTrimRespa; NPairStyle(skip/trim/half/respa, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_INTRA | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM); From 5f85112102487b2c62cd56d8173858f90f8cc548 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 07:16:02 -0400 Subject: [PATCH 178/258] fix hybrid sub-style detection for OPENMP package --- src/OPENMP/fix_omp.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/OPENMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp index f7828f43ee..58051d5fa0 100644 --- a/src/OPENMP/fix_omp.cpp +++ b/src/OPENMP/fix_omp.cpp @@ -229,7 +229,9 @@ void FixOMP::init() check_hybrid = 0; \ if (force->name) { \ if ( (strcmp(force->name ## _style,"hybrid") == 0) || \ - (strcmp(force->name ## _style,"hybrid/overlay") == 0) ) \ + (strcmp(force->name ## _style,"hybrid/overlay") == 0) || \ + (strcmp(force->name ## _style,"hybrid/scaled") == 0) || \ + (strcmp(force->name ## _style,"hybrid/molecular") == 0) ) \ check_hybrid=1; \ if (force->name->suffix_flag & Suffix::OMP) { \ last_force_name = (const char *) #name; \ From 2a7f0fb863786223341f4a3bc9375a6126d8d0f3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 07:16:24 -0400 Subject: [PATCH 179/258] update intel pair list support for molskip flag --- src/INTEL/npair_skip_intel.cpp | 22 ++++++++++++++++++---- 1 file changed, 18 insertions(+), 4 deletions(-) diff --git a/src/INTEL/npair_skip_intel.cpp b/src/INTEL/npair_skip_intel.cpp index 3596237746..9353a6f520 100644 --- a/src/INTEL/npair_skip_intel.cpp +++ b/src/INTEL/npair_skip_intel.cpp @@ -74,9 +74,13 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int nlocal = atom->nlocal; const int e_nall = nlocal + atom->nghost; const int * _noalias const type = atom->type; + const tagint * _noalias const molecule = atom->molecule; + int * _noalias const ilist = list->ilist; int * _noalias const numneigh = list->numneigh; int ** _noalias const firstneigh = (int ** const)list->firstneigh; // NOLINT + const int molskip = list->molskip; + const int * _noalias const ilist_skip = list->listskip->ilist; const int * _noalias const numneigh_skip = list->listskip->numneigh; const int ** _noalias const firstneigh_skip = (const int ** const)list->listskip->firstneigh; // NOLINT @@ -110,7 +114,7 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, for (int ii = ifrom; ii < ito; ii++) { const int i = ilist_skip[ii]; const int itype = type[i]; - if (iskip[itype]) continue; + if (!molskip && iskip[itype]) continue; int n = 0; int *neighptr = ipage.vget(); @@ -142,7 +146,11 @@ void NPairSkipIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, for (int jj = 0; jj < jnum; jj++) { const int joriginal = jlist[jj]; const int j = joriginal & NEIGHMASK; - if (!ijskip[itype][type[j]]) neighptr[n++] = joriginal; + if (!molskip && ijskip[itype][type[j]]) continue; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) continue; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) continue; + + neighptr[n++] = joriginal; } } @@ -269,9 +277,13 @@ void NPairSkipTrimIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int e_nall = nlocal + atom->nghost; const ATOM_T * _noalias const x = buffers->get_x(); const int * _noalias const type = atom->type; + const tagint * _noalias const molecule = atom->molecule; + int * _noalias const ilist = list->ilist; int * _noalias const numneigh = list->numneigh; int ** _noalias const firstneigh = (int ** const)list->firstneigh; // NOLINT + const int molskip = list->molskip; + const int * _noalias const ilist_skip = list->listskip->ilist; const int * _noalias const numneigh_skip = list->listskip->numneigh; const int ** _noalias const firstneigh_skip = (const int ** const)list->listskip->firstneigh; // NOLINT @@ -306,7 +318,7 @@ void NPairSkipTrimIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, for (int ii = ifrom; ii < ito; ii++) { const int i = ilist_skip[ii]; const int itype = type[i]; - if (iskip[itype]) continue; + if (!molskip && iskip[itype]) continue; const flt_t xtmp = x[i].x; const flt_t ytmp = x[i].y; @@ -370,7 +382,9 @@ void NPairSkipTrimIntel::build_t(NeighList *list, int *numhalf, int *cnumneigh, const int j = joriginal & NEIGHMASK; int addme = 1; - if (ijskip[itype][type[j]]) addme = 0; + if (!molskip && ijskip[itype][type[j]]) addme = 0; + if ((molskip == NeighRequest::INTRA) && (molecule[i] != molecule[j])) addme = 0; + if ((molskip == NeighRequest::INTER) && (molecule[i] == molecule[j])) addme = 0; // trim to shorter cutoff From fa8f73689e3fc4c4d857e3bd3c72b8f02f2af40d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 07:33:17 -0400 Subject: [PATCH 180/258] add /omp aliases to hybrid pair styles for consistency and added tests without the aliases, the introspection check lead to skipping suitable tests --- doc/src/Commands_pair.rst | 8 ++++---- doc/src/pair_hybrid.rst | 12 ++++++++++-- src/OPENMP/fix_omp.cpp | 6 +++++- src/pair_hybrid.h | 1 + src/pair_hybrid_molecular.h | 1 + src/pair_hybrid_overlay.h | 1 + src/pair_hybrid_scaled.h | 1 + 7 files changed, 23 insertions(+), 7 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 0629afbf08..4ad6cc8f23 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -25,10 +25,10 @@ OPT. * :doc:`none ` * :doc:`zero ` - * :doc:`hybrid (k) ` - * :doc:`hybrid/molecular ` - * :doc:`hybrid/overlay (k) ` - * :doc:`hybrid/scaled ` + * :doc:`hybrid (ko) ` + * :doc:`hybrid/molecular (o) ` + * :doc:`hybrid/overlay (ko) ` + * :doc:`hybrid/scaled (o) ` * :doc:`kim ` * :doc:`list ` * :doc:`tracker ` diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst index 4108aa6154..634717f8a8 100644 --- a/doc/src/pair_hybrid.rst +++ b/doc/src/pair_hybrid.rst @@ -1,26 +1,34 @@ .. index:: pair_style hybrid .. index:: pair_style hybrid/kk +.. index:: pair_style hybrid/omp .. index:: pair_style hybrid/molecular +.. index:: pair_style hybrid/molecular/omp .. index:: pair_style hybrid/overlay +.. index:: pair_style hybrid/overlay/omp .. index:: pair_style hybrid/overlay/kk .. index:: pair_style hybrid/scaled +.. index:: pair_style hybrid/scaled/omp pair_style hybrid command ========================= -Accelerator Variants: *hybrid/kk* +Accelerator Variants: *hybrid/kk*, *hybrid/omp* pair_style hybrid/molecular command =================================== +Accelerator Variant: *hybrid/molecular/omp* + pair_style hybrid/overlay command ================================= -Accelerator Variants: *hybrid/overlay/kk* +Accelerator Variants: *hybrid/overlay/kk*, *hybrid/overlay/omp* pair_style hybrid/scaled command ================================== +Accelerator Variant: *hybrid/scaled/omp* + Syntax """""" diff --git a/src/OPENMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp index 58051d5fa0..59f0e9d534 100644 --- a/src/OPENMP/fix_omp.cpp +++ b/src/OPENMP/fix_omp.cpp @@ -231,7 +231,11 @@ void FixOMP::init() if ( (strcmp(force->name ## _style,"hybrid") == 0) || \ (strcmp(force->name ## _style,"hybrid/overlay") == 0) || \ (strcmp(force->name ## _style,"hybrid/scaled") == 0) || \ - (strcmp(force->name ## _style,"hybrid/molecular") == 0) ) \ + (strcmp(force->name ## _style,"hybrid/molecular") == 0) || \ + (strcmp(force->name ## _style,"hybrid/omp") == 0) || \ + (strcmp(force->name ## _style,"hybrid/overlay/omp") == 0) || \ + (strcmp(force->name ## _style,"hybrid/scaled/omp") == 0) || \ + (strcmp(force->name ## _style,"hybrid/molecular/omp") == 0) ) \ check_hybrid=1; \ if (force->name->suffix_flag & Suffix::OMP) { \ last_force_name = (const char *) #name; \ diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index d3a7693f9b..b59cc82cb4 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid,PairHybrid); +PairStyle(hybrid/omp,PairHybrid); // clang-format on #else diff --git a/src/pair_hybrid_molecular.h b/src/pair_hybrid_molecular.h index 4493de777e..92f8bdc198 100644 --- a/src/pair_hybrid_molecular.h +++ b/src/pair_hybrid_molecular.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid/molecular,PairHybridMolecular); +PairStyle(hybrid/molecular/omp,PairHybridMolecular); // clang-format on #else diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index ea0babbde5..f0e85b859f 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid/overlay,PairHybridOverlay); +PairStyle(hybrid/overlay/omp,PairHybridOverlay); // clang-format on #else diff --git a/src/pair_hybrid_scaled.h b/src/pair_hybrid_scaled.h index 64fd938822..2af5b61f8d 100644 --- a/src/pair_hybrid_scaled.h +++ b/src/pair_hybrid_scaled.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS // clang-format off PairStyle(hybrid/scaled,PairHybridScaled); +PairStyle(hybrid/scaled/omp,PairHybridScaled); // clang-format on #else From 77c04d382779281373858f4b805a60349022d6ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 09:15:14 -0400 Subject: [PATCH 181/258] cosmetic changes --- cmake/Modules/Packages/PLUMED.cmake | 2 ++ src/PLUMED/fix_plumed.cpp | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 9a2d0413cb..294c5590ad 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -1,6 +1,8 @@ # Plumed2 support for PLUMED package +# for supporting multiple concurrent plumed2 installations for debugging and testing set(PLUMED_SUFFIX "" CACHE STRING "Suffix for Plumed2 library") +mark_as_advanced(PLUMED_SUFFIX) if(BUILD_MPI) set(PLUMED_CONFIG_MPI "--enable-mpi") diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index 4541fe3db6..2bf56acbbf 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -79,7 +79,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : p->cmd("getApiVersion",&api_version); if ((api_version < 5) || (api_version > 10)) error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " - "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x 2.9.x are tested and supported."); + "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x, 2.9.x are tested and supported."); #if !defined(MPI_STUBS) // If the -partition option is activated then enable From 567ba1f43752006c35e1f05828a3eacfc2ba1881 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Mon, 10 Jun 2024 19:37:35 +0200 Subject: [PATCH 182/258] improve R value for SI units --- tools/fep/fep.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/fep/fep.py b/tools/fep/fep.py index 0ce1927d73..cdcf3f10c6 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -15,7 +15,7 @@ def compute_fep(): args = parser.parse_args() - r_value = {'lj': 1.0, 'real': 0.0019872036, 'si': 8.314} + r_value = {'lj': 1.0, 'real': 0.0019872036, 'si': 8.31446} if args.units in r_value: rt = r_value[args.units] * args.Temperature From d61c94c0f3634fd6cc68fb1fdcd41f45fa25bf61 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 14:14:36 -0400 Subject: [PATCH 183/258] move group2ndx and ndx2group to new EXTRA-COMMAND package. update docs. --- cmake/CMakeLists.txt | 1 + cmake/presets/all_off.cmake | 1 + cmake/presets/all_on.cmake | 1 + cmake/presets/mingw-cross.cmake | 1 + cmake/presets/most.cmake | 1 + cmake/presets/windows.cmake | 1 + doc/src/Packages_details.rst | 17 +++++++++++++++++ doc/src/Packages_list.rst | 5 +++++ doc/src/group2ndx.rst | 7 ++++--- src/{COLVARS => EXTRA-COMMAND}/group_ndx.cpp | 0 src/{COLVARS => EXTRA-COMMAND}/group_ndx.h | 0 src/{COLVARS => EXTRA-COMMAND}/ndx_group.cpp | 0 src/{COLVARS => EXTRA-COMMAND}/ndx_group.h | 0 src/Makefile | 2 ++ 14 files changed, 34 insertions(+), 3 deletions(-) rename src/{COLVARS => EXTRA-COMMAND}/group_ndx.cpp (100%) rename src/{COLVARS => EXTRA-COMMAND}/group_ndx.h (100%) rename src/{COLVARS => EXTRA-COMMAND}/ndx_group.cpp (100%) rename src/{COLVARS => EXTRA-COMMAND}/ndx_group.h (100%) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f87c92396f..6421f5356f 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -256,6 +256,7 @@ set(STANDARD_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index e078879f70..50a0bf846c 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -28,6 +28,7 @@ set(ALL_PACKAGES DRUDE ELECTRODE EFF + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 3f44a863f7..52a2a3a753 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -30,6 +30,7 @@ set(ALL_PACKAGES DRUDE ELECTRODE EFF + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index f3565668b2..49e81868ae 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -24,6 +24,7 @@ set(WIN_PACKAGES DRUDE ELECTRODE EFF + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 2356e24764..c539ea1d3d 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -26,6 +26,7 @@ set(ALL_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 9655134e7f..360f26cb90 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -22,6 +22,7 @@ set(WIN_PACKAGES DRUDE EFF ELECTRODE + EXTRA-COMMAND EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..d96d73bcce 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -52,6 +52,7 @@ page gives those details. * :ref:`DRUDE ` * :ref:`EFF ` * :ref:`ELECTRODE ` + * :ref:`EXTRA-COMMAND ` * :ref:`EXTRA-COMPUTE ` * :ref:`EXTRA-DUMP ` * :ref:`EXTRA-FIX ` @@ -886,6 +887,22 @@ This package has :ref:`specific installation instructions ` on the ---------- +.. _PKG-EXTRA-COMMAND: + +EXTRA-COMMAND package +--------------------- + +**Contents:** + +Additional compute styles that are less commonly used. + +**Supporting info:** + +* src/EXTRA-COMMAND: filenames -> commands +* :doc:`general commands ` + +---------- + .. _PKG-EXTRA-COMPUTE: EXTRA-COMPUTE package diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index c0a1164513..34d6aff393 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -158,6 +158,11 @@ whether an extra library is needed to build and use the package: - :doc:`fix electrode/conp ` - PACKAGES/electrode - no + * - :ref:`EXTRA-COMMAND ` + - additional command styles + - :doc:`general commands ` + - n/a + - no * - :ref:`EXTRA-COMPUTE ` - additional compute styles - :doc:`compute ` diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst index 077f88e3e8..8c28d43aa0 100644 --- a/doc/src/group2ndx.rst +++ b/doc/src/group2ndx.rst @@ -55,11 +55,12 @@ from the index file and restored. Restrictions """""""""""" -This command requires that atoms have atom IDs, since this is the +These commands require that atoms have atom IDs, since this is the information that is written to the index file. -These commands are part of the COLVARS package. They are only -enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +These commands are part of the EXTRA-COMMAND package. They are only +enabled if LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/src/COLVARS/group_ndx.cpp b/src/EXTRA-COMMAND/group_ndx.cpp similarity index 100% rename from src/COLVARS/group_ndx.cpp rename to src/EXTRA-COMMAND/group_ndx.cpp diff --git a/src/COLVARS/group_ndx.h b/src/EXTRA-COMMAND/group_ndx.h similarity index 100% rename from src/COLVARS/group_ndx.h rename to src/EXTRA-COMMAND/group_ndx.h diff --git a/src/COLVARS/ndx_group.cpp b/src/EXTRA-COMMAND/ndx_group.cpp similarity index 100% rename from src/COLVARS/ndx_group.cpp rename to src/EXTRA-COMMAND/ndx_group.cpp diff --git a/src/COLVARS/ndx_group.h b/src/EXTRA-COMMAND/ndx_group.h similarity index 100% rename from src/COLVARS/ndx_group.h rename to src/EXTRA-COMMAND/ndx_group.h diff --git a/src/Makefile b/src/Makefile index b9f1bcbdef..b56631a46a 100644 --- a/src/Makefile +++ b/src/Makefile @@ -74,6 +74,7 @@ PACKAGE = \ dpd-smooth \ drude \ eff \ + extra-command \ extra-compute \ extra-dump \ extra-fix \ @@ -167,6 +168,7 @@ PACKMOST = \ dpd-smooth \ drude \ eff \ + extra-command \ extra-compute \ extra-dump \ extra-fix \ From 09bea938c5ef4361c63ce3a5604979674f0ebd57 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2024 14:26:32 -0400 Subject: [PATCH 184/258] fix copy-n-paste error --- doc/src/Packages_details.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index d96d73bcce..d13925f5d0 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -894,7 +894,7 @@ EXTRA-COMMAND package **Contents:** -Additional compute styles that are less commonly used. +Additional command styles that are less commonly used. **Supporting info:** From e0228d1f15bb9c7123ac6b0cdf81d2a3569c3d08 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 13:16:34 -0600 Subject: [PATCH 185/258] Bond history compatability delete atoms --- src/delete_atoms.cpp | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 6e14964a35..6f887a33e6 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -22,6 +22,7 @@ #include "comm.h" #include "domain.h" #include "error.h" +#include "fix_bond_history.h" #include "force.h" #include "group.h" #include "input.h" @@ -754,6 +755,10 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) int nlocal = daptr->atom->nlocal; + // find instances of bond history to delete data + auto histories = daptr->modify->get_fix_by_style("BOND_HISTORY"); + int n_histories = histories.size(); + // cbuf = list of N deleted atom IDs from other proc, put them in hash hash->clear(); @@ -771,6 +776,11 @@ void DeleteAtoms::bondring(int nbuf, char *cbuf, void *ptr) if (hash->find(bond_atom[i][m]) != hash->end()) { bond_type[i][m] = bond_type[i][n - 1]; bond_atom[i][m] = bond_atom[i][n - 1]; + if (n_histories > 0) + for (auto &ihistory: histories) { + dynamic_cast(ihistory)->shift_history(i,m,n-1); + dynamic_cast(ihistory)->delete_history(i,n-1); + } n--; } else m++; From 2d9aad67d0d44ea98bf8b1cef3c6462c9f3a5851 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 15:24:34 -0600 Subject: [PATCH 186/258] Consistent newton checks compute nbond/atom --- src/BPM/compute_nbond_atom.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/BPM/compute_nbond_atom.cpp b/src/BPM/compute_nbond_atom.cpp index 4f0fc4c3f0..85ef6f3fce 100644 --- a/src/BPM/compute_nbond_atom.cpp +++ b/src/BPM/compute_nbond_atom.cpp @@ -65,14 +65,13 @@ void ComputeNBondAtom::compute_peratom() tagint **bond_atom = atom->bond_atom; int **bond_type = atom->bond_type; - int ntotal = nlocal; - if (force->newton) ntotal += atom->nghost; - // set local nbond array int i, j, k; int *num_bond = atom->num_bond; int newton_bond = force->newton_bond; + int ntotal = nlocal; + if (newton_bond) ntotal += atom->nghost; for (i = 0; i < ntotal; i++) nbond[i] = 0; for (i = 0; i < nlocal; i++) { @@ -88,7 +87,7 @@ void ComputeNBondAtom::compute_peratom() } // communicate ghost nbond between neighbor procs - if (force->newton) comm->reverse_comm(this); + if (newton_bond) comm->reverse_comm(this); // zero nbond of atoms not in group // only do this after comm since ghost contributions must be included From 7bb0da525544be4ebf67b0c9a4493e9adb5eac61 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 16:11:24 -0600 Subject: [PATCH 187/258] Increased checks for broken bonds in bond BPM --- src/BPM/bond_bpm.cpp | 30 ++++++++++++++++++++++------ src/BPM/fix_update_special_bonds.cpp | 2 ++ 2 files changed, 26 insertions(+), 6 deletions(-) diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp index 9c2c680cc5..f5ff8ab972 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -352,19 +352,37 @@ void BondBPM::process_broken(int i, int j) { if (!break_flag) error->one(FLERR, "BPM bond broke with break no option"); - if (fix_store_local) { - for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n, i, j); - fix_store_local->add_data(output_data, i, j); + int nlocal = atom->nlocal; + if (fix_store_local) { + // If newton off, bond can break on two procs so only record if proc owns lower tag + // (BPM bond styles should sort so i -> atom with lower tag) + if (force->newton_bond || (i < nlocal)) { + for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n, i, j); + fix_store_local->add_data(output_data, i, j); + } } - if (fix_update_special_bonds) fix_update_special_bonds->add_broken_bond(i, j); + if (fix_update_special_bonds) { + // If one atom is a ghost, ensure that this processor does not own two copies of the bond + // i.e. if the domain is periodic and 1 processor thick + // If the processor owns both, only break if atom with lower tag is local + // (BPM bond styles should sort so i -> atom with lower tag) + int check = 1; + tagint *tag = atom->tag; + if ((i >= nlocal) || (j >= nlocal)) { + int imap = atom->map(tag[i]); + int jmap = atom->map(tag[j]); + if (imap < nlocal && jmap < nlocal) + if (i >= nlocal) check = 0; + } + if (check) fix_update_special_bonds->add_broken_bond(i, j); + } // Manually search and remove from atom arrays // need to remove in case special bonds arrays rebuilt - int m, n; - int nlocal = atom->nlocal; + int m, n; tagint *tag = atom->tag; tagint **bond_atom = atom->bond_atom; int **bond_type = atom->bond_type; diff --git a/src/BPM/fix_update_special_bonds.cpp b/src/BPM/fix_update_special_bonds.cpp index cdc72ee987..1b408d6d4b 100644 --- a/src/BPM/fix_update_special_bonds.cpp +++ b/src/BPM/fix_update_special_bonds.cpp @@ -100,6 +100,7 @@ void FixUpdateSpecialBonds::pre_exchange() n1 = nspecial[i][0]; for (m = 0; m < n1; m++) if (slist[m] == tagj) break; + if (m == n1) error->one(FLERR, "Special bond {} {} not found", tagi, tagj); for (; m < n1 - 1; m++) slist[m] = slist[m + 1]; nspecial[i][0]--; nspecial[i][1] = nspecial[i][2] = nspecial[i][0]; @@ -110,6 +111,7 @@ void FixUpdateSpecialBonds::pre_exchange() n1 = nspecial[j][0]; for (m = 0; m < n1; m++) if (slist[m] == tagi) break; + if (m == n1) error->one(FLERR, "Special bond {} {} not found", tagi, tagj); for (; m < n1 - 1; m++) slist[m] = slist[m + 1]; nspecial[j][0]--; nspecial[j][1] = nspecial[j][2] = nspecial[j][0]; From c1903186496fa66007f9e460891bece4ca88943b Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 16:53:10 -0600 Subject: [PATCH 188/258] Small doc page clarifications --- doc/src/fix_deform.rst | 2 ++ doc/src/fix_wall_gran.rst | 11 +++++++++++ doc/src/pair_granular.rst | 27 ++++++++++++++------------- 3 files changed, 27 insertions(+), 13 deletions(-) diff --git a/doc/src/fix_deform.rst b/doc/src/fix_deform.rst index 9146b987c8..2c76463369 100644 --- a/doc/src/fix_deform.rst +++ b/doc/src/fix_deform.rst @@ -64,6 +64,8 @@ Syntax effectively an engineering shear strain rate *erate* value = R R = engineering shear strain rate (1/time units) + *erate/rescale* value = R (ONLY available in :doc:`fix deform/pressure ` command) + R = engineering shear strain rate (1/time units) *trate* value = R R = true shear strain rate (1/time units) *wiggle* values = A Tp diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index f6465d1159..0020de2b02 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -115,6 +115,17 @@ friction and twisting friction supported by the :doc:`pair_style granular `. +.. note:: + When *fstyle* *granular* is specified, the associated *fstyle_params* are taken as + those for a wall–particle interaction. For example, for the hertz/material normal + contact model with :math:`E = 960` and :math:`\nu= 0.2`, the effective Young’s + modulus for a wall–particle interaction is computed as :math:`E_{eff} = \frac{960} + {2(1-0.2^2)} = 500`. Any pair coefficients defined by :doc:`pair_style granular + ` are not taken into consideration. To model different + wall–particle interactions for particles of different material types, the user may + define multiple fix wall/gran commands operating on separate groups (e.g. based + on particle type) each with a different wall–particle effective Young's modulus. + Note that you can choose a different force styles and/or different values for the wall/particle coefficients than for particle/particle interactions. E.g. if you wish to model the wall as a different diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index bc469412d9..72f85bb599 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -111,7 +111,7 @@ For the *hertz* model, the normal component of force is given by: \mathbf{F}_{ne, Hertz} = k_n R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n} -Here, :math:`R_{eff} = \frac{R_i R_j}{R_i + R_j}` is the effective +Here, :math:`R_{eff} = R = \frac{R_i R_j}{R_i + R_j}` is the effective radius, denoted for simplicity as *R* from here on. For *hertz*, the units of the spring constant :math:`k_n` are *force*\ /\ *length*\ \^2, or equivalently *pressure*\ . @@ -120,13 +120,14 @@ For the *hertz/material* model, the force is given by: .. math:: - \mathbf{F}_{ne, Hertz/material} = \frac{4}{3} E_{eff} R_{eff}^{1/2}\delta_{ij}^{3/2} \mathbf{n} + \mathbf{F}_{ne, Hertz/material} = \frac{4}{3} E_{eff} R^{1/2}\delta_{ij}^{3/2} \mathbf{n} -Here, :math:`E_{eff} = E = \left(\frac{1-\nu_i^2}{E_i} + \frac{1-\nu_j^2}{E_j}\right)^{-1}` is the effective Young's -modulus, with :math:`\nu_i, \nu_j` the Poisson ratios of the particles of -types *i* and *j*\ . Note that if the elastic modulus and the shear -modulus of the two particles are the same, the *hertz/material* model -is equivalent to the *hertz* model with :math:`k_n = 4/3 E_{eff}` +Here, :math:`E_{eff} = E = \left(\frac{1-\nu_i^2}{E_i} + \frac{1-\nu_j^2}{E_j}\right)^{-1}` +is the effective Young's modulus, with :math:`\nu_i, \nu_j` the Poisson ratios +of the particles of types *i* and *j*. :math:`E_{eff}` is denoted as *E* from here on. +Note that if the elastic modulus and the shear modulus of the two particles are the +same, the *hertz/material* model is equivalent to the *hertz* model with +:math:`k_n = 4/3 E` The *dmt* model corresponds to the :ref:`(Derjaguin-Muller-Toporov) ` cohesive model, where the force @@ -417,11 +418,11 @@ discussion above. To match the Mindlin solution, one should set G_{eff} = \left(\frac{2-\nu_i}{G_i} + \frac{2-\nu_j}{G_j}\right)^{-1} -where :math:`G` is the shear modulus, related to Young's modulus :math:`E` -and Poisson's ratio :math:`\nu` by :math:`G = E/(2(1+\nu))`. This can also be -achieved by specifying *NULL* for :math:`k_t`, in which case a -normal contact model that specifies material parameters :math:`E` and -:math:`\nu` is required (e.g. *hertz/material*, *dmt* or *jkr*\ ). In this +where :math:`G_i` is the shear modulus of a particle of type :math:`i`, related to Young's +modulus :math:`E_i` and Poisson's ratio :math:`\nu_i` by :math:`G_i = E_i/(2(1+\nu_i))`. +This can also be achieved by specifying *NULL* for :math:`k_t`, in which case a +normal contact model that specifies material parameters :math:`E_i` and +:math:`\nu_i` is required (e.g. *hertz/material*, *dmt* or *jkr*\ ). In this case, mixing of the shear modulus for different particle types *i* and *j* is done according to the formula above. @@ -551,7 +552,7 @@ opposite torque on each particle, according to: .. math:: - \tau_{roll,i} = R_{eff} \mathbf{n} \times \mathbf{F}_{roll} + \tau_{roll,i} = R \mathbf{n} \times \mathbf{F}_{roll} .. math:: From 1a310f57298e3343d9b5844e83596c210ea521bd Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 11 Jun 2024 17:03:15 -0600 Subject: [PATCH 189/258] Limit CoeffRest gran damping to non-cohesive, prevent potential nans --- doc/src/pair_granular.rst | 3 ++- src/GRANULAR/gran_sub_mod_damping.cpp | 9 ++++++++- 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index ca2f938e0e..dca85d8be1 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -271,7 +271,8 @@ where :math:`k_n = \frac{4}{3} E_{eff}` for the *hertz/material* model. Since *coeff_restitution* accounts for the effective mass, effective radius, and pairwise overlaps (except when used with the *hooke* normal model) when calculating the damping coefficient, it accurately reproduces the specified coefficient of -restitution for both monodisperse and polydisperse particle pairs. +restitution for both monodisperse and polydisperse particle pairs. This damping +model is not compatible with cohesive normal models such as *JKR* or *DMT*. The total normal force is computed as the sum of the elastic and damping components: diff --git a/src/GRANULAR/gran_sub_mod_damping.cpp b/src/GRANULAR/gran_sub_mod_damping.cpp index df7146a619..1745f6addf 100644 --- a/src/GRANULAR/gran_sub_mod_damping.cpp +++ b/src/GRANULAR/gran_sub_mod_damping.cpp @@ -156,6 +156,7 @@ double GranSubModDampingTsuji::calculate_forces() GranSubModDampingCoeffRestitution::GranSubModDampingCoeffRestitution(GranularModel *gm, LAMMPS *lmp) : GranSubModDamping(gm, lmp) { + allow_cohesion = 0; } void GranSubModDampingCoeffRestitution::init() @@ -173,6 +174,12 @@ void GranSubModDampingCoeffRestitution::init() double GranSubModDampingCoeffRestitution::calculate_forces() { - damp_prefactor = damp * sqrt(gm->meff * gm->Fnormal / gm->delta); + // in case argument <= 0 due to precision issues + double sqrt1; + if (gm->delta > 0.0) + sqrt1 = MAX(0.0, gm->meff * gm->Fnormal / gm->delta); + else + sqrt1 = 0.0; + damp_prefactor = damp * sqrt(sqrt1); return -damp_prefactor * gm->vnnr; } From 7f1fbca66f3b998aeea6675d64b31f41c6820270 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 14:30:54 +0200 Subject: [PATCH 190/258] update lal_base_dpd for optional charged --- lib/gpu/lal_base_dpd.cpp | 4 ++-- lib/gpu/lal_base_dpd.h | 3 ++- lib/gpu/lal_dpd_charged.cpp | 3 ++- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index 0ddd24d21e..dfeaf24ce9 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -57,7 +57,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall, const double cell_size, const double gpu_split, FILE *_screen, const void *pair_program, const char *k_name, const int onetype, - const int extra_fields) { + const int extra_fields, bool need_charges) { screen=_screen; int gpu_nbor=0; @@ -73,7 +73,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall, _threads_per_atom=device->threads_per_atom(); - bool charge = false; + bool charge = need_charges; bool rot = false; bool vel = true; _extra_fields = extra_fields; diff --git a/lib/gpu/lal_base_dpd.h b/lib/gpu/lal_base_dpd.h index 64ec725d95..658147419d 100644 --- a/lib/gpu/lal_base_dpd.h +++ b/lib/gpu/lal_base_dpd.h @@ -53,7 +53,8 @@ class BaseDPD { const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, const void *pair_program, const char *k_name, - const int onetype=0, const int extra_fields=0); + const int onetype=0, const int extra_fields=0, + bool need_charges=false); /// Estimate the overhead for GPU context changes and CPU driver void estimate_gpu_overhead(); diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp index 8a86ea9cd1..f9c52cba0d 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_charged.cpp @@ -73,8 +73,9 @@ int DPDChargedT::init(const int ntypes, int extra_fields = 4; // round up to accomodate quadruples of numtyp values // q int success; + bool need_charges = true; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields); + gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields, need_charges); if (success!=0) return success; From 84ed769ca39d58d1c342757220f189417af6a339 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 15:12:55 +0200 Subject: [PATCH 191/258] changing the fix name and file names for coherence --- .../{lal_dpd_charged.cpp => lal_dpd_coul_slater_long.cpp} | 6 +++--- lib/gpu/{lal_dpd_charged.cu => lal_dpd_coul_slater_long.cu} | 0 lib/gpu/{lal_dpd_charged.h => lal_dpd_coul_slater_long.h} | 0 ...dpd_charged_ext.cpp => lal_dpd_coul_slater_long_ext.cpp} | 2 +- .../{pair_dpd_charged.cpp => pair_dpd_coul_slater_long.cpp} | 2 +- .../{pair_dpd_charged.h => pair_dpd_coul_slater_long.h} | 2 +- ...pd_charged_gpu.cpp => pair_dpd_coul_slater_long_gpu.cpp} | 2 +- ...ir_dpd_charged_gpu.h => pair_dpd_coul_slater_long_gpu.h} | 4 ++-- 8 files changed, 9 insertions(+), 9 deletions(-) rename lib/gpu/{lal_dpd_charged.cpp => lal_dpd_coul_slater_long.cpp} (98%) rename lib/gpu/{lal_dpd_charged.cu => lal_dpd_coul_slater_long.cu} (100%) rename lib/gpu/{lal_dpd_charged.h => lal_dpd_coul_slater_long.h} (100%) rename lib/gpu/{lal_dpd_charged_ext.cpp => lal_dpd_coul_slater_long_ext.cpp} (99%) rename src/DPD-BASIC/{pair_dpd_charged.cpp => pair_dpd_coul_slater_long.cpp} (99%) rename src/DPD-BASIC/{pair_dpd_charged.h => pair_dpd_coul_slater_long.h} (97%) rename src/GPU/{pair_dpd_charged_gpu.cpp => pair_dpd_coul_slater_long_gpu.cpp} (99%) rename src/GPU/{pair_dpd_charged_gpu.h => pair_dpd_coul_slater_long_gpu.h} (93%) diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp similarity index 98% rename from lib/gpu/lal_dpd_charged.cpp rename to lib/gpu/lal_dpd_coul_slater_long.cpp index f9c52cba0d..bf23674999 100644 --- a/lib/gpu/lal_dpd_charged.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -14,14 +14,14 @@ ***************************************************************************/ #if defined(USE_OPENCL) -#include "dpd_charged_cl.h" +#include "lal_dpd_coul_slater_long_cl.h" #elif defined(USE_CUDART) const char *dpd_charged=0; #else -#include "dpd_charged_cubin.h" +#include "lal_dpd_coul_slater_long_cubin.h" #endif -#include "lal_dpd_charged.h" +#include "lal_dpd_coul_slater_long.h" #include namespace LAMMPS_AL { #define DPDChargedT DPDCharged diff --git a/lib/gpu/lal_dpd_charged.cu b/lib/gpu/lal_dpd_coul_slater_long.cu similarity index 100% rename from lib/gpu/lal_dpd_charged.cu rename to lib/gpu/lal_dpd_coul_slater_long.cu diff --git a/lib/gpu/lal_dpd_charged.h b/lib/gpu/lal_dpd_coul_slater_long.h similarity index 100% rename from lib/gpu/lal_dpd_charged.h rename to lib/gpu/lal_dpd_coul_slater_long.h diff --git a/lib/gpu/lal_dpd_charged_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp similarity index 99% rename from lib/gpu/lal_dpd_charged_ext.cpp rename to lib/gpu/lal_dpd_coul_slater_long_ext.cpp index a8e153300a..c39bbcdf88 100644 --- a/lib/gpu/lal_dpd_charged_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -17,7 +17,7 @@ #include #include -#include "lal_dpd_charged.h" +#include "lal_dpd_coul_slater_long.h" using namespace std; using namespace LAMMPS_AL; diff --git a/src/DPD-BASIC/pair_dpd_charged.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp similarity index 99% rename from src/DPD-BASIC/pair_dpd_charged.cpp rename to src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index 0c73b71c1a..e34931fbb6 100644 --- a/src/DPD-BASIC/pair_dpd_charged.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -16,7 +16,7 @@ Contributing author: Kurt Smith (U Pittsburgh) ------------------------------------------------------------------------- */ -#include "pair_dpd_charged.h" +#include "pair_dpd_coul_slater_long.h" #include "atom.h" #include "comm.h" diff --git a/src/DPD-BASIC/pair_dpd_charged.h b/src/DPD-BASIC/pair_dpd_coul_slater_long.h similarity index 97% rename from src/DPD-BASIC/pair_dpd_charged.h rename to src/DPD-BASIC/pair_dpd_coul_slater_long.h index eebe421ed6..c0a1a192d3 100644 --- a/src/DPD-BASIC/pair_dpd_charged.h +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/charged,PairDPDCharged); +PairStyle(dpd/coul/slater/long,PairDPDCharged); // clang-format on #else diff --git a/src/GPU/pair_dpd_charged_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp similarity index 99% rename from src/GPU/pair_dpd_charged_gpu.cpp rename to src/GPU/pair_dpd_coul_slater_long_gpu.cpp index c3a48d6657..0a104c6107 100644 --- a/src/GPU/pair_dpd_charged_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -15,7 +15,7 @@ Contributing author: Trung Dac Nguyen (ORNL) ------------------------------------------------------------------------- */ -#include "pair_dpd_charged_gpu.h" +#include "pair_dpd_coul_slater_long_gpu.h" #include "atom.h" #include "comm.h" diff --git a/src/GPU/pair_dpd_charged_gpu.h b/src/GPU/pair_dpd_coul_slater_long_gpu.h similarity index 93% rename from src/GPU/pair_dpd_charged_gpu.h rename to src/GPU/pair_dpd_coul_slater_long_gpu.h index 6c755660a1..aed5243fe6 100644 --- a/src/GPU/pair_dpd_charged_gpu.h +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.h @@ -13,14 +13,14 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/charged/gpu,PairDPDChargedGPU); +PairStyle(dpd/coul/slater/long,PairDPDChargedGPU); // clang-format on #else #ifndef LMP_PAIR_DPD_CHARGED_GPU_H #define LMP_PAIR_DPD_CHARGED_GPU_H -#include "pair_dpd_charged.h" +#include "pair_coul_slater_long.h" namespace LAMMPS_NS { From 3686a7fcf3b23f4a41440294f907951bc940fea8 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 15:25:28 +0200 Subject: [PATCH 192/258] wrong cl / cubin header file names --- lib/gpu/lal_dpd_coul_slater_long.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index bf23674999..5e4f27e9be 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -14,11 +14,11 @@ ***************************************************************************/ #if defined(USE_OPENCL) -#include "lal_dpd_coul_slater_long_cl.h" +#include "dpd_coul_slater_long_cl.h" #elif defined(USE_CUDART) const char *dpd_charged=0; #else -#include "lal_dpd_coul_slater_long_cubin.h" +#include "dpd_coul_slater_long_cubin.h" #endif #include "lal_dpd_coul_slater_long.h" From 2470d621c82b0b291eee9fb46e52404330f36fa4 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 15:31:28 +0200 Subject: [PATCH 193/258] wrong header name... --- src/GPU/pair_dpd_coul_slater_long_gpu.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.h b/src/GPU/pair_dpd_coul_slater_long_gpu.h index aed5243fe6..22114e1c77 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.h +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.h @@ -20,7 +20,7 @@ PairStyle(dpd/coul/slater/long,PairDPDChargedGPU); #ifndef LMP_PAIR_DPD_CHARGED_GPU_H #define LMP_PAIR_DPD_CHARGED_GPU_H -#include "pair_coul_slater_long.h" +#include "pair_dpd_coul_slater_long.h" namespace LAMMPS_NS { From 99263ed7d74ba578b52f2a2bbdba8ca22ccc480f Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 15:41:38 +0200 Subject: [PATCH 194/258] init_atomic with new pair name --- lib/gpu/lal_dpd_coul_slater_long.cpp | 2 +- src/GPU/pair_dpd_coul_slater_long_gpu.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index 5e4f27e9be..4d437705a2 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -75,7 +75,7 @@ int DPDChargedT::init(const int ntypes, int success; bool need_charges = true; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields, need_charges); + gpu_split,_screen,dpd_coul_slater_long,"k_dpd_charged",onetype, extra_fields, need_charges); if (success!=0) return success; diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.h b/src/GPU/pair_dpd_coul_slater_long_gpu.h index 22114e1c77..cf3ece009a 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.h +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.h @@ -13,7 +13,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/coul/slater/long,PairDPDChargedGPU); +PairStyle(dpd/coul/slater/long/gpu,PairDPDChargedGPU); // clang-format on #else From 2434ad6574ecbfd37c1a8eb847f0b9e5e925e058 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Wed, 12 Jun 2024 17:29:16 +0200 Subject: [PATCH 195/258] doc page --- doc/src/pair_dpd_coul_slater_long.rst | 191 ++++++++++++++++++++++++++ 1 file changed, 191 insertions(+) create mode 100644 doc/src/pair_dpd_coul_slater_long.rst diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst new file mode 100644 index 0000000000..a6b7d04e2b --- /dev/null +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -0,0 +1,191 @@ +.. index:: pair_style dpd/coul/slater/long +.. index:: pair_style dpd/coul/slater/long/gpu + +pair_style dpd/coul/slater/long command +====================== + +Accelerator Variants: *dpd/coul/slater/long/gpu* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style dpd/coul/slater/long T cutoff_DPD seed lambda cutoff_coul + + pair_coeff I J a_IJ Gamma is_charged + +* T = temperature (temperature units) (dpd only) +* cutoff_DPD = global cutoff for DPD interactions (distance units) +* seed = random # seed (positive integer) +* lambda = decay length of the charge (distance units) +* cutoff_coul = real part cutoff for Coulombic interactions (distance units) +* I,J = numeric atom types (see asterisk form below), or type labels +* Gamma = DPD Gamma coefficient +* is_charged (boolean) set to yes if I and J are charged beads + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style dpd/coul/slater/long 1.0 2.5 34387 0.25 3.0 + pair_coeff 1 1 78.0 4.5 # not charged by default + pair_coeff 2 2 78.0 4.5 yes + + +Description +""""""""""" + +Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics +(DPD) following the exposition in :ref:`(Groot) ` with the addition of +electrostatic interactions. The coulombic forces in mesoscopic models +employ potentials without explicit excluded-volume interactions. +The goal is to prevent artificial ionic pair formation by including a charge +distribution in the Coulomb potential, following the formulation of +:ref:`(Melchor) `: + +The force on bead I due to bead J is given as a sum +of 4 terms + +.. math:: + + \vec{f} = & (F^C + F^D + F^R + F^E) \hat{r_{ij}} \\ + F^C = & A w(r) \qquad \qquad r < r_c \\ + F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \qquad \qquad r < r_c \\ + F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \qquad \qquad r < r_c \\ + w(r) = & 1 - \frac{r}{r_c} \\ + F^E = & \frac{Cq_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right) + +where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative +force, :math:`F^R` is a random force, and :math:`F^E` is an electrostatic force. +:math:`\hat{r_{ij}}` is a unit vector in the direction +:math:`r_i - r_j`, :math:`\vec{v}_{ij}` is +the vector difference in velocities of the two atoms :math:`\vec{v}_i - +\vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean +and unit variance, *dt* is the timestep size, and :math:`w(r)` is a +weighting factor that varies between 0 and 1. :math:`r_c` is the +pairwise cutoff. :math:`\sigma` is set equal to :math:`\sqrt{2 k_B T +\gamma}`, where :math:`k_B` is the Boltzmann constant and *T* is the +temperature parameter in the pair_style command. +C is the same Coulomb conversion factor as in the pair_styles +coul/cut and coul/long. In this way the Coulomb +interaction between ions is corrected at small distances r, and +the long-range interactions are computed either by the Ewald or the PPPM technique. + + +The following parameters must be defined for each +pair of atoms types via the :doc:`pair_coeff ` command as in +the examples above, or in the data file or restart files read by the +:doc:`read_data ` or :doc:`read_restart ` +commands: + +* A (force units) +* :math:`\gamma` (force/velocity units) +* is_charged (boolean) + +Note that sigma is set equal to sqrt(2 T gamma), +where T is the temperature set by the :doc:`pair_style ` +command so it does not need to be specified. + +.. note:: + + This style is the combination of :doc:`pair_style dpd ` and :doc:`pair_style coul/slater/long `. + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This pair style does not support mixing. Thus, coefficients for all +I,J pairs must be specified explicitly. + +This pair style does not support the :doc:`pair_modify ` +shift option for the energy of the pair interaction. + +The :doc:`pair_modify ` table option is not relevant +for this pair style. + +This pair style does not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure. + +This pair style writes its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. Note that the +user-specified random number seed is stored in the restart file, so when +a simulation is restarted, each processor will re-initialize its random +number generator the same way it did initially. This means the random +forces will be random, but will not be the same as they would have been +if the original simulation had continued past the restart time. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They do not support the +*inner*, *middle*, *outer* keywords. + + +---------- + +Restrictions +"""""""""""" + +This style is part of the DPD-BASIC package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +The default frequency for rebuilding neighbor lists is every 10 steps +(see the :doc:`neigh_modify ` command). This may be too +infrequent since particles move rapidly and +can overlap by large amounts. If this setting yields a non-zero number +of "dangerous" reneighborings (printed at the end of a simulation), you +should experiment with forcing reneighboring more often and see if +system energies/trajectories change. + +This pair style requires you to use the :doc:`comm_modify vel yes +` command so that velocities are stored by ghost atoms. + +This pair style also requires the long-range solvers included in the KSPACE package. + + +This pair style will not restart exactly when using the +:doc:`read_restart ` command, though they should provide +statistically similar results. This is because the forces they compute +depend on atom velocities. See the :doc:`read_restart ` +command for more details. + +Related commands +"""""""""""""""" + +:doc:`pair_style dpd `, :doc:`pair_style coul/slater/long `, + :doc:`pair_coeff `, +:doc:`fix nvt `, :doc:`fix langevin `, +:doc:`pair_style srp `, :doc:`fix mvv/dpd `. + +Default +""""""" + +none + +---------- + +.. _Groot1: + +**(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). + +.. _Afshar: + +**(Afshar)** Afshar, F. Schmid, A. Pishevar, S. Worley, Comput Phys +Comm, 184, 1119-1128 (2013). + +.. _Phillips: + +**(Phillips)** C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput +Phys Comm, 230, 7191-7201 (2011). + +.. _Melchor: + +**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). \ No newline at end of file From 53db2af179d177ea0e4502191173c7dc27856cd9 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 12 Jun 2024 12:27:34 -0600 Subject: [PATCH 196/258] Adding ndata accessor to bond history --- src/fix_bond_history.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h index fafcf52bd9..e19deee82f 100644 --- a/src/fix_bond_history.h +++ b/src/fix_bond_history.h @@ -44,6 +44,7 @@ class FixBondHistory : public Fix { void update_atom_value(int, int, int, double); double get_atom_value(int, int, int); + int get_ndata() const { return ndata; } // methods to reorder/delete elements of atom->bond_atom void delete_history(int, int); From 67d86b559e5d34cf695093d1fec81909653c3ee5 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 12 Jun 2024 14:44:13 -0600 Subject: [PATCH 197/258] Clarifying BPM logic and removing spelling errors in doc --- doc/src/fix_wall_gran.rst | 17 +++++++++-------- src/BPM/bond_bpm.cpp | 15 +++++---------- 2 files changed, 14 insertions(+), 18 deletions(-) diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index 0020de2b02..25d659241c 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -117,14 +117,15 @@ page for :doc:`pair_style granular `. .. note:: When *fstyle* *granular* is specified, the associated *fstyle_params* are taken as - those for a wall–particle interaction. For example, for the hertz/material normal - contact model with :math:`E = 960` and :math:`\nu= 0.2`, the effective Young’s - modulus for a wall–particle interaction is computed as :math:`E_{eff} = \frac{960} - {2(1-0.2^2)} = 500`. Any pair coefficients defined by :doc:`pair_style granular - ` are not taken into consideration. To model different - wall–particle interactions for particles of different material types, the user may - define multiple fix wall/gran commands operating on separate groups (e.g. based - on particle type) each with a different wall–particle effective Young's modulus. + those for a wall/particle interaction. For example, for the *hertz/material* normal + contact model with :math:`E = 960` and :math:`\nu = 0.2`, the effective Young's + modulus for a wall/particle interaction is computed as + :math:`E_{eff} = \frac{960}{2(1-0.2^2)} = 500`. Any pair coefficients defined by + :doc:`pair_style granular ` are not taken into consideration. To + model different wall/particle interactions for particles of different material + types, the user may define multiple fix wall/gran commands operating on separate + groups (e.g. based on particle type) each with a different wall/particle effective + Young's modulus. Note that you can choose a different force styles and/or different values for the wall/particle coefficients than for particle/particle diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp index f5ff8ab972..e8521df32a 100644 --- a/src/BPM/bond_bpm.cpp +++ b/src/BPM/bond_bpm.cpp @@ -364,17 +364,12 @@ void BondBPM::process_broken(int i, int j) } if (fix_update_special_bonds) { - // If one atom is a ghost, ensure that this processor does not own two copies of the bond - // i.e. if the domain is periodic and 1 processor thick - // If the processor owns both, only break if atom with lower tag is local - // (BPM bond styles should sort so i -> atom with lower tag) + // If this processor owns two copies of the bond (i.e. if the domain is periodic and 1 proc thick), + // skip instance where larger tag (j) owned int check = 1; - tagint *tag = atom->tag; - if ((i >= nlocal) || (j >= nlocal)) { - int imap = atom->map(tag[i]); - int jmap = atom->map(tag[j]); - if (imap < nlocal && jmap < nlocal) - if (i >= nlocal) check = 0; + if (i >= nlocal) { + int imap = atom->map(atom->tag[i]); + if (imap < nlocal) check = 0; } if (check) fix_update_special_bonds->add_broken_bond(i, j); } From ce7ba21b8bba1dbdc85fb0ea840101edff5f73d1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 12 Jun 2024 17:02:18 -0400 Subject: [PATCH 198/258] clarify potentially misleading comment --- src/MC/fix_gcmc.cpp | 3 ++- src/MC/fix_widom.cpp | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index bd7e46b3d1..acaaf8ea7e 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -2233,7 +2233,8 @@ void FixGCMC::attempt_molecule_insertion_full() } /* ---------------------------------------------------------------------- - compute particle's interaction energy with the rest of the system + compute particle's interaction energy with the rest of the system by + looping over all atoms in the sub-domain including ghosts. ------------------------------------------------------------------------- */ double FixGCMC::energy(int i, int itype, tagint imolecule, double *coord) diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 9871dc8f60..63a43ae506 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -973,7 +973,8 @@ void FixWidom::attempt_molecule_insertion_full() } /* ---------------------------------------------------------------------- - compute particle's interaction energy with the rest of the system + compute particle's interaction energy with the rest of the system by + looping over all atoms in the sub-domain including ghosts. ------------------------------------------------------------------------- */ double FixWidom::energy(int i, int itype, tagint imolecule, double *coord) From 35cbc8432919ef01df4d37ff9232085fee7bc3b2 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 13 Jun 2024 10:25:56 +0200 Subject: [PATCH 199/258] Update lal_dpd_coul_slater_long.cpp --- lib/gpu/lal_dpd_coul_slater_long.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index 4d437705a2..8872e459e6 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -16,7 +16,7 @@ #if defined(USE_OPENCL) #include "dpd_coul_slater_long_cl.h" #elif defined(USE_CUDART) -const char *dpd_charged=0; +const char *dpd_coul_slater_long=0; #else #include "dpd_coul_slater_long_cubin.h" #endif From 8bbbe2dd6b1c7a3efec606c450a9a6126b4ca0f2 Mon Sep 17 00:00:00 2001 From: Eddy Barraud Date: Thu, 13 Jun 2024 11:43:57 +0200 Subject: [PATCH 200/258] Update pair_dpd_coul_slater_long.rst --- doc/src/pair_dpd_coul_slater_long.rst | 24 +++++------------------- 1 file changed, 5 insertions(+), 19 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index a6b7d04e2b..d41ac79b3d 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -20,7 +20,7 @@ Syntax * seed = random # seed (positive integer) * lambda = decay length of the charge (distance units) * cutoff_coul = real part cutoff for Coulombic interactions (distance units) -* I,J = numeric atom types (see asterisk form below), or type labels +* I,J = numeric atom types, or type labels * Gamma = DPD Gamma coefficient * is_charged (boolean) set to yes if I and J are charged beads @@ -51,9 +51,9 @@ of 4 terms .. math:: \vec{f} = & (F^C + F^D + F^R + F^E) \hat{r_{ij}} \\ - F^C = & A w(r) \qquad \qquad r < r_c \\ + F^C = & A w(r) \qquad \qquad \qquad \qquad \qquad r < r_c \\ F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \qquad \qquad r < r_c \\ - F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \qquad \qquad r < r_c \\ + F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \qquad \qquad \qquad r < r_c \\ w(r) = & 1 - \frac{r}{r_c} \\ F^E = & \frac{Cq_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right) @@ -84,9 +84,6 @@ commands: * :math:`\gamma` (force/velocity units) * is_charged (boolean) -Note that sigma is set equal to sqrt(2 T gamma), -where T is the temperature set by the :doc:`pair_style ` -command so it does not need to be specified. .. note:: @@ -161,14 +158,13 @@ Related commands """""""""""""""" :doc:`pair_style dpd `, :doc:`pair_style coul/slater/long `, - :doc:`pair_coeff `, -:doc:`fix nvt `, :doc:`fix langevin `, +:doc:`pair_coeff `, :doc:`fix nvt `, :doc:`fix langevin `, :doc:`pair_style srp `, :doc:`fix mvv/dpd `. Default """"""" -none +is_charged = no ---------- @@ -176,16 +172,6 @@ none **(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). -.. _Afshar: - -**(Afshar)** Afshar, F. Schmid, A. Pishevar, S. Worley, Comput Phys -Comm, 184, 1119-1128 (2013). - -.. _Phillips: - -**(Phillips)** C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput -Phys Comm, 230, 7191-7201 (2011). - .. _Melchor: **(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). \ No newline at end of file From 1b040d71085d6cf8329eb3a16e3293c57e4523e3 Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Thu, 13 Jun 2024 13:49:18 +0200 Subject: [PATCH 201/258] white space fix --- doc/src/pair_dpd_coul_slater_long.rst | 14 +++++++------- lib/gpu/lal_dpd_coul_slater_long.cpp | 6 +++--- lib/gpu/lal_dpd_coul_slater_long.h | 2 +- lib/gpu/lal_dpd_coul_slater_long_ext.cpp | 2 +- src/DPD-BASIC/pair_dpd_coul_slater_long.cpp | 16 ++++++++-------- src/GPU/pair_dpd_coul_slater_long_gpu.cpp | 6 +++--- 6 files changed, 23 insertions(+), 23 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index d41ac79b3d..ecdade7084 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -38,8 +38,8 @@ Description """"""""""" Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics -(DPD) following the exposition in :ref:`(Groot) ` with the addition of -electrostatic interactions. The coulombic forces in mesoscopic models +(DPD) following the exposition in :ref:`(Groot) ` with the addition of +electrostatic interactions. The coulombic forces in mesoscopic models employ potentials without explicit excluded-volume interactions. The goal is to prevent artificial ionic pair formation by including a charge distribution in the Coulomb potential, following the formulation of @@ -58,8 +58,8 @@ of 4 terms F^E = & \frac{Cq_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right) where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative -force, :math:`F^R` is a random force, and :math:`F^E` is an electrostatic force. -:math:`\hat{r_{ij}}` is a unit vector in the direction +force, :math:`F^R` is a random force, and :math:`F^E` is an electrostatic force. +:math:`\hat{r_{ij}}` is a unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v}_{ij}` is the vector difference in velocities of the two atoms :math:`\vec{v}_i - \vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean @@ -68,9 +68,9 @@ weighting factor that varies between 0 and 1. :math:`r_c` is the pairwise cutoff. :math:`\sigma` is set equal to :math:`\sqrt{2 k_B T \gamma}`, where :math:`k_B` is the Boltzmann constant and *T* is the temperature parameter in the pair_style command. -C is the same Coulomb conversion factor as in the pair_styles +C is the same Coulomb conversion factor as in the pair_styles coul/cut and coul/long. In this way the Coulomb -interaction between ions is corrected at small distances r, and +interaction between ions is corrected at small distances r, and the long-range interactions are computed either by the Ewald or the PPPM technique. @@ -174,4 +174,4 @@ is_charged = no .. _Melchor: -**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). \ No newline at end of file +**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index 8872e459e6..a6ecf02320 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -46,7 +46,7 @@ template int DPDChargedT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, - double **host_cut_dpd, double **host_cut_dpdsq, + double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *host_special_lj, const bool tstat_only, @@ -87,7 +87,7 @@ int DPDChargedT::init(const int ntypes, lj_types=max_shared_types; shared_types=true; } - + // Allocate a host write buffer for data initialization UCL_H_Vec host_write_coul(lj_types*lj_types*32,*(this->ucl_device), UCL_WRITE_ONLY); @@ -114,7 +114,7 @@ int DPDChargedT::init(const int ntypes, host_sigma,host_cut_dpd); cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); - this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, + this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, host_cut_dpdsq, host_scale, host_cut_slatersq); double special_sqrt[4]; diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h index 60d041f5aa..1571ccc570 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.h +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -60,7 +60,7 @@ class DPDCharged : public BaseDPD { double **host_sigma, double **host_cut_dpd ); void get_extra_data(double *host_q); - + // --------------------------- TYPE DATA -------------------------- /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd diff --git a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp index c39bbcdf88..618a3c2cde 100644 --- a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -78,7 +78,7 @@ int dpd_charged_gpu_init(const int ntypes, double **host_cutsq, double **host_a0 init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_scale, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen, + maxspecial, cell_size, gpu_split, screen, host_special_coul,qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index e34931fbb6..2a9f12ad07 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -85,7 +85,7 @@ void PairDPDCharged::compute(int eflag, int vflag) double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt; int *ilist,*jlist,*numneigh,**firstneigh; double slater_term; - + evdwl = ecoul = 0.0; ev_init(eflag,vflag); @@ -134,7 +134,7 @@ void PairDPDCharged::compute(int eflag, int vflag) delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; jtype = type[j]; - + // forces if below maximum cutoff if (rsq < cutsq[itype][jtype]) { r = sqrt(rsq); @@ -169,7 +169,7 @@ void PairDPDCharged::compute(int eflag, int vflag) } else forcedpd = 0.0; - // apply Slater electrostatic force if distance below Slater cutoff + // apply Slater electrostatic force if distance below Slater cutoff // and the two species are charged if (rsq < cut_slatersq[itype][jtype]){ r2inv = 1.0/rsq; @@ -182,14 +182,14 @@ void PairDPDCharged::compute(int eflag, int vflag) forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); forcecoul *= r2inv; - + if (eflag) { ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda)); if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda)); } } else forcecoul = 0.0; - + fpair = forcedpd + forcecoul; f[i][0] += delx*fpair; @@ -200,7 +200,7 @@ void PairDPDCharged::compute(int eflag, int vflag) f[j][1] -= dely*fpair; f[j][2] -= delz*fpair; } - + if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,ecoul,fpair,delx,dely,delz); @@ -326,7 +326,7 @@ void PairDPDCharged::init_style() error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); if (!atom->q_flag) error->all(FLERR,"Pair style coul/slater/long requires atom attribute q"); - + // if newton off, forces between atoms ij will be double computed // using different random numbers @@ -570,4 +570,4 @@ void *PairDPDCharged::extract(const char *str, int &dim) return (void *) scale; } return nullptr; -} \ No newline at end of file +} diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp index 0a104c6107..459f86b0bc 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -323,7 +323,7 @@ void PairDPDChargedGPU::init_style() GPU_EXTRA::check_flag(success, error, world); if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL); - + } /* ---------------------------------------------------------------------- */ @@ -353,7 +353,7 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag double *q = atom->q; double *special_coul = force->special_coul; double qqrd2e = force->qqrd2e; - + evdwl = 0.0; ecoul = 0.0; @@ -435,7 +435,7 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag } else forcedpd = 0.0; - // apply Slater electrostatic force if distance below Slater cutoff + // apply Slater electrostatic force if distance below Slater cutoff // and the two species are charged if (rsq < cut_slatersq[itype][jtype]){ r2inv = 1.0/rsq; From 3865dda5a248b9919d29ecc9c7caa5b0b9e2d771 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 08:33:40 -0400 Subject: [PATCH 202/258] integrate new doc file into manual --- doc/src/Commands_pair.rst | 3 ++- doc/src/pair_style.rst | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 514785c15c..1c889d45cf 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -94,9 +94,10 @@ OPT. * :doc:`coul/wolf (ko) ` * :doc:`coul/wolf/cs ` * :doc:`dpd (giko) ` - * :doc:`dpd/fdt ` + * :doc:`dpd/coul/slater/long (g) ` * :doc:`dpd/ext (ko) ` * :doc:`dpd/ext/tstat (ko) ` + * :doc:`dpd/fdt ` * :doc:`dpd/fdt/energy (k) ` * :doc:`dpd/tstat (gko) ` * :doc:`dsmc ` diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 74dfce6b01..4a680004ba 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -171,6 +171,7 @@ accelerated styles exist. * :doc:`coul/wolf ` - Coulomb via Wolf potential * :doc:`coul/wolf/cs ` - Coulomb via Wolf potential with core/shell adjustments * :doc:`dpd ` - dissipative particle dynamics (DPD) +* :doc:`dpd/coul/slater/long ` - dissipative particle dynamics (DPD) with electrostatic interactions * :doc:`dpd/ext ` - generalized force field for DPD * :doc:`dpd/ext/tstat ` - pairwise DPD thermostatting with generalized force field * :doc:`dpd/fdt ` - DPD for constant temperature and pressure From 4b0adcc66a82a731d97e5fcdea63a506d0d3ae5c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 08:34:25 -0400 Subject: [PATCH 203/258] avoid segfaults when updating charts in simulations with fast thermo output --- tools/lammps-gui/lammpsgui.cpp | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 4b0f7370dc..a78d891318 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -852,14 +852,19 @@ void LammpsGui::logupdate() } for (int i = 0; i < ncols; ++i) { - int datatype = *(int *)lammps.last_thermo("type", i); + int datatype = -1; double data = 0.0; - if (datatype == 0) // int - data = *(int *)lammps.last_thermo("data", i); - else if (datatype == 2) // double - data = *(double *)lammps.last_thermo("data", i); - else if (datatype == 4) // bigint - data = (double)*(int64_t *)lammps.last_thermo("data", i); + void *ptr = lammps.last_thermo("type", i); + if (ptr) datatype = *(int *)ptr; + ptr = lammps.last_thermo("data", i); + if (ptr) { + if (datatype == 0) // int + data = *(int *)ptr; + else if (datatype == 2) // double + data = *(double *)ptr; + else if (datatype == 4) // bigint + data = (double)*(int64_t *)ptr; + } chartwindow->add_data(step, data, i); } } From 397dc9a7f6aab20f3e203e8ea20aee1da34cf2a4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 09:13:55 -0400 Subject: [PATCH 204/258] build system and maintenance updates --- .github/CODEOWNERS | 2 ++ cmake/CMakeLists.txt | 2 +- src/.gitignore | 2 ++ src/DPD-BASIC/Install.sh | 39 +++++++++++++++++++++++++++++++++++++++ src/Depend.sh | 1 + 5 files changed, 45 insertions(+), 1 deletion(-) create mode 100755 src/DPD-BASIC/Install.sh diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 0e42635244..81a2ff5edd 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -72,6 +72,8 @@ src/MC/fix_sgcmc.* @athomps src/REAXFF/compute_reaxff_atom.* @rbberger src/KOKKOS/compute_reaxff_atom_kokkos.* @rbberger src/REPLICA/fix_pimd_langevin.* @Yi-FanLi +src/DPD-BASIC/pair_dpd_coul_slater_long.* @Eddy-Barraud +src/GPU/pair_dpd_coul_slater_long.* @Eddy-Barraud # core LAMMPS classes src/lammps.* @sjplimp diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f87c92396f..2cef74e10a 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -689,7 +689,7 @@ endif() # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### -foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) +foreach(PKG_WITH_INCL CORESHELL DPD-BASIC DPD-SMOOTH MC MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/src/.gitignore b/src/.gitignore index b145f81159..f429a298bb 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1704,6 +1704,8 @@ /pair_dpd.h /pair_dpd_tstat.cpp /pair_dpd_tstat.h +/pair_dpd_coul_slater_long.cpp +/pair_dpd_coul_slater_long.h /pair_dpd_ext.cpp /pair_dpd_ext.h /pair_dpd_ext_tstat.cpp diff --git a/src/DPD-BASIC/Install.sh b/src/DPD-BASIC/Install.sh new file mode 100755 index 0000000000..7371e2fad6 --- /dev/null +++ b/src/DPD-BASIC/Install.sh @@ -0,0 +1,39 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# list of files with optional dependcies +action pair_dpd_coul_slater_long.cpp pppm.cpp +action pair_dpd_coul_slater_long.h pppm.h +action pair_dpd.cpp +action pair_dpd_ext.cpp +action pair_dpd_ext.h +action pair_dpd_ext_tstat.cpp +action pair_dpd_ext_tstat.h +action pair_dpd.h +action pair_dpd_tstat.cpp +action pair_dpd_tstat.h diff --git a/src/Depend.sh b/src/Depend.sh index 3df1347e67..280fcdc4d8 100755 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -116,6 +116,7 @@ if (test $1 = "KSPACE") then depend CG-SPICA depend CORESHELL depend DIELECTRIC + depend DPD-BASIC depend GPU depend KOKKOS depend OPT From e95598a716625813abc8cfe6d023e46b23bc953d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 09:17:09 -0400 Subject: [PATCH 205/258] doc fixes --- doc/src/Packages_details.rst | 8 +++++++- doc/src/pair_dpd_coul_slater_long.rst | 6 +++--- 2 files changed, 10 insertions(+), 4 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index a3d65d9d65..9747a1e604 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -676,7 +676,12 @@ DPD-BASIC package Pair styles for the basic dissipative particle dynamics (DPD) method and DPD thermostatting. -**Author:** Kurt Smith (U Pittsburgh), Martin Svoboda, Martin Lisal (ICPF and UJEP) +Pair style :doc:`dpd/coul/slater/long ` also +includes smeared charges for coulomb interactions and thus requires the +:ref:`KSPACE ` package to be installed to handle the long-range +Coulomb part of the interactions. + +**Authors:** Kurt Smith (U Pittsburgh), Martin Svoboda, Martin Lisal (ICPF and UJEP), Eddy Barraud (IFPEN) **Supporting info:** @@ -685,6 +690,7 @@ and DPD thermostatting. * :doc:`pair_style dpd/tstat ` * :doc:`pair_style dpd/ext ` * :doc:`pair_style dpd/ext/tstat ` +* :doc:`pair_style dpd/coul/slater/long ` * examples/PACKAGES/dpd-basic ---------- diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index ecdade7084..fde8aa7626 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -2,7 +2,7 @@ .. index:: pair_style dpd/coul/slater/long/gpu pair_style dpd/coul/slater/long command -====================== +======================================= Accelerator Variants: *dpd/coul/slater/long/gpu* @@ -38,7 +38,7 @@ Description """"""""""" Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics -(DPD) following the exposition in :ref:`(Groot) ` with the addition of +(DPD) following the exposition in :ref:`(Groot) ` with the addition of electrostatic interactions. The coulombic forces in mesoscopic models employ potentials without explicit excluded-volume interactions. The goal is to prevent artificial ionic pair formation by including a charge @@ -168,7 +168,7 @@ is_charged = no ---------- -.. _Groot1: +.. _Groot5: **(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). From 8eec17d409adc53b4ba08a3430616f57113b486c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 09:26:23 -0400 Subject: [PATCH 206/258] add missing file for CMake build --- cmake/Modules/Packages/DPD-BASIC.cmake | 9 +++++++++ 1 file changed, 9 insertions(+) create mode 100644 cmake/Modules/Packages/DPD-BASIC.cmake diff --git a/cmake/Modules/Packages/DPD-BASIC.cmake b/cmake/Modules/Packages/DPD-BASIC.cmake new file mode 100644 index 0000000000..b92d4b56a1 --- /dev/null +++ b/cmake/Modules/Packages/DPD-BASIC.cmake @@ -0,0 +1,9 @@ +# pair style dpd/coul/slater/long may only be installed if also KSPACE is installed +if(NOT PKG_KSPACE) + get_property(LAMMPS_PAIR_HEADERS GLOBAL PROPERTY PAIR) + list(REMOVE_ITEM LAMMPS_PAIR_HEADERS ${LAMMPS_SOURCE_DIR}/DPD-BASIC/pair_dpd_coul_slater_long.h) + set_property(GLOBAL PROPERTY PAIR "${LAMMPS_PAIR_HEADERS}") + get_target_property(LAMMPS_SOURCES lammps SOURCES) + list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/DPD-BASIC/pair_dpd_coul_slater_long.cpp) + set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}") +endif() From 575853b27a6bc49a1eae0f3c3b3af62d7e00b1e6 Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Thu, 13 Jun 2024 17:11:54 +0200 Subject: [PATCH 207/258] correct headers' author --- lib/gpu/lal_dpd_coul_slater_long.cpp | 10 +++++----- lib/gpu/lal_dpd_coul_slater_long.cu | 2 +- lib/gpu/lal_dpd_coul_slater_long.h | 10 +++++----- lib/gpu/lal_dpd_coul_slater_long_ext.cpp | 10 +++++----- src/DPD-BASIC/pair_dpd_coul_slater_long.cpp | 2 +- src/GPU/pair_dpd_coul_slater_long_gpu.cpp | 2 +- 6 files changed, 18 insertions(+), 18 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index a6ecf02320..a5aae33021 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -1,16 +1,16 @@ /*************************************************************************** - dpd.cpp + lal_dpd_coul_slater_long.cpp ------------------- - Trung Dac Nguyen (ORNL) + Eddy BARRAUD (IFPEN/Sorbonne) - Class for acceleration of the dpd pair style. + Class for acceleration of the dpd/coul/slater/long pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ - begin : Jan 15, 2014 - email : nguyentd@ornl.gov + begin : May 28, 2024 + email : eddy.barraud@outlook.fr ***************************************************************************/ #if defined(USE_OPENCL) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index c96626d444..7ec9a17eac 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -3,7 +3,7 @@ // ------------------- // Trung Dac Nguyen (ORNL) // -// Device code for acceleration of the dpd pair style +// Device code for acceleration of the dpd/coul/slater/long pair style // // __________________________________________________________________________ // This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h index 1571ccc570..2189c176a7 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.h +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -1,16 +1,16 @@ /*************************************************************************** - dpd.h + lal_dpd_coul_slater_long.h ------------------- - Trung Dac Nguyen (ORNL) + Eddy BARRAUD (IFPEN/Sorbonne) - Class for acceleration of the dpd pair style. + Class for acceleration of the dpd/coul/slater/long pair style. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ - begin : Jan 15, 2014 - email : nguyentd@ornl.gov + begin : May 28, 2024 + email : eddy.barraud@outlook.fr ***************************************************************************/ #ifndef LAL_DPD_CHARGED_H diff --git a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp index 618a3c2cde..f575b8455f 100644 --- a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -1,16 +1,16 @@ /*************************************************************************** - dpd_ext.cpp + lal_dpd_coul_slater_long_ext.cpp ------------------- - Trung Dac Nguyen (ORNL) + Eddy BARRAUD (IFPEN/Sorbonne) - Functions for LAMMPS access to dpd acceleration routines. + Functions for LAMMPS access to dpd/coul/slater/long acceleration routines. __________________________________________________________________________ This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) __________________________________________________________________________ - begin : Jan 15, 2014 - email : nguyentd@ornl.gov + begin : May 28, 2024 + email : eddy.barraud@outlook.fr ***************************************************************************/ #include diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index 2a9f12ad07..46c5230f43 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -13,7 +13,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Kurt Smith (U Pittsburgh) + Contributing author: Eddy BARRAUD (IFPEN/Sorbonne) ------------------------------------------------------------------------- */ #include "pair_dpd_coul_slater_long.h" diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp index 459f86b0bc..2cfaa7b737 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Trung Dac Nguyen (ORNL) + Contributing author: Eddy BARRAUD (IFPEN/Sorbonne) ------------------------------------------------------------------------- */ #include "pair_dpd_coul_slater_long_gpu.h" From fb23df7bf79bca09b238ef804723b35cdde27537 Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Thu, 13 Jun 2024 17:35:45 +0200 Subject: [PATCH 208/258] example input file --- examples/PACKAGES/dpd-basic/README | 2 ++ 1 file changed, 2 insertions(+) diff --git a/examples/PACKAGES/dpd-basic/README b/examples/PACKAGES/dpd-basic/README index aec19f4fcb..0214c12e2f 100644 --- a/examples/PACKAGES/dpd-basic/README +++ b/examples/PACKAGES/dpd-basic/README @@ -14,3 +14,5 @@ pair styles from the DPD-BASIC package. 4) 'dpdext_tstat' - coarse-grained SPC/E water example for 'dpd/ext/tstat' pair style (in.dpdext_tstat), an initial configuration (dpdext.data) and tabulated potential (cg_spce_table.pot) obtained by bottom-up coarse-graining of the atomistic SPC/E water. + +5) 'dpd_coul_slater_long' - simple example (DPD ionic fluid) for 'dpd/coul/slater/long' pair style (in.dpd_coul_slater_long). \ No newline at end of file From 03251e823f56c3b41125135ef3a235c570eb2227 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 13 Jun 2024 15:20:12 -0400 Subject: [PATCH 209/258] add terminal newline --- examples/PACKAGES/dpd-basic/README | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/dpd-basic/README b/examples/PACKAGES/dpd-basic/README index 0214c12e2f..64c26d8880 100644 --- a/examples/PACKAGES/dpd-basic/README +++ b/examples/PACKAGES/dpd-basic/README @@ -15,4 +15,4 @@ pair styles from the DPD-BASIC package. (in.dpdext_tstat), an initial configuration (dpdext.data) and tabulated potential (cg_spce_table.pot) obtained by bottom-up coarse-graining of the atomistic SPC/E water. -5) 'dpd_coul_slater_long' - simple example (DPD ionic fluid) for 'dpd/coul/slater/long' pair style (in.dpd_coul_slater_long). \ No newline at end of file +5) 'dpd_coul_slater_long' - simple example (DPD ionic fluid) for 'dpd/coul/slater/long' pair style (in.dpd_coul_slater_long). From a4ac48addfbd1dd7162aa47f60a1a3c42686526a Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Fri, 14 Jun 2024 10:13:29 +0200 Subject: [PATCH 210/258] add example file and author contrib --- .../in.dpd_coul_slater_long | 94 +++++++++++++++++++ lib/gpu/lal_dpd_coul_slater_long.cu | 3 +- 2 files changed, 96 insertions(+), 1 deletion(-) create mode 100644 examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long new file mode 100644 index 0000000000..27d7cd3167 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long @@ -0,0 +1,94 @@ +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +## Box definition +region box block 0 5 0 5 0 5 # 5x5x5 reduced dimensions +create_box 3 box # 3 species in the box + +# Random insertion of beads, number density of 3.0 +# Insert Water beads Type 1 +create_atoms 1 random 315 ${seed} box overlap 0.1 maxtry 5000 +# Insert Sodium beads Type 2 +create_atoms 2 random 30 ${seed} box overlap 0.1 maxtry 5000 +# Insert Chlorure beads Type 3 +create_atoms 3 random 30 ${seed} box overlap 0.1 maxtry 5000 + +# Define masses +mass 1 1.00000 +mass 2 1.00000 +mass 3 1.00000 + +# Define Charges +set type 1 charge 0.000 +set type 2 charge 1.000 +set type 3 charge -1.000 + +# Initiate velocities +velocity all create 1 35642 dist gaussian mom yes rot no + + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} + +# Enable long range electrostatics solver +kspace_style pppm 5e-04 + +# Define interactions without coulombic interactions +pair_coeff 1 1*3 78.0 4.5 + +# Define interactions with coulombic interactions (both beads charged) +pair_coeff 2*3 2*3 78.0 4.5 yes + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + + +#------------------------------------------------------------------------------- +# Minimize +#------------------------------------------------------------------------------- + +minimize 1e-4 1e-4 1000 1000 + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 5000 + +unfix 1 \ No newline at end of file diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index 7ec9a17eac..ef5e648571 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -1,7 +1,8 @@ // ************************************************************************** // dpd.cu // ------------------- -// Trung Dac Nguyen (ORNL) +// Eddy BARRAUD (IFPEN/Sorbonne) +// Trung Dac Nguyen (U Chicago) // // Device code for acceleration of the dpd/coul/slater/long pair style // From 514039ed62d588a7e94cc90ad32d36fd3e30ebbd Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 13 Jun 2024 11:59:39 -0600 Subject: [PATCH 211/258] library: add comm->procgrid to extract_global --- python/lammps/core.py | 2 +- python/lammps/pylammps.py | 3 +-- src/library.cpp | 9 +++++++++ 3 files changed, 11 insertions(+), 3 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 9ab6661df5..497d8efc20 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -891,7 +891,7 @@ class lammps(object): # set length of vector for items that are not a scalar vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3, 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3, - 'special_lj':4, 'special_coul':4 } + 'special_lj':4, 'special_coul':4, 'proc_grid':3 } if name in vec_dict: veclen = vec_dict[name] elif name == 'respa_dt': diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 7dd3823bbf..4d0737ad79 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -796,6 +796,7 @@ class PyLammps(object): comm = {} comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nthreads'] = self.lmp.extract_setting("nthreads") + comm['proc_grid'] = self.lmp.extract_global("proc_grid") for line in output: if line.startswith("MPI library"): @@ -804,8 +805,6 @@ class PyLammps(object): parts = self._split_values(line) comm['comm_style'] = self._get_pair(parts[0])[1] comm['comm_layout'] = self._get_pair(parts[1])[1] - elif line.startswith("Processor grid"): - comm['proc_grid'] = [int(x) for x in self._get_pair(line)[1].split('x')] elif line.startswith("Communicate velocities for ghost atoms"): comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes") return comm diff --git a/src/library.cpp b/src/library.cpp index e5c3021954..73dc75ed9d 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1386,6 +1386,7 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"proc_grid") == 0) return LAMMPS_INT; if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; @@ -1604,6 +1605,10 @@ report the "native" data type. The following tables are provided: - double - 1 - triclinic tilt factor. See :doc:`Howto_triclinic`. + * - proc_grid + - int + - 3 + - processor count assigned to each dimension of 3d grid. See :doc:`processors`. .. _extract_system_settings: @@ -1861,6 +1866,10 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy; if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz; if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz; + if ((lmp->comm->layout == Comm::LAYOUT_UNIFORM || + lmp->comm->layout == Comm::LAYOUT_NONUNIFORM) && + (strcmp(name,"proc_grid") == 0)) + return (void *) &lmp->comm->procgrid; if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms; if (strcmp(name,"ntypes") == 0) return (void *) &lmp->atom->ntypes; From 77b610a2bd62e152c806434d2355444ac13ef582 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Jun 2024 20:04:21 -0400 Subject: [PATCH 212/258] also make comm->style, comm->layout, and comm->mode accessible through the library interface --- src/library.cpp | 22 ++++++++++++++++++++-- 1 file changed, 20 insertions(+), 2 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 73dc75ed9d..c9836acab8 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1198,14 +1198,29 @@ internally by the :doc:`Fortran interface ` and are not likely to be us * - triclinic - 1 if the the simulation box is triclinic, 0 if orthogonal. See :doc:`change_box`. + +**Communication status** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Keyword + - Description / Return value * - universe_rank - MPI rank on LAMMPS' universe communicator (0 <= universe_rank < universe_size) * - universe_size - Number of ranks on LAMMPS' universe communicator (world_size <= universe_size) * - world_rank - - MPI rank on LAMMPS' world communicator (0 <= world_rank < world_size) + - MPI rank on LAMMPS' world communicator (0 <= world_rank < world_size, aka comm->me) * - world_size - - Number of ranks on LAMMPS' world communicator + - Number of ranks on LAMMPS' world communicator (aka comm->nprocs) + * - comm_style + - communication style (0 = BRICK, 1 = TILED) + * - comm_layout + - communication layout (0 = LAYOUT_UNIFORM, 1 = LAYOUT_NONUNIFORM, 2 = LAYOUT_TILED) + * - comm_mode + - communication mode (0 = SINGLE, 1 = MULTI, 2 = MULTIOLD) .. _extract_system_sizes: @@ -1310,6 +1325,9 @@ int lammps_extract_setting(void *handle, const char *keyword) if (strcmp(keyword,"world_rank") == 0) return lmp->comm->me; if (strcmp(keyword,"world_size") == 0) return lmp->comm->nprocs; if (strcmp(keyword,"nthreads") == 0) return lmp->comm->nthreads; + if (strcmp(keyword,"comm_style") == 0) return lmp->comm->style; + if (strcmp(keyword,"comm_layout") == 0) return lmp->comm->layout; + if (strcmp(keyword,"comm_mode") == 0) return lmp->comm->mode; if (strcmp(keyword,"nlocal") == 0) return lmp->atom->nlocal; if (strcmp(keyword,"nghost") == 0) return lmp->atom->nghost; From 1ce94e47d82289c03cdffd80b163c512082b2fe6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Jun 2024 20:20:53 -0400 Subject: [PATCH 213/258] also make "comm->ghost_velocity" accessible --- src/library.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/library.cpp b/src/library.cpp index c9836acab8..4fbfbe332b 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1221,6 +1221,8 @@ internally by the :doc:`Fortran interface ` and are not likely to be us - communication layout (0 = LAYOUT_UNIFORM, 1 = LAYOUT_NONUNIFORM, 2 = LAYOUT_TILED) * - comm_mode - communication mode (0 = SINGLE, 1 = MULTI, 2 = MULTIOLD) + * - ghost_velocity + - whether velocities are communicated for ghost atoms (0 = no, 1 = yes) .. _extract_system_sizes: @@ -1328,6 +1330,7 @@ int lammps_extract_setting(void *handle, const char *keyword) if (strcmp(keyword,"comm_style") == 0) return lmp->comm->style; if (strcmp(keyword,"comm_layout") == 0) return lmp->comm->layout; if (strcmp(keyword,"comm_mode") == 0) return lmp->comm->mode; + if (strcmp(keyword,"ghost_velocity") == 0) return lmp->comm->ghost_velocity; if (strcmp(keyword,"nlocal") == 0) return lmp->atom->nlocal; if (strcmp(keyword,"nghost") == 0) return lmp->atom->nghost; From cb3aa07287385930a3f9ac2ff92d562ee9e840b1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Jun 2024 20:21:19 -0400 Subject: [PATCH 214/258] update PyLammps to use added properties directly instead of parsing them. --- python/lammps/pylammps.py | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 4d0737ad79..047d02bce0 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -797,16 +797,15 @@ class PyLammps(object): comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nthreads'] = self.lmp.extract_setting("nthreads") comm['proc_grid'] = self.lmp.extract_global("proc_grid") + idx = self.lmp_extract_setting("comm_style") + comm['comm_style'] = ('brick', 'tiled')[idx] + idx = self.lmp_extract_setting("comm_style") + comm['comm_layout'] = ('uniform', 'nonuniform', 'irregular')[idx] + comm['ghost_velocity'] = self.lmp_extract_setting("ghost_velocity") == 1 for line in output: if line.startswith("MPI library"): comm['mpi_version'] = line.split(':')[1].strip() - elif line.startswith("Comm style"): - parts = self._split_values(line) - comm['comm_style'] = self._get_pair(parts[0])[1] - comm['comm_layout'] = self._get_pair(parts[1])[1] - elif line.startswith("Communicate velocities for ghost atoms"): - comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes") return comm def _parse_element_list(self, output): From 9b52f66a5a48427660535d2cd769967f6a29ffa4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Jun 2024 05:55:45 -0400 Subject: [PATCH 215/258] fix typos --- python/lammps/pylammps.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 047d02bce0..e213970c8b 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -797,9 +797,9 @@ class PyLammps(object): comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nthreads'] = self.lmp.extract_setting("nthreads") comm['proc_grid'] = self.lmp.extract_global("proc_grid") - idx = self.lmp_extract_setting("comm_style") + idx = self.lmp.extract_setting("comm_style") comm['comm_style'] = ('brick', 'tiled')[idx] - idx = self.lmp_extract_setting("comm_style") + idx = self.lmp.extract_setting("comm_style") comm['comm_layout'] = ('uniform', 'nonuniform', 'irregular')[idx] comm['ghost_velocity'] = self.lmp_extract_setting("ghost_velocity") == 1 From ee0dd80cbee726ea05653a1b6bfa5cd5235876ca Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Jun 2024 06:17:13 -0400 Subject: [PATCH 216/258] fix another typo --- python/lammps/pylammps.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index e213970c8b..519b1e323c 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -801,7 +801,7 @@ class PyLammps(object): comm['comm_style'] = ('brick', 'tiled')[idx] idx = self.lmp.extract_setting("comm_style") comm['comm_layout'] = ('uniform', 'nonuniform', 'irregular')[idx] - comm['ghost_velocity'] = self.lmp_extract_setting("ghost_velocity") == 1 + comm['ghost_velocity'] = self.lmp.extract_setting("ghost_velocity") == 1 for line in output: if line.startswith("MPI library"): From d2ea3b1ac586c95ebd98c4572a83e6049fd34b5c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Jun 2024 08:23:59 -0400 Subject: [PATCH 217/258] add some tests for new features --- unittest/python/python-commands.py | 38 ++++++++++++++++++++++++++++++ 1 file changed, 38 insertions(+) diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index f11ac11da9..c007cc8014 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -580,6 +580,37 @@ create_atoms 1 single & "Press" : 0.0} self.assertDictEqual(self.lmp.last_thermo(), ref) + def test_extract_setting(self): + self.assertEqual(self.lmp.extract_setting("dimension"), 3) + self.assertEqual(self.lmp.extract_setting("box_exist"), 0) + self.assertEqual(self.lmp.extract_setting("kokkos_active"), 0) + self.assertEqual(self.lmp.extract_setting("kokkos_nthreads"), 0) + self.assertEqual(self.lmp.extract_setting("kokkos_ngpus"), 0) + self.lmp.command("region box block -1 1 -2 2 -3 3") + self.lmp.command("create_box 1 box") + self.lmp.command("special_bonds lj 0.0 0.5 0.8 coul 0.1 0.5 1.0") + self.assertEqual(self.lmp.extract_setting("newton_bond"), 1) + self.assertEqual(self.lmp.extract_setting("newton_pair"), 1) + self.assertEqual(self.lmp.extract_setting("triclinic"), 0) + self.assertEqual(self.lmp.extract_setting("universe_rank"), 0) + self.assertEqual(self.lmp.extract_setting("universe_size"), 1) + self.assertEqual(self.lmp.extract_setting("world_rank"), 0) + self.assertEqual(self.lmp.extract_setting("world_size"), 1) + self.assertEqual(self.lmp.extract_setting("triclinic"), 0) + self.assertEqual(self.lmp.extract_setting("comm_style"), 0) + self.assertEqual(self.lmp.extract_setting("comm_layout"), 0) + self.assertEqual(self.lmp.extract_setting("comm_mode"), 0) + self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 0) + self.lmp.command("comm_style tiled") + self.lmp.command("comm_modify vel yes") + self.lmp.command("mass 1 1.0") + self.lmp.command("run 0 post no") + self.lmp.command("balance 0.1 rcb") + self.assertEqual(self.lmp.extract_setting("comm_style"), 1) + self.assertEqual(self.lmp.extract_setting("comm_layout"), 2) + self.assertEqual(self.lmp.extract_setting("comm_mode"), 0) + self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 1) + def test_extract_global(self): self.lmp.command("region box block -1 1 -2 2 -3 3") self.lmp.command("create_box 1 box") @@ -628,6 +659,13 @@ create_atoms 1 single & self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0]) self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0]) + # processor grid + self.assertEqual(self.lmp.extract_global("proc_grid"), [1,1,1]) + self.lmp.command("comm_style tiled") + self.lmp.command("run 0 post no") + self.lmp.command("balance 0.1 rcb") + self.assertEqual(self.lmp.extract_global("proc_grid"), None) + def test_create_atoms(self): self.lmp.command("boundary f p m") self.lmp.command("region box block 0 10 0 10 0 10") From 59fb8a683577b032593326eea08e359edcefd3f3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 15 Jun 2024 14:08:14 -0400 Subject: [PATCH 218/258] avoid segfault trying to delete non-copied style --- src/update.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/update.cpp b/src/update.cpp index 13ff7c872a..c9e57f9621 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -328,7 +328,8 @@ void Update::create_integrate(int narg, char **arg, int trysuffix) delete[] integrate_style; delete integrate; - integrate_style = nullptr; + // temporarily assign the style name without suffix (for error messages during creation) + integrate_style = utils::strdup(arg[0]); integrate = nullptr; int sflag; @@ -349,6 +350,7 @@ void Update::create_integrate(int narg, char **arg, int trysuffix) else if ((sflag == 3) && lmp->non_pair_suffix()) estyle += lmp->non_pair_suffix(); } + delete[] integrate_style; integrate_style = utils::strdup(estyle); } @@ -398,11 +400,10 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) delete[] minimize_style; delete minimize; - minimize_style = nullptr; + // temporarily assign the style name without suffix (for error messages during creation) + minimize_style = utils::strdup(arg[0]); minimize = nullptr; - // temporarily assign the style name without suffix (for error messages during creation) - minimize_style = arg[0]; int sflag; new_minimize(arg[0], narg - 1, &arg[1], trysuffix, sflag); @@ -417,6 +418,7 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) else if ((sflag == 3) && lmp->non_pair_suffix()) estyle += lmp->non_pair_suffix(); } + delete[] minimize_style; minimize_style = utils::strdup(estyle); } From 4be1b41aef1c8a0c81e6e1f8538cba8b1f2ec48e Mon Sep 17 00:00:00 2001 From: Eddy BARRAUD Date: Mon, 17 Jun 2024 10:03:06 +0200 Subject: [PATCH 219/258] class n func rename --- lib/gpu/lal_dpd_coul_slater_long.cpp | 26 +++++++-------- lib/gpu/lal_dpd_coul_slater_long.cu | 8 ++--- lib/gpu/lal_dpd_coul_slater_long.h | 6 ++-- lib/gpu/lal_dpd_coul_slater_long_ext.cpp | 16 ++++----- src/DPD-BASIC/pair_dpd_coul_slater_long.cpp | 32 +++++++++--------- src/DPD-BASIC/pair_dpd_coul_slater_long.h | 12 +++---- src/GPU/pair_dpd_coul_slater_long_gpu.cpp | 36 ++++++++++----------- src/GPU/pair_dpd_coul_slater_long_gpu.h | 12 +++---- 8 files changed, 74 insertions(+), 74 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index a5aae33021..cef2c594a1 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -24,26 +24,26 @@ const char *dpd_coul_slater_long=0; #include "lal_dpd_coul_slater_long.h" #include namespace LAMMPS_AL { -#define DPDChargedT DPDCharged +#define DPDCoulSlaterLongT DPDCoulSlaterLong extern Device device; template -DPDChargedT::DPDCharged() : BaseDPD(), _allocated(false) { +DPDCoulSlaterLongT::DPDCoulSlaterLong() : BaseDPD(), _allocated(false) { } template -DPDChargedT::~DPDCharged() { +DPDCoulSlaterLongT::~DPDCoulSlaterLong() { clear(); } template -int DPDChargedT::bytes_per_atom(const int max_nbors) const { +int DPDCoulSlaterLongT::bytes_per_atom(const int max_nbors) const { return this->bytes_per_atom_atomic(max_nbors); } template -int DPDChargedT::init(const int ntypes, +int DPDCoulSlaterLongT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, @@ -75,7 +75,7 @@ int DPDChargedT::init(const int ntypes, int success; bool need_charges = true; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size, - gpu_split,_screen,dpd_coul_slater_long,"k_dpd_charged",onetype, extra_fields, need_charges); + gpu_split,_screen,dpd_coul_slater_long,"k_dpd_coul_slater_long",onetype, extra_fields, need_charges); if (success!=0) return success; @@ -140,7 +140,7 @@ int DPDChargedT::init(const int ntypes, } template -void DPDChargedT::clear() { +void DPDCoulSlaterLongT::clear() { if (!_allocated) return; _allocated=false; @@ -153,15 +153,15 @@ void DPDChargedT::clear() { } template -double DPDChargedT::host_memory_usage() const { - return this->host_memory_usage_atomic()+sizeof(DPDCharged); +double DPDCoulSlaterLongT::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(DPDCoulSlaterLong); } // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -int DPDChargedT::loop(const int eflag, const int vflag) { +int DPDCoulSlaterLongT::loop(const int eflag, const int vflag) { int nall = this->atom->nall(); // signal that we need to transfer extra data from the host @@ -215,7 +215,7 @@ int DPDChargedT::loop(const int eflag, const int vflag) { } template -void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma, +void DPDCoulSlaterLongT::update_coeff(int ntypes, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd) { UCL_H_Vec host_write(_lj_types*_lj_types*32,*(this->ucl_device), @@ -229,11 +229,11 @@ void DPDChargedT::update_coeff(int ntypes, double **host_a0, double **host_gamma // --------------------------------------------------------------------------- template -void DPDChargedT::get_extra_data(double *host_q) { +void DPDCoulSlaterLongT::get_extra_data(double *host_q) { q = host_q; } -template class DPDCharged; +template class DPDCoulSlaterLong; } diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index ef5e648571..2c8f020c8d 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -10,8 +10,8 @@ // This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) // __________________________________________________________________________ // -// begin : Jan 15, 2014 -// email : nguyentd@ornl.gov +// begin : May 28, 2024 +// email : eddy.barraud@outlook.fr // *************************************************************************** #if defined(NV_KERNEL) || defined(USE_HIP) @@ -162,7 +162,7 @@ _texture_2d( vel_tex,int4); } #endif -__kernel void k_dpd_charged(const __global numtyp4 *restrict x_, +__kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff, const int lj_types, @@ -336,7 +336,7 @@ __kernel void k_dpd_charged(const __global numtyp4 *restrict x_, ans,engv); } -__kernel void k_dpd_charged_fast(const __global numtyp4 *restrict x_, +__kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict extra, const __global numtyp4 *restrict coeff_in, const __global numtyp *restrict sp_lj_in, diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h index 2189c176a7..e8e413b26a 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.h +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -21,10 +21,10 @@ namespace LAMMPS_AL { template -class DPDCharged : public BaseDPD { +class DPDCoulSlaterLong : public BaseDPD { public: - DPDCharged(); - ~DPDCharged(); + DPDCoulSlaterLong(); + ~DPDCoulSlaterLong(); /// Clear any previous data and set up for a new LAMMPS run /** \param max_nbors initial number of rows in the neighbor matrix diff --git a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp index f575b8455f..35350aca6d 100644 --- a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -22,12 +22,12 @@ using namespace std; using namespace LAMMPS_AL; -static DPDCharged DPDCMF; +static DPDCoulSlaterLong DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int dpd_charged_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, +int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, @@ -93,11 +93,11 @@ int dpd_charged_gpu_init(const int ntypes, double **host_cutsq, double **host_a0 return init_ok; } -void dpd_charged_gpu_clear() { +void dpd_coul_slater_long_gpu_clear() { DPDCMF.clear(); } -int ** dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, +int ** dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, @@ -112,7 +112,7 @@ int ** dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int n host_v, dtinvsqrt, seed, timestep, boxlo, prd); } -void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, +void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, @@ -125,17 +125,17 @@ void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd); } -void dpd_charged_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, +void dpd_coul_slater_long_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd) { DPDCMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma, host_cut_dpd); } -void dpd_charged_gpu_get_extra_data(double *host_q) { +void dpd_coul_slater_long_gpu_get_extra_data(double *host_q) { DPDCMF.get_extra_data(host_q); } -double dpd_charged_gpu_bytes() { +double dpd_coul_slater_long_gpu_bytes() { return DPDCMF.host_memory_usage(); } diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index 46c5230f43..7e4d267045 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -41,7 +41,7 @@ static constexpr double EPSILON = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairDPDCharged::PairDPDCharged(LAMMPS *lmp) : Pair(lmp) +PairDPDCoulSlaterLong::PairDPDCoulSlaterLong(LAMMPS *lmp) : Pair(lmp) { writedata = 1; ewaldflag = pppmflag = 1; @@ -51,7 +51,7 @@ PairDPDCharged::PairDPDCharged(LAMMPS *lmp) : Pair(lmp) /* ---------------------------------------------------------------------- */ -PairDPDCharged::~PairDPDCharged() +PairDPDCoulSlaterLong::~PairDPDCoulSlaterLong() { if (copymode) return; @@ -75,7 +75,7 @@ PairDPDCharged::~PairDPDCharged() /* ---------------------------------------------------------------------- */ -void PairDPDCharged::compute(int eflag, int vflag) +void PairDPDCoulSlaterLong::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; @@ -215,7 +215,7 @@ void PairDPDCharged::compute(int eflag, int vflag) allocate all arrays ------------------------------------------------------------------------- */ -void PairDPDCharged::allocate() +void PairDPDCoulSlaterLong::allocate() { int i,j; allocated = 1; @@ -246,7 +246,7 @@ void PairDPDCharged::allocate() global settings ------------------------------------------------------------------------- */ -void PairDPDCharged::settings(int narg, char **arg) +void PairDPDCoulSlaterLong::settings(int narg, char **arg) { // params : T cut_dpd seed lambda cut_coul if (narg != 5) error->all(FLERR,"Illegal pair_style command"); @@ -276,7 +276,7 @@ void PairDPDCharged::settings(int narg, char **arg) set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairDPDCharged::coeff(int narg, char **arg) +void PairDPDCoulSlaterLong::coeff(int narg, char **arg) { if (narg < 4 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients"); @@ -320,7 +320,7 @@ void PairDPDCharged::coeff(int narg, char **arg) init specific to this pair style ------------------------------------------------------------------------- */ -void PairDPDCharged::init_style() +void PairDPDCoulSlaterLong::init_style() { if (comm->ghost_velocity == 0) error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); @@ -353,7 +353,7 @@ void PairDPDCharged::init_style() return the DPD cutoff for uncharged ------------------------------------------------------------------------- */ -double PairDPDCharged::init_one(int i, int j) +double PairDPDCoulSlaterLong::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); @@ -380,7 +380,7 @@ double PairDPDCharged::init_one(int i, int j) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairDPDCharged::write_restart(FILE *fp) +void PairDPDCoulSlaterLong::write_restart(FILE *fp) { write_restart_settings(fp); @@ -405,7 +405,7 @@ void PairDPDCharged::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairDPDCharged::read_restart(FILE *fp) +void PairDPDCoulSlaterLong::read_restart(FILE *fp) { read_restart_settings(fp); @@ -440,7 +440,7 @@ void PairDPDCharged::read_restart(FILE *fp) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairDPDCharged::write_restart_settings(FILE *fp) +void PairDPDCoulSlaterLong::write_restart_settings(FILE *fp) { fwrite(&temperature,sizeof(double),1,fp); fwrite(&cut_global,sizeof(double),1,fp); @@ -459,7 +459,7 @@ void PairDPDCharged::write_restart_settings(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairDPDCharged::read_restart_settings(FILE *fp) +void PairDPDCoulSlaterLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { utils::sfread(FLERR,&temperature,sizeof(double),1,fp,nullptr,error); @@ -493,7 +493,7 @@ void PairDPDCharged::read_restart_settings(FILE *fp) proc 0 writes to data file ------------------------------------------------------------------------- */ -void PairDPDCharged::write_data(FILE *fp) +void PairDPDCoulSlaterLong::write_data(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) fprintf(fp,"%d %g %g\n",i,a0[i][i],gamma[i][i]); @@ -503,7 +503,7 @@ void PairDPDCharged::write_data(FILE *fp) proc 0 writes all pairs to data file ------------------------------------------------------------------------- */ -void PairDPDCharged::write_data_all(FILE *fp) +void PairDPDCoulSlaterLong::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) @@ -512,7 +512,7 @@ void PairDPDCharged::write_data_all(FILE *fp) /* ---------------------------------------------------------------------- */ -double PairDPDCharged::single(int i, int j, int itype, int jtype, double rsq, +double PairDPDCoulSlaterLong::single(int i, int j, int itype, int jtype, double rsq, double factor_coul, double factor_dpd, double &fforce) { double r,rinv,wd,phi; @@ -555,7 +555,7 @@ double PairDPDCharged::single(int i, int j, int itype, int jtype, double rsq, return energy; } -void *PairDPDCharged::extract(const char *str, int &dim) +void *PairDPDCoulSlaterLong::extract(const char *str, int &dim) { if (strcmp(str,"cut_coul") == 0) { dim = 0; diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.h b/src/DPD-BASIC/pair_dpd_coul_slater_long.h index c0a1a192d3..36558ccf24 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.h +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.h @@ -13,21 +13,21 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/coul/slater/long,PairDPDCharged); +PairStyle(dpd/coul/slater/long,PairDPDCoulSlaterLong); // clang-format on #else -#ifndef LMP_PAIR_DPD_CHARGED_H -#define LMP_PAIR_DPD_CHARGED_H +#ifndef LMP_PAIR_DPD_COUL_SLATER_LONG_H +#define LMP_PAIR_DPD_COUL_SLATER_LONG_H #include "pair.h" namespace LAMMPS_NS { -class PairDPDCharged : public Pair { +class PairDPDCoulSlaterLong : public Pair { public: - PairDPDCharged(class LAMMPS *); - ~PairDPDCharged() override; + PairDPDCoulSlaterLong(class LAMMPS *); + ~PairDPDCoulSlaterLong() override; void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override; diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp index 2cfaa7b737..8591a894b3 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -39,30 +39,30 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition -int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, +int dpd_coul_slater_long_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, double **host_scale, double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, const double qqrd2e, const double g_ewald, const double lamda); -void dpd_charged_gpu_clear(); -int **dpd_charged_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, +void dpd_coul_slater_long_gpu_clear(); +int **dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double **host_v, const double dtinvsqrt, const int seed, const int timestep, double *boxlo, double *prd); -void dpd_charged_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, +void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success, tagint *tag, double **host_v, const double dtinvsqrt, const int seed, const int timestep, const int nlocal, double *boxlo, double *prd); -void dpd_charged_gpu_get_extra_data(double *host_q); +void dpd_coul_slater_long_gpu_get_extra_data(double *host_q); -double dpd_charged_gpu_bytes(); +double dpd_coul_slater_long_gpu_bytes(); static constexpr double EPSILON = 1.0e-10; @@ -207,7 +207,7 @@ static constexpr double EPSILON = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairDPDChargedGPU::PairDPDChargedGPU(LAMMPS *lmp) : PairDPDCharged(lmp), gpu_mode(GPU_FORCE) +PairDPDCoulSlaterLongGPU::PairDPDCoulSlaterLongGPU(LAMMPS *lmp) : PairDPDCoulSlaterLong(lmp), gpu_mode(GPU_FORCE) { respa_enable = 0; reinitflag = 0; @@ -220,14 +220,14 @@ PairDPDChargedGPU::PairDPDChargedGPU(LAMMPS *lmp) : PairDPDCharged(lmp), gpu_mod free all arrays ------------------------------------------------------------------------- */ -PairDPDChargedGPU::~PairDPDChargedGPU() +PairDPDCoulSlaterLongGPU::~PairDPDCoulSlaterLongGPU() { - dpd_charged_gpu_clear(); + dpd_coul_slater_long_gpu_clear(); } /* ---------------------------------------------------------------------- */ -void PairDPDChargedGPU::compute(int eflag, int vflag) +void PairDPDCoulSlaterLongGPU::compute(int eflag, int vflag) { ev_init(eflag, vflag); @@ -240,7 +240,7 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) int *ilist, *numneigh, **firstneigh; double *q = atom->q; - dpd_charged_gpu_get_extra_data(q); + dpd_coul_slater_long_gpu_get_extra_data(q); if (gpu_mode != GPU_FORCE) { double sublo[3], subhi[3]; @@ -255,7 +255,7 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi); } inum = atom->nlocal; - firstneigh = dpd_charged_gpu_compute_n( + firstneigh = dpd_coul_slater_long_gpu_compute_n( neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh, cpu_time, success, atom->v, dtinvsqrt, seed, update->ntimestep, domain->boxlo, domain->prd); @@ -264,7 +264,7 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - dpd_charged_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, + dpd_coul_slater_long_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->tag, atom->v, dtinvsqrt, seed, update->ntimestep, atom->nlocal, domain->boxlo, domain->prd); @@ -284,7 +284,7 @@ void PairDPDChargedGPU::compute(int eflag, int vflag) init specific to this pair style ------------------------------------------------------------------------- */ -void PairDPDChargedGPU::init_style() +void PairDPDCoulSlaterLongGPU::init_style() { if (comm->ghost_velocity == 0) @@ -315,7 +315,7 @@ void PairDPDChargedGPU::init_style() if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = - dpd_charged_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, + dpd_coul_slater_long_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, cut_dpd, cut_dpdsq, cut_slatersq, scale, force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, @@ -328,15 +328,15 @@ void PairDPDChargedGPU::init_style() /* ---------------------------------------------------------------------- */ -double PairDPDChargedGPU::memory_usage() +double PairDPDCoulSlaterLongGPU::memory_usage() { double bytes = Pair::memory_usage(); - return bytes + dpd_charged_gpu_bytes(); + return bytes + dpd_coul_slater_long_gpu_bytes(); } /* ---------------------------------------------------------------------- */ -void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, +void PairDPDCoulSlaterLongGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i, j, ii, jj, jnum, itype, jtype; diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.h b/src/GPU/pair_dpd_coul_slater_long_gpu.h index cf3ece009a..5903391d4d 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.h +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.h @@ -13,21 +13,21 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(dpd/coul/slater/long/gpu,PairDPDChargedGPU); +PairStyle(dpd/coul/slater/long/gpu,PairDPDCoulSlaterLongGPU); // clang-format on #else -#ifndef LMP_PAIR_DPD_CHARGED_GPU_H -#define LMP_PAIR_DPD_CHARGED_GPU_H +#ifndef LMP_PAIR_DPD_COUL_SLATER_LONG_GPU_H +#define LMP_PAIR_DPD_COUL_SLATER_LONG_GPU_H #include "pair_dpd_coul_slater_long.h" namespace LAMMPS_NS { -class PairDPDChargedGPU : public PairDPDCharged { +class PairDPDCoulSlaterLongGPU : public PairDPDCoulSlaterLong { public: - PairDPDChargedGPU(LAMMPS *lmp); - ~PairDPDChargedGPU() override; + PairDPDCoulSlaterLongGPU(LAMMPS *lmp); + ~PairDPDCoulSlaterLongGPU() override; void cpu_compute(int, int, int, int, int *, int *, int **); void compute(int, int) override; void init_style() override; From f4005e350a80077b17c4164f9f7b00eec7b74625 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 07:11:56 -0400 Subject: [PATCH 220/258] update fix plumed API version check and add reminder comments to build files --- cmake/Modules/Packages/PLUMED.cmake | 2 ++ lib/plumed/Install.py | 2 ++ src/PLUMED/fix_plumed.cpp | 4 ++-- 3 files changed, 6 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 562379eb78..4c5a6ddcfe 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -21,6 +21,8 @@ else() set(PLUMED_CONFIG_OMP "--disable-openmp") endif() +# Note: must also adjust check for supported API versions in +# fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.1/plumed-src-2.9.1.tgz" CACHE STRING "URL for PLUMED tarball") set(PLUMED_MD5 "c3b2d31479c1e9ce211719d40e9efbd7" CACHE STRING "MD5 checksum of PLUMED tarball") diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 4713cf9196..66501a74e9 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -16,6 +16,8 @@ parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") # settings +# Note: must also adjust check for supported API versions in +# fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y version = "2.9.1" mode = "static" diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp index ad7f4f3995..3ffab52f24 100644 --- a/src/PLUMED/fix_plumed.cpp +++ b/src/PLUMED/fix_plumed.cpp @@ -77,9 +77,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : int api_version=0; p->cmd("getApiVersion",&api_version); - if ((api_version < 5) || (api_version > 9)) + if ((api_version < 5) || (api_version > 10)) error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. " - "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x are tested and supported."); + "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x, 2.9.x are tested and supported."); #if !defined(MPI_STUBS) // If the -partition option is activated then enable From 318b43f358424acbd9a57bd6a67d8b9c97772cfc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 15:02:43 -0400 Subject: [PATCH 221/258] update group2ndx/ndx2group docs --- doc/src/group2ndx.rst | 57 ++++++++++++++++++++++++++++++++++--------- 1 file changed, 45 insertions(+), 12 deletions(-) diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst index 8c28d43aa0..19c472e109 100644 --- a/doc/src/group2ndx.rst +++ b/doc/src/group2ndx.rst @@ -34,21 +34,54 @@ Description Write or read a Gromacs style index file in text format that associates atom IDs with the corresponding group definitions. This index file can be used with in combination with Gromacs analysis tools or to import group -definitions into the :doc:`fix colvars ` input file. It can -also be used to save and restore group definitions for static groups. +definitions into the :doc:`fix colvars ` input file. + +It can also be used to save and restore group definitions for static groups +using the individual atom IDs. This may be important if the original +group definition depends on a region or otherwise on the geometry and thus +cannot be easily recreated. + +Another application would be to import atom groups defined for Gromacs +simulation into LAMMPS. When translating Gromacs topology and geometry +data to LAMMPS. The *group2ndx* command will write group definitions to an index file. -Without specifying any group IDs, all groups will be written to the index -file. When specifying group IDs, only those groups will be written to the -index file. In order to follow the Gromacs conventions, the group *all* -will be renamed to *System* in the index file. +Without specifying any group IDs, all groups will be written to the +index file. When specifying group IDs, only those groups will be +written to the index file. In order to follow the Gromacs conventions, +the group *all* will be renamed to *System* in the index file. -The *ndx2group* command will create of update group definitions from those -stored in an index file. Without specifying any group IDs, all groups except -*System* will be read from the index file and the corresponding groups -recreated. If a group of the same name already exists, it will be completely -reset. When specifying group IDs, those groups, if present, will be read -from the index file and restored. +The *ndx2group* command will create of update group definitions from +those stored in an index file. Without specifying any group IDs, all +groups except *System* will be read from the index file and the +corresponding groups recreated. If a group of the same name already +exists, it will be completely reset. When specifying group IDs, those +groups, if present, will be read from the index file and restored. + +File Format +""""""""""" + +The file format is equivalent and compatible with what is produced by +the `Gromacs make_ndx command `_. +and follows the `Gromacs definition of an ndx file `_ + +Each group definition begins with the group name in square brackets with +blanks, e.g. \[ water \] and is then followed by the list of atom +indices, which may be spread over multiple lines. Here is a small +example file: + +.. code-block:: ini + + [ Oxygen ] + 1 4 7 + [ Hydrogen ] + 2 3 5 6 + 8 9 + [ Water ] + 1 2 3 4 5 6 7 8 9 + +The index file defines 3 groups: Oxygen, Hydrogen, and Water and the +latter happens to be the union of the first two. ---------- From 9856ef7d81c06d4a92a921e588d6167e679770eb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 16:57:22 -0400 Subject: [PATCH 222/258] better error handling when processing index files with illegal group names --- src/EXTRA-COMMAND/ndx_group.cpp | 57 ++++++++++++++++++++++++--------- 1 file changed, 42 insertions(+), 15 deletions(-) diff --git a/src/EXTRA-COMMAND/ndx_group.cpp b/src/EXTRA-COMMAND/ndx_group.cpp index 4170a9ea70..52721f9628 100644 --- a/src/EXTRA-COMMAND/ndx_group.cpp +++ b/src/EXTRA-COMMAND/ndx_group.cpp @@ -34,14 +34,16 @@ static std::string find_section(FILE *fp, const std::string &name) { char linebuf[BUFLEN]; - std::string pattern = "^\\s*\\[\\s+\\S+\\s+\\]\\s*$"; - if (!name.empty()) - pattern = fmt::format("^\\s*\\[\\s+{}\\s+\\]\\s*$",name); - fgets(linebuf,BUFLEN,fp); while (!feof(fp)) { - if (utils::strmatch(linebuf,pattern)) - return Tokenizer(linebuf).as_vector()[1]; + if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { + auto words = Tokenizer(linebuf).as_vector(); + if (words.size() != 3) + throw TokenizerException("Invalid group name in index file", + utils::trim(utils::strfind(linebuf,"[^\\[^\\]]+"))); + if (name.empty() || (name == words[1])) + return words[1]; + } fgets(linebuf,BUFLEN,fp); } return ""; @@ -51,12 +53,15 @@ static std::vector read_section(FILE *fp, std::string &name) { char linebuf[BUFLEN]; std::vector tagbuf; - std::string pattern = "^\\s*\\[\\s+\\S+\\s+\\]\\s*$"; while (fgets(linebuf,BUFLEN,fp)) { // start of new section. we are done, update "name" - if (utils::strmatch(linebuf,pattern)) { - name = Tokenizer(linebuf).as_vector()[1]; + if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { + auto words = Tokenizer(linebuf).as_vector(); + if (words.size() != 3) + throw TokenizerException("Invalid group name in index file", + utils::trim(utils::strfind(linebuf,"[^\\[^\\]]+"))); + name = words[1]; return tagbuf; } ValueTokenizer values(linebuf); @@ -93,12 +98,20 @@ void Ndx2Group::command(int narg, char **arg) if (narg == 1) { // restore all groups if (comm->me == 0) { - name = find_section(fp,""); - while (!name.empty()) { + try { + name = find_section(fp,""); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } + while (!name.empty()) { // skip over group "all", which is called "System" in gromacs if (name == "System") { - name = find_section(fp,""); + try { + name = find_section(fp,""); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } continue; } @@ -109,7 +122,12 @@ void Ndx2Group::command(int narg, char **arg) MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); // read tags for atoms in group and broadcast - std::vector tags = read_section(fp,next); + std::vector tags; + try { + tags = read_section(fp,next); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } num = tags.size(); MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); @@ -145,7 +163,11 @@ void Ndx2Group::command(int narg, char **arg) // find named section, search from beginning of file rewind(fp); - name = find_section(fp,arg[idx]); + try { + name = find_section(fp,arg[idx]); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } utils::logmesg(lmp," {} group '{}'\n", name.size() ? "Processing" : "Skipping",arg[idx]); len = name.size()+1; @@ -154,7 +176,12 @@ void Ndx2Group::command(int narg, char **arg) MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); // read tags for atoms in group and broadcast - std::vector tags = read_section(fp,next); + std::vector tags; + try { + tags = read_section(fp,next); + } catch (std::exception &e) { + error->one(FLERR, e.what()); + } num = tags.size(); MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); From c867bb3e28eabea1f803c9d0ae205b7d561f05f5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 17:00:00 -0400 Subject: [PATCH 223/258] enable and apply clang-format --- src/EXTRA-COMMAND/group_ndx.cpp | 79 ++++++++++++------------- src/EXTRA-COMMAND/ndx_group.cpp | 102 +++++++++++++++----------------- 2 files changed, 87 insertions(+), 94 deletions(-) diff --git a/src/EXTRA-COMMAND/group_ndx.cpp b/src/EXTRA-COMMAND/group_ndx.cpp index 05a50a1596..cf6b13cb27 100644 --- a/src/EXTRA-COMMAND/group_ndx.cpp +++ b/src/EXTRA-COMMAND/group_ndx.cpp @@ -1,4 +1,3 @@ -// clang-format off // -*- c++ -*- /* ---------------------------------------------------------------------- @@ -34,12 +33,15 @@ using namespace LAMMPS_NS; static int cmptagint(const void *p1, const void *p2) { - const tagint i1 = * static_cast(p1); - const tagint i2 = * static_cast(p2); - if (i1 == i2) return 0; + const tagint i1 = *static_cast(p1); + const tagint i2 = *static_cast(p2); + if (i1 == i2) + return 0; else { - if (i1 < i2) return -1; - else return 1; + if (i1 < i2) + return -1; + else + return 1; } } @@ -49,27 +51,24 @@ void Group2Ndx::command(int narg, char **arg) { FILE *fp = nullptr; - if (narg < 1) error->all(FLERR,"Illegal group2ndx command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "group2ndx", error); - if (atom->tag_enable == 0) - error->all(FLERR,"Must have atom IDs for group2ndx command"); + if (atom->tag_enable == 0) error->all(FLERR, "Must have atom IDs for group2ndx command"); if (comm->me == 0) { fp = fopen(arg[0], "w"); if (fp == nullptr) - error->one(FLERR,"Cannot open index file for writing: {}", utils::getsyserror()); - utils::logmesg(lmp,"Writing groups to index file {}:\n",arg[0]); + error->one(FLERR, "Cannot open index file for writing: {}", utils::getsyserror()); + utils::logmesg(lmp, "Writing groups to index file {}:\n", arg[0]); } - if (narg == 1) { // write out all groups - for (int i=0; i < group->ngroup; ++i) { - write_group(fp,i); - } - } else { // write only selected groups - for (int i=1; i < narg; ++i) { + if (narg == 1) { // write out all groups + for (int i = 0; i < group->ngroup; ++i) { write_group(fp, i); } + } else { // write only selected groups + for (int i = 1; i < narg; ++i) { int gid = group->find(arg[i]); if (gid < 0) error->all(FLERR, "Non-existing group requested"); - write_group(fp,gid); + write_group(fp, gid); } } @@ -86,21 +85,21 @@ void Group2Ndx::write_group(FILE *fp, int gid) int lnum, width, cols; if (fp) { - utils::logmesg(lmp," writing group {}...",group->names[gid]); + utils::logmesg(lmp, " writing group {}...", group->names[gid]); // the "all" group in LAMMPS is called "System" in Gromacs if (gid == 0) { fputs("[ System ]\n", fp); } else { - fmt::print(fp,"[ {} ]\n", group->names[gid]); + fmt::print(fp, "[ {} ]\n", group->names[gid]); } - width = log10((double) atom->natoms)+2; + width = log10((double) atom->natoms) + 2; cols = 80 / width; } if (gcount > 0) { - const int * const mask = atom->mask; - const tagint * const tag = atom->tag; + const int *const mask = atom->mask; + const tagint *const tag = atom->tag; const int groupbit = group->bitmask[gid]; const int nlocal = atom->nlocal; int i; @@ -111,45 +110,45 @@ void Group2Ndx::write_group(FILE *fp, int gid) for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) sendlist[lnum++] = tag[i]; - int nrecv=0; + int nrecv = 0; bigint allrecv; if (comm->me == 0) { MPI_Status status; MPI_Request request; - for (i=0; i < lnum; i++) - recvlist[i] = sendlist[i]; + for (i = 0; i < lnum; i++) recvlist[i] = sendlist[i]; allrecv = lnum; - for (i=1; i < comm->nprocs; ++i) { - MPI_Irecv(recvlist+allrecv,gcount-allrecv,MPI_LMP_TAGINT,i,0, world,&request); - MPI_Send(&nrecv,0,MPI_INT,i,0,world); // block rank "i" until we are ready to receive - MPI_Wait(&request,&status); - MPI_Get_count(&status,MPI_LMP_TAGINT,&nrecv); + for (i = 1; i < comm->nprocs; ++i) { + MPI_Irecv(recvlist + allrecv, gcount - allrecv, MPI_LMP_TAGINT, i, 0, world, &request); + // block rank "i" until we are ready to receive + MPI_Send(&nrecv, 0, MPI_INT, i, 0, world); + MPI_Wait(&request, &status); + MPI_Get_count(&status, MPI_LMP_TAGINT, &nrecv); allrecv += nrecv; } // sort received list - qsort((void *)recvlist, allrecv, sizeof(tagint), cmptagint); + qsort((void *) recvlist, allrecv, sizeof(tagint), cmptagint); } else { - MPI_Recv(&nrecv,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE); - MPI_Rsend(sendlist,lnum,MPI_LMP_TAGINT,0,0,world); + MPI_Recv(&nrecv, 0, MPI_INT, 0, 0, world, MPI_STATUS_IGNORE); + MPI_Rsend(sendlist, lnum, MPI_LMP_TAGINT, 0, 0, world); } - delete [] sendlist; + delete[] sendlist; } if (fp) { int i, j; - for (i=0, j=0; i < gcount; ++i) { - fmt::print(fp,"{:>{}}",recvlist[i],width); + for (i = 0, j = 0; i < gcount; ++i) { + fmt::print(fp, "{:>{}}", recvlist[i], width); ++j; if (j == cols) { - fputs("\n",fp); + fputs("\n", fp); j = 0; } } - if (j > 0) fputs("\n",fp); - utils::logmesg(lmp,"done\n"); + if (j > 0) fputs("\n", fp); + utils::logmesg(lmp, "done\n"); } if (gcount > 0) delete[] recvlist; } diff --git a/src/EXTRA-COMMAND/ndx_group.cpp b/src/EXTRA-COMMAND/ndx_group.cpp index 52721f9628..c5b0d3cf8a 100644 --- a/src/EXTRA-COMMAND/ndx_group.cpp +++ b/src/EXTRA-COMMAND/ndx_group.cpp @@ -1,4 +1,3 @@ -// clang-format off // -*- c++ -*- /* ---------------------------------------------------------------------- @@ -34,17 +33,16 @@ static std::string find_section(FILE *fp, const std::string &name) { char linebuf[BUFLEN]; - fgets(linebuf,BUFLEN,fp); + fgets(linebuf, BUFLEN, fp); while (!feof(fp)) { if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { auto words = Tokenizer(linebuf).as_vector(); if (words.size() != 3) throw TokenizerException("Invalid group name in index file", - utils::trim(utils::strfind(linebuf,"[^\\[^\\]]+"))); - if (name.empty() || (name == words[1])) - return words[1]; + utils::trim(utils::strfind(linebuf, "[^\\[^\\]]+"))); + if (name.empty() || (name == words[1])) return words[1]; } - fgets(linebuf,BUFLEN,fp); + fgets(linebuf, BUFLEN, fp); } return ""; } @@ -54,19 +52,18 @@ static std::vector read_section(FILE *fp, std::string &name) char linebuf[BUFLEN]; std::vector tagbuf; - while (fgets(linebuf,BUFLEN,fp)) { + while (fgets(linebuf, BUFLEN, fp)) { // start of new section. we are done, update "name" if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { auto words = Tokenizer(linebuf).as_vector(); if (words.size() != 3) throw TokenizerException("Invalid group name in index file", - utils::trim(utils::strfind(linebuf,"[^\\[^\\]]+"))); + utils::trim(utils::strfind(linebuf, "[^\\[^\\]]+"))); name = words[1]; return tagbuf; } ValueTokenizer values(linebuf); - while (values.has_next()) - tagbuf.push_back(values.next_tagint()); + while (values.has_next()) tagbuf.push_back(values.next_tagint()); } // set empty name to indicate end of file name = ""; @@ -82,24 +79,22 @@ void Ndx2Group::command(int narg, char **arg) FILE *fp; std::string name, next; - if (narg < 1) error->all(FLERR,"Illegal ndx2group command"); - if (atom->tag_enable == 0) - error->all(FLERR,"Must have atom IDs for ndx2group command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "ndx2group", error); + if (atom->tag_enable == 0) error->all(FLERR, "Must have atom IDs for ndx2group command"); if (atom->map_style == Atom::MAP_NONE) - error->all(FLERR,"Must have an atom map for ndx2group command"); + error->all(FLERR, "Must have an atom map for ndx2group command"); if (comm->me == 0) { fp = fopen(arg[0], "r"); if (fp == nullptr) - error->one(FLERR,"Cannot open index file for reading: {}", - utils::getsyserror()); - utils::logmesg(lmp,"Reading groups from index file {}:\n",arg[0]); + error->one(FLERR, "Cannot open index file for reading: {}", utils::getsyserror()); + utils::logmesg(lmp, "Reading groups from index file {}:\n", arg[0]); } - if (narg == 1) { // restore all groups + if (narg == 1) { // restore all groups if (comm->me == 0) { try { - name = find_section(fp,""); + name = find_section(fp, ""); } catch (std::exception &e) { error->one(FLERR, e.what()); } @@ -108,95 +103,94 @@ void Ndx2Group::command(int narg, char **arg) // skip over group "all", which is called "System" in gromacs if (name == "System") { try { - name = find_section(fp,""); + name = find_section(fp, ""); } catch (std::exception &e) { error->one(FLERR, e.what()); } continue; } - utils::logmesg(lmp," Processing group '{}'\n",name); - len = name.size()+1; - MPI_Bcast(&len,1,MPI_INT,0,world); + utils::logmesg(lmp, " Processing group '{}'\n", name); + len = name.size() + 1; + MPI_Bcast(&len, 1, MPI_INT, 0, world); if (len > 1) { - MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); + MPI_Bcast((void *) name.c_str(), len, MPI_CHAR, 0, world); // read tags for atoms in group and broadcast std::vector tags; try { - tags = read_section(fp,next); + tags = read_section(fp, next); } catch (std::exception &e) { error->one(FLERR, e.what()); } num = tags.size(); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); - MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); - create(name,tags); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); + MPI_Bcast((void *) tags.data(), num, MPI_LMP_TAGINT, 0, world); + create(name, tags); name = next; } } len = -1; - MPI_Bcast(&len,1,MPI_INT,0,world); + MPI_Bcast(&len, 1, MPI_INT, 0, world); } else { while (true) { - MPI_Bcast(&len,1,MPI_INT,0,world); + MPI_Bcast(&len, 1, MPI_INT, 0, world); if (len < 0) break; if (len > 1) { char *buf = new char[len]; - MPI_Bcast(buf,len,MPI_CHAR,0,world); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); + MPI_Bcast(buf, len, MPI_CHAR, 0, world); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); tagint *tbuf = new tagint[num]; - MPI_Bcast(tbuf,num,MPI_LMP_TAGINT,0,world); - create(buf,std::vector(tbuf,tbuf+num)); + MPI_Bcast(tbuf, num, MPI_LMP_TAGINT, 0, world); + create(buf, std::vector(tbuf, tbuf + num)); delete[] buf; delete[] tbuf; } } } - } else { // restore selected groups + } else { // restore selected groups - for (int idx=1; idx < narg; ++idx) { + for (int idx = 1; idx < narg; ++idx) { if (comm->me == 0) { // find named section, search from beginning of file rewind(fp); try { - name = find_section(fp,arg[idx]); + name = find_section(fp, arg[idx]); } catch (std::exception &e) { error->one(FLERR, e.what()); } - utils::logmesg(lmp," {} group '{}'\n", name.size() - ? "Processing" : "Skipping",arg[idx]); - len = name.size()+1; - MPI_Bcast(&len,1,MPI_INT,0,world); + utils::logmesg(lmp, " {} group '{}'\n", name.size() ? "Processing" : "Skipping", arg[idx]); + len = name.size() + 1; + MPI_Bcast(&len, 1, MPI_INT, 0, world); if (len > 1) { - MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world); + MPI_Bcast((void *) name.c_str(), len, MPI_CHAR, 0, world); // read tags for atoms in group and broadcast std::vector tags; try { - tags = read_section(fp,next); + tags = read_section(fp, next); } catch (std::exception &e) { error->one(FLERR, e.what()); } num = tags.size(); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); - MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world); - create(name,tags); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); + MPI_Bcast((void *) tags.data(), num, MPI_LMP_TAGINT, 0, world); + create(name, tags); name = next; } } else { - MPI_Bcast(&len,1,MPI_INT,0,world); + MPI_Bcast(&len, 1, MPI_INT, 0, world); if (len > 1) { char *buf = new char[len]; - MPI_Bcast(buf,len,MPI_CHAR,0,world); - MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); + MPI_Bcast(buf, len, MPI_CHAR, 0, world); + MPI_Bcast(&num, 1, MPI_LMP_BIGINT, 0, world); tagint *tbuf = new tagint[num]; - MPI_Bcast(tbuf,num,MPI_LMP_TAGINT,0,world); - create(buf,std::vector(tbuf,tbuf+num)); + MPI_Bcast(tbuf, num, MPI_LMP_TAGINT, 0, world); + create(buf, std::vector(tbuf, tbuf + num)); delete[] buf; delete[] tbuf; } @@ -216,11 +210,11 @@ void Ndx2Group::create(const std::string &name, const std::vector &tags) // map from global to local const int nlocal = atom->nlocal; - int *flags = (int *)calloc(nlocal,sizeof(int)); - for (bigint i=0; i < (int)tags.size(); ++i) { + int *flags = (int *) calloc(nlocal, sizeof(int)); + for (bigint i = 0; i < (int) tags.size(); ++i) { const int id = atom->map(tags[i]); if (id < nlocal && id >= 0) flags[id] = 1; } - group->create(name,flags); + group->create(name, flags); free(flags); } From ab800b4e26600218fa9bb289e78a6d4cc91d46c5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 17 Jun 2024 17:23:05 -0400 Subject: [PATCH 224/258] skip over groups with whitepsace in their name so we don't create illegal index files --- src/EXTRA-COMMAND/group_ndx.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/EXTRA-COMMAND/group_ndx.cpp b/src/EXTRA-COMMAND/group_ndx.cpp index cf6b13cb27..1dc0d3af97 100644 --- a/src/EXTRA-COMMAND/group_ndx.cpp +++ b/src/EXTRA-COMMAND/group_ndx.cpp @@ -84,6 +84,10 @@ void Group2Ndx::write_group(FILE *fp, int gid) bigint gcount = group->count(gid); int lnum, width, cols; + if (utils::strmatch(group->names[gid], "\\s+")) { + if (fp) utils::logmesg(lmp, " skipping group {}...done", group->names[gid]); + return; + } if (fp) { utils::logmesg(lmp, " writing group {}...", group->names[gid]); From 88ccaeddc1a826b9f4e122b19120ac5da4fb8ccf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 06:58:26 -0400 Subject: [PATCH 225/258] always return initialized data when extracting per-type info --- src/REAXFF/pair_reaxff.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 99f7510a49..b9f4f6c838 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -694,24 +694,28 @@ void *PairReaxFF::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"chi") == 0 && chi) { + chi[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) chi[i] = api->system->reax_param.sbp[map[i]].chi; else chi[i] = 0.0; return (void *) chi; } if (strcmp(str,"eta") == 0 && eta) { + eta[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) eta[i] = api->system->reax_param.sbp[map[i]].eta; else eta[i] = 0.0; return (void *) eta; } if (strcmp(str,"gamma") == 0 && gamma) { + gamma[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) gamma[i] = api->system->reax_param.sbp[map[i]].gamma; else gamma[i] = 0.0; return (void *) gamma; } if (strcmp(str,"bcut_acks2") == 0 && bcut_acks2) { + bcut_acks2[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) bcut_acks2[i] = api->system->reax_param.sbp[map[i]].bcut_acks2; else bcut_acks2[i] = 0.0; From 5e72dc0d6bc9f1024f5aa8e2ed20f8f811c8f790 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 06:59:12 -0400 Subject: [PATCH 226/258] error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid --- src/REAXFF/fix_qeq_reaxff.cpp | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 2c3089b5e8..44dd74b9a7 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -205,6 +205,7 @@ int FixQEqReaxFF::setmask() void FixQEqReaxFF::pertype_parameters(char *arg) { + const int ntypes = atom->ntypes; if (utils::strmatch(arg,"^reaxff")) { reaxflag = 1; Pair *pair = force->pair_match("^reaxff",0); @@ -214,15 +215,20 @@ void FixQEqReaxFF::pertype_parameters(char *arg) chi = (double *) pair->extract("chi",tmp); eta = (double *) pair->extract("eta",tmp); gamma = (double *) pair->extract("gamma",tmp); - if (chi == nullptr || eta == nullptr || gamma == nullptr) - error->all(FLERR, "Fix qeq/reaxff could not extract params from pair reaxff"); + if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) + error->all(FLERR, "Fix qeq/reaxff could not extract all QEq parameters from pair reaxff"); + for (int i = 1; i <= ntypes; ++i) { + if ((chi[i] == 0.0) && (eta[i] == 0.0) && (gamma[i] == 0.0)) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", i); + } return; } else if (utils::strmatch(arg,"^reax/c")) { error->all(FLERR, "Fix qeq/reaxff keyword 'reax/c' is obsolete; please use 'reaxff'"); + } else { + error->all(FLERR, "Unknown fix qeq/reaxff keyword {}", arg); } reaxflag = 0; - const int ntypes = atom->ntypes; memory->create(chi,ntypes+1,"qeq/reaxff:chi"); memory->create(eta,ntypes+1,"qeq/reaxff:eta"); From 3d1f933e2117dc660a3e9db3fd23a5470619beaa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 07:05:29 -0400 Subject: [PATCH 227/258] port QEq parameter check from fix qeq/reaxff to fix qeq/shielded --- src/QEQ/fix_qeq_shielded.cpp | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 6987732048..99d5689808 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -70,14 +70,19 @@ void FixQEqShielded::init() void FixQEqShielded::extract_reax() { - Pair *pair = force->pair_match("^reax..", 0); - if (pair == nullptr) error->all(FLERR, "No pair reaxff for fix qeq/shielded"); + const int ntypes = atom->ntypes; + Pair *pair = force->pair_match("^reaxff", 0); + if (pair == nullptr) error->all(FLERR, "No reaxff pair style for fix qeq/shielded"); int tmp; chi = (double *) pair->extract("chi", tmp); eta = (double *) pair->extract("eta", tmp); gamma = (double *) pair->extract("gamma", tmp); - if (chi == nullptr || eta == nullptr || gamma == nullptr) - error->all(FLERR, "Fix qeq/shielded could not extract params from pair reaxff"); + if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) + error->all(FLERR, "Fix qeq/shielded could not extract all QEq parameters from pair reaxff"); + for (int i = 1; i <= ntypes; ++i) { + if ((chi[i] == 0.0) && (eta[i] == 0.0) && (gamma[i] == 0.0)) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", i); + } } // clang-format off From 41227e0e93fd8dcc31515a0db37d4ec1f5721df6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 08:35:18 -0400 Subject: [PATCH 228/258] apply param per type check only on atom types in fix group --- src/QEQ/fix_qeq_shielded.cpp | 37 ++++++++++++++++++++++++++--------- src/REAXFF/fix_qeq_reaxff.cpp | 20 ++++++++++++++----- 2 files changed, 43 insertions(+), 14 deletions(-) diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 99d5689808..2e653b9226 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -55,34 +55,53 @@ void FixQEqShielded::init() neighbor->add_request(this, NeighConst::REQ_FULL); - int ntypes = atom->ntypes; + const int ntypes = atom->ntypes; memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); init_shielding(); - int i; - for (i = 1; i <= ntypes; i++) { - if (gamma[i] == 0.0) error->all(FLERR, "Invalid param file for fix qeq/shielded"); + // check if valid parameters for all atom types in the fix group are provided + const int *type = atom->type; + const int *mask = atom->mask; + int tmp = 0, tmp_all = 0; + for (int i = 0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + if (gamma[type[i]] == 0.0) + tmp = type[i]; + } } + MPI_Allreduce(&tmp, &tmp_all, 1, MPI_INT, MPI_MAX, world); + if (tmp_all) + error->all(FLERR, "Invalid QEq parameters for atom type {} provided", tmp_all); } /* ---------------------------------------------------------------------- */ void FixQEqShielded::extract_reax() { - const int ntypes = atom->ntypes; + const int nlocal = atom->nlocal; + const int *mask = atom->mask; + const int *type = atom->type; + Pair *pair = force->pair_match("^reaxff", 0); if (pair == nullptr) error->all(FLERR, "No reaxff pair style for fix qeq/shielded"); - int tmp; + int tmp, tmp_all; chi = (double *) pair->extract("chi", tmp); eta = (double *) pair->extract("eta", tmp); gamma = (double *) pair->extract("gamma", tmp); if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) error->all(FLERR, "Fix qeq/shielded could not extract all QEq parameters from pair reaxff"); - for (int i = 1; i <= ntypes; ++i) { - if ((chi[i] == 0.0) && (eta[i] == 0.0) && (gamma[i] == 0.0)) - error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", i); + + tmp = tmp_all = 0; + for (int i = 0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + if ((chi[type[i]] == 0.0) && (eta[type[i]] == 0.0) && (gamma[type[i]] == 0.0)) + tmp = type[i]; + } } + MPI_Allreduce(&tmp, &tmp_all, 1, MPI_INT, MPI_MAX, world); + if (tmp_all) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", tmp_all); } // clang-format off diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 44dd74b9a7..e6d5315823 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -205,22 +205,31 @@ int FixQEqReaxFF::setmask() void FixQEqReaxFF::pertype_parameters(char *arg) { - const int ntypes = atom->ntypes; + const int nlocal = atom->nlocal; + const int *mask = atom->mask; + const int *type = atom->type; + if (utils::strmatch(arg,"^reaxff")) { reaxflag = 1; Pair *pair = force->pair_match("^reaxff",0); if (!pair) error->all(FLERR,"No reaxff pair style for fix qeq/reaxff"); - int tmp; + int tmp, tmp_all; chi = (double *) pair->extract("chi",tmp); eta = (double *) pair->extract("eta",tmp); gamma = (double *) pair->extract("gamma",tmp); if ((chi == nullptr) || (eta == nullptr) || (gamma == nullptr)) error->all(FLERR, "Fix qeq/reaxff could not extract all QEq parameters from pair reaxff"); - for (int i = 1; i <= ntypes; ++i) { - if ((chi[i] == 0.0) && (eta[i] == 0.0) && (gamma[i] == 0.0)) - error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", i); + tmp = tmp_all = 0; + for (int i = 0; i < nlocal; ++i) { + if (mask[i] & groupbit) { + if ((chi[type[i]] == 0.0) && (eta[type[i]] == 0.0) && (gamma[type[i]] == 0.0)) + tmp = type[i]; + } } + MPI_Allreduce(&tmp, &tmp_all, 1, MPI_INT, MPI_MAX, world); + if (tmp_all) + error->all(FLERR, "No QEq parameters for atom type {} provided by pair reaxff", tmp_all); return; } else if (utils::strmatch(arg,"^reax/c")) { error->all(FLERR, "Fix qeq/reaxff keyword 'reax/c' is obsolete; please use 'reaxff'"); @@ -230,6 +239,7 @@ void FixQEqReaxFF::pertype_parameters(char *arg) reaxflag = 0; + const int ntypes = atom->ntypes; memory->create(chi,ntypes+1,"qeq/reaxff:chi"); memory->create(eta,ntypes+1,"qeq/reaxff:eta"); memory->create(gamma,ntypes+1,"qeq/reaxff:gamma"); From 43cc8696ddb7e9655ec1d8fdc997a2477e0e6be5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 08:46:18 -0400 Subject: [PATCH 229/258] mention that verlet/split is not available for TIP4P --- doc/src/run_style.rst | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index d2e47c0884..a36e2bf666 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -327,10 +327,12 @@ Restrictions """""""""""" The *verlet/split* style can only be used if LAMMPS was built with the -REPLICA package. Correspondingly the *respa/omp* style is available +REPLICA package. Correspondingly the *respa/omp* style is available only if the OPENMP package was included. See the :doc:`Build package -` page for more info. It is not compatible with -kspace styles from the INTEL package. +` page for more info. + +Run style *verlet/split* It is not compatible with kspace styles from +the INTEL package and it is not compatible with any TIP4P styles. Whenever using rRESPA, the user should experiment with trade-offs in speed and accuracy for their system, and verify that they are From 740b206e7fbf9fb6de0e9d5c53c90c15ac13d843 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 18 Jun 2024 11:04:47 -0600 Subject: [PATCH 230/258] Tightened up the definitions of deltamu's and conc's --- doc/src/fix_sgcmc.rst | 31 +++++++++++++++---------------- 1 file changed, 15 insertions(+), 16 deletions(-) diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst index 6be5cd2e1a..a4a9249a6f 100644 --- a/doc/src/fix_sgcmc.rst +++ b/doc/src/fix_sgcmc.rst @@ -15,7 +15,7 @@ Syntax * every_nsteps = number of MD steps between MC cycles * swap_fraction = fraction of a full MC cycle carried out at each call (a value of 1.0 will perform as many trial moves as there are atoms) * temperature = temperature that enters Boltzmann factor in Metropolis criterion (usually the same as MD temperature) -* deltamu = chemical potential difference(s) (`N-1` values must be provided, with `N` being the number of elements) +* deltamu = `N-1` chemical potential differences :math:`\mu_1-\mu_2, \ldots, \mu_1-\mu_N` (`N` is the number of atom types) * Zero or more keyword/value pairs may be appended to fix definition line: .. parsed-literal:: @@ -23,7 +23,7 @@ Syntax keyword = *variance* or *randseed* or *window_moves* or *window_size* *variance* kappa conc1 [conc2] ... [concN] kappa = variance constraint parameter - conc1,conc2,... = target concentration(s) in the range 0.0-1.0 (*N-1* values must be provided, with *N* being the number of elements) + `c_2`, `c_3`,..., `c_N` = `N-1` target concentration fractions *randseed* N N = seed for pseudo random number generator *window_moves* N @@ -90,11 +90,10 @@ the simulation, e.g., to speed up equilibration at low temperatures. ------------ -The parameter *deltamu* is used to set the chemical potential difference -in the SGC MC algorithm (see Eq. 16 in :ref:`Sadigh1 `). By -convention it is the difference of the chemical potentials of elements -`B`, `C` ..., with respect to element A. When the simulation includes -`N` elements, `N-1` values must be specified. +The parameter *deltamu* is used to set the chemical potential differences +in the SGC MC algorithm (see Eq. 16 in :ref:`Sadigh1 `). +The `N-1` differences are defined as :math:`\mu_1-\mu_2, \ldots, \mu_1-\mu_N`, +where `N` is the number of atom types. ------------ @@ -104,12 +103,12 @@ the effective average constraint in the parallel VC-SGC MC algorithm (parameter :math:`\delta\mu_0` in Eq. (20) of :ref:`Sadigh1 `). The parameter *kappa* specifies the variance constraint (see Eqs. (20-21) in :ref:`Sadigh1 `). - -The parameter *conc* sets the target concentration (parameter -:math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `). The atomic -concentrations refer to components `B`, `C` ..., with `A` being set -automatically. When the simulation includes `N` elements, `N-1` -concentration values must be specified. +The parameter *conc* sets the `N-1` target atomic concentration +fractions (parameter :math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `) +:math:`0 \le c_2, \ldots, c_N \le 1`, with +:math:`c_1 = 1 - \Sigma_{i=2}^N c_i`. +When the simulation includes `N` atom types (elements), +`N-1` concentration values must be specified. ------------ @@ -143,10 +142,10 @@ components of the vector represent the following quantities: * 1 = The absolute number of accepted trial swaps during the last MC step * 2 = The absolute number of rejected trial swaps during the last MC step -* 3 = The current global concentration of species *A* (= number of atoms of type 1 / total number of atoms) -* 4 = The current global concentration of species *B* (= number of atoms of type 2 / total number of atoms) +* 3 = Current global concentration `c_1` (= number of atoms of type 1 / total number of atoms) +* 4 = Current global concentration `c_2` (= number of atoms of type 2 / total number of atoms) * ... -* N+2: The current global concentration of species *X* (= number of atoms of type *N* / total number of atoms) +* N+2: Current global concentration `c_N` (= number of atoms of type *N* / total number of atoms) The vector values calculated by this fix are "intensive". From d54f38ff629e2ca8b610af7d73ebaf5a75e35841 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 20:46:32 -0400 Subject: [PATCH 231/258] whitespace --- doc/src/fix_sgcmc.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst index a4a9249a6f..51ec572a47 100644 --- a/doc/src/fix_sgcmc.rst +++ b/doc/src/fix_sgcmc.rst @@ -105,7 +105,7 @@ the effective average constraint in the parallel VC-SGC MC algorithm (see Eqs. (20-21) in :ref:`Sadigh1 `). The parameter *conc* sets the `N-1` target atomic concentration fractions (parameter :math:`c_0` in Eqs. (20-21) of :ref:`Sadigh1 `) -:math:`0 \le c_2, \ldots, c_N \le 1`, with +:math:`0 \le c_2, \ldots, c_N \le 1`, with :math:`c_1 = 1 - \Sigma_{i=2}^N c_i`. When the simulation includes `N` atom types (elements), `N-1` concentration values must be specified. From 19a83135786765fecca1af73238bc359cfe29ac0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 21:13:14 -0400 Subject: [PATCH 232/258] switch proc_grid to procgrid with backward compatibility for PyLammps --- python/lammps/core.py | 2 +- python/lammps/pylammps.py | 2 +- src/library.cpp | 9 ++++----- unittest/python/python-commands.py | 4 ++-- 4 files changed, 8 insertions(+), 9 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 497d8efc20..8966a77440 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -891,7 +891,7 @@ class lammps(object): # set length of vector for items that are not a scalar vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3, 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3, - 'special_lj':4, 'special_coul':4, 'proc_grid':3 } + 'special_lj':4, 'special_coul':4, 'procgrid':3 } if name in vec_dict: veclen = vec_dict[name] elif name == 'respa_dt': diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 519b1e323c..96384255c2 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -796,7 +796,7 @@ class PyLammps(object): comm = {} comm['nprocs'] = self.lmp.extract_setting("world_size") comm['nthreads'] = self.lmp.extract_setting("nthreads") - comm['proc_grid'] = self.lmp.extract_global("proc_grid") + comm['proc_grid'] = comm['procgrid'] = self.lmp.extract_global("procgrid") idx = self.lmp.extract_setting("comm_style") comm['comm_style'] = ('brick', 'tiled')[idx] idx = self.lmp.extract_setting("comm_style") diff --git a/src/library.cpp b/src/library.cpp index 4fbfbe332b..71cf01eff2 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1407,7 +1407,7 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"proc_grid") == 0) return LAMMPS_INT; + if (strcmp(name,"procgrid") == 0) return LAMMPS_INT; if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; @@ -1626,7 +1626,7 @@ report the "native" data type. The following tables are provided: - double - 1 - triclinic tilt factor. See :doc:`Howto_triclinic`. - * - proc_grid + * - procgrid - int - 3 - processor count assigned to each dimension of 3d grid. See :doc:`processors`. @@ -1887,9 +1887,8 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy; if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz; if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz; - if ((lmp->comm->layout == Comm::LAYOUT_UNIFORM || - lmp->comm->layout == Comm::LAYOUT_NONUNIFORM) && - (strcmp(name,"proc_grid") == 0)) + if (((lmp->comm->layout == Comm::LAYOUT_UNIFORM) || + (lmp->comm->layout == Comm::LAYOUT_NONUNIFORM)) && (strcmp(name,"procgrid") == 0)) return (void *) &lmp->comm->procgrid; if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms; diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index c007cc8014..3a222dde5a 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -660,11 +660,11 @@ create_atoms 1 single & self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0]) # processor grid - self.assertEqual(self.lmp.extract_global("proc_grid"), [1,1,1]) + self.assertEqual(self.lmp.extract_global("procgrid"), [1,1,1]) self.lmp.command("comm_style tiled") self.lmp.command("run 0 post no") self.lmp.command("balance 0.1 rcb") - self.assertEqual(self.lmp.extract_global("proc_grid"), None) + self.assertEqual(self.lmp.extract_global("procgrid"), None) def test_create_atoms(self): self.lmp.command("boundary f p m") From 2a132dfe8fee25e36424c61dc5fdca2adca2fdb6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 21:13:33 -0400 Subject: [PATCH 233/258] add tests for PyLammps to check new exports --- unittest/python/python-pylammps.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/unittest/python/python-pylammps.py b/unittest/python/python-pylammps.py index 9e691b1b8c..3a7f0dc9cf 100644 --- a/unittest/python/python-pylammps.py +++ b/unittest/python/python-pylammps.py @@ -119,6 +119,10 @@ class PythonPyLammps(unittest.TestCase): self.assertEqual(self.pylmp.communication.comm_style,'brick') self.assertEqual(self.pylmp.communication.comm_layout,'uniform') self.assertEqual(self.pylmp.communication.nprocs,1) + self.assertEqual(self.pylmp.communication.nthreads,1) + self.assertEqual(self.pylmp.communication.procgrid,[1,1,1]) + self.assertEqual(self.pylmp.communication.proc_grid,[1,1,1]) + self.assertEqual(self.pylmp.communication.ghost_velocity,0) self.assertEqual(len(self.pylmp.computes),3) self.assertEqual(self.pylmp.computes[0]['name'], 'thermo_temp') self.assertEqual(self.pylmp.computes[0]['style'], 'temp') @@ -137,6 +141,11 @@ class PythonPyLammps(unittest.TestCase): self.assertEqual(self.pylmp.fixes[0]['group'], 'all') self.pylmp.group('none','empty') self.assertEqual(len(self.pylmp.groups),2) + self.pylmp.comm_style('tiled') + self.pylmp.mass('*',1.0) + self.pylmp.run('0','post','no') + self.pylmp.balance(0.1,'rcb') + self.assertEqual(self.pylmp.communication.procgrid,None) if __name__ == "__main__": unittest.main() From 71b38521c55c83a316eadb58edbc41318d87618c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 21:21:20 -0400 Subject: [PATCH 234/258] reformat and remove duplicate NP_MULTI_OLD flags --- src/OPENMP/npair_skip_omp.h | 40 +++++++++++++------------------------ 1 file changed, 14 insertions(+), 26 deletions(-) diff --git a/src/OPENMP/npair_skip_omp.h b/src/OPENMP/npair_skip_omp.h index cdacad3742..ddfdb9f055 100644 --- a/src/OPENMP/npair_skip_omp.h +++ b/src/OPENMP/npair_skip_omp.h @@ -19,74 +19,62 @@ NPairStyle(skip/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/respa/omp, NPairSkipRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/half/size/omp, NPairSkipSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/omp, NPairSkipSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/size/off2on/oneside/omp, NPairSkipSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI | NP_OMP); + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | + NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP); NPairStyle(skip/ghost/omp, NPairSkip, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST); NPairStyle(skip/trim/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/respa/omp, NPairSkipTrimRespa, - NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_RESPA | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/half/size/omp, NPairSkipTrimSize, - NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/omp, NPairSkipTrimSizeOff2on, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD | + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/size/off2on/oneside/omp, NPairSkipTrimSizeOff2onOneside, - NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | - NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); + NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | + NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP); NPairStyle(skip/trim/ghost/omp, NPairSkipTrim, - NP_SKIP | NP_HALF | NP_FULL | - NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | + NP_SKIP | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP | NP_GHOST); // clang-format off #endif From 83a024b26bfcb1655208138da90de3a8b8121227 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 18 Jun 2024 21:41:34 -0400 Subject: [PATCH 235/258] add force style test --- .../tests/mol-pair-dpd_coul_slater_long.yaml | 99 +++++++++++++++++++ 1 file changed, 99 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml diff --git a/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml new file mode 100644 index 0000000000..ea6e026fe2 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml @@ -0,0 +1,99 @@ +--- +lammps_version: 17 Apr 2024 +tags: +date_generated: Tue Jun 18 21:32:14 2024 +epsilon: 5e-13 +skip_tests: gpu intel kokkos_omp single +prerequisites: ! | + atom full + pair dpd/coul/slater/long + kspace ewald +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on + comm_modify vel yes + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +post_commands: ! "" +input_file: in.fourmol +pair_style: dpd/coul/slater/long 100.0 8.0 11223344 1.0 8.0 +pair_coeff: ! | + * * 0.4 4.0 yes + 1 1 0.4 4.0 yes + 2 2 0.1 2.0 no + 2 4 0.1 1.0 + 3 3 0.4 3.2 yes + 4 4 0.3 3.1 yes + 5 5 0.3 3.1 yes +extract: ! "" +natoms: 29 +init_vdwl: 50.81607024833933 +init_coul: 246.30486150616926 +init_stress: ! |2- + 3.8847917252197334e+01 6.0909421169945198e+01 1.3177337627459440e+01 -2.5125674673037557e-01 -2.6831071031318483e+01 -1.5576430133730318e+01 +init_forces: ! |2 + 1 1.7431218673076398e+00 -3.3508607597652662e-01 -2.4777022847678101e+00 + 2 4.3303449895107429e+00 -4.7270196423904629e+00 8.9179383719117788e-01 + 3 -3.0026241136767506e-01 1.4898682537669559e+00 -2.9373470062765152e+00 + 4 5.2673340332969785e+00 -4.7092409943919726e+00 -1.4235077704192447e+00 + 5 -6.8022719083087080e-01 5.7354131392205714e+00 -3.4748110565769061e+00 + 6 -3.8215670358728731e+00 2.7445299161598462e+00 -2.7043379570240411e+00 + 7 -3.3428118289029851e+00 2.6368994495618775e-01 4.1564102694578011e+00 + 8 -7.7861329310896457e+00 8.2082649420572917e-01 4.8567883896169803e+00 + 9 3.1057899939121918e+00 -3.9223414133714560e+00 8.4873882988538636e+00 + 10 -4.1521241974355734e+00 2.6307631121111197e-01 3.4593985187994503e+00 + 11 1.8308032335061764e+00 2.2688626790466668e+00 2.1488881927591183e-01 + 12 -3.8361154861853802e-01 9.7381188622448867e-01 -2.9002001998530074e+00 + 13 3.7110360694271507e+00 -6.0293319508894081e+00 -3.2353735026836565e+00 + 14 -7.1298424060686427e-01 2.4558730338472174e+00 -1.4114476204389881e+00 + 15 6.4421713828496296e-01 2.6560445474171779e+00 4.1805189129601663e+00 + 16 2.4609814411173456e+00 1.0005691236622609e+00 -1.3310794681660751e+00 + 17 4.3419008357709892e+00 3.5242769399360668e-01 -3.0595452598808506e+00 + 18 -8.6307586369950978e-02 8.2040370677288337e+00 -5.3929118878835798e+00 + 19 6.1879926571299937e-01 2.5540397129551908e+00 1.5642703712618800e+00 + 20 -3.0582098014826045e+00 -4.2726657137759743e+00 3.7804333126216734e+00 + 21 3.4138725239637657e+00 -2.8998556794986174e+00 -3.3216284249543198e+00 + 22 8.3753401659388671e-01 6.0848461632864803e-01 5.5206263511303710e-01 + 23 1.6137939864950199e+00 -1.9075657957633927e+00 -1.1740851854919403e+00 + 24 -9.2620994683392499e-01 -3.2450229700911435e+00 -8.0867271168075465e+00 + 25 -1.3940090389654722e+00 5.2843663545938764e+00 3.5772359574449069e+00 + 26 3.9218467465706744e-02 1.1015801783435457e+00 1.8824821245496248e+00 + 27 -2.4611420161719555e+00 -1.9453626284928394e+00 -3.3205056628962853e-01 + 28 1.4062959703817013e+00 -1.5914533664642678e+00 2.6909036096293515e+00 + 29 -6.2594440581983282e+00 -3.1925547225558533e+00 2.9681802507382837e+00 +run_vdwl: 50.80969849155796 +run_coul: 246.30257595743123 +run_stress: ! |2- + 2.5169432057277767e+01 1.3291837479686518e+02 7.8314082956801457e+01 1.4188397409481186e+00 4.7717966551748061e+00 -6.3215212489343497e-01 +run_forces: ! |2 + 1 -6.3863580151106092e-01 6.6929475226486339e+00 3.7704563748664892e+00 + 2 -4.3037556793948211e+00 9.5723509028532272e-02 -2.0030241717125286e+00 + 3 -1.2783833512172147e+00 1.7381921345191331e+00 -6.4662583653508925e+00 + 4 2.4827815076802873e+00 1.3730024199636431e-01 -2.0006851631917272e-01 + 5 4.7603332815631365e+00 -2.2528146831857900e+00 -3.4274535000597357e+00 + 6 -1.2817868583433294e+00 -5.9968609698691075e+00 -3.2762169423954415e+00 + 7 -6.6867815106826880e+00 -7.6943923258643654e-01 -2.6780134761760793e-01 + 8 -3.3343023480304996e+00 6.4339698400391008e+00 -6.4172530505932164e+00 + 9 -3.8353029345585190e+00 9.8394636146294001e+00 1.9174283216744969e+00 + 10 -2.7100348949081012e+00 1.4548533898989857e-01 -7.4888242419930628e-01 + 11 -3.5716272980494614e+00 -5.6333424874513238e-01 -1.7669409895579073e+00 + 12 8.7749889216756269e+00 -3.0182112894280873e+00 2.3328096163511405e+00 + 13 -7.1201394227081138e+00 8.5405234502858711e+00 4.5843737570467056e+00 + 14 -8.7413969567458588e-02 -3.7153733247848848e+00 -3.2874441379609167e+00 + 15 4.3120572612995609e+00 1.7256832039357071e+00 3.3428599179267393e-01 + 16 3.8021838909677803e+00 -1.3766365519719326e+01 2.2813835507927651e+00 + 17 4.9734505785815566e+00 -2.4146919042613795e+00 1.8287742974940246e+00 + 18 -1.7572559387593672e-03 3.8187261679342619e+00 -1.0584087358440382e+00 + 19 1.0838708527692988e+00 -6.6703633150528441e-01 -4.6973954164255893e-01 + 20 1.1923743451913014e+00 1.7419734493475330e+00 -3.6369159702300224e-01 + 21 2.3316248125417141e+00 -1.0849270685777668e+00 -3.2073997386907678e+00 + 22 2.6135216134985972e+00 -1.1025272637629011e+00 4.8873485142461329e-02 + 23 -1.2854577922712009e+00 -2.9253148869589518e+00 -4.6563146954583601e-01 + 24 -1.4021980080098731e-01 1.9672435672875048e+00 3.1379645935988041e+00 + 25 1.9085702323304496e+00 5.2270676739892066e+00 7.3556254244703823e+00 + 26 8.7357677171207004e-01 -1.1308292622526788e+00 -8.0741590972110988e-01 + 27 -1.1543680887940906e+00 -9.4513879574846338e-01 1.0062759048570287e+00 + 28 2.3730888896530073e+00 -1.9664779055036602e-01 1.0051483653476245e+00 + 29 -4.0524559526880868e+00 -7.5547871426945932e+00 4.6302307547994435e+00 +... From 0aff26705cfd5b72496e0c63b4c6f73414218c7d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 10:40:19 -0400 Subject: [PATCH 236/258] correct force style input --- .../force-styles/tests/mol-pair-dpd_coul_slater_long.yaml | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml index ea6e026fe2..e75defbf16 100644 --- a/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml +++ b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml @@ -12,10 +12,10 @@ pre_commands: ! | variable newton_pair delete variable newton_pair index on comm_modify vel yes +post_commands: ! | kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no -post_commands: ! "" input_file: in.fourmol pair_style: dpd/coul/slater/long 100.0 8.0 11223344 1.0 8.0 pair_coeff: ! | @@ -26,7 +26,11 @@ pair_coeff: ! | 3 3 0.4 3.2 yes 4 4 0.3 3.1 yes 5 5 0.3 3.1 yes -extract: ! "" +extract: ! | + cut_coul 0 + lamda 0 + a0 2 + gamma 2 natoms: 29 init_vdwl: 50.81607024833933 init_coul: 246.30486150616926 From 6ada6b7bf23e2e3459a05e73776f2c3825aa160b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 11:00:21 -0400 Subject: [PATCH 237/258] update example for dpd/coul/slater/long --- .../data.dpd_coul_slater_long | 779 ++++++++++++++++++ .../in.dpd_coul_slater_long | 68 +- .../log.19Jun24.dpd_coul_slater.g++.1 | 147 ++++ .../log.19Jun24.dpd_coul_slater.g++.4 | 147 ++++ 4 files changed, 1089 insertions(+), 52 deletions(-) create mode 100644 examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long create mode 100644 examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 create mode 100644 examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long new file mode 100644 index 0000000000..91ddddf4ec --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long @@ -0,0 +1,779 @@ +LAMMPS data file via write_data, version 17 Apr 2024, timestep = 1394, units = lj + +375 atoms +3 atom types + +0 5 xlo xhi +0 5 ylo yhi +0 5 zlo zhi + +Masses + +1 1 +2 1 +3 1 + +PairIJ Coeffs # dpd/coul/slater/long + +1 1 78 4.5 yes 1 +1 2 78 4.5 yes 1 +1 3 78 4.5 yes 1 +2 2 78 4.5 no 1 +2 3 78 4.5 no 1 +3 3 78 4.5 no 1 + +Atoms # full + +189 0 1 0 0.8621554018960034 1.5213257556560191 0.4064444607843129 0 1 0 +107 0 1 0 2.040249318291146 0.3862591116608294 1.8661957131854634 0 0 0 +253 0 1 0 3.511834308089607 0.7338273870464224 0.801173549802059 0 1 1 +163 0 1 0 2.303289649738226 0.6809493239075631 0.7383435796468727 0 1 0 +26 0 1 0 0.03534770106704549 1.4889933012536283 1.4815498922617432 0 0 0 +27 0 1 0 4.170525658289272 1.8438490221677797 2.1918634082517614 -1 0 0 +56 0 1 0 2.9501314702448633 2.322938987390429 0.6158870411938201 0 0 0 +167 0 1 0 1.948558457807243 0.1261294591496785 0.039492485708843984 0 1 0 +364 0 3 -1 4.538825953029656 0.2655458359259118 2.131668601530241 0 1 0 +61 0 1 0 4.645784299395809 0.3574274125207269 1.7056474795918568 -1 0 0 +222 0 1 0 4.41481966340897 2.262979887349817 1.1679075968940398 0 0 0 +332 0 2 1 3.853874714249102 0.1758912358513287 0.8799773810713412 0 1 0 +1 0 1 0 4.608301143657016 1.4090100132224024 1.218887039455649 -1 0 0 +319 0 2 1 3.732213186171727 0.981827023519373 2.3857377768158727 -1 0 0 +53 0 1 0 2.380311878254328 0.953677113042391 1.8268738776443192 0 0 0 +68 0 1 0 0.33279009298924916 1.0106375746131884 0.7038515854567269 0 0 0 +220 0 1 0 1.1094848303775686 2.378414106514282 1.4793246435196352 1 0 0 +44 0 1 0 0.12449238274832848 1.7475396894040345 0.5495194876290164 0 0 0 +55 0 1 0 0.1451415441609303 2.337329820574407 0.940744164662616 0 0 0 +362 0 3 -1 1.2987762452744613 1.8352325797868587 1.1809674941775483 0 0 0 +165 0 1 0 0.6610209400465688 2.22554349560855 1.971912177574677 0 0 0 +60 0 1 0 1.8643313870571518 0.6352678895179578 1.4416996493100478 0 0 0 +202 0 1 0 0.007896731087640774 1.5385720917803027 0.18965671583085075 0 1 0 +85 0 1 0 1.5630176980330266 1.1482985441214197 2.019916217302335 1 0 0 +73 0 1 0 0.5556133646182337 1.6170466333456652 2.101792903006452 0 0 0 +96 0 1 0 1.6611967219346682 0.07688637034882238 0.46572063062814617 0 0 1 +30 0 1 0 0.46644353751713447 1.8254820637852556 1.2380479793915407 1 0 0 +67 0 1 0 3.4270812515248483 2.350996339385886 1.77527952461483 0 0 0 +349 0 3 -1 1.7935506583370944 1.7235931740659332 0.4478371869612185 1 0 0 +132 0 1 0 4.951074988035153 1.5039089286454406 2.4219801232797398 -1 0 0 +328 0 2 1 0.8958492991096989 1.2809413147557527 1.0440931858570435 0 0 1 +161 0 1 0 4.798276598985588 0.9882558902185279 2.462987088497934 0 1 0 +185 0 1 0 0.6126520391294695 0.04940161418784647 0.6135262263024062 0 1 0 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-2.062895773562878 +323 0.17420566156018166 -0.8499393438675438 -0.22821645799213797 +335 -1.4047556653990858 0.2558049214304259 -0.20559797586706147 +270 -0.6321821769779428 -0.4192527616747393 -0.8336466516152516 +173 -1.454149943391539 -0.7091620301715705 0.1032726804162123 +2 -0.13160744352132697 -0.8530661810441926 -1.4081064081887786 +210 0.005780708280217166 -0.1314037001754253 -0.2650271980684433 +125 -0.09249384396894937 -1.1079543363063478 0.5855224371258938 +214 0.5201018860617912 1.5761782081656692 0.035238788848664875 +258 0.029258855657727026 0.9978609610551674 -0.14936661862149073 +93 1.3599706012850858 0.5138196159795498 -0.5479657931310508 +24 -0.36848780789234786 0.5502667846431184 -0.8219909931831206 +152 1.443106679308555 -1.5881504830897177 0.5251248932583428 +367 -0.8318296913109121 -1.0659118655536617 1.4652035277005255 +249 -0.7272493937720567 -1.0554246074355031 1.9106526180491246 +252 0.15824074140715003 1.3574893627297528 0.849299710142209 +227 -1.8919742394027095 0.35022746838873914 -0.8716265785931281 +120 -0.571575152303992 -1.2924338935753592 1.6398975078681308 +342 0.04170661506757478 -0.2554943852733288 1.2031995777997446 +370 -0.3474083481747786 -0.8268210706239789 0.11710668216712806 +283 0.34259631654561 -0.638600994930959 0.021713727624721322 +279 -2.1091380649692364 0.5683510572154551 -0.9091778578938636 +314 -0.43834173946024524 -1.6956466398316619 -1.741986521654538 +297 0.9805330343066516 1.9653989039948883 -0.06267823210622318 +341 0.6436707559323198 0.17740641651830055 0.7923601196148916 +312 -1.4662653378890305 0.8912504951091632 -3.2848373130153616 +373 -0.3818721621040007 1.1303100555115857 1.117083484179991 +91 -1.0354512700928402 0.7952901789933705 -1.3376868649958413 +260 -0.7142984506137289 0.4503083150384257 0.7493938136595016 +286 0.12497815933423412 -1.4185031297528174 -0.7147963619923647 +277 -0.04273979718334558 0.6681668442079539 -1.627755052910915 +162 0.6571166297602984 0.4444526727563672 1.4878784469904562 +148 0.3177520883327088 1.0855120103126268 -0.6584725796441712 +199 -1.2545559409413416 -0.5694770345954823 0.33932040400166985 +59 -0.6235113592986508 -0.2086994539745325 1.6873018374682558 +240 0.705376364763962 -0.6227531276788822 1.6071635134558022 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long index 27d7cd3167..bd405aad37 100644 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long @@ -10,15 +10,15 @@ variable cut_coul equal 2.0 # Initialize LAMMPS run for 3-d periodic #------------------------------------------------------------------------------- -units lj -boundary p p p # periodic at all axes -atom_style full +units lj +boundary p p p # periodic at all axes +atom_style full dimension 3 -bond_style none -angle_style none -dihedral_style none -improper_style none +bond_style none +angle_style none +dihedral_style none +improper_style none newton on comm_modify vel yes # store info of ghost atoms btw processors @@ -27,68 +27,32 @@ comm_modify vel yes # store info of ghost atoms btw processors # Box creation and configuration #------------------------------------------------------------------------------- -## Box definition -region box block 0 5 0 5 0 5 # 5x5x5 reduced dimensions -create_box 3 box # 3 species in the box - -# Random insertion of beads, number density of 3.0 -# Insert Water beads Type 1 -create_atoms 1 random 315 ${seed} box overlap 0.1 maxtry 5000 -# Insert Sodium beads Type 2 -create_atoms 2 random 30 ${seed} box overlap 0.1 maxtry 5000 -# Insert Chlorure beads Type 3 -create_atoms 3 random 30 ${seed} box overlap 0.1 maxtry 5000 - -# Define masses -mass 1 1.00000 -mass 2 1.00000 -mass 3 1.00000 - -# Define Charges -set type 1 charge 0.000 -set type 2 charge 1.000 -set type 3 charge -1.000 - -# Initiate velocities -velocity all create 1 35642 dist gaussian mom yes rot no - - # Define pair style and coefficients pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +read_data data.dpd_coul_slater_long + # Enable long range electrostatics solver -kspace_style pppm 5e-04 - -# Define interactions without coulombic interactions -pair_coeff 1 1*3 78.0 4.5 - -# Define interactions with coulombic interactions (both beads charged) -pair_coeff 2*3 2*3 78.0 4.5 yes +kspace_style pppm 1e-04 # Construct neighbors every steps neighbor 1.0 bin neigh_modify every 1 delay 0 check yes - -#------------------------------------------------------------------------------- -# Minimize -#------------------------------------------------------------------------------- - -minimize 1e-4 1e-4 1000 1000 - #------------------------------------------------------------------------------- # Run the simulation #------------------------------------------------------------------------------- -thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax thermo_modify norm no -thermo 100 +thermo 100 timestep 0.01 run_style verlet -fix 1 all nve +fix 1 all nve -run 5000 +run 1000 + +unfix 1 -unfix 1 \ No newline at end of file diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 new file mode 100644 index 0000000000..39c0ded481 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 @@ -0,0 +1,147 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 2 + +read_data data.dpd_coul_slater_long +Reading data file ... + orthogonal box = (0 0 0) to (5 5 5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 375 atoms + reading velocities ... + 375 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +# Enable long range electrostatics solver +kspace_style pppm 1e-04 + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 1.4828454 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 7.7240141e-05 + estimated relative force accuracy = 7.7240141e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 24389 8000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/coul/slater/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes + Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax + 0 0.9849949 69.271905 125 4673.0443 0 -30.365103 4642.6792 552.58214 646.76798 65.851035 + 100 1.0614027 69.794624 125 4659.0139 0 -31.906319 4627.1075 595.44692 612.94396 60.338653 + 200 0.9422517 68.721098 125 4687.8862 0 -33.81531 4654.0709 528.6032 620.25627 62.726994 + 300 0.8956649 69.323482 125 4721.0824 0 -33.854275 4687.2281 502.46801 670.22699 73.087908 + 400 0.99584547 69.670416 125 4713.9086 0 -30.783633 4683.125 558.66931 607.65881 59.224652 + 500 1.0565931 69.497816 125 4701.2584 0 -26.80545 4674.4529 592.74873 646.18907 71.398122 + 600 1.0071523 70.26222 125 4659.2061 0 -29.98909 4629.217 565.01243 630.00244 58.264115 + 700 1.0507355 67.920078 125 4695.255 0 -32.649209 4662.6058 589.46259 651.80459 70.573524 + 800 0.98561942 68.279591 125 4745.7603 0 -28.98491 4716.7754 552.9325 627.14371 67.196483 + 900 0.96470105 70.742864 125 4706.3605 0 -30.271633 4676.0889 541.19729 644.43036 79.474998 + 1000 1.0204819 70.164419 125 4654.6077 0 -27.797433 4626.8103 572.49035 624.19728 71.825307 +Loop time of 2.10153 on 1 procs for 1000 steps with 375 atoms + +Performance: 411128.483 tau/day, 475.843 timesteps/s, 178.441 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 56.05 +Bond | 6.507e-05 | 6.507e-05 | 6.507e-05 | 0.0 | 0.00 +Kspace | 0.74636 | 0.74636 | 0.74636 | 0.0 | 35.51 +Neigh | 0.12903 | 0.12903 | 0.12903 | 0.0 | 6.14 +Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 1.89 +Output | 0.00027587 | 0.00027587 | 0.00027587 | 0.0 | 0.01 +Modify | 0.0037596 | 0.0037596 | 0.0037596 | 0.0 | 0.18 +Other | | 0.004451 | | | 0.21 + +Nlocal: 375 ave 375 max 375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3613 ave 3613 max 3613 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 62354 ave 62354 max 62354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 62354 +Ave neighs/atom = 166.27733 +Ave special neighs/atom = 0 +Neighbor list builds = 65 +Dangerous builds = 0 + +unfix 1 + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 new file mode 100644 index 0000000000..445baac0f7 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 @@ -0,0 +1,147 @@ +LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 2 + +read_data data.dpd_coul_slater_long +Reading data file ... + orthogonal box = (0 0 0) to (5 5 5) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 375 atoms + reading velocities ... + 375 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +# Enable long range electrostatics solver +kspace_style pppm 1e-04 + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 1.4828454 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 7.7240141e-05 + estimated relative force accuracy = 7.7240141e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10469 2000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/coul/slater/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.208 | 7.208 | 7.209 Mbytes + Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax + 0 0.9849949 69.076433 125 4673.0443 0 -30.365103 4642.6792 552.58214 613.18374 70.700582 + 100 0.95374867 69.110009 125 4681.1097 0 -31.260804 4649.8489 535.053 629.95109 62.05418 + 200 1.0076152 69.824904 125 4670.7458 0 -28.382203 4642.3636 565.27213 656.8501 72.049813 + 300 1.0014752 69.666331 125 4696.454 0 -26.943577 4669.5105 561.8276 631.49861 74.737274 + 400 0.98863876 69.731774 125 4700.7552 0 -23.816077 4676.9391 554.62634 637.74742 68.928573 + 500 0.95782852 68.588075 125 4698.588 0 -29.249543 4669.3385 537.3418 646.31897 68.800569 + 600 0.97443232 70.864079 125 4674.8821 0 -26.415644 4648.4664 546.65653 606.50755 78.664429 + 700 0.98783988 68.908299 125 4692.5536 0 -28.092022 4664.4616 554.17817 638.98401 69.691814 + 800 0.98000145 69.83977 125 4706.6365 0 -29.648365 4676.9881 549.78082 626.84362 73.133934 + 900 1.0526251 69.466078 125 4671.9648 0 -30.941117 4641.0237 590.52269 618.1049 62.333546 + 1000 0.98340746 69.527121 125 4728.2894 0 -31.869907 4696.4195 551.69159 630.14208 61.392611 +Loop time of 0.928543 on 4 procs for 1000 steps with 375 atoms + +Performance: 930490.137 tau/day, 1076.956 timesteps/s, 403.859 katom-step/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.30761 | 0.34974 | 0.38864 | 4.9 | 37.67 +Bond | 8.4633e-05 | 9.0539e-05 | 9.9184e-05 | 0.0 | 0.01 +Kspace | 0.39038 | 0.42976 | 0.47215 | 4.4 | 46.28 +Neigh | 0.033986 | 0.035576 | 0.036791 | 0.5 | 3.83 +Comm | 0.10247 | 0.10324 | 0.10481 | 0.3 | 11.12 +Output | 0.00024145 | 0.00027404 | 0.00036867 | 0.0 | 0.03 +Modify | 0.0022402 | 0.0025068 | 0.0026343 | 0.3 | 0.27 +Other | | 0.007356 | | | 0.79 + +Nlocal: 93.75 ave 96 max 93 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 2289.75 ave 2317 max 2271 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Neighs: 15590.2 ave 16765 max 14540 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 62361 +Ave neighs/atom = 166.296 +Ave special neighs/atom = 0 +Neighbor list builds = 64 +Dangerous builds = 0 + +unfix 1 + +Total wall time: 0:00:00 From 45508baee50241c8d5dbf5bbbc69df0c46d66ed7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 11:08:31 -0400 Subject: [PATCH 238/258] major refactor for restart, data file handling. removal of dead code. --- lib/gpu/lal_dpd_coul_slater_long.cpp | 5 +- lib/gpu/lal_dpd_coul_slater_long.cu | 10 +-- lib/gpu/lal_dpd_coul_slater_long.h | 15 ++-- lib/gpu/lal_dpd_coul_slater_long_ext.cpp | 32 +++---- src/DPD-BASIC/pair_dpd_coul_slater_long.cpp | 93 +++++++-------------- src/DPD-BASIC/pair_dpd_coul_slater_long.h | 4 +- src/GPU/pair_dpd_coul_slater_long_gpu.cpp | 49 ++++++----- 7 files changed, 90 insertions(+), 118 deletions(-) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cpp b/lib/gpu/lal_dpd_coul_slater_long.cpp index cef2c594a1..aa2b73566c 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long.cpp @@ -47,8 +47,7 @@ int DPDCoulSlaterLongT::init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, - double **host_cut_slatersq, double **host_scale, - double *host_special_lj, + double **host_cut_slatersq, double *host_special_lj, const bool tstat_only, const int nlocal, const int nall, const int max_nbors, const int maxspecial, @@ -115,7 +114,7 @@ int DPDCoulSlaterLongT::init(const int ntypes, cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, - host_cut_dpdsq, host_scale, host_cut_slatersq); + host_cut_dpdsq,host_cut_slatersq); double special_sqrt[4]; special_sqrt[0] = sqrt(host_special_lj[0]); diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index 2c8f020c8d..d9679ccdfd 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -289,8 +289,8 @@ __kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_, // apply Slater electrostatic force if distance below Slater cutoff // and the two species have a slater coeff - // cutsq[mtype].w -> Coulombic squared cutoff - if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + // cutsq[mtype].z -> Coulombic squared cutoff + if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; numtyp grij = g_ewald * r; @@ -426,7 +426,7 @@ __kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_, int mtype=itype+jx.w; - /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = scale, cutsq.w = cut_slatersq + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = cut_slatersq if (rsq Coulombic squared cutoff - if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){ + // cutsq[mtype].z -> Coulombic squared cutoff + if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; numtyp grij = g_ewald * r; diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h index e8e413b26a..1870255998 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.h +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -37,13 +37,12 @@ class DPDCoulSlaterLong : public BaseDPD { * - -3 if there is an out of memory error * - -4 if the GPU library was not compiled for GPU * - -5 Double precision is not supported on card **/ - int init(const int ntypes, double **host_cutsq, double **host_a0, - double **host_gamma, double **host_sigma, - double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, - double **host_scale, double *host_special_lj, bool tstat_only, const int nlocal, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, const double gpu_split, FILE *screen, double *host_special_coul, - const double qqrd2e, const double g_ewald, const double lamda); + int init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, + double **host_cut_slatersq, double *host_special_lj, bool tstat_only, const int nlocal, + const int nall, const int max_nbors, const int maxspecial, const double cell_size, + const double gpu_split, FILE *screen, double *host_special_coul, const double qqrd2e, + const double g_ewald, const double lamda); /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ @@ -66,7 +65,7 @@ class DPDCoulSlaterLong : public BaseDPD { /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd UCL_D_Vec coeff; - /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = scale, cutsq.w = cut_slatersq + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.w = cut_slatersq UCL_D_Vec cutsq; /// Special LJ values diff --git a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp index 35350aca6d..ceed1b85be 100644 --- a/lib/gpu/lal_dpd_coul_slater_long_ext.cpp +++ b/lib/gpu/lal_dpd_coul_slater_long_ext.cpp @@ -27,12 +27,14 @@ static DPDCoulSlaterLong DPDCMF; // --------------------------------------------------------------------------- // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- -int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, - double **host_scale, double *special_lj, const int inum, - const int nall, const int max_nbors, const int maxspecial, const double cell_size, - int &gpu_mode, FILE *screen, double *host_special_coul, - const double qqrd2e, const double g_ewald, const double lamda) { +int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut_dpd, + double **host_cut_dpdsq, double **host_cut_slatersq, + double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double *host_special_coul, const double qqrd2e, + const double g_ewald, const double lamda) { DPDCMF.clear(); gpu_mode=DPDCMF.device->gpu_mode(); double gpu_split=DPDCMF.device->particle_split(); @@ -55,11 +57,10 @@ int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double int init_ok=0; if (world_me==0) - init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, - host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, - host_scale, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen, - host_special_coul,qqrd2e, g_ewald, lamda); + init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, + host_cut_dpdsq, host_cut_slatersq, special_lj, false, inum, nall, + max_nbors, maxspecial, cell_size, gpu_split, screen, host_special_coul, + qqrd2e, g_ewald, lamda); DPDCMF.device->world_barrier(); if (message) @@ -75,11 +76,10 @@ int dpd_coul_slater_long_gpu_init(const int ntypes, double **host_cutsq, double fflush(screen); } if (gpu_rank==i && world_me!=0) - init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, - host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, - host_scale, special_lj, false, inum, nall, max_nbors, - maxspecial, cell_size, gpu_split, screen, - host_special_coul,qqrd2e, g_ewald, lamda); + init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma, host_cut_dpd, + host_cut_dpdsq, host_cut_slatersq, special_lj, false, inum, nall, + max_nbors, maxspecial, cell_size, gpu_split, screen, host_special_coul, + qqrd2e, g_ewald, lamda); DPDCMF.device->serialize_init(); if (message) diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index 7e4d267045..c4af283a9e 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -41,12 +41,13 @@ static constexpr double EPSILON = 1.0e-10; /* ---------------------------------------------------------------------- */ -PairDPDCoulSlaterLong::PairDPDCoulSlaterLong(LAMMPS *lmp) : Pair(lmp) +PairDPDCoulSlaterLong::PairDPDCoulSlaterLong(LAMMPS *lmp) : + Pair(lmp), cut_dpd(nullptr), cut_dpdsq(nullptr), cut_slatersq(nullptr), + a0(nullptr), gamma(nullptr), sigma(nullptr), random(nullptr) { writedata = 1; ewaldflag = pppmflag = 1; - qdist = 0.0; - random = nullptr; + respa_enable = 0; } /* ---------------------------------------------------------------------- */ @@ -60,14 +61,12 @@ PairDPDCoulSlaterLong::~PairDPDCoulSlaterLong() memory->destroy(cutsq); memory->destroy(cut_dpd); memory->destroy(cut_dpdsq); - memory->destroy(cut_slater); memory->destroy(cut_slatersq); memory->destroy(cut); memory->destroy(a0); memory->destroy(gamma); memory->destroy(sigma); - memory->destroy(scale); } if (random) delete random; @@ -178,7 +177,7 @@ void PairDPDCoulSlaterLong::compute(int eflag, int vflag) t = 1.0 / (1.0 + EWALD_P*grij); erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); - prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; + prefactor = qqrd2e * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); forcecoul *= r2inv; @@ -227,12 +226,9 @@ void PairDPDCoulSlaterLong::allocate() setflag[i][j] = 0; memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(scale,n+1,n+1,"pair:scale"); - memory->create(cut,n+1,n+1,"pair:cut"); memory->create(cut_dpd,n+1,n+1,"pair:cut_dpd"); memory->create(cut_dpdsq,n+1,n+1,"pair:cut_dpdsq"); - memory->create(cut_slater,n+1,n+1,"pair:cut_slater"); memory->create(cut_slatersq,n+1,n+1,"pair:cut_slatersq"); memory->create(a0,n+1,n+1,"pair:a0"); memory->create(gamma,n+1,n+1,"pair:gamma"); @@ -256,9 +252,11 @@ void PairDPDCoulSlaterLong::settings(int narg, char **arg) seed = utils::inumeric(FLERR,arg[2],false,lmp); lamda = utils::numeric(FLERR,arg[3],false,lmp); cut_coul = utils::numeric(FLERR,arg[4],false,lmp); + // initialize Marsaglia RNG with processor-unique seed - if (seed <= 0) error->all(FLERR,"Illegal pair_style command"); + if (seed <= 0) + error->all(FLERR,"Invalid random seed {} for pair_style dpd/coul/slater/long command", seed); delete random; random = new RanMars(lmp,seed + comm->me); @@ -294,7 +292,7 @@ void PairDPDCoulSlaterLong::coeff(int narg, char **arg) if (narg > 4) { bool do_slater = utils::logical(FLERR,arg[4],false,lmp); - if (do_slater) cut_two = cut_coul+2.0*qdist; + if (do_slater) cut_two = cut_coul; } if (narg > 5) cut_one = utils::numeric(FLERR,arg[5],false,lmp); @@ -305,10 +303,9 @@ void PairDPDCoulSlaterLong::coeff(int narg, char **arg) a0[i][j] = a0_one; gamma[i][j] = gamma_one; cut_dpd[i][j] = cut_one; - cut_slater[i][j] = cut_two; + cut_slatersq[i][j] = cut_two * cut_two; cut[i][j] = MAX(cut_one, cut_two); setflag[i][j] = 1; - scale[i][j] = 1.0; count++; } } @@ -360,20 +357,16 @@ double PairDPDCoulSlaterLong::init_one(int i, int j) sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]); cut_dpdsq[i][j] = cut_dpd[i][j] * cut_dpd[i][j]; - cut_dpdsq[j][i] = cut_dpdsq[i][j]; - cut_slatersq[i][j] = cut_slater[i][j] * cut_slater[i][j]; - cut_slatersq[j][i] = cut_slatersq[i][j]; a0[j][i] = a0[i][j]; gamma[j][i] = gamma[i][j]; sigma[j][i] = sigma[i][j]; - scale[j][i] = scale[i][j]; cut_dpd[j][i] = cut_dpd[i][j]; - cut_slater[j][i] = cut_slater[i][j]; cut[j][i] = cut[i][j]; + cut_dpdsq[j][i] = cut_dpdsq[i][j]; + cut_slatersq[j][i] = cut_slatersq[i][j]; - //return cut[i][j]; - return MAX(cut_dpd[i][j], cut_slater[i][j]); + return MAX(cut_dpd[i][j], sqrt(cut_slatersq[i][j])); } /* ---------------------------------------------------------------------- @@ -385,7 +378,7 @@ void PairDPDCoulSlaterLong::write_restart(FILE *fp) write_restart_settings(fp); int i,j; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { @@ -393,12 +386,10 @@ void PairDPDCoulSlaterLong::write_restart(FILE *fp) fwrite(&gamma[i][j],sizeof(double),1,fp); fwrite(&cut[i][j],sizeof(double),1,fp); fwrite(&cut_dpd[i][j],sizeof(double),1,fp); - fwrite(&cut_dpdsq[i][j],sizeof(double),1,fp); - fwrite(&cut_slater[i][j],sizeof(double),1,fp); fwrite(&cut_slatersq[i][j],sizeof(double),1,fp); - fwrite(&scale[i][j],sizeof(double),1,fp); } } + } } /* ---------------------------------------------------------------------- @@ -413,7 +404,7 @@ void PairDPDCoulSlaterLong::read_restart(FILE *fp) int i,j; int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); @@ -422,18 +413,17 @@ void PairDPDCoulSlaterLong::read_restart(FILE *fp) utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &scale[i][j],sizeof(double),1,fp, nullptr, error); + utils::sfread(FLERR,&cut_dpd[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_slatersq[i][j],sizeof(double),1,fp,nullptr,error); } MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_dpd[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_dpdsq[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_slater[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_slatersq[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world); } } + } } /* ---------------------------------------------------------------------- @@ -445,14 +435,8 @@ void PairDPDCoulSlaterLong::write_restart_settings(FILE *fp) fwrite(&temperature,sizeof(double),1,fp); fwrite(&cut_global,sizeof(double),1,fp); fwrite(&seed,sizeof(int),1,fp); - fwrite(&mix_flag,sizeof(int),1,fp); - fwrite(&cut_coul,sizeof(double),1,fp); - fwrite(&cut_dpd,sizeof(double),1,fp); - fwrite(&cut_dpdsq,sizeof(double),1,fp); - fwrite(&cut_slater,sizeof(double),1,fp); - fwrite(&cut_slatersq,sizeof(double),1,fp); fwrite(&lamda,sizeof(double),1,fp); - fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); } /* ---------------------------------------------------------------------- @@ -465,22 +449,14 @@ void PairDPDCoulSlaterLong::read_restart_settings(FILE *fp) utils::sfread(FLERR,&temperature,sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); utils::sfread(FLERR,&seed,sizeof(int),1,fp,nullptr,error); - utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_coul,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_dpd,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_dpdsq,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_slater,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &cut_slatersq,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &lamda,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR, &offset_flag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&lamda,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,nullptr,error); } MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&seed,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); - MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world); - MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); // initialize Marsaglia RNG with processor-unique seed // same seed that pair_style command initially specified @@ -507,13 +483,14 @@ void PairDPDCoulSlaterLong::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g %g %g\n",i,j,a0[i][j],gamma[i][j],cut[i][j]); + fprintf(fp,"%d %d %g %g %s %g\n",i,j,a0[i][j],gamma[i][j], + (cut_slatersq[i][j] == 0.0) ? "yes" : "no", cut_dpd[i][j]); } /* ---------------------------------------------------------------------- */ double PairDPDCoulSlaterLong::single(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_dpd, double &fforce) + double factor_coul, double factor_dpd, double &fforce) { double r,rinv,wd,phi; double r2inv,grij,expm2,t,erfc,prefactor; @@ -557,17 +534,11 @@ double PairDPDCoulSlaterLong::single(int i, int j, int itype, int jtype, double void *PairDPDCoulSlaterLong::extract(const char *str, int &dim) { - if (strcmp(str,"cut_coul") == 0) { - dim = 0; - return (void *) &cut_coul; - } - if (strcmp(str,"lamda") == 0) { - dim = 0; - return (void *) &lamda; - } - if (strcmp(str,"scale") == 0) { - dim = 2; - return (void *) scale; - } + dim = 0; + if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; + if (strcmp(str,"lamda") == 0) return (void *) &lamda; + dim = 2; + if (strcmp(str,"a0") == 0) return (void *) a0; + if (strcmp(str,"gamma") == 0) return (void *) gamma; return nullptr; } diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.h b/src/DPD-BASIC/pair_dpd_coul_slater_long.h index 36558ccf24..c5fb975fbe 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.h +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.h @@ -47,15 +47,13 @@ class PairDPDCoulSlaterLong : public Pair { double special_sqrt[4]; int seed; double **cut; - double **cut_dpd, **cut_dpdsq; - double **cut_slater, **cut_slatersq; + double **cut_dpd, **cut_dpdsq, **cut_slatersq; double **a0, **gamma; double **sigma; class RanMars *random; double cut_coul, qdist; double lamda; double g_ewald; - double **scale; virtual void allocate(); }; diff --git a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp index 8591a894b3..1acd95b30c 100644 --- a/src/GPU/pair_dpd_coul_slater_long_gpu.cpp +++ b/src/GPU/pair_dpd_coul_slater_long_gpu.cpp @@ -39,26 +39,32 @@ using namespace EwaldConst; // External functions from cuda library for atom decomposition -int dpd_coul_slater_long_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, - double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq, - double **host_scale, double *special_lj, const int inum, - const int nall, const int max_nbors, const int maxspecial, const double cell_size, - int &gpu_mode, FILE *screen, double *host_special_coul, - const double qqrd2e, const double g_ewald, const double lamda); +int dpd_coul_slater_long_gpu_init(const int ntypes, double **cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut_dpd, + double **host_cut_dpdsq, double **host_cut_slatersq, + double *special_lj, const int inum, const int nall, + const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double *host_special_coul, const double qqrd2e, + const double g_ewald, const double lamda); void dpd_coul_slater_long_gpu_clear(); -int **dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, - int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, int **ilist, int **jnum, - const double cpu_time, bool &success, double **host_v, - const double dtinvsqrt, const int seed, const int timestep, double *boxlo, - double *prd); -void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, - int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, tagint *tag, double **host_v, - const double dtinvsqrt, const int seed, const int timestep, const int nlocal, - double *boxlo, double *prd); +int **dpd_coul_slater_long_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, double **host_v, const double dtinvsqrt, + const int seed, const int timestep, double *boxlo, + double *prd); +void dpd_coul_slater_long_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, + double **host_v, const double dtinvsqrt, const int seed, + const int timestep, const int nlocal, double *boxlo, + double *prd); void dpd_coul_slater_long_gpu_get_extra_data(double *host_q); @@ -316,8 +322,7 @@ void PairDPDCoulSlaterLongGPU::init_style() int mnf = 5e-2 * neighbor->oneatom; int success = dpd_coul_slater_long_gpu_init(atom->ntypes + 1, cutsq, a0, gamma, sigma, - cut_dpd, cut_dpdsq, cut_slatersq, scale, - force->special_lj, atom->nlocal, + cut_dpd, cut_dpdsq, cut_slatersq, force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode, screen, force->special_coul, force->qqrd2e, g_ewald, lamda); GPU_EXTRA::check_flag(success, error, world); @@ -444,7 +449,7 @@ void PairDPDCoulSlaterLongGPU::cpu_compute(int start, int inum, int eflag, int / t = 1.0 / (1.0 + EWALD_P*grij); erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda))); - prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r; + prefactor = qqrd2e * qtmp*q[j]/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term); if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term); forcecoul *= r2inv; From 80556214e424751bf801d73d137b3566792f1165 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 13:57:10 -0400 Subject: [PATCH 239/258] remove unused class member --- src/EXTRA-PAIR/pair_coul_slater_long.cpp | 3 +-- src/EXTRA-PAIR/pair_coul_slater_long.h | 4 +--- 2 files changed, 2 insertions(+), 5 deletions(-) diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp index 65906f73b5..09926f6533 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp +++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp @@ -39,7 +39,6 @@ using namespace EwaldConst; PairCoulSlaterLong::PairCoulSlaterLong(LAMMPS *lmp) : Pair(lmp) { ewaldflag = pppmflag = 1; - qdist = 0.0; } /* ---------------------------------------------------------------------- */ @@ -232,7 +231,7 @@ void PairCoulSlaterLong::init_style() double PairCoulSlaterLong::init_one(int i, int j) { scale[j][i] = scale[i][j]; - return cut_coul+2.0*qdist; + return cut_coul; } /* ---------------------------------------------------------------------- diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.h b/src/EXTRA-PAIR/pair_coul_slater_long.h index ef1742ece1..04e0bfe35b 100644 --- a/src/EXTRA-PAIR/pair_coul_slater_long.h +++ b/src/EXTRA-PAIR/pair_coul_slater_long.h @@ -41,9 +41,7 @@ class PairCoulSlaterLong : public Pair { void *extract(const char *, int &) override; protected: - double cut_coul, cut_coulsq, qdist; - double lamda; - double g_ewald; + double cut_coul, cut_coulsq, lamda, g_ewald; double **scale; virtual void allocate(); From ddec24308cb32da531d9d4859409ebac29813429 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 14:49:39 -0400 Subject: [PATCH 240/258] small docs and spelling corrections and updates --- doc/src/pair_dpd_coul_slater_long.rst | 6 ++++-- doc/src/run_style.rst | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 + 3 files changed, 6 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_dpd_coul_slater_long.rst b/doc/src/pair_dpd_coul_slater_long.rst index fde8aa7626..24e8a3b09f 100644 --- a/doc/src/pair_dpd_coul_slater_long.rst +++ b/doc/src/pair_dpd_coul_slater_long.rst @@ -37,13 +37,15 @@ Examples Description """"""""""" +.. versionadded:: TBD + Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics (DPD) following the exposition in :ref:`(Groot) ` with the addition of electrostatic interactions. The coulombic forces in mesoscopic models employ potentials without explicit excluded-volume interactions. The goal is to prevent artificial ionic pair formation by including a charge distribution in the Coulomb potential, following the formulation of -:ref:`(Melchor) `: +:ref:`(Melchor) `: The force on bead I due to bead J is given as a sum of 4 terms @@ -172,6 +174,6 @@ is_charged = no **(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). -.. _Melchor: +.. _Melchor1: **(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006). diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index a36e2bf666..c06cef4296 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -331,7 +331,7 @@ REPLICA package. Correspondingly the *respa/omp* style is available only if the OPENMP package was included. See the :doc:`Build package ` page for more info. -Run style *verlet/split* It is not compatible with kspace styles from +Run style *verlet/split* is not compatible with kspace styles from the INTEL package and it is not compatible with any TIP4P styles. Whenever using rRESPA, the user should experiment with trade-offs in diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 536c7f7ae3..b189e16953 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2962,6 +2962,7 @@ Priya proc Proc procs +proggrid progguide Prony ps From 8d69bd77eff5aa9269ec02c9e7b63cc417811567 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 18:25:35 -0400 Subject: [PATCH 241/258] don't throw an error when reading QEq parameters from file --- src/REAXFF/fix_qeq_reaxff.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index e6d5315823..7e935fd6cd 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -233,6 +233,8 @@ void FixQEqReaxFF::pertype_parameters(char *arg) return; } else if (utils::strmatch(arg,"^reax/c")) { error->all(FLERR, "Fix qeq/reaxff keyword 'reax/c' is obsolete; please use 'reaxff'"); + } else if (platform::file_is_readable(arg)) { + ; // arg is readable file. will read below } else { error->all(FLERR, "Unknown fix qeq/reaxff keyword {}", arg); } From c8dc135b8ffefe8df79520a0c8a0b7bdabbe813c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 09:22:32 -0400 Subject: [PATCH 242/258] update according to "include-what-you-use" principles --- src/CG-DNA/constants_oxdna.cpp | 2 ++ src/CG-DNA/constants_oxdna.h | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/CG-DNA/constants_oxdna.cpp b/src/CG-DNA/constants_oxdna.cpp index 0c5ff27149..fa7364cb85 100644 --- a/src/CG-DNA/constants_oxdna.cpp +++ b/src/CG-DNA/constants_oxdna.cpp @@ -17,6 +17,8 @@ #include "constants_oxdna.h" +#include "update.h" + namespace LAMMPS_NS { ConstantsOxdna::ConstantsOxdna(class LAMMPS *lmp) : Pointers(lmp) diff --git a/src/CG-DNA/constants_oxdna.h b/src/CG-DNA/constants_oxdna.h index 69defbc0ea..3ebcc47aff 100644 --- a/src/CG-DNA/constants_oxdna.h +++ b/src/CG-DNA/constants_oxdna.h @@ -14,7 +14,7 @@ #ifndef CONSTANTS_OXDNA_H #define CONSTANTS_OXDNA_H -#include "update.h" +#include "pointers.h" namespace LAMMPS_NS { From 001ac67b3b2b0c10458df1fa2db3cc02f11f6720 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 09:23:32 -0400 Subject: [PATCH 243/258] apply clang-format --- src/CG-DNA/constants_oxdna.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/CG-DNA/constants_oxdna.cpp b/src/CG-DNA/constants_oxdna.cpp index fa7364cb85..3de3b9e57a 100644 --- a/src/CG-DNA/constants_oxdna.cpp +++ b/src/CG-DNA/constants_oxdna.cpp @@ -38,8 +38,8 @@ double ConstantsOxdna::d_cb = +0.4; // oxDNA 2 parameters double ConstantsOxdna::d_cs_x = -0.34; double ConstantsOxdna::d_cs_y = +0.3408; -double ConstantsOxdna::lambda_dh_one_prefactor = +0.3616455075438555; // = C1 -double ConstantsOxdna::qeff_dh_pf_one_prefactor = +0.08173808693529228; // = C2 +double ConstantsOxdna::lambda_dh_one_prefactor = +0.3616455075438555; // = C1 +double ConstantsOxdna::qeff_dh_pf_one_prefactor = +0.08173808693529228; // = C2 // oxRNA 2 parameters double ConstantsOxdna::d_cs_z = +0.2; double ConstantsOxdna::d_cst_x_3p = +0.4; @@ -57,8 +57,8 @@ void ConstantsOxdna::set_real_units() // oxDNA 2 parameters in real units d_cs_x = -2.89612; d_cs_y = +2.9029344; - lambda_dh_one_prefactor = +0.05624154892; // = C1 * 8.518 * sqrt(k_B/4.142e-20) - qeff_dh_pf_one_prefactor = +4.15079634587587; // = C2 * 5.961689060210325 * 8.518 + lambda_dh_one_prefactor = +0.05624154892; // = C1 * 8.518 * sqrt(k_B/4.142e-20) + qeff_dh_pf_one_prefactor = +4.15079634587587; // = C2 * 5.961689060210325 * 8.518 // oxRNA 2 parameters in real units // d_cs_x = -3.4072 = d_cs for RNA d_cs_z = +1.7036; From 00d7aa935ff843fdc1a4df256574c0dda995ee8f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 09:39:21 -0400 Subject: [PATCH 244/258] follow LAMMPS programming style more closely, silence compiler warnings --- src/CG-DNA/bond_oxdna_fene.cpp | 6 ++++-- src/CG-DNA/pair_oxdna2_coaxstk.cpp | 6 ++++-- src/CG-DNA/pair_oxdna2_dh.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_coaxstk.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_excv.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_hbond.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_stk.cpp | 6 ++++-- src/CG-DNA/pair_oxdna_xstk.cpp | 6 ++++-- src/CG-DNA/pair_oxrna2_stk.cpp | 6 ++++-- src/CG-DNA/pair_oxrna2_xstk.cpp | 6 ++++-- 10 files changed, 40 insertions(+), 20 deletions(-) diff --git a/src/CG-DNA/bond_oxdna_fene.cpp b/src/CG-DNA/bond_oxdna_fene.cpp index 623963e925..f5edee9a05 100644 --- a/src/CG-DNA/bond_oxdna_fene.cpp +++ b/src/CG-DNA/bond_oxdna_fene.cpp @@ -338,7 +338,7 @@ void BondOxdnaFene::coeff(int narg, char **arg) char * line; std::string iloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -354,7 +354,9 @@ void BondOxdnaFene::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || potential_name != "fene") error->one(FLERR, "No corresponding fene potential found in file {} for bond type {}", arg[1], arg[0]); + if ((iloc != arg[0]) || (potential_name != "fene")) + error->one(FLERR, "No corresponding fene potential found in file {} for bond type {}", + arg[1], arg[0]); } MPI_Bcast(&k_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna2_coaxstk.cpp b/src/CG-DNA/pair_oxdna2_coaxstk.cpp index bf8c8e545a..a0f7c9e7e5 100644 --- a/src/CG-DNA/pair_oxdna2_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna2_coaxstk.cpp @@ -618,7 +618,7 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -656,7 +656,9 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "coaxstk") error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "coaxstk")) + error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index 1073eab844..f0bdf195c1 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -312,7 +312,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -326,7 +326,9 @@ void PairOxdna2Dh::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA2 potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "dh") error->one(FLERR, "No corresponding dh potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "dh")) + error->one(FLERR, "No corresponding dh potential found in file {} for pair type {} {}", + arg[4], arg[0], arg[1]); } MPI_Bcast(&qeff_dh_one, 1, MPI_DOUBLE, 0, world); } else qeff_dh_one = utils::numeric(FLERR,arg[4],false,lmp); // else, it is effective charge diff --git a/src/CG-DNA/pair_oxdna_coaxstk.cpp b/src/CG-DNA/pair_oxdna_coaxstk.cpp index 3b955a7db4..d00e9fedf8 100644 --- a/src/CG-DNA/pair_oxdna_coaxstk.cpp +++ b/src/CG-DNA/pair_oxdna_coaxstk.cpp @@ -755,7 +755,7 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -795,7 +795,9 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "coaxstk") error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "coaxstk")) + error->one(FLERR, "No corresponding coaxstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&k_cxst_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp index 0b8452a12b..3e92512f4d 100644 --- a/src/CG-DNA/pair_oxdna_excv.cpp +++ b/src/CG-DNA/pair_oxdna_excv.cpp @@ -543,7 +543,7 @@ void PairOxdnaExcv::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -572,7 +572,9 @@ void PairOxdnaExcv::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "excv") error->one(FLERR, "No corresponding excv potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "excv")) + error->one(FLERR, "No corresponding excv potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&epsilon_ss_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_hbond.cpp b/src/CG-DNA/pair_oxdna_hbond.cpp index 0f7db91300..ba82aeef83 100644 --- a/src/CG-DNA/pair_oxdna_hbond.cpp +++ b/src/CG-DNA/pair_oxdna_hbond.cpp @@ -710,7 +710,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -755,7 +755,9 @@ void PairOxdnaHbond::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "hbond") error->one(FLERR, "No corresponding hbond potential found in file {} for pair type {} {}", arg[3], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "hbond")) + error->one(FLERR, "No corresponding hbond potential found in file {} for pair type {} {}", + arg[3], arg[0], arg[1]); } MPI_Bcast(&epsilon_hb_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_stk.cpp b/src/CG-DNA/pair_oxdna_stk.cpp index d7f85cb274..301782d212 100644 --- a/src/CG-DNA/pair_oxdna_stk.cpp +++ b/src/CG-DNA/pair_oxdna_stk.cpp @@ -841,7 +841,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -875,7 +875,9 @@ void PairOxdnaStk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "stk") error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "stk")) + error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", + arg[4], arg[0], arg[1]); } MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxdna_xstk.cpp b/src/CG-DNA/pair_oxdna_xstk.cpp index a634433fb1..646c0f7216 100644 --- a/src/CG-DNA/pair_oxdna_xstk.cpp +++ b/src/CG-DNA/pair_oxdna_xstk.cpp @@ -700,7 +700,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -743,7 +743,9 @@ void PairOxdnaXstk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "xstk") error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "xstk")) + error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxrna2_stk.cpp b/src/CG-DNA/pair_oxrna2_stk.cpp index 630b8f3c5b..423235b46a 100644 --- a/src/CG-DNA/pair_oxrna2_stk.cpp +++ b/src/CG-DNA/pair_oxrna2_stk.cpp @@ -918,7 +918,7 @@ void PairOxrna2Stk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -957,7 +957,9 @@ void PairOxrna2Stk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "stk") error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", arg[4], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "stk")) + error->one(FLERR, "No corresponding stk potential found in file {} for pair type {} {}", + arg[4], arg[0], arg[1]); } MPI_Bcast(&a_st_one, 1, MPI_DOUBLE, 0, world); diff --git a/src/CG-DNA/pair_oxrna2_xstk.cpp b/src/CG-DNA/pair_oxrna2_xstk.cpp index 7c551f4e67..ee7ca141f8 100644 --- a/src/CG-DNA/pair_oxrna2_xstk.cpp +++ b/src/CG-DNA/pair_oxrna2_xstk.cpp @@ -643,7 +643,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) char * line; std::string iloc, jloc, potential_name; - while(line = reader.next_line()) { + while ((line = reader.next_line())) { try { ValueTokenizer values(line); iloc = values.next_string(); @@ -682,7 +682,9 @@ void PairOxrna2Xstk::coeff(int narg, char **arg) error->one(FLERR, "Problem parsing oxDNA potential file: {}", e.what()); } } - if (iloc != arg[0] || jloc != arg[1] || potential_name != "xstk") error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", arg[2], arg[0], arg[1]); + if ((iloc != arg[0]) || (jloc != arg[1]) || (potential_name != "xstk")) + error->one(FLERR, "No corresponding xstk potential found in file {} for pair type {} {}", + arg[2], arg[0], arg[1]); } MPI_Bcast(&k_xst_one, 1, MPI_DOUBLE, 0, world); From 734fdf4a461d32932692dc5b7dda517e9a46da46 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 14:33:26 -0400 Subject: [PATCH 245/258] rename CG-DNA potential files --- doc/src/bond_oxdna.rst | 100 +++++----- doc/src/pair_oxdna.rst | 161 +++++++++------- doc/src/pair_oxdna2.rst | 170 ++++++++++------- doc/src/pair_oxrna2.rst | 180 +++++++++++------- .../lj_units/oxDNA/potential_file/in.duplex1 | 16 +- .../oxDNA/potential_file/oxdna_lj.cgdna | 1 + .../lj_units/oxDNA2/potential_file/in.duplex1 | 24 +-- .../oxDNA2/potential_file/oxdna2_lj.cgdna | 1 + .../lj_units/oxRNA2/potential_file/in.duplex2 | 26 +-- .../oxRNA2/potential_file/oxrna2_lj.cgdna | 1 + .../oxDNA/potential_file/in.duplex1 | 22 +-- .../oxDNA/potential_file/oxdna_real.cgdna | 1 + .../oxDNA2/potential_file/in.duplex1 | 24 +-- .../oxDNA2/potential_file/oxdna2_real.cgdna | 1 + .../oxRNA2/potential_file/in.duplex2 | 26 +-- .../oxRNA2/potential_file/oxrna2_real.cgdna | 1 + potentials/README | 1 + potentials/{oxdna2.lj => oxdna2_lj.cgdna} | 0 potentials/{oxdna2.real => oxdna2_real.cgdna} | 0 potentials/{oxdna.lj => oxdna_lj.cgdna} | 0 potentials/{oxdna.real => oxdna_real.cgdna} | 0 potentials/{oxrna2.lj => oxrna2_lj.cgdna} | 0 potentials/{oxrna2.real => oxrna2_real.cgdna} | 0 purge-workflows.py | 22 +++ src/CG-DNA/pair_oxdna2_dh.cpp | 2 +- 25 files changed, 461 insertions(+), 319 deletions(-) create mode 120000 examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna create mode 120000 examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna rename potentials/{oxdna2.lj => oxdna2_lj.cgdna} (100%) rename potentials/{oxdna2.real => oxdna2_real.cgdna} (100%) rename potentials/{oxdna.lj => oxdna_lj.cgdna} (100%) rename potentials/{oxdna.real => oxdna_real.cgdna} (100%) rename potentials/{oxrna2.lj => oxrna2_lj.cgdna} (100%) rename potentials/{oxrna2.real => oxrna2_real.cgdna} (100%) create mode 100644 purge-workflows.py diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index c6c11ba095..f395634b0b 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -38,7 +38,7 @@ Examples bond_coeff * 2.0 0.25 0.76107 bond_style oxdna/fene - bond_coeff * oxdna.lj + bond_coeff * oxdna_lj.cgdna # Real units bond_style oxdna/fene @@ -51,14 +51,17 @@ Examples bond_coeff * 11.92337812042065 2.1295 6.482800913 bond_style oxrna2/fene - bond_coeff * oxrna2.real + bond_coeff * oxrna2_real.cgdna .. note:: - The coefficients in the above examples have to be kept fixed and cannot - be changed without reparameterizing the entire model. They are provided in forms - compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name - of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. + + The coefficients in the above examples have to be kept fixed and + cannot be changed without reparameterizing the entire model. They are + provided in forms compatible with both *units lj* and *units real* + (see documentation of :doc:`units `). These can also be read + from a potential file with correct unit style by specifying the name + of the file. Several potential files for each unit style are included + in the ``potentials`` directory of the LAMMPS distribution. Description """"""""""" @@ -70,15 +73,14 @@ The *oxdna/fene*, *oxdna2/fene*, and *oxrna2/fene* bond styles use the potential E = - \frac{\epsilon}{2} \ln \left[ 1 - \left(\frac{r-r_0}{\Delta}\right)^2\right] to define a modified finite extensible nonlinear elastic (FENE) -potential :ref:`(Ouldridge) ` to model the connectivity of the -phosphate backbone in the oxDNA/oxRNA force field for coarse-grained +potential :ref:`(Ouldridge) ` to model the connectivity of +the phosphate backbone in the oxDNA/oxRNA force field for coarse-grained modelling of DNA/RNA. The following coefficients must be defined for the bond type via the :doc:`bond_coeff ` command as given in the above example, or -in the data file or restart files read by the -:doc:`read_data ` or :doc:`read_restart ` -commands: +in the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands: * :math:`\epsilon` (energy) * :math:`\Delta` (distance) @@ -86,39 +88,40 @@ commands: .. note:: - The oxDNA bond style has to be used together with the - corresponding oxDNA pair styles for excluded volume interaction - *oxdna/excv* , stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and - coaxial stacking interaction *oxdna/coaxstk* as well as - hydrogen-bonding interaction *oxdna/hbond* (see also documentation of - :doc:`pair_style oxdna/excv `). For the oxDNA2 - :ref:`(Snodin) ` bond style the analogous pair styles - *oxdna2/excv* , *oxdna2/stk* , *oxdna2/xstk* , *oxdna2/coaxstk* , - *oxdna2/hbond* and an additional Debye-Hueckel pair style - *oxdna2/dh* have to be defined. The same applies to the oxRNA2 - :ref:`(Sulc1) ` styles. + The oxDNA bond style has to be used together with the corresponding + oxDNA pair styles for excluded volume interaction *oxdna/excv* , + stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and coaxial + stacking interaction *oxdna/coaxstk* as well as hydrogen-bonding + interaction *oxdna/hbond* (see also documentation of :doc:`pair_style + oxdna/excv `). For the oxDNA2 :ref:`(Snodin) ` + bond style the analogous pair styles *oxdna2/excv* , *oxdna2/stk* , + *oxdna2/xstk* , *oxdna2/coaxstk* , *oxdna2/hbond* and an additional + Debye-Hueckel pair style *oxdna2/dh* have to be defined. The same + applies to the oxRNA2 :ref:`(Sulc1) ` styles. .. note:: - This bond style has to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - the bond topology in the data file. The first (second) atom in a bond definition - is understood to point towards the 3'-end (5'-end) of the strand. + This bond style has to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through the bond topology in + the data file. The first (second) atom in a bond definition is + understood to point towards the 3'-end (5'-end) of the strand. .. warning:: - If data files are produced with :doc:`write_data `, then the - :doc:`newton ` command should be set to *newton on* or *newton off on*. - Otherwise the data files will not have the same 3'-to-5' polarity as the - initial data file. This limitation does not apply to binary restart files - produced with :doc:`write_restart `. + If data files are produced with :doc:`write_data `, then + the :doc:`newton ` command should be set to *newton on* or + *newton off on*. Otherwise the data files will not have the same + 3'-to-5' polarity as the initial data file. This limitation does not + apply to binary restart files produced with :doc:`write_restart + `. Example input and data files for DNA and RNA duplexes can be found in -examples/PACKAGES/cgdna/examples/oxDNA/ , /oxDNA2/ and /oxRNA2/. A simple python -setup tool which creates single straight or helical DNA strands, DNA/RNA -duplexes or arrays of DNA/RNA duplexes can be found in -examples/PACKAGES/cgdna/util/. +``examples/PACKAGES/cgdna/examples/oxDNA/`, `.../oxDNA2/`` and +``.../oxRNA2/``. A simple python setup tool which creates single +straight or helical DNA strands, DNA/RNA duplexes or arrays of DNA/RNA +duplexes can be found in ``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses this implementation. An updated documentation that contains general information @@ -138,22 +141,33 @@ and for sequence-specific hydrogen-bonding and stacking interactions Potential file reading """""""""""""""""""""" -For each style oxdna, oxdna2 and oxrna2, the first parameter argument can be a filename, and if it is, no further arguments should be supplied. Therefore the following command: +For each style oxdna, oxdna2 and oxrna2, the first parameter argument +can be a filename, and if it is, no further arguments should be +supplied. Therefore the following command: .. code-block:: LAMMPS bond_style oxdna/fene - bond_coeff * oxdna.lj + bond_coeff * oxdna_lj.cgdna -will be interpreted as a request to read the (FENE) potential :ref:`(Ouldridge) ` parameters from the file with the given name. -The file can define multiple potential parameters for both bonded and pair interactions, but for the above bonded interactions there must exist in the file a line of the form: +will be interpreted as a request to read the (FENE) potential +:ref:`(Ouldridge) ` parameters from the file with the given +name. The file can define multiple potential parameters for both bonded +and pair interactions, but for the above bonded interactions there must +exist in the file a line of the form: .. code-block:: LAMMPS * fene epsilon delta r0 -There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +There are sample potential files for each unit style in the +``potentials`` directory of the LAMMPS distribution. The potential file +unit system must align with the units defined via the :doc:`units +` command. For conversion between different *LJ* and *real* unit +systems for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool +assumes similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. ---------- diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index f5dc0fd94e..6d78bc531b 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -60,13 +60,13 @@ Examples pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk - pair_coeff * * oxdna/excv oxdna.lj - pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna.lj - pair_coeff * * oxdna/hbond seqav oxdna.lj - pair_coeff 1 4 oxdna/hbond seqav oxdna.lj - pair_coeff 2 3 oxdna/hbond seqav oxdna.lj - pair_coeff * * oxdna/xstk oxdna.lj - pair_coeff * * oxdna/coaxstk oxdna.lj + pair_coeff * * oxdna/excv oxdna_lj.cgdna + pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna_lj.cgdna + pair_coeff * * oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 2 3 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff * * oxdna/xstk oxdna_lj.cgdna + pair_coeff * * oxdna/coaxstk oxdna_lj.cgdna # Real units pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk @@ -79,68 +79,85 @@ Examples pair_coeff * * oxdna/coaxstk 3.77965257404268 3.4072 5.1108 1.87396 4.94044 2.0 2.541592654 0.65 1.3 0.0 0.8 0.9 0.0 0.95 0.9 0.0 0.95 2.0 -0.65 2.0 -0.65 pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk - pair_coeff * * oxdna/excv oxdna.real - pair_coeff * * oxdna/stk seqav 300.0 8.01727944817084 0.005279604 oxdna.real - pair_coeff * * oxdna/hbond seqav oxdna.real - pair_coeff 1 4 oxdna/hbond seqav oxdna.real - pair_coeff 2 3 oxdna/hbond seqav oxdna.real - pair_coeff * * oxdna/xstk oxdna.real - pair_coeff * * oxdna/coaxstk oxdna.real + pair_coeff * * oxdna/excv oxdna_real.cgdna + pair_coeff * * oxdna/stk seqav 300.0 8.01727944817084 0.005279604 oxdna_real.cgdna + pair_coeff * * oxdna/hbond seqav oxdna_real.cgdna + pair_coeff 1 4 oxdna/hbond seqav oxdna_real.cgdna + pair_coeff 2 3 oxdna/hbond seqav oxdna_real.cgdna + pair_coeff * * oxdna/xstk oxdna_real.cgdna + pair_coeff * * oxdna/coaxstk oxdna_real.cgdna .. note:: - The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. + The coefficients in the above examples are provided in forms + compatible with both *units lj* and *units real* (see documentation + of :doc:`units `). These can also be read from a potential + file with correct unit style by specifying the name of the + file. Several potential files for each unit style are included in the + ``potentials`` directory of the LAMMPS distribution. Description """"""""""" -The *oxdna* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the -excluded volume interaction *oxdna/excv*, the stacking *oxdna/stk*, cross-stacking *oxdna/xstk* -and coaxial stacking interaction *oxdna/coaxstk* as well -as the hydrogen-bonding interaction *oxdna/hbond* between complementary pairs of nucleotides on -opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using -more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. -This prevents the hybridization of in principle complementary bases within Ntypes/4 bases -up and down along the backbone. +The *oxdna* pair styles compute the pairwise-additive parts of the oxDNA +force field for coarse-grained modelling of DNA. The effective +interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxdna/excv*, the stacking *oxdna/stk*, +cross-stacking *oxdna/xstk* and coaxial stacking interaction +*oxdna/coaxstk* as well as the hydrogen-bonding interaction +*oxdna/hbond* between complementary pairs of nucleotides on opposite +strands. Average sequence or sequence-dependent stacking and +base-pairing strengths are supported :ref:`(Sulc) `. Quasi-unique +base-pairing between nucleotides can be achieved by using more +complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, +13-16 and 14-15, etc. This prevents the hybridization of in principle +complementary bases within Ntypes/4 bases up and down along the +backbone. -The exact functional form of the pair styles is rather complex. -The individual potentials consist of products of modulation factors, -which themselves are constructed from a number of more basic potentials -(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Ouldridge-DPhil) ` and :ref:`(Ouldridge) ` -for a detailed description of the oxDNA force field. +The exact functional form of the pair styles is rather complex. The +individual potentials consist of products of modulation factors, which +themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic +smoothing and modulation terms. We refer to :ref:`(Ouldridge-DPhil) +` and :ref:`(Ouldridge) ` for a detailed +description of the oxDNA force field. .. note:: - These pair styles have to be used together with the related oxDNA bond style - *oxdna/fene* for the connectivity of the phosphate backbone (see also documentation of - :doc:`bond_style oxdna/fene `). Most of the coefficients - in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 and corresponding *real unit* equivalents in the above examples) - and the first coefficient after *oxdna/hbond* (seq=seqdep in the above example). - When using a Langevin thermostat, e.g. through :doc:`fix langevin ` - or :doc:`fix nve/dotc/langevin ` - the temperature coefficients have to be matched to the one used in the fix. + These pair styles have to be used together with the related oxDNA + bond style *oxdna/fene* for the connectivity of the phosphate + backbone (see also documentation of :doc:`bond_style oxdna/fene + `). Most of the coefficients in the above example have to + be kept fixed and cannot be changed without reparameterizing the + entire model. Exceptions are the first four coefficients after + *oxdna/stk* (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 and + corresponding *real unit* equivalents in the above examples) and the + first coefficient after *oxdna/hbond* (seq=seqdep in the above + example). When using a Langevin thermostat, e.g. through :doc:`fix + langevin ` or :doc:`fix nve/dotc/langevin + ` the temperature coefficients have to be + matched to the one used in the fix. .. note:: - These pair styles have to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - the bond topology in the data file. The first (second) atom in a bond definition - is understood to point towards the 3'-end (5'-end) of the strand. + These pair styles have to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through the bond topology in + the data file. The first (second) atom in a bond definition is + understood to point towards the 3'-end (5'-end) of the strand. -Example input and data files for DNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ and /oxDNA2/. -A simple python setup tool which creates single straight or helical DNA strands, -DNA duplexes or arrays of DNA duplexes can be found in examples/PACKAGES/cgdna/util/. +Example input and data files for DNA duplexes can be found in +``examples/PACKAGES/cgdna/examples/oxDNA/`` and ``.../oxDNA2/``. A +simple python setup tool which creates single straight or helical DNA +strands, DNA duplexes or arrays of DNA duplexes can be found in +``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. An updated documentation that contains general information -on the model, its implementation and performance as well as the structure of -the data and input file can be found `here `_. +this implementation. An updated documentation that contains general +information on the model, its implementation and performance as well as +the structure of the data and input file can be found `here +`_. Please cite also the relevant oxDNA publications :ref:`(Ouldridge) `, @@ -152,35 +169,51 @@ and :ref:`(Sulc) `. Potential file reading """""""""""""""""""""" -For each pair style above the first non-modifiable argument can be a filename, and if it is, no further arguments should be supplied. Therefore the following command: +For each pair style above the first non-modifiable argument can be a +filename, and if it is, no further arguments should be +supplied. Therefore the following command: .. code-block:: LAMMPS - pair_coeff 1 4 oxdna/hbond seqav oxdna.lj + pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: +will be interpreted as a request to read the corresponding hydrogen +bonding potential parameters from the file with the given name. The file +can define multiple potential parameters for both bonded and pair +interactions, but for the example pair interaction above there must +exist in the file a line of the form: .. code-block:: LAMMPS 1 4 hbond -If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: +If potential customization is required, the potential file reading can +be mixed with the manual specification of the potential parameters. For +example, the following command: .. code-block:: LAMMPS pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk - pair_coeff * * oxdna/excv oxdna.lj + pair_coeff * * oxdna/excv oxdna_lj.cgdna pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 - pair_coeff * * oxdna/hbond seqav oxdna.lj - pair_coeff 1 4 oxdna/hbond seqav oxdna.lj - pair_coeff 2 3 oxdna/hbond seqav oxdna.lj - pair_coeff * * oxdna/xstk oxdna.lj + pair_coeff * * oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff 2 3 oxdna/hbond seqav oxdna_lj.cgdna + pair_coeff * * oxdna/xstk oxdna_lj.cgdna pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 -will read the stacking and coaxial stacking potential parameters from the manual specification and all others from the potential file *oxdna.lj*. +will read the stacking and coaxial stacking potential parameters from +the manual specification and all others from the potential file +*oxdna_lj.cgdna*. -There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +There are sample potential files for each unit style in the +``potentials`` directory of the LAMMPS distribution. The potential file +unit system must align with the units defined via the :doc:`units +` command. For conversion between different *LJ* and *real* unit +systems for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool +assumes similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. ---------- diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 1c7bd2ae8f..c91f991a71 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -69,14 +69,14 @@ Examples pair_coeff * * oxdna2/dh 0.1 0.5 0.815 pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh - pair_coeff * * oxdna2/excv oxdna2.lj - pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj - pair_coeff * * oxdna2/hbond seqdep oxdna2.lj - pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj - pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj - pair_coeff * * oxdna2/xstk oxdna2.lj - pair_coeff * * oxdna2/coaxstk oxdna2.lj - pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2.lj + pair_coeff * * oxdna2/excv oxdna2_lj.cgdna + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2_lj.cgdna + pair_coeff * * oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff * * oxdna2/xstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/coaxstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2_lj.cgdna # Real units pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -90,69 +90,88 @@ Examples pair_coeff * * oxdna2/dh 300.0 0.5 0.815 pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh - pair_coeff * * oxdna2/excv oxdna2.real - pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 oxdna2.real - pair_coeff * * oxdna2/hbond seqdep oxdna2.real - pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.real - pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.real - pair_coeff * * oxdna2/xstk oxdna2.real - pair_coeff * * oxdna2/coaxstk oxdna2.real - pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2.real + pair_coeff * * oxdna2/excv oxdna2_real.cgdna + pair_coeff * * oxdna2/stk seqdep 300.0 8.06199211612242 0.005309213 oxdna2_real.cgdna + pair_coeff * * oxdna2/hbond seqdep oxdna2_real.cgdna + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_real.cgdna + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_real.cgdna + pair_coeff * * oxdna2/xstk oxdna2_real.cgdna + pair_coeff * * oxdna2/coaxstk oxdna2_real.cgdna + pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2_real.cgdna .. note:: - The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. + The coefficients in the above examples are provided in forms + compatible with both *units lj* and *units real* (see documentation + of :doc:`units `). These can also be read from a potential + file with correct unit style by specifying the name of the + file. Several potential files for each unit style are included in the + ``potentials`` directory of the LAMMPS distribution. Description """"""""""" -The *oxdna2* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the -excluded volume interaction *oxdna2/excv*, the stacking *oxdna2/stk*, cross-stacking *oxdna2/xstk* -and coaxial stacking interaction *oxdna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxdna2/dh* -as well as the hydrogen-bonding interaction *oxdna2/hbond* between complementary pairs of nucleotides on -opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using -more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. -This prevents the hybridization of in principle complementary bases within Ntypes/4 bases +The *oxdna2* pair styles compute the pairwise-additive parts of the +oxDNA force field for coarse-grained modelling of DNA. The effective +interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxdna2/excv*, the stacking *oxdna2/stk*, +cross-stacking *oxdna2/xstk* and coaxial stacking interaction +*oxdna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxdna2/dh* as +well as the hydrogen-bonding interaction *oxdna2/hbond* between +complementary pairs of nucleotides on opposite strands. Average sequence +or sequence-dependent stacking and base-pairing strengths are supported +:ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can +be achieved by using more complementary pairs of atom types like 5-8 and +6-7, 9-12 and 10-11, 13-16 and 14-15, etc. This prevents the +hybridization of in principle complementary bases within Ntypes/4 bases up and down along the backbone. -The exact functional form of the pair styles is rather complex. -The individual potentials consist of products of modulation factors, -which themselves are constructed from a number of more basic potentials -(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` -and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 force field. +The exact functional form of the pair styles is rather complex. The +individual potentials consist of products of modulation factors, which +themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic +smoothing and modulation terms. We refer to :ref:`(Snodin) ` +and the original oxDNA publications :ref:`(Ouldridge-DPhil) +` and :ref:`(Ouldridge) ` for a detailed +description of the oxDNA2 force field. .. note:: - These pair styles have to be used together with the related oxDNA2 bond style - *oxdna2/fene* for the connectivity of the phosphate backbone (see also documentation of - :doc:`bond_style oxdna2/fene `). Most of the coefficients - in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 and corresponding *real unit* equivalents in the above examples). - the first coefficient after *oxdna2/hbond* (seq=seqdep in the above example) and the three coefficients - after *oxdna2/dh* (T=0.1, rhos=0.5, qeff=0.815 in the above example). When using a Langevin thermostat - e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` - the temperature coefficients have to be matched to the one used in the fix. + These pair styles have to be used together with the related oxDNA2 + bond style *oxdna2/fene* for the connectivity of the phosphate + backbone (see also documentation of :doc:`bond_style oxdna2/fene + `). Most of the coefficients in the above example have to + be kept fixed and cannot be changed without reparameterizing the + entire model. Exceptions are the first four coefficients after + *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 and + corresponding *real unit* equivalents in the above examples). the + first coefficient after *oxdna2/hbond* (seq=seqdep in the above + example) and the three coefficients after *oxdna2/dh* (T=0.1, + rhos=0.5, qeff=0.815 in the above example). When using a Langevin + thermostat e.g. through :doc:`fix langevin ` or + :doc:`fix nve/dotc/langevin ` the temperature + coefficients have to be matched to the one used in the fix. .. note:: - These pair styles have to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - the bond topology in the data file. The first (second) atom in a bond definition - is understood to point towards the 3'-end (5'-end) of the strand. + These pair styles have to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through the bond topology in + the data file. The first (second) atom in a bond definition is + understood to point towards the 3'-end (5'-end) of the strand. -Example input and data files for DNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ and /oxDNA2/. -A simple python setup tool which creates single straight or helical DNA strands, -DNA duplexes or arrays of DNA duplexes can be found in examples/PACKAGES/cgdna/util/. +Example input and data files for DNA duplexes can be found in +``examples/PACKAGES/cgdna/examples/oxDNA/`` and ``.../oxDNA2/``. A +simple python setup tool which creates single straight or helical DNA +strands, DNA duplexes or arrays of DNA duplexes can be found in +``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. An updated documentation that contains general information -on the model, its implementation and performance as well as the structure of -the data and input file can be found `here `_. +this implementation. An updated documentation that contains general +information on the model, its implementation and performance as well as +the structure of the data and input file can be found `here +`_. Please cite also the relevant oxDNA2 publications :ref:`(Snodin) ` and :ref:`(Sulc) `. @@ -162,38 +181,53 @@ Please cite also the relevant oxDNA2 publications Potential file reading """""""""""""""""""""" -For each pair style above the first non-modifiable argument can be a filename (with exception of Debye-Hueckel, for which the effective charge argument can be a filename), and if it is, no further arguments should be supplied. -Therefore the following command: +For each pair style above the first non-modifiable argument can be a +filename (with exception of Debye-Hueckel, for which the effective +charge argument can be a filename), and if it is, no further arguments +should be supplied. Therefore the following command: .. code-block:: LAMMPS - pair_coeff 1 4 oxdna2/hbond seqdep oxdna.real + pair_coeff 1 4 oxdna2/hbond seqdep oxdna_real.cgdna -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. -The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: +will be interpreted as a request to read the corresponding hydrogen +bonding potential parameters from the file with the given name. The +file can define multiple potential parameters for both bonded and pair +interactions, but for the example pair interaction above there must +exist in the file a line of the form: .. code-block:: LAMMPS 1 4 hbond -If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: +If potential customization is required, the potential file reading can +be mixed with the manual specification of the potential parameters. For +example, the following command: .. code-block:: LAMMPS pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 - pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj - pair_coeff * * oxdna2/hbond seqdep oxdna2.lj - pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj - pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj - pair_coeff * * oxdna2/xstk oxdna2.lj - pair_coeff * * oxdna2/coaxstk oxdna2.lj + pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2_lj.cgdna + pair_coeff * * oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_lj.cgdna + pair_coeff * * oxdna2/xstk oxdna2_lj.cgdna + pair_coeff * * oxdna2/coaxstk oxdna2_lj.cgdna pair_coeff * * oxdna2/dh 0.1 0.5 0.815 -will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxdna2.lj*. +will read the excluded volume and Debye-Hueckel effective charge *qeff* +parameters from the manual specification and all others from the +potential file *oxdna2_lj.cgdna*. -There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +There are sample potential files for each unit style in the ``potentials`` +directory of the LAMMPS distribution. The potential file unit system +must align with the units defined via the :doc:`units ` +command. For conversion between different *LJ* and *real* unit systems +for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool assumes +similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. ---------- diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 60bbbd6fef..6fd99bc33d 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -70,15 +70,15 @@ Examples pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh - pair_coeff * * oxrna2/excv oxrna2.lj - pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj - pair_coeff * * oxrna2/hbond seqdep oxrna2.lj - pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj - pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj - pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj - pair_coeff * * oxrna2/xstk oxrna2.lj - pair_coeff * * oxrna2/coaxstk oxrna2.lj - pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2.lj + pair_coeff * * oxrna2/excv oxrna2_lj.cgdna + pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2_lj.cgdna + pair_coeff * * oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff * * oxrna2/xstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/coaxstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2_lj.cgdna # Real units pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh @@ -93,112 +93,144 @@ Examples pair_coeff * * oxrna2/dh 300.0 0.5 1.02455 pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh - pair_coeff * * oxrna2/excv oxrna2.real - pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2.real - pair_coeff * * oxrna2/hbond seqdep oxrna2.real - pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.real - pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.real - pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.real - pair_coeff * * oxrna2/xstk oxrna2.real - pair_coeff * * oxrna2/coaxstk oxrna2.real - pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2.real + pair_coeff * * oxrna2/excv oxrna2_real.cgdna + pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2_real.cgdna + pair_coeff * * oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_real.cgdna + pair_coeff * * oxrna2/xstk oxrna2_real.cgdna + pair_coeff * * oxrna2/coaxstk oxrna2_real.cgdna + pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2_real.cgdna .. note:: - The coefficients in the above examples are provided in forms compatible with both *units lj* and *units real* (see documentation of :doc:`units `). - These can also be read from a potential file with correct unit style by specifying the name of the file. Several potential files for each unit style are included in the /potentials/ directory of the LAMMPS distribution. + The coefficients in the above examples are provided in forms + compatible with both *units lj* and *units real* (see documentation + of :doc:`units `). These can also be read from a potential + file with correct unit style by specifying the name of the + file. Several potential files for each unit style are included in the + ``potentials`` directory of the LAMMPS distribution. Description """"""""""" -The *oxrna2* pair styles compute the pairwise-additive parts of the oxDNA force field -for coarse-grained modelling of RNA. The effective interaction between the nucleotides consists of potentials for the -excluded volume interaction *oxrna2/excv*, the stacking *oxrna2/stk*, cross-stacking *oxrna2/xstk* -and coaxial stacking interaction *oxrna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxrna2/dh* -as well as the hydrogen-bonding interaction *oxrna2/hbond* between complementary pairs of nucleotides on -opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc2) `. Quasi-unique base-pairing between nucleotides can be achieved by using -more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. -This prevents the hybridization of in principle complementary bases within Ntypes/4 bases +The *oxrna2* pair styles compute the pairwise-additive parts of the +oxDNA force field for coarse-grained modelling of RNA. The effective +interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxrna2/excv*, the stacking *oxrna2/stk*, +cross-stacking *oxrna2/xstk* and coaxial stacking interaction +*oxrna2/coaxstk*, electrostatic Debye-Hueckel interaction *oxrna2/dh* as +well as the hydrogen-bonding interaction *oxrna2/hbond* between +complementary pairs of nucleotides on opposite strands. Average sequence +or sequence-dependent stacking and base-pairing strengths are supported +:ref:`(Sulc2) `. Quasi-unique base-pairing between nucleotides +can be achieved by using more complementary pairs of atom types like 5-8 +and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. This prevents the +hybridization of in principle complementary bases within Ntypes/4 bases up and down along the backbone. -The exact functional form of the pair styles is rather complex. -The individual potentials consist of products of modulation factors, -which themselves are constructed from a number of more basic potentials -(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Sulc1) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` -and :ref:`(Ouldridge) ` for a detailed description of the oxRNA2 force field. +The exact functional form of the pair styles is rather complex. The +individual potentials consist of products of modulation factors, which +themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic +smoothing and modulation terms. We refer to :ref:`(Sulc1) ` and +the original oxDNA publications :ref:`(Ouldridge-DPhil) +` and :ref:`(Ouldridge) ` for a detailed +description of the oxRNA2 force field. .. note:: - These pair styles have to be used together with the related oxDNA2 bond style - *oxrna2/fene* for the connectivity of the phosphate backbone (see also documentation of - :doc:`bond_style oxrna2/fene `). Most of the coefficients - in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. - Exceptions are the first four coefficients after *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 and corresponding *real unit* equivalents in the above examples), - the first coefficient after *oxrna2/hbond* (seq=seqdep in the above example) and the three coefficients - after *oxrna2/dh* (T=0.1, rhos=0.5, qeff=1.02455 in the above example). When using a Langevin thermostat - e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` - the temperature coefficients have to be matched to the one used in the fix. + These pair styles have to be used together with the related oxDNA2 + bond style *oxrna2/fene* for the connectivity of the phosphate + backbone (see also documentation of :doc:`bond_style oxrna2/fene + `). Most of the coefficients in the above example have to + be kept fixed and cannot be changed without reparameterizing the + entire model. Exceptions are the first four coefficients after + *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 and + corresponding *real unit* equivalents in the above examples), the + first coefficient after *oxrna2/hbond* (seq=seqdep in the above + example) and the three coefficients after *oxrna2/dh* (T=0.1, + rhos=0.5, qeff=1.02455 in the above example). When using a Langevin + thermostat e.g. through :doc:`fix langevin ` or + :doc:`fix nve/dotc/langevin ` the temperature + coefficients have to be matched to the one used in the fix. .. note:: - These pair styles have to be used with the *atom_style hybrid bond ellipsoid oxdna* - (see documentation of :doc:`atom_style `). The *atom_style oxdna* - stores the 3'-to-5' polarity of the nucleotide strand, which is set through - the bond topology in the data file. The first (second) atom in a bond definition - is understood to point towards the 3'-end (5'-end) of the strand. + These pair styles have to be used with the *atom_style hybrid bond + ellipsoid oxdna* (see documentation of :doc:`atom_style + `). The *atom_style oxdna* stores the 3'-to-5' polarity + of the nucleotide strand, which is set through the bond topology in + the data file. The first (second) atom in a bond definition is + understood to point towards the 3'-end (5'-end) of the strand. -Example input and data files for DNA duplexes can be found in examples/PACKAGES/cgdna/examples/oxDNA/ and /oxDNA2/. -A simple python setup tool which creates single straight or helical DNA strands, -DNA duplexes or arrays of DNA duplexes can be found in examples/PACKAGES/cgdna/util/. +Example input and data files for DNA duplexes can be found in +``examples/PACKAGES/cgdna/examples/oxDNA/`` and ``.../oxDNA2/``. A simple python +setup tool which creates single straight or helical DNA strands, DNA +duplexes or arrays of DNA duplexes can be found in +``examples/PACKAGES/cgdna/util/``. Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. The article contains general information -on the model, its implementation and performance as well as the structure of -the data and input file. The preprint version of the article can be found -`here `_. -Please cite also the relevant oxRNA2 publications -:ref:`(Sulc1) ` and :ref:`(Sulc2) `. +this implementation. The article contains general information on the +model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be +found `here `_. Please cite also the relevant oxRNA2 +publications :ref:`(Sulc1) ` and :ref:`(Sulc2) `. ---------- Potential file reading """""""""""""""""""""" -For each pair style above the first non-modifiable argument can be a filename (with exception of Debye-Hueckel, for which the effective charge argument can be a filename), and if it is, no further arguments should be supplied. -Therefore the following command: +For each pair style above the first non-modifiable argument can be a +filename (with exception of Debye-Hueckel, for which the effective +charge argument can be a filename), and if it is, no further arguments +should be supplied. Therefore the following command: .. code-block:: LAMMPS - pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna -will be interpreted as a request to read the corresponding hydrogen bonding potential parameters from the file with the given name. -The file can define multiple potential parameters for both bonded and pair interactions, but for the example pair interaction above there must exist in the file a line of the form: +will be interpreted as a request to read the corresponding hydrogen +bonding potential parameters from the file with the given name. The +file can define multiple potential parameters for both bonded and pair +interactions, but for the example pair interaction above there must +exist in the file a line of the form: .. code-block:: LAMMPS 3 4 hbond -If potential customization is required, the potential file reading can be mixed with the manual specification of the potential parameters. For example, the following command: +If potential customization is required, the potential file reading can +be mixed with the manual specification of the potential parameters. For +example, the following command: .. code-block:: LAMMPS pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 - pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj - pair_coeff * * oxrna2/hbond seqdep oxrna2.lj - pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj - pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj - pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj - pair_coeff * * oxrna2/xstk oxrna2.lj - pair_coeff * * oxrna2/coaxstk oxrna2.lj + pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2_lj.cgdna + pair_coeff * * oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna + pair_coeff * * oxrna2/xstk oxrna2_lj.cgdna + pair_coeff * * oxrna2/coaxstk oxrna2_lj.cgdna pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 -will read the excluded volume and Debye-Hueckel effective charge *qeff* parameters from the manual specification and all others from the potential file *oxrna2.lj*. +will read the excluded volume and Debye-Hueckel effective charge *qeff* +parameters from the manual specification and all others from the +potential file *oxrna2_lj.cgdna*. -There are sample potential files for each unit style in the /potentials/ directory of the LAMMPS distribution. The potential file unit system must align with -the units defined via the :doc:`units ` command. For conversion between different *LJ* and *real* unit systems for oxDNA, the python tool *lj2real.py* located in the examples/PACKAGES/cgdna/util/ directory can be used. This tool assumes similar file structure to the examples found in examples/PACKAGES/cgdna/examples/. +There are sample potential files for each unit style in the +``potentials`` directory of the LAMMPS distribution. The potential file +unit system must align with the units defined via the :doc:`units +` command. For conversion between different *LJ* and *real* unit +systems for oxDNA, the python tool *lj2real.py* located in the +``examples/PACKAGES/cgdna/util/`` directory can be used. This tool +assumes similar file structure to the examples found in +``examples/PACKAGES/cgdna/examples/``. ---------- diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 index c58c69e94e..64d3cd0adf 100644 --- a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/in.duplex1 @@ -26,18 +26,18 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene -bond_coeff * oxdna.lj +bond_coeff * oxdna_lj.cgdna special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv oxdna.lj -pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna.lj -pair_coeff * * oxdna/hbond seqav oxdna.lj -pair_coeff 1 4 oxdna/hbond seqav oxdna.lj -pair_coeff 2 3 oxdna/hbond seqav oxdna.lj -pair_coeff * * oxdna/xstk oxdna.lj -pair_coeff * * oxdna/coaxstk oxdna.lj +pair_coeff * * oxdna/excv oxdna_lj.cgdna +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 oxdna_lj.cgdna +pair_coeff * * oxdna/hbond seqav oxdna_lj.cgdna +pair_coeff 1 4 oxdna/hbond seqav oxdna_lj.cgdna +pair_coeff 2 3 oxdna/hbond seqav oxdna_lj.cgdna +pair_coeff * * oxdna/xstk oxdna_lj.cgdna +pair_coeff * * oxdna/coaxstk oxdna_lj.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna new file mode 120000 index 0000000000..fe7ce5cd55 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA/potential_file/oxdna_lj.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna_lj.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 index 80dc5cb1f5..061fd9ebf9 100644 --- a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/in.duplex1 @@ -1,6 +1,6 @@ -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 0.1 variable rhos equal 0.2 @@ -27,19 +27,19 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene -bond_coeff * oxdna2.lj +bond_coeff * oxdna2_lj.cgdna special_bonds lj 0 1 1 # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv oxdna2.lj -pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2.lj -pair_coeff * * oxdna2/hbond seqdep oxdna2.lj -pair_coeff 1 4 oxdna2/hbond seqdep oxdna2.lj -pair_coeff 2 3 oxdna2/hbond seqdep oxdna2.lj -pair_coeff * * oxdna2/xstk oxdna2.lj -pair_coeff * * oxdna2/coaxstk oxdna2.lj -pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2.lj +pair_coeff * * oxdna2/excv oxdna2_lj.cgdna +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 oxdna2_lj.cgdna +pair_coeff * * oxdna2/hbond seqdep oxdna2_lj.cgdna +pair_coeff 1 4 oxdna2/hbond seqdep oxdna2_lj.cgdna +pair_coeff 2 3 oxdna2/hbond seqdep oxdna2_lj.cgdna +pair_coeff * * oxdna2/xstk oxdna2_lj.cgdna +pair_coeff * * oxdna2/coaxstk oxdna2_lj.cgdna +pair_coeff * * oxdna2/dh 0.1 0.5 oxdna2_lj.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna new file mode 120000 index 0000000000..7df48263bc --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxDNA2/potential_file/oxdna2_lj.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna2_lj.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 index b6eb8f5251..de2d1e462d 100644 --- a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/in.duplex2 @@ -1,6 +1,6 @@ -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 0.1 variable rhos equal 0.5 @@ -27,20 +27,20 @@ group all type 1 4 # oxRNA2 bond interactions - FENE backbone bond_style oxrna2/fene -bond_coeff * oxrna2.lj +bond_coeff * oxrna2_lj.cgdna special_bonds lj 0 1 1 # oxRNA2 pair interactions pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh -pair_coeff * * oxrna2/excv oxrna2.lj -pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2.lj -pair_coeff * * oxrna2/hbond seqdep oxrna2.lj -pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.lj -pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.lj -pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.lj -pair_coeff * * oxrna2/xstk oxrna2.lj -pair_coeff * * oxrna2/coaxstk oxrna2.lj -pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2.lj +pair_coeff * * oxrna2/excv oxrna2_lj.cgdna +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 oxrna2_lj.cgdna +pair_coeff * * oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_lj.cgdna +pair_coeff * * oxrna2/xstk oxrna2_lj.cgdna +pair_coeff * * oxrna2/coaxstk oxrna2_lj.cgdna +pair_coeff * * oxrna2/dh 0.1 0.5 oxrna2_lj.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna new file mode 120000 index 0000000000..61a572f605 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/lj_units/oxRNA2/potential_file/oxrna2_lj.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxrna2_lj.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 index 0caf44b6d9..0cf9f2f12e 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/in.duplex1 @@ -1,7 +1,7 @@ # LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 300.0 units real @@ -27,18 +27,18 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene -bond_coeff * oxdna.real +bond_coeff * oxdna_real.cgdna special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv oxdna.real -pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 oxdna.real -pair_coeff * * oxdna/hbond seqav oxdna.real -pair_coeff 1 4 oxdna/hbond seqav oxdna.real -pair_coeff 2 3 oxdna/hbond seqav oxdna.real -pair_coeff * * oxdna/xstk oxdna.real -pair_coeff * * oxdna/coaxstk oxdna.real +pair_coeff * * oxdna/excv oxdna_real.cgdna +pair_coeff * * oxdna/stk seqav ${T} 8.01727944817084 0.005279604 oxdna_real.cgdna +pair_coeff * * oxdna/hbond seqav oxdna_real.cgdna +pair_coeff 1 4 oxdna/hbond seqav oxdna_real.cgdna +pair_coeff 2 3 oxdna/hbond seqav oxdna_real.cgdna +pair_coeff * * oxdna/xstk oxdna_real.cgdna +pair_coeff * * oxdna/coaxstk oxdna_real.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna new file mode 120000 index 0000000000..8796f00828 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA/potential_file/oxdna_real.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna_real.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 index 7acde1b080..a4df838b14 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/in.duplex1 @@ -1,7 +1,7 @@ # LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 300.0 variable rhos equal 0.2 @@ -28,19 +28,19 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene -bond_coeff * oxdna2.real +bond_coeff * oxdna2_real.cgdna special_bonds fene # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv oxdna2.real -pair_coeff * * oxdna2/stk seqav 300.0 8.06199211612242 0.005309213 oxdna2.real -pair_coeff * * oxdna2/hbond seqav oxdna2.real -pair_coeff 1 4 oxdna2/hbond seqav oxdna2.real -pair_coeff 2 3 oxdna2/hbond seqav oxdna2.real -pair_coeff * * oxdna2/xstk oxdna2.real -pair_coeff * * oxdna2/coaxstk oxdna2.real -pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2.real +pair_coeff * * oxdna2/excv oxdna2_real.cgdna +pair_coeff * * oxdna2/stk seqav 300.0 8.06199211612242 0.005309213 oxdna2_real.cgdna +pair_coeff * * oxdna2/hbond seqav oxdna2_real.cgdna +pair_coeff 1 4 oxdna2/hbond seqav oxdna2_real.cgdna +pair_coeff 2 3 oxdna2/hbond seqav oxdna2_real.cgdna +pair_coeff * * oxdna2/xstk oxdna2_real.cgdna +pair_coeff * * oxdna2/coaxstk oxdna2_real.cgdna +pair_coeff * * oxdna2/dh 300.0 0.5 oxdna2_real.cgdna # NVE ensemble diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna new file mode 120000 index 0000000000..64eb982c6e --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxDNA2/potential_file/oxdna2_real.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxdna2_real.cgdna \ No newline at end of file diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 index 2d5936a3bd..74ccf46051 100644 --- a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/in.duplex2 @@ -1,7 +1,7 @@ # LAMMPS input file in real units via oxdna lj2real.py, date 2024-05-19 -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 variable T equal 300.0 variable rhos equal 0.5 @@ -28,20 +28,20 @@ group all type 1 4 # oxRNA2 bond interactions - FENE backbone bond_style oxrna2/fene -bond_coeff * oxrna2.real +bond_coeff * oxrna2_real.cgdna special_bonds lj 0 1 1 # oxRNA2 pair interactions pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh -pair_coeff * * oxrna2/excv oxrna2.real -pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2.real -pair_coeff * * oxrna2/hbond seqdep oxrna2.real -pair_coeff 1 4 oxrna2/hbond seqdep oxrna2.real -pair_coeff 2 3 oxrna2/hbond seqdep oxrna2.real -pair_coeff 3 4 oxrna2/hbond seqdep oxrna2.real -pair_coeff * * oxrna2/xstk oxrna2.real -pair_coeff * * oxrna2/coaxstk oxrna2.real -pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2.real +pair_coeff * * oxrna2/excv oxrna2_real.cgdna +pair_coeff * * oxrna2/stk seqdep 300.0 8.35864576375849 0.005504556 oxrna2_real.cgdna +pair_coeff * * oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff 1 4 oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff 2 3 oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff 3 4 oxrna2/hbond seqdep oxrna2_real.cgdna +pair_coeff * * oxrna2/xstk oxrna2_real.cgdna +pair_coeff * * oxrna2/coaxstk oxrna2_real.cgdna +pair_coeff * * oxrna2/dh 300.0 0.5 oxrna2_real.cgdna # NVE ensemble fix 1 all nve/asphere diff --git a/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna new file mode 120000 index 0000000000..014605f135 --- /dev/null +++ b/examples/PACKAGES/cgdna/examples/real_units/oxRNA2/potential_file/oxrna2_real.cgdna @@ -0,0 +1 @@ +../../../../../../../potentials/oxrna2_real.cgdna \ No newline at end of file diff --git a/potentials/README b/potentials/README index 2d6d4c172a..e6b5ef1bbe 100644 --- a/potentials/README +++ b/potentials/README @@ -87,6 +87,7 @@ adp ADP angular dependent potential airebo AI-REBO potentials bop.table BOP potential, tabulated form cdeam concentration-dependent EAM +cgdna potential files for styles in the CG-DNA package comb COMB potential comb3 COMB3 potential eam embedded atom method (EAM) single element, DYNAMO funcfl format diff --git a/potentials/oxdna2.lj b/potentials/oxdna2_lj.cgdna similarity index 100% rename from potentials/oxdna2.lj rename to potentials/oxdna2_lj.cgdna diff --git a/potentials/oxdna2.real b/potentials/oxdna2_real.cgdna similarity index 100% rename from potentials/oxdna2.real rename to potentials/oxdna2_real.cgdna diff --git a/potentials/oxdna.lj b/potentials/oxdna_lj.cgdna similarity index 100% rename from potentials/oxdna.lj rename to potentials/oxdna_lj.cgdna diff --git a/potentials/oxdna.real b/potentials/oxdna_real.cgdna similarity index 100% rename from potentials/oxdna.real rename to potentials/oxdna_real.cgdna diff --git a/potentials/oxrna2.lj b/potentials/oxrna2_lj.cgdna similarity index 100% rename from potentials/oxrna2.lj rename to potentials/oxrna2_lj.cgdna diff --git a/potentials/oxrna2.real b/potentials/oxrna2_real.cgdna similarity index 100% rename from potentials/oxrna2.real rename to potentials/oxrna2_real.cgdna diff --git a/purge-workflows.py b/purge-workflows.py new file mode 100644 index 0000000000..73b7d22f7a --- /dev/null +++ b/purge-workflows.py @@ -0,0 +1,22 @@ +from yaml import load +import subprocess +try: + from yaml import CLoader as Loader +except ImportError: + from yaml import Loader + +runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True) +data = load(runs,Loader=Loader) +while data['total_count'] > 3: + print('remaining: ', data['total_count']) + num=1 + for d in data['workflow_runs']: + print(num, d['id'],d['name'],d['run_number']) + num += 1 + if num > 4: + subprocess.call('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']), shell=True) + #print('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id'])) + else: + print('skip') + runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True) + data = load(runs,Loader=Loader) diff --git a/src/CG-DNA/pair_oxdna2_dh.cpp b/src/CG-DNA/pair_oxdna2_dh.cpp index f0bdf195c1..5c0c32b2d9 100644 --- a/src/CG-DNA/pair_oxdna2_dh.cpp +++ b/src/CG-DNA/pair_oxdna2_dh.cpp @@ -307,7 +307,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg) T = utils::numeric(FLERR,arg[2],false,lmp); rhos_dh_one = utils::numeric(FLERR,arg[3],false,lmp); - if (utils::strmatch(arg[4], "^[a-zA-Z0-9]*\\.[a-zA-Z]+$") == true) { // if last arg is a potential file + if (utils::strmatch(arg[4], "^[a-zA-Z0-9_]*\\.cgdna$")) { // if last arg is a potential file if (comm->me == 0) { // read value from potential file PotentialFileReader reader(lmp, arg[4], "oxdna potential", " (dh)"); char * line; From 7e8f956e05495f71fb9abe9295f8e01d628f2ba5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 20:09:28 -0400 Subject: [PATCH 246/258] remove accidental commit --- purge-workflows.py | 22 ---------------------- 1 file changed, 22 deletions(-) delete mode 100644 purge-workflows.py diff --git a/purge-workflows.py b/purge-workflows.py deleted file mode 100644 index 73b7d22f7a..0000000000 --- a/purge-workflows.py +++ /dev/null @@ -1,22 +0,0 @@ -from yaml import load -import subprocess -try: - from yaml import CLoader as Loader -except ImportError: - from yaml import Loader - -runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True) -data = load(runs,Loader=Loader) -while data['total_count'] > 3: - print('remaining: ', data['total_count']) - num=1 - for d in data['workflow_runs']: - print(num, d['id'],d['name'],d['run_number']) - num += 1 - if num > 4: - subprocess.call('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id']), shell=True) - #print('gh api -X DELETE repos/lammps/lammps/actions/runs/' + str(d['id'])) - else: - print('skip') - runs = subprocess.check_output('gh api repos/lammps/lammps/actions/runs',shell=True) - data = load(runs,Loader=Loader) From 6d1fb9eb62fce62229559e95006095850fc04c9a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 20 Jun 2024 20:31:24 -0400 Subject: [PATCH 247/258] fix typo --- doc/utils/sphinx-config/false_positives.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index b189e16953..e99b96fbb4 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2962,7 +2962,7 @@ Priya proc Proc procs -proggrid +procgrid progguide Prony ps From 41d24f5d576852b6a8a80b8f359a92c4f1e1b1d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 01:02:02 -0400 Subject: [PATCH 248/258] apply clang-format --- src/ML-UF3/pair_uf3.cpp | 822 +++++++++++++++++++--------------------- 1 file changed, 396 insertions(+), 426 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 1f41ddd336..8efc18a2d9 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -45,14 +45,12 @@ PairUF3::PairUF3(LAMMPS *lmp) : Pair(lmp), setflag_3b(nullptr), knot_spacing_type_2b(nullptr), knot_spacing_type_3b(nullptr), cut(nullptr), cut_3b(nullptr), cut_3b_list(nullptr), min_cut_3b(nullptr), knot_spacing_2b(nullptr), knot_spacing_3b(nullptr), n2b_knots_array(nullptr), - n2b_coeff_array(nullptr), n2b_knots_array_size(nullptr), - n2b_coeff_array_size(nullptr), cached_constants_2b(nullptr), - cached_constants_2b_deri(nullptr), map_3b(nullptr), n3b_knots_array(nullptr), - n3b_coeff_array(nullptr), n3b_knots_array_size(nullptr), - n3b_coeff_array_size(nullptr), coeff_for_der_jk(nullptr), - coeff_for_der_ik(nullptr), coeff_for_der_ij(nullptr), - cached_constants_3b(nullptr), cached_constants_3b_deri(nullptr), - neighshort(nullptr) + n2b_coeff_array(nullptr), n2b_knots_array_size(nullptr), n2b_coeff_array_size(nullptr), + cached_constants_2b(nullptr), cached_constants_2b_deri(nullptr), map_3b(nullptr), + n3b_knots_array(nullptr), n3b_coeff_array(nullptr), n3b_knots_array_size(nullptr), + n3b_coeff_array_size(nullptr), coeff_for_der_jk(nullptr), coeff_for_der_ik(nullptr), + coeff_for_der_ij(nullptr), cached_constants_3b(nullptr), cached_constants_3b_deri(nullptr), + neighshort(nullptr), get_starting_index_2b(nullptr), get_starting_index_3b(nullptr) { single_enable = 1; // 1 if single() routine exists one_coeff = 1; // 1 if allows only one coeff * * call @@ -124,7 +122,6 @@ void PairUF3::settings(int narg, char **arg) single_enable = 0; } else error->all(FLERR, "Pair style uf3 not (yet) implemented for {}-body terms", nbody_flag); - } /* ---------------------------------------------------------------------- @@ -132,17 +129,15 @@ void PairUF3::settings(int narg, char **arg) * ---------------------------------------------------------------------- */ void PairUF3::coeff(int narg, char **arg) { - if (narg != 3+atom->ntypes) + if (narg != 3 + atom->ntypes) error->all(FLERR, "Invalid number of arguments uf3 in pair coeffs."); if (!allocated) allocate(); - map_element2type(narg-3, arg+3, false); + map_element2type(narg - 3, arg + 3, false); - if (comm->me == 0) - uf3_read_unified_pot_file(arg[2]); + if (comm->me == 0) uf3_read_unified_pot_file(arg[2]); communicate(); - } void PairUF3::allocate() @@ -150,7 +145,7 @@ void PairUF3::allocate() allocated = 1; const int num_of_elements = atom->ntypes; - map = new int[num_of_elements+1]; //No need to delete map as ~Pair deletes map + map = new int[num_of_elements + 1]; //No need to delete map as ~Pair deletes map // Contains info about wether UF potential were found for type i and j memory->create(setflag, num_of_elements + 1, num_of_elements + 1, "pair:setflag"); @@ -166,40 +161,38 @@ void PairUF3::allocate() //1 = non-uniform knot spacing memory->create(knot_spacing_type_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_type_2b"); - memory->create(knot_spacing_2b, num_of_elements + 1, num_of_elements + 1, - "pair:knot_spacing_2b"); + memory->create(knot_spacing_2b, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_2b"); //Contains size of 2b knots vectors and 2b coeff matrices memory->create(n2b_knots_array_size, num_of_elements + 1, num_of_elements + 1, - "pair:n2b_knots_array_size"); + "pair:n2b_knots_array_size"); memory->create(n2b_coeff_array_size, num_of_elements + 1, num_of_elements + 1, - "pair:n2b_coeff_array_size"); + "pair:n2b_coeff_array_size"); if (pot_3b) { // Contains info about wether UF potential were found for type i, j and k - memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:setflag_3b"); + memory->create(setflag_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:setflag_3b"); // Contains info about 3-body cutoff distance for type i, j and k - memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:cut_3b"); + memory->create(cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:cut_3b"); // Contains info about 3-body cutoff distance for type i, j and k // for constructing 3-body list - memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, - "pair:cut_3b_list"); + memory->create(cut_3b_list, num_of_elements + 1, num_of_elements + 1, "pair:cut_3b_list"); // Contains info about minimum 3-body cutoff distance for type i, j and k - memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, 3, "pair:min_cut_3b"); + memory->create(min_cut_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, 3, + "pair:min_cut_3b"); //Contains info about type of knot_spacing--> 0 = uniform knot spacing (default) //1 = non-uniform knot spacing memory->create(knot_spacing_type_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, "pair:knot_spacing_type_3b"); - memory->create(knot_spacing_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, 3, "pair:knot_spacing_3b"); + memory->create(knot_spacing_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + 3, "pair:knot_spacing_3b"); tot_interaction_count_3b = 0; //conatins map of I-J-K interaction - memory->create(map_3b, num_of_elements + 1, num_of_elements + 1, - num_of_elements + 1, "pair:map_3b"); + memory->create(map_3b, num_of_elements + 1, num_of_elements + 1, num_of_elements + 1, + "pair:map_3b"); // setting cut_3b, setflag = 0 and map_3b for (int i = 1; i < num_of_elements + 1; i++) { @@ -224,10 +217,8 @@ void PairUF3::allocate() } //contains sizes of 3b knots vectors and 3b coeff matrices - memory->create(n3b_knots_array_size, tot_interaction_count_3b, 3, - "pair:n3b_knots_array_size"); - memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, - "pair:n3b_coeff_array_size"); + memory->create(n3b_knots_array_size, tot_interaction_count_3b, 3, "pair:n3b_knots_array_size"); + memory->create(n3b_coeff_array_size, tot_interaction_count_3b, 3, "pair:n3b_coeff_array_size"); for (int i = 0; i < tot_interaction_count_3b; i++) { n3b_coeff_array_size[i][0] = 0; n3b_coeff_array_size[i][1] = 0; @@ -239,7 +230,6 @@ void PairUF3::allocate() } memory->create(neighshort, maxshort, "pair:neighshort"); - } } @@ -258,9 +248,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //if (true) { FILE *fp = utils::open_potential(potf_name, lmp, nullptr); if (!fp) - error->all(FLERR, - "Cannot open UF3 potential file {}: {}", - potf_name, utils::getsyserror()); + error->all(FLERR, "Cannot open UF3 potential file {}: {}", potf_name, utils::getsyserror()); TextFileReader txtfilereader(fp, "UF3:POTFP"); txtfilereader.ignore_comments = false; @@ -271,7 +259,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //if 3B read the knot vectors and coeff matrix size int line_counter = 1; char *line; - while((line = txtfilereader.next_line(1))){ + while ((line = txtfilereader.next_line(1))) { Tokenizer line_token(line); //Detect start of a block @@ -292,22 +280,23 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (nbody_on_file == "2B") { //2B block if (fp2nd_line.count() != 6) - error->all(FLERR, "UF3: Expected 6 words on line {} of {} file " - "but found {} word/s", - line_counter, potf_name, fp2nd_line.count()); + error->all(FLERR, + "UF3: Expected 6 words on line {} of {} file " + "but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); //get the elements std::string element1 = fp2nd_line.next_string(); std::string element2 = fp2nd_line.next_string(); int itype = 0; int jtype = 0; - for (int i=1; iall(FLERR, "UF3: 0 or negative number found for num_coeff_2b" - " on line {} of the potential file",line_counter); + " on line {} of the potential file", + line_counter); n2b_coeff_array_size[itype][jtype] = num_coeff_2b; n2b_coeff_array_size[jtype][itype] = num_coeff_2b; max_num_coeff_2b = std::max(max_num_coeff_2b, num_coeff_2b); } - } - else if ((nbody_on_file == "3B") && (pot_3b)) { + } else if ((nbody_on_file == "3B") && (pot_3b)) { //3B block if (fp2nd_line.count() != 7) - error->all(FLERR, "UF3: Expected 7 words on line {} of {} file" - "but found {} word/s", - line_counter, potf_name, fp2nd_line.count()); + error->all(FLERR, + "UF3: Expected 7 words on line {} of {} file" + "but found {} word/s", + line_counter, potf_name, fp2nd_line.count()); if (nbody_on_file == "3B") { //get the elements @@ -381,26 +371,26 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) int itype = 0; int jtype = 0; int ktype = 0; - for (int i=1; iall(FLERR, - "UF3: Expected either '2B' or '3B' word on line {} of {} file", + error->all(FLERR, "UF3: Expected either '2B' or '3B' word on line {} of {} file", line_counter, potf_name); } - } //if of #UF3 POT + } //if of #UF3 POT line_counter++; - } // while + } // while //Create knot and coeff arrays if (max_num_knots_2b <= 0) @@ -520,8 +506,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "Possibly no 2B UF3 potential block detected in {} file", potf_name); memory->destroy(n2b_knots_array); - memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, - max_num_knots_2b, "pair:n2b_knots_array"); + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, + "pair:n2b_knots_array"); if (max_num_coeff_2b <= 0) error->all(FLERR, @@ -530,9 +516,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) potf_name); memory->destroy(n2b_coeff_array); - memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, "pair:n2b_coeff_array"); - + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, + "pair:n2b_coeff_array"); if (pot_3b) { if (max_num_knots_3b <= 0) @@ -541,8 +526,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "Possibly no 3B UF3 potential block detected in {} file", potf_name); memory->destroy(n3b_knots_array); - memory->create(n3b_knots_array, tot_interaction_count_3b, 3, - max_num_knots_3b, "pair:n3b_knots_array"); + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, + "pair:n3b_knots_array"); if (max_num_coeff_3b <= 0) error->all(FLERR, @@ -550,8 +535,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "Possibly no 3B UF3 potential block detected in {} file", potf_name); memory->destroy(n3b_coeff_array); - memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:n3b_coeff_array"); } //Go back to the begning of the file @@ -559,7 +544,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //Go through the file again and fill knot and coeff arrays //while loop to read the data - while((line = txtfilereader.next_line(1))){ + while ((line = txtfilereader.next_line(1))) { Tokenizer line_token(line); //Detect start of a block @@ -576,13 +561,13 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) std::string element2 = fp2nd_line.next_string(); int itype = 0; int jtype = 0; - for (int i=1; iall(FLERR, "UF3: Expected either 'uk'(uniform-knots) or 'nk'(non-uniform knots). " "Found {} on the 2nd line of {}-{} interaction block", - knot_type, element1, element2); + knot_type, element1, element2); if ((itype != 0) && (jtype != 0)) { //skip line containing info of cutoff and knot vect size @@ -616,17 +601,19 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_2b) - error->all(FLERR, "UF3: Error readig the 2B potential block for {}-{}\n" + error->all(FLERR, + "UF3: Error readig the 2B potential block for {}-{}\n" "Expecter {} numbers on 4th line of the block but found {} " - "numbers", num_knots_2b,fp4th_line.count()); + "numbers", + num_knots_2b, fp4th_line.count()); for (int k = 0; k < num_knots_2b; k++) { n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); n2b_knots_array[jtype][itype][k] = n2b_knots_array[itype][jtype][k]; } - knot_spacing_2b[itype][jtype] = n2b_knots_array[itype][jtype][4] - - n2b_knots_array[itype][jtype][3]; + knot_spacing_2b[itype][jtype] = + n2b_knots_array[itype][jtype][4] - n2b_knots_array[itype][jtype][3]; knot_spacing_2b[jtype][itype] = knot_spacing_2b[itype][jtype]; //skip next line @@ -641,7 +628,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Error readig the 2B potential block for {}-{}\n" "Expecter {} numbers on 6th line of the block but found {} " - "numbers", num_knots_2b,fp4th_line.count()); + "numbers", + num_knots_2b, fp4th_line.count()); for (int k = 0; k < num_of_coeff_2b; k++) { n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); @@ -667,19 +655,19 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) int itype = 0; int jtype = 0; int ktype = 0; - for (int i=1; iall(FLERR, "UF3: Error readig the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 4th line of the block but found {} " - "numbers", element1, element2, element3, - num_knots_3b_jk, fp4th_line.count()); + "numbers", + element1, element2, element3, num_knots_3b_jk, fp4th_line.count()); for (int i = 0; i < num_knots_3b_jk; i++) { - n3b_knots_array[map_3b[itype][jtype][ktype]][0][i] = - fp4th_line.next_double(); + n3b_knots_array[map_3b[itype][jtype][ktype]][0][i] = fp4th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][0][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][0][i]; } - min_cut_3b[itype][jtype][ktype][0] = - n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; - min_cut_3b[itype][ktype][jtype][0] = - n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; + min_cut_3b[itype][jtype][ktype][0] = n3b_knots_array[map_3b[itype][jtype][ktype]][0][0]; + min_cut_3b[itype][ktype][jtype][0] = n3b_knots_array[map_3b[itype][ktype][jtype]][0][0]; knot_spacing_3b[itype][jtype][ktype][0] = n3b_knots_array[map_3b[itype][jtype][ktype]][0][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][0][3]; - knot_spacing_3b[itype][ktype][jtype][0] = - knot_spacing_3b[itype][jtype][ktype][0]; + knot_spacing_3b[itype][ktype][jtype][0] = knot_spacing_3b[itype][jtype][ktype][0]; temp_line = txtfilereader.next_line(num_knots_3b_ik); ValueTokenizer fp5th_line(temp_line); @@ -744,26 +728,22 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Error readig the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 5th line of the block but found {} " - "numbers", element1, element2, element3, - num_knots_3b_ik, fp5th_line.count()); + "numbers", + element1, element2, element3, num_knots_3b_ik, fp5th_line.count()); for (int i = 0; i < num_knots_3b_ik; i++) { - n3b_knots_array[map_3b[itype][jtype][ktype]][1][i] = - fp5th_line.next_double(); + n3b_knots_array[map_3b[itype][jtype][ktype]][1][i] = fp5th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][2][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][i]; } - min_cut_3b[itype][jtype][ktype][1] = - n3b_knots_array[map_3b[itype][jtype][ktype]][1][0]; - min_cut_3b[itype][ktype][jtype][2] = - n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; + min_cut_3b[itype][jtype][ktype][1] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][0]; + min_cut_3b[itype][ktype][jtype][2] = n3b_knots_array[map_3b[itype][ktype][jtype]][2][0]; knot_spacing_3b[itype][jtype][ktype][1] = n3b_knots_array[map_3b[itype][jtype][ktype]][1][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][1][3]; - knot_spacing_3b[itype][ktype][jtype][2] = - knot_spacing_3b[itype][jtype][ktype][1]; + knot_spacing_3b[itype][ktype][jtype][2] = knot_spacing_3b[itype][jtype][ktype][1]; temp_line = txtfilereader.next_line(num_knots_3b_ij); ValueTokenizer fp6th_line(temp_line); @@ -771,26 +751,22 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) error->all(FLERR, "UF3: Error readig the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 6th line of the block but found {} " - "numbers", element1, element2, element3, - num_knots_3b_ij, fp6th_line.count()); + "numbers", + element1, element2, element3, num_knots_3b_ij, fp6th_line.count()); for (int i = 0; i < num_knots_3b_ij; i++) { - n3b_knots_array[map_3b[itype][jtype][ktype]][2][i] = - fp6th_line.next_double(); + n3b_knots_array[map_3b[itype][jtype][ktype]][2][i] = fp6th_line.next_double(); n3b_knots_array[map_3b[itype][ktype][jtype]][1][i] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][i]; } - min_cut_3b[itype][jtype][ktype][2] = - n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; - min_cut_3b[itype][ktype][jtype][1] = - n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; + min_cut_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][0]; + min_cut_3b[itype][ktype][jtype][1] = n3b_knots_array[map_3b[itype][ktype][jtype]][1][0]; knot_spacing_3b[itype][jtype][ktype][2] = n3b_knots_array[map_3b[itype][jtype][ktype]][2][4] - n3b_knots_array[map_3b[itype][jtype][ktype]][2][3]; - knot_spacing_3b[itype][ktype][jtype][1] = - knot_spacing_3b[itype][jtype][ktype][2]; + knot_spacing_3b[itype][ktype][jtype][1] = knot_spacing_3b[itype][jtype][ktype][2]; //skip next line txtfilereader.skip_line(); @@ -804,21 +780,21 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_JK) and coeff (coeff_matrix_dim3) data " "nknots!=ncoeffs + 3 + 1", - element1, element2, element3); + element1, element2, element3); if (num_knots_3b_ik != coeff_matrix_dim2 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_IK) and coeff (coeff_matrix_dim2) data " "nknots!=ncoeffs + 3 + 1", - element1, element2, element3); + element1, element2, element3); if (num_knots_3b_ij != coeff_matrix_dim1 + 3 + 1) error->all(FLERR, "UF3: {}-{}-{} interaction block has incorrect knot " "(NUM_OF_KNOTS_IJ) and coeff (coeff_matrix_dim1) data " "nknots!=ncoeffs + 3 + 1", - element1, element2, element3); + element1, element2, element3); int coeff_matrix_elements_len = coeff_matrix_dim3; int key1 = map_3b[itype][jtype][ktype]; @@ -830,12 +806,12 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) temp_line = txtfilereader.next_line(coeff_matrix_elements_len); ValueTokenizer coeff_line(temp_line); if (coeff_line.count() != coeff_matrix_elements_len) - error->all(FLERR, - "UF3: Error reading 3B potential block for {}-{}-{}\n" - "Expected {} numbers on {}th line of the block but found {} " - "numbers", element1, element2, element3, - coeff_matrix_elements_len, line_count + 8, - coeff_line.count()); + error->all(FLERR, + "UF3: Error reading 3B potential block for {}-{}-{}\n" + "Expected {} numbers on {}th line of the block but found {} " + "numbers", + element1, element2, element3, coeff_matrix_elements_len, line_count + 8, + coeff_line.count()); for (int k = 0; k < coeff_matrix_dim3; k++) { n3b_coeff_array[key1][i][j][k] = coeff_line.next_double(); @@ -856,27 +832,26 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) setflag_3b[itype][ktype][jtype] = 1; } } - } // if #UF3 POT - } //while + } // if #UF3 POT + } //while fclose(fp); //Set interaction of atom types of the same elements for (int i = 1; i < num_of_elements + 1; i++) { for (int j = 1; j < num_of_elements + 1; j++) { - if (setflag[i][j] != 1){ + if (setflag[i][j] != 1) { //i-j interaction not set //maybe i-j is mapped to some other atom type interaction? - int i_mapped_to = map[i]+1; //+1 as map starts from 0 - int j_mapped_to = map[j]+1; //+1 as map starts from 0 + int i_mapped_to = map[i] + 1; //+1 as map starts from 0 + int j_mapped_to = map[j] + 1; //+1 as map starts from 0 if ((i_mapped_to == i) && (j_mapped_to == j)) //i-j is not mapped to some other atom type ie interaction is missing on file error->all(FLERR, "UF3: Potential for interaction {}-{} ie {}-{} not found " "in {} file", - i, j, elements[i_mapped_to-1], elements[j_mapped_to-1], - potf_name); + i, j, elements[i_mapped_to - 1], elements[j_mapped_to - 1], potf_name); cut[i][j] = cut[i_mapped_to][j_mapped_to]; @@ -887,12 +862,10 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) knot_spacing_2b[i][j] = knot_spacing_2b[i_mapped_to][j_mapped_to]; for (int knot_no = 0; knot_no < max_num_knots_2b; knot_no++) - n2b_knots_array[i][j][knot_no] = - n2b_knots_array[i_mapped_to][j_mapped_to][knot_no]; + n2b_knots_array[i][j][knot_no] = n2b_knots_array[i_mapped_to][j_mapped_to][knot_no]; for (int coeff_no = 0; coeff_no < max_num_coeff_2b; coeff_no++) - n2b_coeff_array[i][j][coeff_no] = - n2b_coeff_array[i_mapped_to][j_mapped_to][coeff_no]; + n2b_coeff_array[i][j][coeff_no] = n2b_coeff_array[i_mapped_to][j_mapped_to][coeff_no]; setflag[i][j] = 1; } @@ -908,39 +881,33 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //i-j-k interaction not set //maybe i-j-k is mapped to some other atom type interaction? - int i_mapped_to = map[i]+1; //+1 as map starts from 0 - int j_mapped_to = map[j]+1; //+1 as map starts from 0 - int k_mapped_to = map[k]+1; //+1 as map starts from 0 + int i_mapped_to = map[i] + 1; //+1 as map starts from 0 + int j_mapped_to = map[j] + 1; //+1 as map starts from 0 + int k_mapped_to = map[k] + 1; //+1 as map starts from 0 if ((i_mapped_to == i) && (j_mapped_to == j) && (k_mapped_to == k)) error->all(FLERR, "UF3: Potential for interaction {}-{}-{} ie {}-{}-{} " " not found in {} file", - i, j, k, elements[i_mapped_to-1], elements[j_mapped_to-1], - elements[k_mapped_to-1], potf_name); + i, j, k, elements[i_mapped_to - 1], elements[j_mapped_to - 1], + elements[k_mapped_to - 1], potf_name); if (setflag_3b[i_mapped_to][j_mapped_to][k_mapped_to] != 1) error->all(FLERR, "UF3: Interaction {}-{}-{} was mapped to {}-{}-{}, but " "potential interaction for {}-{}-{} was not found in " "{} file", - i, j, k, i_mapped_to, j_mapped_to, k_mapped_to, - i_mapped_to, j_mapped_to, k_mapped_to, potf_name); - - - cut_3b_list[i][j] = std::max(cut_3b_list[i_mapped_to][j_mapped_to], - cut_3b_list[i][j]); + i, j, k, i_mapped_to, j_mapped_to, k_mapped_to, i_mapped_to, j_mapped_to, + k_mapped_to, potf_name); + cut_3b_list[i][j] = std::max(cut_3b_list[i_mapped_to][j_mapped_to], cut_3b_list[i][j]); cut_3b[i][j][k] = cut_3b[i_mapped_to][j_mapped_to][k_mapped_to]; knot_spacing_type_3b[i][j][k] = knot_spacing_type_3b[i_mapped_to][j_mapped_to][k_mapped_to]; - knot_spacing_3b[i][j][k][0] = - knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; - knot_spacing_3b[i][j][k][1] = - knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; - knot_spacing_3b[i][j][k][2] = - knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; + knot_spacing_3b[i][j][k][0] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; + knot_spacing_3b[i][j][k][1] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; + knot_spacing_3b[i][j][k][2] = knot_spacing_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; int key = map_3b[i][j][k]; int mapped_to_key = map_3b[i_mapped_to][j_mapped_to][k_mapped_to]; @@ -953,14 +920,11 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) n3b_coeff_array_size[key][1] = n3b_coeff_array_size[mapped_to_key][1]; n3b_coeff_array_size[key][2] = n3b_coeff_array_size[mapped_to_key][2]; - min_cut_3b[i][j][k][0] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; + min_cut_3b[i][j][k][0] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][0]; - min_cut_3b[i][j][k][1] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; + min_cut_3b[i][j][k][1] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][1]; - min_cut_3b[i][j][k][2] = - min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; + min_cut_3b[i][j][k][2] = min_cut_3b[i_mapped_to][j_mapped_to][k_mapped_to][2]; for (int knot_no = 0; knot_no < n3b_knots_array_size[key][0]; knot_no++) n3b_knots_array[key][0][knot_no] = n3b_knots_array[mapped_to_key][0][knot_no]; @@ -988,29 +952,26 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) void PairUF3::communicate() { const int num_of_elements = atom->ntypes; - MPI_Bcast(&cut[0][0], (num_of_elements + 1)*(num_of_elements + 1), - MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, world); - MPI_Bcast(&n2b_knots_array_size[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); - MPI_Bcast(&n2b_coeff_array_size[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&n2b_knots_array_size[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); + MPI_Bcast(&n2b_coeff_array_size[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); MPI_Bcast(&max_num_knots_2b, 1, MPI_INT, 0, world); MPI_Bcast(&max_num_coeff_2b, 1, MPI_INT, 0, world); - if (pot_3b){ - MPI_Bcast(&cut_3b_list[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); + if (pot_3b) { + MPI_Bcast(&cut_3b_list[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, + world); MPI_Bcast(&cut_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_DOUBLE, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, + world); - MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b*3, - MPI_INT, 0, world); - MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b*3, - MPI_INT, 0, world); + MPI_Bcast(&n3b_knots_array_size[0][0], tot_interaction_count_3b * 3, MPI_INT, 0, world); + MPI_Bcast(&n3b_coeff_array_size[0][0], tot_interaction_count_3b * 3, MPI_INT, 0, world); MPI_Bcast(&max_num_knots_3b, 1, MPI_INT, 0, world); MPI_Bcast(&max_num_coeff_3b, 1, MPI_INT, 0, world); @@ -1020,55 +981,54 @@ void PairUF3::communicate() memory->destroy(n2b_knots_array); memory->destroy(n2b_coeff_array); - memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, - max_num_knots_2b, "pair:n2b_knots_array"); - memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, "pair:n2b_coeff_array"); + memory->create(n2b_knots_array, num_of_elements + 1, num_of_elements + 1, max_num_knots_2b, + "pair:n2b_knots_array"); + memory->create(n2b_coeff_array, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, + "pair:n2b_coeff_array"); if (pot_3b) { - memory->destroy(n3b_knots_array); - memory->destroy(n3b_coeff_array); + memory->destroy(n3b_knots_array); + memory->destroy(n3b_coeff_array); - memory->create(n3b_knots_array, tot_interaction_count_3b, 3, - max_num_knots_3b, "pair:n3b_knots_array"); + memory->create(n3b_knots_array, tot_interaction_count_3b, 3, max_num_knots_3b, + "pair:n3b_knots_array"); - memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:n3b_coeff_array"); + memory->create(n3b_coeff_array, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:n3b_coeff_array"); } } - MPI_Bcast(&knot_spacing_type_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&knot_spacing_type_2b[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); - MPI_Bcast(&knot_spacing_2b[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(&knot_spacing_2b[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_DOUBLE, 0, + world); MPI_Bcast(&n2b_knots_array[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*max_num_knots_2b, MPI_DOUBLE, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b, MPI_DOUBLE, 0, world); MPI_Bcast(&n2b_coeff_array[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*max_num_coeff_2b, MPI_DOUBLE, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b, MPI_DOUBLE, 0, world); - MPI_Bcast(&setflag[0][0], - (num_of_elements + 1)*(num_of_elements + 1), MPI_INT, 0, world); + MPI_Bcast(&setflag[0][0], (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, world); if (pot_3b) { MPI_Bcast(&knot_spacing_type_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_INT, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); MPI_Bcast(&knot_spacing_3b[0][0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3, MPI_DOUBLE, + 0, world); + MPI_Bcast(&n3b_knots_array[0][0][0], tot_interaction_count_3b * 3 * max_num_knots_3b, MPI_DOUBLE, 0, world); - MPI_Bcast(&n3b_knots_array[0][0][0], - tot_interaction_count_3b*3*max_num_knots_3b, MPI_DOUBLE, 0, world); MPI_Bcast(&n3b_coeff_array[0][0][0][0], - tot_interaction_count_3b*max_num_coeff_3b*max_num_coeff_3b*max_num_coeff_3b, + tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * max_num_coeff_3b, MPI_DOUBLE, 0, world); MPI_Bcast(&setflag_3b[0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1), - MPI_INT, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1), MPI_INT, 0, + world); MPI_Bcast(&min_cut_3b[0][0][0][0], - (num_of_elements + 1)*(num_of_elements + 1)*(num_of_elements + 1)*3, - MPI_DOUBLE, 0, world); + (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3, MPI_DOUBLE, + 0, world); } } @@ -1139,55 +1099,50 @@ void PairUF3::create_bsplines() "UF3: In the current version the knot spacing type, " "for all interactions needs to be same. For {}-{}-{} " "i.e. {}-{}-{} interaction expected{}, but found {}", - i,j,k,elements[map[i]],elements[map[j]],elements[map[k]], - spacing_type,knot_spacing_type_3b[i][j][k]); + i, j, k, elements[map[i]], elements[map[j]], elements[map[k]], spacing_type, + knot_spacing_type_3b[i][j][k]); } } } } - if (spacing_type) { get_starting_index_2b = &PairUF3::get_starting_index_nonuniform_2b; - if (pot_3b) - get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; - } - else { + if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_nonuniform_3b; + } else { get_starting_index_2b = &PairUF3::get_starting_index_uniform_2b; - if (pot_3b) - get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; + if (pot_3b) get_starting_index_3b = &PairUF3::get_starting_index_uniform_3b; } create_cached_constants_2b(); - if (pot_3b) - create_cached_constants_3b(); + if (pot_3b) create_cached_constants_3b(); } int PairUF3::get_starting_index_uniform_2b(int i, int j, double r) { - return 3+(int)((r-n2b_knots_array[i][j][0])/(knot_spacing_2b[i][j])); + return 3 + (int) ((r - n2b_knots_array[i][j][0]) / (knot_spacing_2b[i][j])); } int PairUF3::get_starting_index_uniform_3b(int i, int j, int k, double r, int knot_dim) { - return 3+(int)(((r-n3b_knots_array[map_3b[i][j][k]][knot_dim][0])/ - knot_spacing_3b[i][j][k][knot_dim])); + return 3 + + (int) (((r - n3b_knots_array[map_3b[i][j][k]][knot_dim][0]) / + knot_spacing_3b[i][j][k][knot_dim])); } int PairUF3::get_starting_index_nonuniform_2b(int i, int j, double r) { - for (int l = 3; l < n2b_knots_array_size[i][j]-1; ++l) { - if ((n2b_knots_array[i][j][l] <= r) && (r < n2b_knots_array[i][j][l+1])) - return l; + for (int l = 3; l < n2b_knots_array_size[i][j] - 1; ++l) { + if ((n2b_knots_array[i][j][l] <= r) && (r < n2b_knots_array[i][j][l + 1])) return l; } return -1; } int PairUF3::get_starting_index_nonuniform_3b(int i, int j, int k, double r, int knot_dim) { - for (int l = 3; l < n3b_knots_array_size[map_3b[i][j][k]][knot_dim]-1; ++l) { + for (int l = 3; l < n3b_knots_array_size[map_3b[i][j][k]][knot_dim] - 1; ++l) { if ((n3b_knots_array[map_3b[i][j][k]][knot_dim][l] <= r) && - (r < n3b_knots_array[map_3b[i][j][k]][knot_dim][l+1])) + (r < n3b_knots_array[map_3b[i][j][k]][knot_dim][l + 1])) return l; } return -1; @@ -1198,18 +1153,16 @@ void PairUF3::create_cached_constants_2b() const int num_of_elements = atom->ntypes; memory->destroy(cached_constants_2b); memory->destroy(cached_constants_2b_deri); - memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1, - max_num_coeff_2b, 16, "pair:cached_constants_2b"); + memory->create(cached_constants_2b, num_of_elements + 1, num_of_elements + 1, max_num_coeff_2b, + 16, "pair:cached_constants_2b"); - memory->create(cached_constants_2b_deri, num_of_elements + 1, - num_of_elements + 1, max_num_coeff_2b - 1, 9, - "pair:cached_constants_2b_deri"); + memory->create(cached_constants_2b_deri, num_of_elements + 1, num_of_elements + 1, + max_num_coeff_2b - 1, 9, "pair:cached_constants_2b_deri"); for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++ ) { + for (int j = 1; j < num_of_elements + 1; j++) { for (int l = 0; l < n2b_coeff_array_size[i][j]; l++) { - uf3_bspline_basis3 bspline_basis(lmp, &n2b_knots_array[i][j][l], - n2b_coeff_array[i][j][l]); + uf3_bspline_basis3 bspline_basis(lmp, &n2b_knots_array[i][j][l], n2b_coeff_array[i][j][l]); for (int cc = 0; cc < 16; cc++) { cached_constants_2b[i][j][l][cc] = bspline_basis.constants[cc]; } @@ -1222,25 +1175,21 @@ void PairUF3::create_cached_constants_2b() //initialize coeff and knots for derivative //double* knots_for_deri = new double[n2b_knots_array_size[i][j]-2]; double *knots_for_deri = nullptr; - memory->create(knots_for_deri, n2b_knots_array_size[i][j]-2, "pair:knots_for_deri"); + memory->create(knots_for_deri, n2b_knots_array_size[i][j] - 2, "pair:knots_for_deri"); for (int l = 1; l < n2b_knots_array_size[i][j] - 1; l++) - knots_for_deri[l-1] = n2b_knots_array[i][j][l]; - + knots_for_deri[l - 1] = n2b_knots_array[i][j][l]; //double* coeff_for_deri = new double[n2b_coeff_array_size[i][j]-1]; double *coeff_for_deri = nullptr; - memory->create(coeff_for_deri, n2b_coeff_array_size[i][j]-1, "pair:coeff_for_deri"); + memory->create(coeff_for_deri, n2b_coeff_array_size[i][j] - 1, "pair:coeff_for_deri"); for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { - double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - - n2b_knots_array[i][j][l + 1]); - coeff_for_deri[l] = - (n2b_coeff_array[i][j][l+1] - n2b_coeff_array[i][j][l]) * dntemp; + double dntemp = 3 / (n2b_knots_array[i][j][l + 4] - n2b_knots_array[i][j][l + 1]); + coeff_for_deri[l] = (n2b_coeff_array[i][j][l + 1] - n2b_coeff_array[i][j][l]) * dntemp; } for (int l = 0; l < n2b_coeff_array_size[i][j] - 1; l++) { - uf3_bspline_basis2 bspline_basis_deri(lmp, &knots_for_deri[l], - coeff_for_deri[l]); + uf3_bspline_basis2 bspline_basis_deri(lmp, &knots_for_deri[l], coeff_for_deri[l]); for (int cc = 0; cc < 9; cc++) { cached_constants_2b_deri[i][j][l][cc] = bspline_basis_deri.constants[cc]; } @@ -1262,24 +1211,24 @@ void PairUF3::create_cached_constants_3b() memory->destroy(cached_constants_3b); memory->destroy(cached_constants_3b_deri); - memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_jk"); + memory->create(coeff_for_der_jk, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:coeff_for_der_jk"); - memory->create(coeff_for_der_ik, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ik"); + memory->create(coeff_for_der_ik, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:coeff_for_der_ik"); - memory->create(coeff_for_der_ij, tot_interaction_count_3b, max_num_coeff_3b, - max_num_coeff_3b, max_num_coeff_3b, "pair:coeff_for_der_ij"); + memory->create(coeff_for_der_ij, tot_interaction_count_3b, max_num_coeff_3b, max_num_coeff_3b, + max_num_coeff_3b, "pair:coeff_for_der_ij"); - memory->create(cached_constants_3b, tot_interaction_count_3b, 3, - max_num_coeff_3b, 16, "pair:cached_constants_3b"); + memory->create(cached_constants_3b, tot_interaction_count_3b, 3, max_num_coeff_3b, 16, + "pair:cached_constants_3b"); - memory->create(cached_constants_3b_deri, tot_interaction_count_3b, 3, - max_num_coeff_3b - 1, 9, "pair:cached_constants_3b_deri"); + memory->create(cached_constants_3b_deri, tot_interaction_count_3b, 3, max_num_coeff_3b - 1, 9, + "pair:cached_constants_3b_deri"); for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++ ) { - for(int k = 1; k < num_of_elements + 1; k++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { int map_to = map_3b[i][j][k]; for (int l = 0; l < n3b_knots_array_size[map_to][2] - 4; l++) { @@ -1304,59 +1253,58 @@ void PairUF3::create_cached_constants_3b() } for (int i = 1; i < num_of_elements + 1; i++) { - for (int j = 1; j < num_of_elements + 1; j++ ) { - for(int k = 1; k < num_of_elements + 1; k++) { + for (int j = 1; j < num_of_elements + 1; j++) { + for (int k = 1; k < num_of_elements + 1; k++) { int map_to = map_3b[i][j][k]; - double **knots_for_der = nullptr;//new double*[3]; + double **knots_for_der = nullptr; //new double*[3]; //n3b_knots_array_size[map_to][0] for jk knot vector --> always largest - memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0]-1, - "pair:knots_for_der"); + memory->create(knots_for_der, 3, n3b_knots_array_size[map_to][0] - 1, "pair:knots_for_der"); //--deri_basis_jk for (int l = 1; l < n3b_knots_array_size[map_to][0] - 1; l++) - knots_for_der[0][l-1] = n3b_knots_array[map_to][0][l]; + knots_for_der[0][l - 1] = n3b_knots_array[map_to][0][l]; - for(int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { - for(int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { - for(int n = 0; n < n3b_coeff_array_size[map_to][2] - 1; n++) { - double dntemp = 3/(n3b_knots_array[map_to][0][n + 4] - - n3b_knots_array[map_to][0][n + 1]); + for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { + for (int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for (int n = 0; n < n3b_coeff_array_size[map_to][2] - 1; n++) { + double dntemp = + 3 / (n3b_knots_array[map_to][0][n + 4] - n3b_knots_array[map_to][0][n + 1]); coeff_for_der_jk[map_to][l][m][n] = - ((n3b_coeff_array[map_to][l][m][n + 1] - - n3b_coeff_array[map_to][l][m][n])*dntemp); + ((n3b_coeff_array[map_to][l][m][n + 1] - n3b_coeff_array[map_to][l][m][n]) * + dntemp); } } } //--deri_basis_ik for (int l = 1; l < n3b_knots_array_size[map_to][1] - 1; l++) - knots_for_der[1][l-1] = n3b_knots_array[map_to][1][l]; + knots_for_der[1][l - 1] = n3b_knots_array[map_to][1][l]; for (int l = 0; l < n3b_coeff_array_size[map_to][0]; l++) { for (int m = 0; m < n3b_coeff_array_size[map_to][1] - 1; m++) { - double dntemp = 3/(n3b_knots_array[map_to][1][m + 4] - - n3b_knots_array[map_to][1][m + 1]); + double dntemp = + 3 / (n3b_knots_array[map_to][1][m + 4] - n3b_knots_array[map_to][1][m + 1]); for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { coeff_for_der_ik[map_to][l][m][n] = - ((n3b_coeff_array[map_to][l][m + 1][n] - - n3b_coeff_array[map_to][l][m][n])*dntemp); + ((n3b_coeff_array[map_to][l][m + 1][n] - n3b_coeff_array[map_to][l][m][n]) * + dntemp); } } } //--deri_basis_ij for (int l = 1; l < n3b_knots_array_size[map_to][2] - 1; l++) - knots_for_der[2][l-1] = n3b_knots_array[map_to][2][l]; + knots_for_der[2][l - 1] = n3b_knots_array[map_to][2][l]; for (int l = 0; l < n3b_coeff_array_size[map_to][0] - 1; l++) { - double dntemp = 3/(n3b_knots_array[map_to][2][l + 4] - - n3b_knots_array[map_to][2][l + 1]); - for(int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { - for(int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { + double dntemp = + 3 / (n3b_knots_array[map_to][2][l + 4] - n3b_knots_array[map_to][2][l + 1]); + for (int m = 0; m < n3b_coeff_array_size[map_to][1]; m++) { + for (int n = 0; n < n3b_coeff_array_size[map_to][2]; n++) { coeff_for_der_ij[map_to][l][m][n] = - ((n3b_coeff_array[map_to][l + 1][m][n] - - n3b_coeff_array[map_to][l][m][n]) * dntemp); + ((n3b_coeff_array[map_to][l + 1][m][n] - n3b_coeff_array[map_to][l][m][n]) * + dntemp); } } } @@ -1450,17 +1398,17 @@ void PairUF3::compute(int eflag, int vflag) } } - int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,rij); + int knot_start_index = (this->*get_starting_index_2b)(itype, jtype, rij); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += rij * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += rij * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; - force_2b += rij*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + force_2b += rij * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; fpair = -1 * force_2b / rij; @@ -1476,23 +1424,23 @@ void PairUF3::compute(int eflag, int vflag) f[j][2] -= fz; if (eflag) { - double rth = rsq*rij; + double rth = rsq * rij; evdwl = cached_constants_2b[itype][jtype][knot_start_index][0]; - evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index][1]; - evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index][2]; - evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index][3]; - evdwl += cached_constants_2b[itype][jtype][knot_start_index-1][4]; - evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-1][5]; - evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-1][6]; - evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-1][7]; - evdwl += cached_constants_2b[itype][jtype][knot_start_index-2][8]; - evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-2][9]; - evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-2][10]; - evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-2][11]; - evdwl += cached_constants_2b[itype][jtype][knot_start_index-3][12]; - evdwl += rij*cached_constants_2b[itype][jtype][knot_start_index-3][13]; - evdwl += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; - evdwl += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index][1]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index][2]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index][3]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index - 1][4]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index - 1][5]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index - 1][6]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index - 1][7]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index - 2][8]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index - 2][9]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index - 2][10]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index - 2][11]; + evdwl += cached_constants_2b[itype][jtype][knot_start_index - 3][12]; + evdwl += rij * cached_constants_2b[itype][jtype][knot_start_index - 3][13]; + evdwl += rsq * cached_constants_2b[itype][jtype][knot_start_index - 3][14]; + evdwl += rth * cached_constants_2b[itype][jtype][knot_start_index - 3][15]; }; if (evflag) { @@ -1567,27 +1515,27 @@ void PairUF3::compute(int eflag, int vflag) rik_sq = (del_rki[0] * del_rki[0]) + (del_rki[1] * del_rki[1]) + (del_rki[2] * del_rki[2]); rik = sqrt(rik_sq); - if ((rij <= cut_3b[itype][jtype][ktype]) && - (rik <= cut_3b[itype][ktype][jtype]) && - (rij >= min_cut_3b[itype][jtype][ktype][2]) && - (rik >= min_cut_3b[itype][jtype][ktype][1])) { + if ((rij <= cut_3b[itype][jtype][ktype]) && (rik <= cut_3b[itype][ktype][jtype]) && + (rij >= min_cut_3b[itype][jtype][ktype][2]) && + (rik >= min_cut_3b[itype][jtype][ktype][1])) { del_rkj[0] = x[k][0] - x[j][0]; del_rkj[1] = x[k][1] - x[j][1]; del_rkj[2] = x[k][2] - x[j][2]; - rjk_sq = (del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]); + rjk_sq = + (del_rkj[0] * del_rkj[0]) + (del_rkj[1] * del_rkj[1]) + (del_rkj[2] * del_rkj[2]); rjk = sqrt(rjk_sq); if (rjk >= min_cut_3b[itype][jtype][ktype][0]) { - double rij_th = rij*rij_sq; - double rik_th = rik*rik_sq; - double rjk_th = rjk*rjk_sq; + double rij_th = rij * rij_sq; + double rik_th = rik * rik_sq; + double rjk_th = rjk * rjk_sq; int map_to = map_3b[itype][jtype][ktype]; - int knot_start_index_ij = (this->*get_starting_index_3b)(itype,jtype,ktype,rij,2); - int knot_start_index_ik = (this->*get_starting_index_3b)(itype,jtype,ktype,rik,1); - int knot_start_index_jk = (this->*get_starting_index_3b)(itype,jtype,ktype,rjk,0); + int knot_start_index_ij = (this->*get_starting_index_3b)(itype, jtype, ktype, rij, 2); + int knot_start_index_ik = (this->*get_starting_index_3b)(itype, jtype, ktype, rik, 1); + int knot_start_index_jk = (this->*get_starting_index_3b)(itype, jtype, ktype, rjk, 0); double basis_ij[4]; double basis_ik[4]; double basis_jk[4]; @@ -1597,107 +1545,125 @@ void PairUF3::compute(int eflag, int vflag) //--------------basis_ij basis_ij[0] = cached_constants_3b[map_to][0][knot_start_index_ij - 3][12]; - basis_ij[0] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; - basis_ij[0] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; - basis_ij[0] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 3][15]; + basis_ij[0] += rij * cached_constants_3b[map_to][0][knot_start_index_ij - 3][13]; + basis_ij[0] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij - 3][14]; + basis_ij[0] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij - 3][15]; basis_ij[1] = cached_constants_3b[map_to][0][knot_start_index_ij - 2][8]; - basis_ij[1] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 2][9]; - basis_ij[1] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 2][10]; - basis_ij[1] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 2][11]; + basis_ij[1] += rij * cached_constants_3b[map_to][0][knot_start_index_ij - 2][9]; + basis_ij[1] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij - 2][10]; + basis_ij[1] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij - 2][11]; basis_ij[2] = cached_constants_3b[map_to][0][knot_start_index_ij - 1][4]; - basis_ij[2] += rij*cached_constants_3b[map_to][0][knot_start_index_ij - 1][5]; - basis_ij[2] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij - 1][6]; - basis_ij[2] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij - 1][7]; + basis_ij[2] += rij * cached_constants_3b[map_to][0][knot_start_index_ij - 1][5]; + basis_ij[2] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij - 1][6]; + basis_ij[2] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij - 1][7]; basis_ij[3] = cached_constants_3b[map_to][0][knot_start_index_ij][0]; - basis_ij[3] += rij*cached_constants_3b[map_to][0][knot_start_index_ij][1]; - basis_ij[3] += rij_sq*cached_constants_3b[map_to][0][knot_start_index_ij][2]; - basis_ij[3] += rij_th*cached_constants_3b[map_to][0][knot_start_index_ij][3]; + basis_ij[3] += rij * cached_constants_3b[map_to][0][knot_start_index_ij][1]; + basis_ij[3] += rij_sq * cached_constants_3b[map_to][0][knot_start_index_ij][2]; + basis_ij[3] += rij_th * cached_constants_3b[map_to][0][knot_start_index_ij][3]; //--------------basis_ik basis_ik[0] = cached_constants_3b[map_to][1][knot_start_index_ik - 3][12]; - basis_ik[0] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 3][13]; - basis_ik[0] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 3][14]; - basis_ik[0] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 3][15]; + basis_ik[0] += rik * cached_constants_3b[map_to][1][knot_start_index_ik - 3][13]; + basis_ik[0] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik - 3][14]; + basis_ik[0] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik - 3][15]; basis_ik[1] = cached_constants_3b[map_to][1][knot_start_index_ik - 2][8]; - basis_ik[1] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 2][9]; - basis_ik[1] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 2][10]; - basis_ik[1] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 2][11]; + basis_ik[1] += rik * cached_constants_3b[map_to][1][knot_start_index_ik - 2][9]; + basis_ik[1] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik - 2][10]; + basis_ik[1] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik - 2][11]; basis_ik[2] = cached_constants_3b[map_to][1][knot_start_index_ik - 1][4]; - basis_ik[2] += rik*cached_constants_3b[map_to][1][knot_start_index_ik - 1][5]; - basis_ik[2] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik - 1][6]; - basis_ik[2] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik - 1][7]; + basis_ik[2] += rik * cached_constants_3b[map_to][1][knot_start_index_ik - 1][5]; + basis_ik[2] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik - 1][6]; + basis_ik[2] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik - 1][7]; basis_ik[3] = cached_constants_3b[map_to][1][knot_start_index_ik][0]; - basis_ik[3] += rik*cached_constants_3b[map_to][1][knot_start_index_ik][1]; - basis_ik[3] += rik_sq*cached_constants_3b[map_to][1][knot_start_index_ik][2]; - basis_ik[3] += rik_th*cached_constants_3b[map_to][1][knot_start_index_ik][3]; + basis_ik[3] += rik * cached_constants_3b[map_to][1][knot_start_index_ik][1]; + basis_ik[3] += rik_sq * cached_constants_3b[map_to][1][knot_start_index_ik][2]; + basis_ik[3] += rik_th * cached_constants_3b[map_to][1][knot_start_index_ik][3]; //--------------basis_jk basis_jk[0] = cached_constants_3b[map_to][2][knot_start_index_jk - 3][12]; - basis_jk[0] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; - basis_jk[0] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 3][14]; - basis_jk[0] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 3][15]; + basis_jk[0] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk - 3][13]; + basis_jk[0] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk - 3][14]; + basis_jk[0] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk - 3][15]; basis_jk[1] = cached_constants_3b[map_to][2][knot_start_index_jk - 2][8]; - basis_jk[1] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 2][9]; - basis_jk[1] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 2][10]; - basis_jk[1] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 2][11]; + basis_jk[1] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk - 2][9]; + basis_jk[1] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk - 2][10]; + basis_jk[1] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk - 2][11]; basis_jk[2] = cached_constants_3b[map_to][2][knot_start_index_jk - 1][4]; - basis_jk[2] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk - 1][5]; - basis_jk[2] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk - 1][6]; - basis_jk[2] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk - 1][7]; + basis_jk[2] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk - 1][5]; + basis_jk[2] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk - 1][6]; + basis_jk[2] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk - 1][7]; basis_jk[3] = cached_constants_3b[map_to][2][knot_start_index_jk][0]; - basis_jk[3] += rjk*cached_constants_3b[map_to][2][knot_start_index_jk][1]; - basis_jk[3] += rjk_sq*cached_constants_3b[map_to][2][knot_start_index_jk][2]; - basis_jk[3] += rjk_th*cached_constants_3b[map_to][2][knot_start_index_jk][3]; + basis_jk[3] += rjk * cached_constants_3b[map_to][2][knot_start_index_jk][1]; + basis_jk[3] += rjk_sq * cached_constants_3b[map_to][2][knot_start_index_jk][2]; + basis_jk[3] += rjk_th * cached_constants_3b[map_to][2][knot_start_index_jk][3]; //----------------basis_ij_der basis_ij_der[0] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][6]; - basis_ij_der[0] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; - basis_ij_der[0] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]; + basis_ij_der[0] += + rij * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][7]; + basis_ij_der[0] += + rij_sq * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 3][8]; basis_ij_der[1] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][3]; - basis_ij_der[1] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; - basis_ij_der[1] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; + basis_ij_der[1] += + rij * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][4]; + basis_ij_der[1] += + rij_sq * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 2][5]; basis_ij_der[2] = cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][0]; - basis_ij_der[2] += rij*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; - basis_ij_der[2] += rij_sq*cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; + basis_ij_der[2] += + rij * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][1]; + basis_ij_der[2] += + rij_sq * cached_constants_3b_deri[map_to][0][knot_start_index_ij - 1][2]; //----------------basis_ik_der basis_ik_der[0] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][6]; - basis_ik_der[0] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][7]; - basis_ik_der[0] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][8]; + basis_ik_der[0] += + rik * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][7]; + basis_ik_der[0] += + rik_sq * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 3][8]; basis_ik_der[1] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][3]; - basis_ik_der[1] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][4]; - basis_ik_der[1] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][5]; + basis_ik_der[1] += + rik * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][4]; + basis_ik_der[1] += + rik_sq * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 2][5]; basis_ik_der[2] = cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][0]; - basis_ik_der[2] += rik*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; - basis_ik_der[2] += rik_sq*cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; + basis_ik_der[2] += + rik * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][1]; + basis_ik_der[2] += + rik_sq * cached_constants_3b_deri[map_to][1][knot_start_index_ik - 1][2]; //----------------basis_jk_der basis_jk_der[0] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][6]; - basis_jk_der[0] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; - basis_jk_der[0] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][8]; + basis_jk_der[0] += + rjk * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][7]; + basis_jk_der[0] += + rjk_sq * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 3][8]; basis_jk_der[1] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][3]; - basis_jk_der[1] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][4]; - basis_jk_der[1] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][5]; + basis_jk_der[1] += + rjk * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][4]; + basis_jk_der[1] += + rjk_sq * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 2][5]; basis_jk_der[2] = cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][0]; - basis_jk_der[2] += rjk*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; - basis_jk_der[2] += rjk_sq*cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; + basis_jk_der[2] += + rjk * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][1]; + basis_jk_der[2] += + rjk_sq * cached_constants_3b_deri[map_to][2][knot_start_index_jk - 1][2]; - double triangle_eval[4] = {0,0,0,0}; + double triangle_eval[4] = {0, 0, 0, 0}; int iknot_ij = knot_start_index_ij - 3; int iknot_ik = knot_start_index_ik - 3; @@ -1707,7 +1673,7 @@ void PairUF3::compute(int eflag, int vflag) const double basis_ij_der_i = basis_ij_der[l]; for (int m = 0; m < 4; m++) { const double factor = basis_ij_der_i * basis_ik[m]; - const double* slice = + const double *slice = &coeff_for_der_ij[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[4]; tmp[0] = slice[0] * basis_jk[0]; @@ -1723,7 +1689,7 @@ void PairUF3::compute(int eflag, int vflag) const double basis_ij_i = basis_ij[l]; for (int m = 0; m < 3; m++) { const double factor = basis_ij_i * basis_ik_der[m]; - const double* slice = + const double *slice = &coeff_for_der_ik[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[4]; tmp[0] = slice[0] * basis_jk[0]; @@ -1739,7 +1705,7 @@ void PairUF3::compute(int eflag, int vflag) const double basis_ij_i = basis_ij[l]; for (int m = 0; m < 4; m++) { const double factor = basis_ij_i * basis_ik[m]; - const double* slice = + const double *slice = &coeff_for_der_jk[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[3]; tmp[0] = slice[0] * basis_jk_der[0]; @@ -1797,7 +1763,7 @@ void PairUF3::compute(int eflag, int vflag) const double basis_ij_i = basis_ij[l]; for (int m = 0; m < 4; m++) { const double factor = basis_ij_i * basis_ik[m]; - const double* slice = + const double *slice = &n3b_coeff_array[map_to][iknot_ij + l][iknot_ik + m][iknot_jk]; double tmp[4]; tmp[0] = slice[0] * basis_jk[0]; @@ -1876,36 +1842,36 @@ double PairUF3::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double r = sqrt(rsq); if (r < cut[itype][jtype]) { - int knot_start_index = (this->*get_starting_index_2b)(itype,jtype,r); + int knot_start_index = (this->*get_starting_index_2b)(itype, jtype, r); double force_2b = cached_constants_2b_deri[itype][jtype][knot_start_index - 1][0]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; + force_2b += r * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][1]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 1][2]; force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 2][3]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; + force_2b += r * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][4]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 2][5]; force_2b += cached_constants_2b_deri[itype][jtype][knot_start_index - 3][6]; - force_2b += r*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; - force_2b += rsq*cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; + force_2b += r * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][7]; + force_2b += rsq * cached_constants_2b_deri[itype][jtype][knot_start_index - 3][8]; fforce = factor_lj * force_2b; - double rth = rsq*r; + double rth = rsq * r; value = cached_constants_2b[itype][jtype][knot_start_index][0]; - value += r*cached_constants_2b[itype][jtype][knot_start_index][1]; - value += rsq*cached_constants_2b[itype][jtype][knot_start_index][2]; - value += rth*cached_constants_2b[itype][jtype][knot_start_index][3]; - value += cached_constants_2b[itype][jtype][knot_start_index-1][4]; - value += r*cached_constants_2b[itype][jtype][knot_start_index-1][5]; - value += rsq*cached_constants_2b[itype][jtype][knot_start_index-1][6]; - value += rth*cached_constants_2b[itype][jtype][knot_start_index-1][7]; - value += cached_constants_2b[itype][jtype][knot_start_index-2][8]; - value += r*cached_constants_2b[itype][jtype][knot_start_index-2][9]; - value += rsq*cached_constants_2b[itype][jtype][knot_start_index-2][10]; - value += rth*cached_constants_2b[itype][jtype][knot_start_index-2][11]; - value += cached_constants_2b[itype][jtype][knot_start_index-3][12]; - value += r*cached_constants_2b[itype][jtype][knot_start_index-3][13]; - value += rsq*cached_constants_2b[itype][jtype][knot_start_index-3][14]; - value += rth*cached_constants_2b[itype][jtype][knot_start_index-3][15]; + value += r * cached_constants_2b[itype][jtype][knot_start_index][1]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index][2]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index][3]; + value += cached_constants_2b[itype][jtype][knot_start_index - 1][4]; + value += r * cached_constants_2b[itype][jtype][knot_start_index - 1][5]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index - 1][6]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index - 1][7]; + value += cached_constants_2b[itype][jtype][knot_start_index - 2][8]; + value += r * cached_constants_2b[itype][jtype][knot_start_index - 2][9]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index - 2][10]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index - 2][11]; + value += cached_constants_2b[itype][jtype][knot_start_index - 3][12]; + value += r * cached_constants_2b[itype][jtype][knot_start_index - 3][13]; + value += rsq * cached_constants_2b[itype][jtype][knot_start_index - 3][14]; + value += rth * cached_constants_2b[itype][jtype][knot_start_index - 3][15]; } return factor_lj * value; @@ -1919,9 +1885,10 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //***setflag_3b - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //knot_spacing_type_2b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //knot_spacing_type_2b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * - sizeof(int); //knot_spacing_type_3b + sizeof(int); //knot_spacing_type_3b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //cut @@ -1933,52 +1900,55 @@ double PairUF3::memory_usage() bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * 3 * sizeof(double); //min_cut_3b - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b + bytes += + (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(double); //knot_spacing_2b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * - sizeof(double); //knot_spacing_3b + sizeof(double); //knot_spacing_3b bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_knots_2b * - sizeof(double); //n2b_knots_array + sizeof(double); //n2b_knots_array bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * - sizeof(double); //n2b_coeff_array + sizeof(double); //n2b_coeff_array - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_knots_array_size - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * sizeof(int); //n2b_coeff_array_size - - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * - 16 * sizeof(double); //cached_constants_2b, - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b-1) * - 9 * sizeof(double); //cached_constants_2b_deri + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //n2b_knots_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //n2b_coeff_array_size + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * max_num_coeff_2b * 16 * + sizeof(double); //cached_constants_2b, + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (max_num_coeff_2b - 1) * 9 * + sizeof(double); //cached_constants_2b_deri if (pot_3b) { - bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * - (num_of_elements + 1) * sizeof(int); //map_3b + bytes += (double) (num_of_elements + 1) * (num_of_elements + 1) * (num_of_elements + 1) * + sizeof(int); //map_3b - bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * sizeof(double); //n3b_knots_array + bytes += (double) tot_interaction_count_3b * 3 * max_num_knots_3b * + sizeof(double); //n3b_knots_array bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * - max_num_coeff_3b * sizeof(double); //n3b_coeff_array + max_num_coeff_3b * sizeof(double); //n3b_coeff_array - bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size - bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_knots_array_size + bytes += (double) tot_interaction_count_3b * 3 * sizeof(int); //n3b_coeff_array_size - bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b - * max_num_coeff_3b * 3 * sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij - - bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16 - * sizeof(double); //cached_constants_3b - bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16 - * sizeof(double); //cached_constants_3b_deri + bytes += (double) tot_interaction_count_3b * max_num_coeff_3b * max_num_coeff_3b * + max_num_coeff_3b * 3 * + sizeof(double); //coeff_for_der_jk coeff_for_der_ik coeff_for_der_ij + bytes += (double) tot_interaction_count_3b * 3 * max_num_coeff_3b * 16 * + sizeof(double); //cached_constants_3b + bytes += (double) tot_interaction_count_3b * 3 * (max_num_coeff_3b - 1) * 16 * + sizeof(double); //cached_constants_3b_deri } bytes += (double) maxshort * sizeof(int); //neighshort - bytes += (double) 6 * sizeof(int); //maxshort, bsplines_created, nbody_flag, - //max_num_knots_2b, max_num_coeff_2b, - //max_num_knots_3b, max_num_coeff_3b - bytes += (double) 1 * sizeof(bool); //pot_3b + bytes += (double) 6 * sizeof(int); //maxshort, bsplines_created, nbody_flag, + //max_num_knots_2b, max_num_coeff_2b, + //max_num_knots_3b, max_num_coeff_3b + bytes += (double) 1 * sizeof(bool); //pot_3b return bytes; } From a6d51b7cc81bc15de450c142c8512de564b0a4a6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 01:04:09 -0400 Subject: [PATCH 249/258] follow LAMMPS programming style more closely --- src/ML-UF3/pair_uf3.cpp | 7 +++++++ src/ML-UF3/pair_uf3.h | 17 ++++++++--------- 2 files changed, 15 insertions(+), 9 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index 8efc18a2d9..c1b4a2f688 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -59,6 +59,13 @@ PairUF3::PairUF3(LAMMPS *lmp) : centroidstressflag = CENTROID_AVAIL; manybody_flag = 1; bsplines_created = 0; + pot_3b = false; + nbody_flag = 3; + max_num_knots_2b = 0; + max_num_coeff_2b = 0; + max_num_knots_3b = 0; + max_num_coeff_3b = 0; + tot_interaction_count_3b = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h index 9c6ec5022f..58a951c4c2 100644 --- a/src/ML-UF3/pair_uf3.h +++ b/src/ML-UF3/pair_uf3.h @@ -42,7 +42,6 @@ class PairUF3 : public Pair { void init_list(int, class NeighList *) override; // needed for ptr to full neigh list double init_one(int, int) override; // needed for cutoff radius for neighbour list double single(int, int, int, int, double, double, double, double &) override; - double memory_usage() override; protected: @@ -57,7 +56,7 @@ class PairUF3 : public Pair { int ***map_3b; double ***n3b_knots_array, ****n3b_coeff_array; int **n3b_knots_array_size, **n3b_coeff_array_size; - double ****coeff_for_der_jk, ****coeff_for_der_ik,****coeff_for_der_ij; + double ****coeff_for_der_jk, ****coeff_for_der_ik, ****coeff_for_der_ij; double ****cached_constants_3b, ****cached_constants_3b_deri; int *neighshort, maxshort; // short neighbor list array for 3body interaction @@ -66,6 +65,7 @@ class PairUF3 : public Pair { void communicate(); int bsplines_created; bool pot_3b; + virtual void allocate(); void create_bsplines(); void create_cached_constants_2b(); @@ -80,16 +80,15 @@ class PairUF3 : public Pair { int (PairUF3::*get_starting_index_2b)(int i, int j, double r); int (PairUF3::*get_starting_index_3b)(int i, int j, int k, double r, int knot_dim); - int nbody_flag = 3; - int max_num_knots_2b = 0; - int max_num_coeff_2b = 0; - int max_num_knots_3b = 0; - int max_num_coeff_3b = 0; - int tot_interaction_count_3b = 0; + int nbody_flag; + int max_num_knots_2b; + int max_num_coeff_2b; + int max_num_knots_3b; + int max_num_coeff_3b; + int tot_interaction_count_3b; }; } // namespace LAMMPS_NS #endif #endif - From c7f386ce9fb2cd90c9b208cadb17f411d4f5799c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 01:13:36 -0400 Subject: [PATCH 250/258] fix missing arguments and cut-n-paste error reported by coverity scan --- src/ML-UF3/pair_uf3.cpp | 30 +++++++++++++----------------- 1 file changed, 13 insertions(+), 17 deletions(-) diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp index c1b4a2f688..a952403287 100644 --- a/src/ML-UF3/pair_uf3.cpp +++ b/src/ML-UF3/pair_uf3.cpp @@ -288,8 +288,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) //2B block if (fp2nd_line.count() != 6) error->all(FLERR, - "UF3: Expected 6 words on line {} of {} file " - "but found {} word/s", + "UF3: Expected 6 words on line {} of {} file but found {} word/s", line_counter, potf_name, fp2nd_line.count()); //get the elements @@ -476,8 +475,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (fp7th_line.count() != 3) error->all(FLERR, "UF3: Expected 3 numbers on 7th line => " - "SHAPE_OF_COEFF_MATRIX[I][J][K] " - "found {} numbers", + "SHAPE_OF_COEFF_MATRIX[I][J][K] found {} numbers", fp7th_line.count()); int coeff_matrix_dim1 = fp7th_line.next_int(); @@ -609,10 +607,9 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (fp4th_line.count() != num_knots_2b) error->all(FLERR, - "UF3: Error readig the 2B potential block for {}-{}\n" - "Expecter {} numbers on 4th line of the block but found {} " - "numbers", - num_knots_2b, fp4th_line.count()); + "UF3: Error reading the 2B potential block for {}-{}\n" + "Expected {} numbers on 4th line of the block but found {} numbers", + element1, element2, num_knots_2b, fp4th_line.count()); for (int k = 0; k < num_knots_2b; k++) { n2b_knots_array[itype][jtype][k] = fp4th_line.next_double(); @@ -633,10 +630,9 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (fp6th_line.count() != num_of_coeff_2b) error->all(FLERR, - "UF3: Error readig the 2B potential block for {}-{}\n" - "Expecter {} numbers on 6th line of the block but found {} " - "numbers", - num_knots_2b, fp4th_line.count()); + "UF3: Error reading the 2B potential block for {}-{}\n" + "Expected {} numbers on 6th line of the block but found {} numbers", + element1, element2, num_of_coeff_2b, fp6th_line.count()); for (int k = 0; k < num_of_coeff_2b; k++) { n2b_coeff_array[itype][jtype][k] = fp6th_line.next_double(); @@ -646,8 +642,8 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) if (num_knots_2b != num_of_coeff_2b + 4) error->all(FLERR, "UF3: {}-{} interaction block has incorrect knot and " - "coeff data nknots!=ncoeffs + 3 + 1", - element1, element2); + "coeff data nknots (={}) != ncoeffs (={}) + 3 + 1", + element1, element2, num_knots_2b, num_of_coeff_2b); setflag[itype][jtype] = 1; setflag[jtype][itype] = 1; @@ -710,7 +706,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp4th_line(temp_line); if (fp4th_line.count() != num_knots_3b_jk) error->all(FLERR, - "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "UF3: Error reading the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 4th line of the block but found {} " "numbers", element1, element2, element3, num_knots_3b_jk, fp4th_line.count()); @@ -733,7 +729,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp5th_line(temp_line); if (fp5th_line.count() != num_knots_3b_ik) error->all(FLERR, - "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "UF3: Error reading the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 5th line of the block but found {} " "numbers", element1, element2, element3, num_knots_3b_ik, fp5th_line.count()); @@ -756,7 +752,7 @@ void PairUF3::uf3_read_unified_pot_file(char *potf_name) ValueTokenizer fp6th_line(temp_line); if (fp6th_line.count() != num_knots_3b_ij) error->all(FLERR, - "UF3: Error readig the 3B potential block for {}-{}-{}\n" + "UF3: Error reading the 3B potential block for {}-{}-{}\n" "Expected {} numbers on 6th line of the block but found {} " "numbers", element1, element2, element3, num_knots_3b_ij, fp6th_line.count()); From fe13768fa4b46681eef1db48223ccc804cc07eee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 01:16:50 -0400 Subject: [PATCH 251/258] remove unused class member --- src/DPD-BASIC/pair_dpd_coul_slater_long.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.h b/src/DPD-BASIC/pair_dpd_coul_slater_long.h index c5fb975fbe..99498b4a95 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.h +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.h @@ -51,7 +51,7 @@ class PairDPDCoulSlaterLong : public Pair { double **a0, **gamma; double **sigma; class RanMars *random; - double cut_coul, qdist; + double cut_coul; double lamda; double g_ewald; From 6b4254504492502ab2567578c0c051b5c427b364 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 07:51:49 -0600 Subject: [PATCH 252/258] fix errors in fix amoeba/pitorsion doc page --- doc/src/fix_amoeba_bitorsion.rst | 23 ++++++++++++++--------- doc/src/fix_amoeba_pitorsion.rst | 17 ++++++++--------- tools/tinker/tinker2lmp.py | 4 ++-- 3 files changed, 24 insertions(+), 20 deletions(-) diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst index a9abaf19ce..057c5cf550 100644 --- a/doc/src/fix_amoeba_bitorsion.rst +++ b/doc/src/fix_amoeba_bitorsion.rst @@ -35,7 +35,11 @@ the implementation of AMOEBA and HIPPO in LAMMPS. Bitorsion interactions add additional potential energy contributions to pairs of overlapping phi-psi dihedrals of amino-acids, which are -important to properly represent their conformational behavior. +important to properly represent their conformational behavior. Each +bitorsion interaction is thus defined for a 5-tuple of atoms +:math:`IJKLM` with bonds between successive atoms in the list, +i.e. two overlapping dihedral interactions for atoms :math:`IJKL` and +:math:`JKLM`. The examples/amoeba directory has a sample input script and data file for ubiquitin, which illustrates use of the fix amoeba/bitorsion @@ -68,14 +72,15 @@ lines: [...] N 3 314 315 317 318 330 -The first column is an index from 1 to :math:`N` to enumerate the bitorsion -5-atom tuples; it is ignored by LAMMPS. The second column is the -*type* of the interaction; it is an index into the bitorsion force -field file. The remaining 5 columns are the atom IDs of the atoms in -the two 4-atom dihedrals that overlap to create the bitorsion 5-body -interaction. Note that the *bitorsions* and *BiTorsions* keywords for -the header and body sections match those specified in the -:doc:`read_data ` command following the data file name. +The first column is an index from 1 to :math:`N` to enumerate the +bitorsion 5-atom tuples; it is ignored by LAMMPS. The second column +is the *type* of the interaction; it is an index into the bitorsion +force field file. The remaining 5 columns are the atom IDs of the +atoms (in order) for the 5-tuple :math:`IJKLM`, as described above. + +Note that the *bitorsions* and *BiTorsions* keywords for the header +and body sections match those specified in the :doc:`read_data +` command following the data file name. The data file should be generated by using the tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst index 484c1015c8..b76c98327d 100644 --- a/doc/src/fix_amoeba_pitorsion.rst +++ b/doc/src/fix_amoeba_pitorsion.rst @@ -57,7 +57,7 @@ should have two lines like these in its header section: M pitorsion types N pitorsions -where :math:`N` is the number of pitorsion 5-body interactions and :math:`M` is +where :math:`N` is the number of pitorsion 6-body interactions and :math:`M` is the number of pitorsion types. It should also have two sections in the body of the data file like these with :math:`M` and :math:`N` lines each: @@ -79,16 +79,15 @@ of the data file like these with :math:`M` and :math:`N` lines each: [...] N 3 314 315 317 318 330 -For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` to -enumerate the pitorsion types. The second column is the single +For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` +to enumerate the pitorsion types. The second column is the single prefactor coefficient needed for each type. -For PiTorsions, the first column is an index from 1 to :math:`N` to enumerate -the pitorsion 5-atom tuples; it is ignored by LAMMPS. The second -column is the "type" of the interaction; it is an index into the -PiTorsion Coeffs. The remaining 5 columns are the atom IDs of the -atoms in the two 4-atom dihedrals that overlap to create the pitorsion -5-body interaction. +For PiTorsions, the first column is an index from 1 to :math:`N` to +enumerate the pitorsion 6-atom tuples; it is ignored by LAMMPS. The +second column is the "type" of the interaction; it is an index into +the PiTorsion Coeffs. The remaining 6 columns are the atom IDs of the +atoms (in order) for the 6-tuple :math:`IJKLMN`, as described above. Note that the *pitorsion types* and *pitorsions* and *PiTorsion Coeffs* and *PiTorsions* keywords for the header and body sections of diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py index e3ae59748c..3cb9160119 100644 --- a/tools/tinker/tinker2lmp.py +++ b/tools/tinker/tinker2lmp.py @@ -923,7 +923,7 @@ for atom1,atom2,atom3 in alist: elif (c3,c2,c1) in ubdict: ublist.append((atom3,atom2,atom1)) -# create pitorslist = list of 6-body interactions +# create pitorsionlist = list of 6-body interactions # based on central bond, each bond atom is bonded to exactly 2 other atoms # avoid double counting by requiring atom1 < atom2 # NOTE: need more info on how to order the 6 atoms for Tinker to compute on @@ -962,7 +962,7 @@ for atom1 in id: pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6)) -# create bitorslist = list of 5-body interactions +# create bitorsionlist = list of 5-body interactions # generate topology via double loop over neighbors of central atom3 # additional double loop over bonds of atom2 and bonds of atom4 # avoid double counting the reverse bitorsion by use of btdict dictionary From d0da16070b50b191f6ac5bdbe8f522e251d25db2 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 08:00:50 -0600 Subject: [PATCH 253/258] one more change --- doc/src/fix_amoeba_pitorsion.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst index b76c98327d..936eba762d 100644 --- a/doc/src/fix_amoeba_pitorsion.rst +++ b/doc/src/fix_amoeba_pitorsion.rst @@ -74,10 +74,10 @@ of the data file like these with :math:`M` and :math:`N` lines each: PiTorsions - 1 1 8 10 12 18 20 - 2 5 18 20 22 25 27 + 1 1 2 4 3 20 21 24 + 2 5 21 23 22 37 38 41 [...] - N 3 314 315 317 318 330 + N 7 27 29 28 30 35 36 For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` to enumerate the pitorsion types. The second column is the single From 7dae9c05baf908fcb2be94ed6823727a233b6813 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 08:59:09 -0600 Subject: [PATCH 254/258] changes for triclinic function ptr init --- src/dump_custom.cpp | 135 ++++++++++++++++++++++++++++---------------- 1 file changed, 86 insertions(+), 49 deletions(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 45e8ca4dc1..0ca88fdc7f 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -293,7 +293,7 @@ void DumpCustom::init_style() domain->boundary_string(boundstr); - // setup function ptrs + // setup function ptrs for writing header and file format if (binary && domain->triclinic == 0) header_choice = &DumpCustom::header_binary; @@ -312,6 +312,67 @@ void DumpCustom::init_style() else if (buffer_flag == 1) write_choice = &DumpCustom::write_string; else write_choice = &DumpCustom::write_lines; + // if triclinic_general = 1, change any affected pack_choice function ptrs + + if (triclinic_general == 1) { + for (int n = 0; n < size_one; n++) { + if (pack_choice[n] == &DumpCustom::pack_x) + pack_choice[n] = &DumpCustom::pack_x_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_y) + pack_choice[n] = &DumpCustom::pack_y_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_z) + pack_choice[n] = &DumpCustom::pack_z_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_xs) + pack_choice[n] = &DumpCustom::pack_xs_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_ys) + pack_choice[n] = &DumpCustom::pack_ys_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_zs) + pack_choice[n] = &DumpCustom::pack_zs_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_xu || + pack_choice[n] == &DumpCustom::pack_xu_triclinic) + pack_choice[n] = &DumpCustom::pack_xu_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_yu || + pack_choice[n] == &DumpCustom::pack_yu_triclinic) + pack_choice[n] = &DumpCustom::pack_yu_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_zu || + pack_choice[n] == &DumpCustom::pack_zu_triclinic) + pack_choice[n] = &DumpCustom::pack_zu_triclinic_general; + + else if (pack_choice[n] == &DumpCustom::pack_vx) + pack_choice[n] = &DumpCustom::pack_vx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_vy) + pack_choice[n] = &DumpCustom::pack_vy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_vz) + pack_choice[n] = &DumpCustom::pack_vz_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_fx) + pack_choice[n] = &DumpCustom::pack_fx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_fy) + pack_choice[n] = &DumpCustom::pack_fy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_fz) + pack_choice[n] = &DumpCustom::pack_fz_triclinic_general; + + else if (pack_choice[n] == &DumpCustom::pack_mux) + pack_choice[n] = &DumpCustom::pack_mux_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_muy) + pack_choice[n] = &DumpCustom::pack_muy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_muz) + pack_choice[n] = &DumpCustom::pack_muz_triclinic_general; + + else if (pack_choice[n] == &DumpCustom::pack_angmomx) + pack_choice[n] = &DumpCustom::pack_angmomx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_angmomy) + pack_choice[n] = &DumpCustom::pack_angmomy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_angmomz) + pack_choice[n] = &DumpCustom::pack_angmomz_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_tqx) + pack_choice[n] = &DumpCustom::pack_tqx_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_tqy) + pack_choice[n] = &DumpCustom::pack_tqy_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_tqz) + pack_choice[n] = &DumpCustom::pack_tqz_triclinic_general; + } + } + // find current ptr for each compute,fix,variable and custom atom property // check that fix frequency is acceptable @@ -1342,42 +1403,33 @@ int DumpCustom::parse_fields(int narg, char **arg) vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"x") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_x_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_x; + pack_choice[iarg] = &DumpCustom::pack_x; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"y") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_y_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_y; + pack_choice[iarg] = &DumpCustom::pack_y; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"z") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_z_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_z; + pack_choice[iarg] = &DumpCustom::pack_z; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xs") == 0) { - if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic; - else pack_choice[iarg] = &DumpCustom::pack_xs; + pack_choice[iarg] = &DumpCustom::pack_xs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"ys") == 0) { - if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ys_triclinic; - else pack_choice[iarg] = &DumpCustom::pack_ys; + pack_choice[iarg] = &DumpCustom::pack_ys; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"zs") == 0) { - if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic; - else pack_choice[iarg] = &DumpCustom::pack_zs; + pack_choice[iarg] = &DumpCustom::pack_zs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xu") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic_general; - else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic; else pack_choice[iarg] = &DumpCustom::pack_xu; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"yu") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic_general; - else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_yu_triclinic; else pack_choice[iarg] = &DumpCustom::pack_yu; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"zu") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic_general; - else if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zu_triclinic; else pack_choice[iarg] = &DumpCustom::pack_zu; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xsu") == 0) { @@ -1404,28 +1456,22 @@ int DumpCustom::parse_fields(int narg, char **arg) vtype[iarg] = Dump::INT; } else if (strcmp(arg[iarg],"vx") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_vx; + pack_choice[iarg] = &DumpCustom::pack_vx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"vy") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_vy; + pack_choice[iarg] = &DumpCustom::pack_vy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"vz") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_vz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_vz; + pack_choice[iarg] = &DumpCustom::pack_vz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"fx") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_fx; + pack_choice[iarg] = &DumpCustom::pack_fx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"fy") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_fy; + pack_choice[iarg] = &DumpCustom::pack_fy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"fz") == 0) { - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_fz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_fz; + pack_choice[iarg] = &DumpCustom::pack_fz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"q") == 0) { @@ -1437,20 +1483,17 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"mux") == 0) { if (!atom->mu_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_mux_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_mux; + pack_choice[iarg] = &DumpCustom::pack_mux; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"muy") == 0) { if (!atom->mu_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_muy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_muy; + pack_choice[iarg] = &DumpCustom::pack_muy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"muz") == 0) { if (!atom->mu_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_muz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_muz; + pack_choice[iarg] = &DumpCustom::pack_muz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"mu") == 0) { if (!atom->mu_flag) @@ -1490,39 +1533,33 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"angmomx") == 0) { if (!atom->angmom_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_angmomx; + pack_choice[iarg] = &DumpCustom::pack_angmomx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"angmomy") == 0) { if (!atom->angmom_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_angmomy; + pack_choice[iarg] = &DumpCustom::pack_angmomy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"angmomz") == 0) { if (!atom->angmom_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_angmomz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_angmomz; + pack_choice[iarg] = &DumpCustom::pack_angmomz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"tqx") == 0) { if (!atom->torque_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqx_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_tqx; + pack_choice[iarg] = &DumpCustom::pack_tqx; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"tqy") == 0) { if (!atom->torque_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqy_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_tqy; + pack_choice[iarg] = &DumpCustom::pack_tqy; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"tqz") == 0) { if (!atom->torque_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_tqz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_tqz; + pack_choice[iarg] = &DumpCustom::pack_tqz; vtype[iarg] = Dump::DOUBLE; // compute or fix or variable or custom vector/array From fc539b46ea6f8356dce949ba42fc07a78fc38963 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 09:23:04 -0600 Subject: [PATCH 255/258] change all function ptrs and 2 example dump files --- examples/triclinic/dump.8Apr24.general.g++.1 | 4 +- examples/triclinic/dump.8Apr24.general.g++.4 | 4 +- src/dump_custom.cpp | 95 ++++++++++++++++---- 3 files changed, 82 insertions(+), 21 deletions(-) diff --git a/examples/triclinic/dump.8Apr24.general.g++.1 b/examples/triclinic/dump.8Apr24.general.g++.1 index 4e7a7d08e0..2452b17086 100644 --- a/examples/triclinic/dump.8Apr24.general.g++.1 +++ b/examples/triclinic/dump.8Apr24.general.g++.1 @@ -7,5 +7,5 @@ ITEM: BOX BOUNDS abc origin pp pp pp 9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00 9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00 ITEM: ATOMS id type x y z -1 1 0.141421 0.141421 0.1 -2 1 0.565685 0.565685 0.3 +1 1 0.2 -1.38778e-17 0.1 +2 1 0.8 -1.11022e-16 0.3 diff --git a/examples/triclinic/dump.8Apr24.general.g++.4 b/examples/triclinic/dump.8Apr24.general.g++.4 index 4e7a7d08e0..2452b17086 100644 --- a/examples/triclinic/dump.8Apr24.general.g++.4 +++ b/examples/triclinic/dump.8Apr24.general.g++.4 @@ -7,5 +7,5 @@ ITEM: BOX BOUNDS abc origin pp pp pp 9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00 9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00 ITEM: ATOMS id type x y z -1 1 0.141421 0.141421 0.1 -2 1 0.565685 0.565685 0.3 +1 1 0.2 -1.38778e-17 0.1 +2 1 0.8 -1.11022e-16 0.3 diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 0ca88fdc7f..53366d46f4 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -240,7 +240,7 @@ DumpCustom::~DumpCustom() void DumpCustom::init_style() { - // assemble ITEMS: column string from defaults and user values + // assemble ITEMS column string from defaults and user values delete[] columns; std::string combined; @@ -312,7 +312,68 @@ void DumpCustom::init_style() else if (buffer_flag == 1) write_choice = &DumpCustom::write_string; else write_choice = &DumpCustom::write_lines; - // if triclinic_general = 1, change any affected pack_choice function ptrs + // triclinic_general can be toggled by dump_modify before or between run + // change any affected pack_choice function ptrs + + if (triclinic_general == 0) { + for (int n = 0; n < size_one; n++) { + if (pack_choice[n] == &DumpCustom::pack_x_triclinic_general) + pack_choice[n] = &DumpCustom::pack_x; + else if (pack_choice[n] == &DumpCustom::pack_y_triclinic_general) + pack_choice[n] = &DumpCustom::pack_y; + else if (pack_choice[n] == &DumpCustom::pack_z_triclinic_general) + pack_choice[n] = &DumpCustom::pack_z; + else if (pack_choice[n] == &DumpCustom::pack_xu_triclinic_general) { + if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_xu_triclinic; + else pack_choice[n] == &DumpCustom::pack_xu; + } else if (pack_choice[n] == &DumpCustom::pack_yu_triclinic_general) { + if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_yu_triclinic; + else pack_choice[n] == &DumpCustom::pack_yu; + } else if (pack_choice[n] == &DumpCustom::pack_zu_triclinic_general) { + if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_zu_triclinic; + else pack_choice[n] == &DumpCustom::pack_zu; + } + + else if (pack_choice[n] == &DumpCustom::pack_vx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_vx; + else if (pack_choice[n] == &DumpCustom::pack_vy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_vy; + else if (pack_choice[n] == &DumpCustom::pack_vz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_vz; + else if (pack_choice[n] == &DumpCustom::pack_fx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_fx; + else if (pack_choice[n] == &DumpCustom::pack_fy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_fy; + else if (pack_choice[n] == &DumpCustom::pack_fz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_fz; + + else if (pack_choice[n] == &DumpCustom::pack_mux_triclinic_general) + pack_choice[n] = &DumpCustom::pack_mux; + else if (pack_choice[n] == &DumpCustom::pack_muy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_muy; + else if (pack_choice[n] == &DumpCustom::pack_muz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_muz; + + else if (pack_choice[n] == &DumpCustom::pack_omegax_triclinic_general) + pack_choice[n] = &DumpCustom::pack_omegax; + else if (pack_choice[n] == &DumpCustom::pack_omegay_triclinic_general) + pack_choice[n] = &DumpCustom::pack_omegay; + else if (pack_choice[n] == &DumpCustom::pack_omegaz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_omegaz; + else if (pack_choice[n] == &DumpCustom::pack_angmomx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_angmomx; + else if (pack_choice[n] == &DumpCustom::pack_angmomy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_angmomy; + else if (pack_choice[n] == &DumpCustom::pack_angmomz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_angmomz; + else if (pack_choice[n] == &DumpCustom::pack_tqx_triclinic_general) + pack_choice[n] = &DumpCustom::pack_tqx; + else if (pack_choice[n] == &DumpCustom::pack_tqy_triclinic_general) + pack_choice[n] = &DumpCustom::pack_tqy; + else if (pack_choice[n] == &DumpCustom::pack_tqz_triclinic_general) + pack_choice[n] = &DumpCustom::pack_tqz; + } + } if (triclinic_general == 1) { for (int n = 0; n < size_one; n++) { @@ -322,12 +383,6 @@ void DumpCustom::init_style() pack_choice[n] = &DumpCustom::pack_y_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_z) pack_choice[n] = &DumpCustom::pack_z_triclinic_general; - else if (pack_choice[n] == &DumpCustom::pack_xs) - pack_choice[n] = &DumpCustom::pack_xs_triclinic_general; - else if (pack_choice[n] == &DumpCustom::pack_ys) - pack_choice[n] = &DumpCustom::pack_ys_triclinic_general; - else if (pack_choice[n] == &DumpCustom::pack_zs) - pack_choice[n] = &DumpCustom::pack_zs_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_xu || pack_choice[n] == &DumpCustom::pack_xu_triclinic) pack_choice[n] = &DumpCustom::pack_xu_triclinic_general; @@ -357,7 +412,13 @@ void DumpCustom::init_style() pack_choice[n] = &DumpCustom::pack_muy_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_muz) pack_choice[n] = &DumpCustom::pack_muz_triclinic_general; - + + else if (pack_choice[n] == &DumpCustom::pack_omegax) + pack_choice[n] = &DumpCustom::pack_omegax_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_omegay) + pack_choice[n] = &DumpCustom::pack_omegay_triclinic_general; + else if (pack_choice[n] == &DumpCustom::pack_omegaz) + pack_choice[n] = &DumpCustom::pack_omegaz_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_angmomx) pack_choice[n] = &DumpCustom::pack_angmomx_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_angmomy) @@ -1412,12 +1473,15 @@ int DumpCustom::parse_fields(int narg, char **arg) pack_choice[iarg] = &DumpCustom::pack_z; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xs") == 0) { - pack_choice[iarg] = &DumpCustom::pack_xs; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic; + else pack_choice[iarg] = &DumpCustom::pack_xs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"ys") == 0) { - pack_choice[iarg] = &DumpCustom::pack_ys; + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ys_triclinic; + else pack_choice[iarg] = &DumpCustom::pack_ys; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"zs") == 0) { + if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic; pack_choice[iarg] = &DumpCustom::pack_zs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xu") == 0) { @@ -1514,20 +1578,17 @@ int DumpCustom::parse_fields(int narg, char **arg) } else if (strcmp(arg[iarg],"omegax") == 0) { if (!atom->omega_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegax_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_omegax; + pack_choice[iarg] = &DumpCustom::pack_omegax; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"omegay") == 0) { if (!atom->omega_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegay_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_omegay; + pack_choice[iarg] = &DumpCustom::pack_omegay; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"omegaz") == 0) { if (!atom->omega_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); - if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegaz_triclinic_general; - else pack_choice[iarg] = &DumpCustom::pack_omegaz; + pack_choice[iarg] = &DumpCustom::pack_omegaz; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"angmomx") == 0) { From de684a15b67eccab0c02be295d0c45c2cd760ba0 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 09:33:12 -0600 Subject: [PATCH 256/258] typo code change --- src/dump_custom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 53366d46f4..a6f42381cc 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -1482,7 +1482,7 @@ int DumpCustom::parse_fields(int narg, char **arg) vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"zs") == 0) { if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic; - pack_choice[iarg] = &DumpCustom::pack_zs; + else pack_choice[iarg] = &DumpCustom::pack_zs; vtype[iarg] = Dump::DOUBLE; } else if (strcmp(arg[iarg],"xu") == 0) { if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xu_triclinic; From eba1599f9cf8f4ea2b2b2b10e01c54ca794b24c0 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 21 Jun 2024 09:35:10 -0600 Subject: [PATCH 257/258] typo comment change --- src/dump_custom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index a6f42381cc..3b8b2bc418 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -312,7 +312,7 @@ void DumpCustom::init_style() else if (buffer_flag == 1) write_choice = &DumpCustom::write_string; else write_choice = &DumpCustom::write_lines; - // triclinic_general can be toggled by dump_modify before or between run + // triclinic_general can be toggled by dump_modify before or between runs // change any affected pack_choice function ptrs if (triclinic_general == 0) { From cf2dede47f6aab4d01ecf4e084ea8de79ce49181 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 21 Jun 2024 12:20:59 -0400 Subject: [PATCH 258/258] whitespace --- src/dump_custom.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 3b8b2bc418..dcd76f3cd1 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -314,7 +314,7 @@ void DumpCustom::init_style() // triclinic_general can be toggled by dump_modify before or between runs // change any affected pack_choice function ptrs - + if (triclinic_general == 0) { for (int n = 0; n < size_one; n++) { if (pack_choice[n] == &DumpCustom::pack_x_triclinic_general) @@ -333,7 +333,7 @@ void DumpCustom::init_style() if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_zu_triclinic; else pack_choice[n] == &DumpCustom::pack_zu; } - + else if (pack_choice[n] == &DumpCustom::pack_vx_triclinic_general) pack_choice[n] = &DumpCustom::pack_vx; else if (pack_choice[n] == &DumpCustom::pack_vy_triclinic_general) @@ -405,14 +405,14 @@ void DumpCustom::init_style() pack_choice[n] = &DumpCustom::pack_fy_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_fz) pack_choice[n] = &DumpCustom::pack_fz_triclinic_general; - + else if (pack_choice[n] == &DumpCustom::pack_mux) pack_choice[n] = &DumpCustom::pack_mux_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_muy) pack_choice[n] = &DumpCustom::pack_muy_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_muz) pack_choice[n] = &DumpCustom::pack_muz_triclinic_general; - + else if (pack_choice[n] == &DumpCustom::pack_omegax) pack_choice[n] = &DumpCustom::pack_omegax_triclinic_general; else if (pack_choice[n] == &DumpCustom::pack_omegay)