From 16eab647d44680e9962118c3e1211850cb529b5c Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Mon, 1 Jun 2020 15:42:45 +0100 Subject: [PATCH 01/79] Added fix bond/create/angle code and docu --- doc/src/Commands_fix.rst | 1 + doc/src/fix_bond_create.rst | 28 +++++- src/MC/fix_bond_create.cpp | 32 +++++++ src/MC/fix_bond_create.h | 5 + src/MC/fix_bond_create_angle.cpp | 151 +++++++++++++++++++++++++++++++ src/MC/fix_bond_create_angle.h | 40 ++++++++ 6 files changed, 252 insertions(+), 5 deletions(-) create mode 100644 src/MC/fix_bond_create_angle.cpp create mode 100644 src/MC/fix_bond_create_angle.h diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 3df8690af9..8b47325f02 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -42,6 +42,7 @@ OPT. * :doc:`bocs ` * :doc:`bond/break ` * :doc:`bond/create ` + * :doc:`bond/create/angle ` * :doc:`bond/react ` * :doc:`bond/swap ` * :doc:`box/relax ` diff --git a/doc/src/fix_bond_create.rst b/doc/src/fix_bond_create.rst index 0c48a800c9..fab5d6f0f0 100644 --- a/doc/src/fix_bond_create.rst +++ b/doc/src/fix_bond_create.rst @@ -2,6 +2,8 @@ fix bond/create command ======================= +fix bond/create/angle command +============================= Syntax """""" @@ -17,8 +19,8 @@ Syntax * Rmin = 2 atoms separated by less than Rmin can bond (distance units) * bondtype = type of created bonds * zero or more keyword/value pairs may be appended to args -* keyword = *iparam* or *jparam* or *prob* or *atype* or *dtype* or *itype* - +* keyword = *iparam* or *jparam* or *prob* or *atype* or *dtype* or *itype* or *aconstrain* + .. parsed-literal:: *iparam* values = maxbond, newtype @@ -36,6 +38,9 @@ Syntax dihedraltype = type of created dihedrals *itype* value = impropertype impropertype = type of created impropers + *aconstrain* value = amin amax + amin = minimal angle at which new bonds can be created + amax = maximal angle at which new bonds can be created Examples """""""" @@ -45,6 +50,7 @@ Examples fix 5 all bond/create 10 1 2 0.8 1 fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 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 Description """"""""""" @@ -110,7 +116,16 @@ actually created. The *fraction* setting must be a value between 0.0 and 1.0. A uniform random number between 0.0 and 1.0 is generated and the eligible bond is only created if the random number < fraction. -Any bond that is created is assigned a bond type of *bondtype* +The *aconstrain* keyword allows to specify a minimal and maximal angle +*amin* and *amax* between the two prospective bonding partners and a +third particle that is already bonded to one of the two partners. +Such a criterion can be important, for instance when new angle +potentials are simultaneously introduced after the formation of the +new bond. Without a restriction on the permissible angle, and for +stiffer angle potentials very large energies can arise and lead to +uncontrolled behavior. + +Any bond that is created is assigned a bond type of *bondtype*. When a bond is created, data structures within LAMMPS that store bond topology are updated to reflect the creation. If the bond is part of @@ -237,8 +252,11 @@ Restrictions """""""""""" This fix is part of the MC package. It is only enabled if LAMMPS was -built with that package. See the :doc:`Build package ` -doc page for more info. +built with that package. See the :doc:`Build package ` doc page for more info. + +The *aconstrain* keyword is only available +when LAMMPS was built with the FixBondCreateAngle class. + Related commands """""""""""""""" diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index 629e6defff..7078fcad2a 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -79,6 +79,11 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : int seed = 12345; atype = dtype = itype = 0; + constrainflag = 0; + constrainpass = 0; + amin = 0; + amax = 180; + int iarg = 8; while (iarg < narg) { if (strcmp(arg[iarg],"iparam") == 0) { @@ -120,6 +125,20 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : itype = force->inumeric(FLERR,arg[iarg+1]); if (itype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; + } else if (strcmp(arg[iarg],"aconstrain") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); + amin = force->numeric(FLERR,arg[iarg+1]); + amax = force->inumeric(FLERR,arg[iarg+2]); + if (amin >= amax) + error->all(FLERR,"Illegal fix bond/create command"); + if (amin < 0 || amin > 180) + error->all(FLERR,"Illegal fix bond/create command"); + if (amax < 0 || amax > 180) + error->all(FLERR,"Illegal fix bond/create command"); + amin = (3.14159265358979323846/180.0) * amin; + amax = (3.14159265358979323846/180.0) * amax; + constrainflag = 1; + iarg += 3; } else error->all(FLERR,"Illegal fix bond/create command"); } @@ -434,6 +453,11 @@ void FixBondCreate::post_integrate() rsq = delx*delx + dely*dely + delz*delz; if (rsq >= cutsq) continue; + if (constrainflag) { + constrainpass = constrain(i,j,amin,amax); + if (!constrainpass) continue; + } + if (rsq < distsq[i]) { partner[i] = tag[j]; distsq[i] = rsq; @@ -442,6 +466,7 @@ void FixBondCreate::post_integrate() partner[j] = tag[i]; distsq[j] = rsq; } + } } @@ -1406,6 +1431,13 @@ double FixBondCreate::memory_usage() /* ---------------------------------------------------------------------- */ +int FixBondCreate::constrain(int i, int j, double amin, double amax) +{ + return 1; +} + +/* ---------------------------------------------------------------------- */ + void FixBondCreate::print_bb() { for (int i = 0; i < atom->nlocal; i++) { diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index 1e4b9a11c1..2fc286623d 100644 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -52,9 +52,12 @@ class FixBondCreate : public Fix { int btype,seed; int imaxbond,jmaxbond; int inewtype,jnewtype; + int constrainflag,constrainpass; + double amin,amax; double cutsq,fraction; int atype,dtype,itype; int angleflag,dihedralflag,improperflag; + int overflow; tagint lastcheck; @@ -84,6 +87,8 @@ class FixBondCreate : public Fix { void create_impropers(int); int dedup(int, int, tagint *); + virtual int constrain(int, int, double, double); + // DEBUG void print_bb(); diff --git a/src/MC/fix_bond_create_angle.cpp b/src/MC/fix_bond_create_angle.cpp new file mode 100644 index 0000000000..7be5f2e276 --- /dev/null +++ b/src/MC/fix_bond_create_angle.cpp @@ -0,0 +1,151 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing authors: + Joao Gregorio, Oliver Henrich (University of Strathclyde, Glasgow, UK) +------------------------------------------------------------------------- */ + +#include "fix_bond_create_angle.h" +#include "atom.h" +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +FixBondCreateAngle::FixBondCreateAngle(LAMMPS *lmp, int narg, char **arg) : + FixBondCreate(lmp, narg, arg) +{ + +} + +/* ---------------------------------------------------------------------- */ + +FixBondCreateAngle::~FixBondCreateAngle() +{ + +} + +/* ---------------------------------------------------------------------- */ + +int FixBondCreateAngle::constrain(int i, int j, double amin, double amax) +{ + double **x = atom->x; + tagint *tag = atom->tag; + tagint **bond_atom = atom->bond_atom; + int *num_bond = atom->num_bond; + int **nspecial = atom->nspecial; + tagint **special = atom->special; + int *mask = atom->mask; + int *type = atom->type; + + double v1x = 0.0; + double v1y = 0.0; + double v1z = 0.0; + double v2x = 0.0; + double v2y = 0.0; + double v2z = 0.0; + + int flag = 0; + + // pass if both atoms have no neighbors: bond is always formed + if (nspecial[i][0] == 0 && nspecial[j][0] == 0){ + flag = 1; + } + + // pass if i has at least one neighbor and angle constraint is met + if (nspecial[i][0] != 0 && nspecial[j][0] == 0){ + + // calculate first vector between i and j + v1x = x[i][0] - x[j][0]; + v1y = x[i][1] - x[j][1]; + v1z = x[i][2] - x[j][2]; + + // calculate second vector between i and its first neighbor + v2x = x[i][0] - x[atom->map(special[i][0])][0]; + v2y = x[i][1] - x[atom->map(special[i][0])][1]; + v2z = x[i][2] - x[atom->map(special[i][0])][2]; + + // calculate angle between both vectors + angle1 = acos((v1x*v2x + v1y*v2y + v1z*v2z)/ + (sqrt(v1x*v1x + v1y*v1y + v1z*v1z)*sqrt(v2x*v2x + v2y*v2y + v2z*v2z))); + // set flag if the angle constraint is met + if (amin <= angle1 && angle1 <= amax) { + flag = 1; + } + } + + // pass if j has at least one neighbor and angle constraint is met + if (nspecial[j][0] != 0 && nspecial[i][0] == 0){ + + // calculate first vector between j and i + v1x = x[j][0] - x[i][0]; + v1y = x[j][1] - x[i][1]; + v1z = x[j][2] - x[i][2]; + // calculate second vector between j and its first neighbor + v2x = x[j][0] - x[atom->map(special[j][0])][0]; + v2y = x[j][1] - x[atom->map(special[j][0])][1]; + v2z = x[j][2] - x[atom->map(special[j][0])][2]; + + // calculate angle between both vectors + angle1 = acos((v1x*v2x + v1y*v2y + v1z*v2z)/ + (sqrt(v1x*v1x + v1y*v1y + v1z*v1z)*sqrt(v2x*v2x + v2y*v2y + v2z*v2z))); + // set flag if angle constraint is met + if (amin <= angle1 && angle1 <= amax) { + flag = 1; + } + } + + // pass if both i and j have at least one neighbor and angle constraint is met + if (nspecial[i][0] != 0 && nspecial[j][0] != 0){ + + // Calculate 1st angle + // calculate first vector between i and j + v1x = x[i][0] - x[j][0]; + v1y = x[i][1] - x[j][1]; + v1z = x[i][2] - x[j][2]; + + // calculate second vector between i and its first neighbor + v2x = x[i][0] - x[atom->map(special[i][0])][0]; + v2y = x[i][1] - x[atom->map(special[i][0])][1]; + v2z = x[i][2] - x[atom->map(special[i][0])][2]; + + // calculate angle between both vectors + angle1 = acos((v1x*v2x + v1y*v2y + v1z*v2z)/ + (sqrt(v1x*v1x + v1y*v1y + v1z*v1z)*sqrt(v2x*v2x + v2y*v2y + v2z*v2z))); + + // Calculate 2nd angle + // calculate first vector between i and j + v1x = x[j][0] - x[i][0]; + v1y = x[j][1] - x[i][1]; + v1z = x[j][2] - x[i][2]; + + // calculate second vector between i and its first neighbor + v2x = x[j][0] - x[atom->map(special[j][0])][0]; + v2y = x[j][1] - x[atom->map(special[j][0])][1]; + v2z = x[j][2] - x[atom->map(special[j][0])][2]; + + // calculate angle between both vectors + angle2 = acos((v1x*v2x + v1y*v2y + v1z*v2z)/ + (sqrt(v1x*v1x + v1y*v1y + v1z*v1z)*sqrt(v2x*v2x + v2y*v2y + v2z*v2z))); + // set flag if the angle constraint is met + + if ((amin <= angle1 && angle1 <= amax) && (amin <= angle2 && angle2 <= amax)){ + flag = 1; + } + + } + + return flag; + +} diff --git a/src/MC/fix_bond_create_angle.h b/src/MC/fix_bond_create_angle.h new file mode 100644 index 0000000000..6c5d607a0d --- /dev/null +++ b/src/MC/fix_bond_create_angle.h @@ -0,0 +1,40 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(bond/create/angle,FixBondCreateAngle) + +#else + +#ifndef LMP_FIX_BOND_CREATE_ANGLE_H +#define LMP_FIX_BOND_CREATE_ANGLE_H + +#include "fix_bond_create.h" + +namespace LAMMPS_NS { + +class FixBondCreateAngle : public FixBondCreate { + public: + FixBondCreateAngle(class LAMMPS *, int, char **); + ~FixBondCreateAngle(); + + private: + double angle1,angle2,amin,amax; + int constrain(int,int,double,double); +}; + +} + +#endif +#endif From 711f875001c000f39d09ea03406135fc2874715f Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Mon, 1 Jun 2020 15:45:40 +0100 Subject: [PATCH 02/79] Added fix bond/create/angle code and docu --- src/.gitignore | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 01d9a48e93..2d85e572c1 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -493,6 +493,8 @@ /fix_bond_break.h /fix_bond_create.cpp /fix_bond_create.h +/fix_bond_create_angle.cpp +/fix_bond_create_angle.h /fix_bond_react.cpp /fix_bond_react.h /fix_bond_swap.cpp From 73ed317254622957db472359d6f63acf9987019e Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 22 Jun 2020 11:38:02 -0600 Subject: [PATCH 03/79] Added compute_mliap.cpp/h to MLIAP package --- src/MLIAP/compute_mliap.cpp | 356 ++++++++++++++++++++++++++++++++++++ src/MLIAP/compute_mliap.h | 87 +++++++++ 2 files changed, 443 insertions(+) create mode 100644 src/MLIAP/compute_mliap.cpp create mode 100644 src/MLIAP/compute_mliap.h diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp new file mode 100644 index 0000000000..80cfbca058 --- /dev/null +++ b/src/MLIAP/compute_mliap.cpp @@ -0,0 +1,356 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "mliap_model_linear.h" +#include "mliap_model_quadratic.h" +#include "mliap_descriptor_snap.h" +#include "compute_mliap.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "force.h" +#include "pair.h" +#include "comm.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +enum{SCALAR,VECTOR,ARRAY}; + +ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), cutsq(NULL), list(NULL), mliap(NULL), + mliap_peratom(NULL), mliapall(NULL) +{ + + array_flag = 1; + extarray = 0; + + int ntypes = atom->ntypes; + + if (narg < 4) + error->all(FLERR,"Illegal compute mliap command"); + + // process keywords + + int iarg = 0; + + while (iarg < narg) { + if (strcmp(arg[iarg],"model") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command"); + if (strcmp(arg[iarg+1],"linear") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command"); + model = new MLIAPModelLinear(lmp,arg[iarg+2]); + iarg += 3; + } else if (strcmp(arg[iarg+1],"quadratic") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command"); + model = new MLIAPModelQuadratic(lmp,arg[iarg+2]); + iarg += 3; + } else error->all(FLERR,"Illegal compute mliap command"); + } else if (strcmp(arg[iarg],"descriptor") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command"); + if (strcmp(arg[iarg+1],"sna") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command"); + descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]); + iarg += 3; + } else error->all(FLERR,"Illegal compute mliap command"); + } + } + + nparams = model->nparams; + nperdim = nparams; + ndims_force = 3; + ndims_virial = 6; + yoffset = nperdim; + zoffset = 2*nperdim; + natoms = atom->natoms; + size_array_rows = 1+ndims_force*natoms+ndims_virial; + size_array_cols = nperdim*atom->ntypes+1; + lastcol = size_array_cols-1; + + ndims_peratom = ndims_force; + size_peratom = ndims_peratom*nperdim*atom->ntypes; + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeMLIAP::~ComputeMLIAP() +{ + memory->destroy(mliap); + memory->destroy(mliapall); + memory->destroy(mliap_peratom); + memory->destroy(cutsq); + + memory->destroy(map); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeMLIAP::init() +{ + if (force->pair == NULL) + error->all(FLERR,"Compute mliap requires a pair style be defined"); + + if (descriptor->get_cutmax() > force->pair->cutforce) + error->all(FLERR,"Compute mliap cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->occasional = 1; + + int count = 0; + for (int i = 0; i < modify->ncompute; i++) + if (strcmp(modify->compute[i]->style,"mliap") == 0) count++; + if (count > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute mliap"); + + // allocate memory for global array + + memory->create(mliap,size_array_rows,size_array_cols, + "mliap:mliap"); + memory->create(mliapall,size_array_rows,size_array_cols, + "mliap:mliapall"); + array = mliapall; + + // find compute for reference energy + + char *id_pe = (char *) "thermo_pe"; + int ipe = modify->find_compute(id_pe); + if (ipe == -1) + error->all(FLERR,"compute thermo_pe does not exist."); + c_pe = modify->compute[ipe]; + + // add compute for reference virial tensor + + char *id_virial = (char *) "mliap_press"; + char **newarg = new char*[5]; + newarg[0] = id_virial; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "pressure"; + newarg[3] = (char *) "NULL"; + newarg[4] = (char *) "virial"; + modify->add_compute(5,newarg); + delete [] newarg; + + int ivirial = modify->find_compute(id_virial); + if (ivirial == -1) + error->all(FLERR,"compute mliap_press does not exist."); + c_virial = modify->compute[ivirial]; + +} + + +/* ---------------------------------------------------------------------- */ + +void ComputeMLIAP::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeMLIAP::compute_array() +{ + int ntotal = atom->nlocal + atom->nghost; + + invoked_array = update->ntimestep; + + // grow mliap_peratom array if necessary + + if (atom->nmax > nmax) { + memory->destroy(mliap_peratom); + nmax = atom->nmax; + memory->create(mliap_peratom,nmax,size_peratom, + "mliap:mliap_peratom"); + } + + if (gamma_max < list->inum) { + memory->grow(descriptors,list->inum,ndescriptors,"PairMLIAP:descriptors"); + memory->grow(gamma,nparams,list->inum,ndescriptors,"PairMLIAP:gamma"); + gamma_max = list->inum; + } + + // clear global array + + for (int irow = 0; irow < size_array_rows; irow++) + for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + mliap[irow][icoeff] = 0.0; + + // clear local peratom array + + for (int i = 0; i < ntotal; i++) + for (int icoeff = 0; icoeff < size_peratom; icoeff++) { + mliap_peratom[i][icoeff] = 0.0; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + // compute descriptors, if needed + + if (model->nonlinearflag) + descriptor->forward(map, list, descriptors); + + // ***********THIS IS NOT RIGHT********************** + // This whole idea is flawed. The gamma matrix is too big to + // store. Instead, we should generate the A matrix, + // just as ComputeSNAP does, and then pass it to + // the model, which can evaluate gradients of E, F, sigma, + // w.r.t. model parameters. + + // calculate descriptor contributions to parameter gradients + // and gamma = double gradient w.r.t. parameters and descriptors + + // i.e. gamma = d2E/d\sigma.dB_i + // sigma is a parameter and B_i is a descriptor of atom i + // for SNAP, this is a sparse nparams*natoms*ndescriptors matrix, + // but in general it could be fully dense. + + // *******Not implemented yet***************** + // This should populate the energy row and gamma + // For the linear model energy row will look just like the Bi accumulation + // in ComputeSNAP i.e. accumulating the intput descriptors vector, + // while gamma will be just 1's and 0's + // For the quadratic model, the energy row will be similar, + // while gamma will be 1's, 0's and Bi's + + // model->param_gradient(list, descriptors, mliap[0], gamma); + + // calculate descriptor gradient contributions to parameter gradients + + // *******Not implemented yet***************** + // This will just take gamma and multiply it with + // descriptor gradient contributions i.e. dblist + // this will resemble snadi accumualation in ComputeSNAP + // descriptor->param_backward(list, gamma, snadi); + + // accumulate descriptor gradient contributions to global array + + for (int itype = 0; itype < atom->ntypes; itype++) { + const int typeoffset_local = ndims_peratom*nperdim*itype; + const int typeoffset_global = nperdim*itype; + for (int icoeff = 0; icoeff < nperdim; icoeff++) { + int irow = 1; + for (int i = 0; i < ntotal; i++) { + double *snadi = mliap_peratom[i]+typeoffset_local; + int iglobal = atom->tag[i]; + int irow = 3*(iglobal-1)+1; + mliap[irow][icoeff+typeoffset_global] += snadi[icoeff]; + mliap[irow+1][icoeff+typeoffset_global] += snadi[icoeff+yoffset]; + mliap[irow+2][icoeff+typeoffset_global] += snadi[icoeff+zoffset]; + } + } + } + + // accumulate forces to global array + + for (int i = 0; i < atom->nlocal; i++) { + int iglobal = atom->tag[i]; + int irow = 3*(iglobal-1)+1; + mliap[irow][lastcol] = atom->f[i][0]; + mliap[irow+1][lastcol] = atom->f[i][1]; + mliap[irow+2][lastcol] = atom->f[i][2]; + } + + // accumulate bispectrum virial contributions to global array + + dbdotr_compute(); + + // sum up over all processes + + MPI_Allreduce(&mliap[0][0],&mliapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world); + + // assign energy to last column + + int irow = 0; + double reference_energy = c_pe->compute_scalar(); + mliapall[irow++][lastcol] = reference_energy; + + // assign virial stress to last column + // switch to Voigt notation + + c_virial->compute_vector(); + irow += 3*natoms; + mliapall[irow++][lastcol] = c_virial->vector[0]; + mliapall[irow++][lastcol] = c_virial->vector[1]; + mliapall[irow++][lastcol] = c_virial->vector[2]; + mliapall[irow++][lastcol] = c_virial->vector[5]; + mliapall[irow++][lastcol] = c_virial->vector[4]; + mliapall[irow++][lastcol] = c_virial->vector[3]; + +} + +/* ---------------------------------------------------------------------- + compute global virial contributions via summing r_i.dB^j/dr_i over + own & ghost atoms +------------------------------------------------------------------------- */ + +void ComputeMLIAP::dbdotr_compute() +{ + double **x = atom->x; + int irow0 = 1+ndims_force*natoms; + + // sum over bispectrum contributions to forces + // on all particles including ghosts + + int nall = atom->nlocal + atom->nghost; + for (int i = 0; i < nall; i++) + for (int itype = 0; itype < atom->ntypes; itype++) { + const int typeoffset_local = ndims_peratom*nperdim*itype; + const int typeoffset_global = nperdim*itype; + double *snadi = mliap_peratom[i]+typeoffset_local; + for (int icoeff = 0; icoeff < nperdim; icoeff++) { + double dbdx = snadi[icoeff]; + double dbdy = snadi[icoeff+yoffset]; + double dbdz = snadi[icoeff+zoffset]; + int irow = irow0; + mliap[irow++][icoeff+typeoffset_global] += dbdx*x[i][0]; + mliap[irow++][icoeff+typeoffset_global] += dbdy*x[i][1]; + mliap[irow++][icoeff+typeoffset_global] += dbdz*x[i][2]; + mliap[irow++][icoeff+typeoffset_global] += dbdz*x[i][1]; + mliap[irow++][icoeff+typeoffset_global] += dbdz*x[i][0]; + mliap[irow++][icoeff+typeoffset_global] += dbdy*x[i][0]; + } + } +} + +/* ---------------------------------------------------------------------- + memory usage +------------------------------------------------------------------------- */ + +double ComputeMLIAP::memory_usage() +{ + + double bytes = size_array_rows*size_array_cols * + sizeof(double); // mliap + bytes += size_array_rows*size_array_cols * + sizeof(double); // mliapall + bytes += nmax*size_peratom * sizeof(double); // mliap_peratom + int n = atom->ntypes+1; + bytes += n*sizeof(int); // map + + return bytes; +} diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h new file mode 100644 index 0000000000..bc84880b5e --- /dev/null +++ b/src/MLIAP/compute_mliap.h @@ -0,0 +1,87 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(mliap,ComputeMLIAP) + +#else + +#ifndef LMP_COMPUTE_MLIAP_H +#define LMP_COMPUTE_MLIAP_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeMLIAP : public Compute { + public: + ComputeMLIAP(class LAMMPS *, int, char **); + ~ComputeMLIAP(); + void init(); + void init_list(int, class NeighList *); + void compute_array(); + double memory_usage(); + + private: + int natoms, nmax, size_peratom, lastcol; + int nperdim, yoffset, zoffset; + int ndims_peratom, ndims_force, ndims_virial; + double **cutsq; + class NeighList *list; + double **mliap, **mliapall; + double **mliap_peratom; + int *map; // map types to [0,nelements) + int nelements; + + double*** gamma; // gammas for all atoms in list + double** descriptors; // descriptors for all atoms in list + int ndescriptors; // number of descriptors + int gamma_max; // number of atoms allocated for beta, descriptors + int nparams; // number of model paramters per element + + class MLIAPModel* model; + class MLIAPDescriptor* descriptor; + + Compute *c_pe; + Compute *c_virial; + + void dbdotr_compute(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Compute snap requires a pair style be defined + +Self-explanatory. + +E: Compute snap cutoff is longer than pairwise cutoff + +UNDOCUMENTED + +W: More than one compute snad/atom + +Self-explanatory. + +*/ From 9c7005a91cdda15d2142cec1d328a856c7fc4f43 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 30 Jun 2020 19:14:01 -0600 Subject: [PATCH 04/79] It compiles, but not yet working --- src/MLIAP/compute_mliap.cpp | 60 ++++++++---- src/MLIAP/compute_mliap.h | 7 +- src/MLIAP/mliap_descriptor.h | 7 +- src/MLIAP/mliap_descriptor_snap.cpp | 145 ++++++++++++++++++++++------ src/MLIAP/mliap_descriptor_snap.h | 4 +- src/MLIAP/mliap_model.h | 2 + src/MLIAP/mliap_model_linear.cpp | 64 +++++++++++- src/MLIAP/mliap_model_linear.h | 2 + src/MLIAP/mliap_model_quadratic.cpp | 107 ++++++++++++++++++++ src/MLIAP/mliap_model_quadratic.h | 2 + src/MLIAP/pair_mliap.cpp | 5 +- 11 files changed, 348 insertions(+), 57 deletions(-) diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index 80cfbca058..e86dce732e 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -34,7 +34,7 @@ using namespace LAMMPS_NS; enum{SCALAR,VECTOR,ARRAY}; ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), cutsq(NULL), list(NULL), mliap(NULL), + Compute(lmp, narg, arg), list(NULL), mliap(NULL), mliap_peratom(NULL), mliapall(NULL) { @@ -46,6 +46,11 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : if (narg < 4) error->all(FLERR,"Illegal compute mliap command"); + // set flags for required keywords + + int modelflag = 0; + int descriptorflag = 0; + // process keywords int iarg = 0; @@ -62,6 +67,7 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : model = new MLIAPModelQuadratic(lmp,arg[iarg+2]); iarg += 3; } else error->all(FLERR,"Illegal compute mliap command"); + modelflag = 1; } else if (strcmp(arg[iarg],"descriptor") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command"); if (strcmp(arg[iarg+1],"sna") == 0) { @@ -69,10 +75,17 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]); iarg += 3; } else error->all(FLERR,"Illegal compute mliap command"); - } + descriptorflag = 1; + } else + error->all(FLERR,"Illegal compute mliap command"); } + if (modelflag == 0 || descriptorflag == 0) + error->all(FLERR,"Illegal compute_style command"); + nparams = model->nparams; + nelements = model->nelements; + gamma_nnz = model->get_gamma_nnz(); nperdim = nparams; ndims_force = 3; ndims_virial = 6; @@ -96,9 +109,17 @@ ComputeMLIAP::~ComputeMLIAP() memory->destroy(mliap); memory->destroy(mliapall); memory->destroy(mliap_peratom); - memory->destroy(cutsq); memory->destroy(map); + + memory->destroy(descriptors); + memory->destroy(gamma_row_index); + memory->destroy(gamma_col_index); + memory->destroy(gamma); + memory->destroy(egradient); + + delete model; + delete descriptor; } /* ---------------------------------------------------------------------- */ @@ -108,7 +129,7 @@ void ComputeMLIAP::init() if (force->pair == NULL) error->all(FLERR,"Compute mliap requires a pair style be defined"); - if (descriptor->get_cutmax() > force->pair->cutforce) + if (descriptor->cutmax > force->pair->cutforce) error->all(FLERR,"Compute mliap cutoff is longer than pairwise cutoff"); // need an occasional full neighbor list @@ -187,8 +208,11 @@ void ComputeMLIAP::compute_array() } if (gamma_max < list->inum) { - memory->grow(descriptors,list->inum,ndescriptors,"PairMLIAP:descriptors"); - memory->grow(gamma,nparams,list->inum,ndescriptors,"PairMLIAP:gamma"); + memory->grow(descriptors,list->inum,ndescriptors,"ComputeMLIAP:descriptors"); + memory->grow(gamma_row_index,list->inum,gamma_nnz,"ComputeMLIAP:gamma_row_index"); + memory->grow(gamma_col_index,list->inum,gamma_nnz,"ComputeMLIAP:gamma_col_index"); + memory->grow(gamma,list->inum,gamma_nnz,"ComputeMLIAP:gamma"); + memory->grow(egradient,nelements*nparams,"ComputeMLIAP:egradient"); gamma_max = list->inum; } @@ -214,19 +238,12 @@ void ComputeMLIAP::compute_array() if (model->nonlinearflag) descriptor->forward(map, list, descriptors); - // ***********THIS IS NOT RIGHT********************** - // This whole idea is flawed. The gamma matrix is too big to - // store. Instead, we should generate the A matrix, - // just as ComputeSNAP does, and then pass it to - // the model, which can evaluate gradients of E, F, sigma, - // w.r.t. model parameters. - // calculate descriptor contributions to parameter gradients // and gamma = double gradient w.r.t. parameters and descriptors - // i.e. gamma = d2E/d\sigma.dB_i - // sigma is a parameter and B_i is a descriptor of atom i - // for SNAP, this is a sparse nparams*natoms*ndescriptors matrix, + // i.e. gamma = d2E/dsigma_l.dB_k + // sigma_l is a parameter and B_k is a descriptor of atom i + // for SNAP, this is a sparse natoms*nparams*ndescriptors matrix, // but in general it could be fully dense. // *******Not implemented yet***************** @@ -237,16 +254,23 @@ void ComputeMLIAP::compute_array() // For the quadratic model, the energy row will be similar, // while gamma will be 1's, 0's and Bi's - // model->param_gradient(list, descriptors, mliap[0], gamma); + model->param_gradient(map, list, descriptors, gamma_row_index, + gamma_col_index, gamma, egradient); + // calculate descriptor gradient contributions to parameter gradients // *******Not implemented yet***************** // This will just take gamma and multiply it with // descriptor gradient contributions i.e. dblist - // this will resemble snadi accumualation in ComputeSNAP + // this will resemble snadi accumulation in ComputeSNAP + // descriptor->param_backward(list, gamma, snadi); + descriptor->param_backward(map, list, gamma_nnz, gamma_row_index, + gamma_col_index, gamma, mliap_peratom, + yoffset, zoffset); + // accumulate descriptor gradient contributions to global array for (int itype = 0; itype < atom->ntypes; itype++) { diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h index bc84880b5e..14f4a4bdae 100644 --- a/src/MLIAP/compute_mliap.h +++ b/src/MLIAP/compute_mliap.h @@ -37,18 +37,21 @@ class ComputeMLIAP : public Compute { int natoms, nmax, size_peratom, lastcol; int nperdim, yoffset, zoffset; int ndims_peratom, ndims_force, ndims_virial; - double **cutsq; class NeighList *list; double **mliap, **mliapall; double **mliap_peratom; int *map; // map types to [0,nelements) int nelements; - double*** gamma; // gammas for all atoms in list double** descriptors; // descriptors for all atoms in list int ndescriptors; // number of descriptors int gamma_max; // number of atoms allocated for beta, descriptors int nparams; // number of model paramters per element + int gamma_nnz; // number of non-zero entries in gamma + double** gamma; // gamma element + int** gamma_row_index; // row (parameter) index + int** gamma_col_index; // column (descriptor) index + double* egradient; // energy gradient w.r.t. parameters class MLIAPModel* model; class MLIAPDescriptor* descriptor; diff --git a/src/MLIAP/mliap_descriptor.h b/src/MLIAP/mliap_descriptor.h index cd42cb3be6..f7f0db250d 100644 --- a/src/MLIAP/mliap_descriptor.h +++ b/src/MLIAP/mliap_descriptor.h @@ -24,15 +24,16 @@ public: ~MLIAPDescriptor(); virtual void forward(int*, class NeighList*, double**)=0; virtual void backward(class PairMLIAP*, class NeighList*, double**, int)=0; + virtual void param_backward(int*, class NeighList*, int, int**, int**, double**, + double**, int, int)=0; virtual void init()=0; - virtual double get_cutoff(int, int)=0; - virtual double get_cutmax()=0; virtual double memory_usage()=0; int ndescriptors; // number of descriptors int nelements; // # of unique elements char **elements; // names of unique elements - + double **cutsq; // nelem x nelem rcutsq values + double cutmax; // maximum cutoff needed protected: }; diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index eedeeb4483..de3d7d3c9b 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -58,6 +58,7 @@ MLIAPDescriptorSNAP::~MLIAPDescriptorSNAP() delete[] elements; memory->destroy(radelem); memory->destroy(wjelem); + memory->destroy(cutsq); } delete snaptr; @@ -111,16 +112,13 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor int jtype = type[j]; int jelem = map[jtype]; - // printf("i = %d j = %d itype = %d jtype = %d cutsq[i][j] = %g rsq = %g\n",i,j,itype,jtype,cutsq[itype][jtype],rsq); - - double rcutsqtmp = get_cutoff(ielem, jelem); - if (rsq < rcutsqtmp*rcutsqtmp) { + if (rsq < cutsq[ielem][jelem]) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; snaptr->inside[ninside] = j; snaptr->wj[ninside] = wjelem[jelem]; - snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); snaptr->element[ninside] = jelem; // element index for chem snap ninside++; } @@ -196,13 +194,13 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double int jtype = type[j]; int jelem = pairmliap->map[jtype]; - if (rsq < pairmliap->cutsq[itype][jtype]&&rsq>1e-20) { + if (rsq < cutsq[itype][jtype]) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; snaptr->inside[ninside] = j; snaptr->wj[ninside] = wjelem[jelem]; - snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); snaptr->element[ninside] = jelem; // element index for chem snap ninside++; } @@ -242,7 +240,7 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double f[j][1] -= fij[1]; f[j][2] -= fij[2]; - // add in gloabl and per-atom virial contributions + // add in global and per-atom virial contributions // this is optional and has no effect on force calculation if (vflag) @@ -256,6 +254,105 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double } +/* ---------------------------------------------------------------------- + compute forces for each atom + ---------------------------------------------------------------------- */ + +void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, + int gamma_nnz, int **gamma_row_index, + int **gamma_col_index, double **gamma, double **snadi, + int yoffset, int zoffset) +{ + int i,j,jnum,ninside; + double delx,dely,delz,evdwl,rsq; + double fij[3]; + int *jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + for (int ii = 0; ii < list->inum; ii++) { + i = list->ilist[ii]; + + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + const int itype = type[i]; + int ielem = 0; + if (chemflag) + ielem = map[itype]; + const double radi = radelem[ielem]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // insure rij, inside, wj, and rcutij are of size jnum + + snaptr->grow_rij(jnum); + + // rij[][3] = displacements between atom I and those neighbors + // inside = indices of neighbors of I within cutoff + // wj = weights for neighbors of I within cutoff + // rcutij = cutoffs for neighbors of I within cutoff + // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi + + ninside = 0; + for (int jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + delx = x[j][0] - xtmp; + dely = x[j][1] - ytmp; + delz = x[j][2] - ztmp; + rsq = delx*delx + dely*dely + delz*delz; + int jtype = type[j]; + int jelem = map[jtype]; + + if (rsq < cutsq[itype][jtype]) { + snaptr->rij[ninside][0] = delx; + snaptr->rij[ninside][1] = dely; + snaptr->rij[ninside][2] = delz; + snaptr->inside[ninside] = j; + snaptr->wj[ninside] = wjelem[jelem]; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); + snaptr->element[ninside] = jelem; // element index for chem snap + ninside++; + } + } + + snaptr->compute_ui(ninside, ielem); + snaptr->compute_zi(); + snaptr->compute_bi(ielem); + + for (int jj = 0; jj < ninside; jj++) { + const int j = snaptr->inside[jj]; + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj], jj, snaptr->element[jj]); + snaptr->compute_dbidrj(); + + // Accumulate gamma_lk*dB_k/dRi, -gamma_lk**dB_k/dRj + + for (int inz = 0; inz < gamma_nnz; inz++) { + const int l = gamma_row_index[ii][inz]; + const int k = gamma_col_index[ii][inz]; + snadi[i][l] += gamma[ii][inz]*snaptr->dblist[k][0]; + snadi[i][l+yoffset] += gamma[ii][inz]*snaptr->dblist[k][1]; + snadi[i][l+zoffset] += gamma[ii][inz]*snaptr->dblist[k][2]; + snadi[j][l] -= gamma[ii][inz]*snaptr->dblist[k][0]; + snadi[j][l+yoffset] -= gamma[ii][inz]*snaptr->dblist[k][1]; + snadi[j][l+zoffset] -= gamma[ii][inz]*snaptr->dblist[k][2]; + } + + } + } + +} + /* ---------------------------------------------------------------------- set coeffs for one or more type pairs ------------------------------------------------------------------------- */ @@ -270,7 +367,6 @@ void MLIAPDescriptorSNAP::init() snaptr->init(); ndescriptors = snaptr->ncoeff; - } /* ---------------------------------------------------------------------- */ @@ -417,31 +513,22 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename) !elementsflag || !radelemflag || !wjelemflag) error->all(FLERR,"Incorrect SNAP parameter file"); -} + // construct cutsq -/* ---------------------------------------------------------------------- - provide cutoff distance for two elements -------------------------------------------------------------------------- */ - -double MLIAPDescriptorSNAP::get_cutoff(int ielem, int jelem) -{ - return (radelem[ielem] + radelem[jelem])*rcutfac; -} - -/* ---------------------------------------------------------------------- - calculate maximum cutoff distance -------------------------------------------------------------------------- */ - -double MLIAPDescriptorSNAP::get_cutmax() -{ double cut; - double cutmax = 0.0; - for(int ielem = 0; ielem <= nelements; ielem++) { + cutmax = 0.0; + memory->create(cutsq,nelements,nelements,"mliap/descriptor/snap:cutsq"); + for (int ielem = 0; ielem < nelements; ielem++) { cut = 2.0*radelem[ielem]*rcutfac; if (cut > cutmax) cutmax = cut; - return cutmax; + cutsq[ielem][ielem] = cut*cut; + printf("ielem = %d ielem = %d cutsq[i][i] = %g\n",ielem, ielem, cutsq[ielem][ielem]); + for(int jelem = ielem+1; jelem < nelements; jelem++) { + cut = (radelem[ielem]+radelem[jelem])*rcutfac; + cutsq[ielem][jelem] = cutsq[jelem][ielem] = cut*cut; + printf("ielem = %d jelem = %d cutsq[i][j] = %g\n",ielem, jelem, cutsq[ielem][jelem]); + } } - return cutmax; } /* ---------------------------------------------------------------------- diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h index 15691fabfe..4843fbbcc8 100644 --- a/src/MLIAP/mliap_descriptor_snap.h +++ b/src/MLIAP/mliap_descriptor_snap.h @@ -24,9 +24,9 @@ public: ~MLIAPDescriptorSNAP(); virtual void forward(int*, class NeighList*, double**); virtual void backward(class PairMLIAP*, class NeighList*, double**, int); + virtual void param_backward(int*, class NeighList*, int, int**, int**, double**, + double**, int, int); virtual void init(); - virtual double get_cutoff(int, int); - virtual double get_cutmax(); virtual double memory_usage(); double rcutfac; // declared public to workaround gcc 4.9 diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h index aeb16cb299..06b23707a9 100644 --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -23,6 +23,8 @@ public: MLIAPModel(LAMMPS*, char*); ~MLIAPModel(); virtual void gradient(class PairMLIAP*, class NeighList*, double**, double**, int)=0; + virtual void param_gradient(int*, class NeighList*, double**, int**, int**, double**, double*)=0; + virtual int get_gamma_nnz()=0; virtual void init(); virtual double memory_usage(); int nelements; // # of unique elements diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp index fe3665938f..63e8220d14 100644 --- a/src/MLIAP/mliap_model_linear.cpp +++ b/src/MLIAP/mliap_model_linear.cpp @@ -40,7 +40,8 @@ MLIAPModelLinear::MLIAPModelLinear(LAMMPS* lmp, char* coefffilename) : MLIAPModelLinear::~MLIAPModelLinear(){} /* ---------------------------------------------------------------------- - Calculate model gradients w.r.t descriptors for each atom dE(B_i)/dB_i + Calculate model gradients w.r.t descriptors + for each atom beta_i = dE(B_i)/dB_i ---------------------------------------------------------------------- */ void MLIAPModelLinear::gradient(PairMLIAP* pairmliap, NeighList* list, double **descriptors, double **beta, int eflag) @@ -77,3 +78,64 @@ void MLIAPModelLinear::gradient(PairMLIAP* pairmliap, NeighList* list, double ** } } +/* ---------------------------------------------------------------------- + Calculate model double gradients w.r.t descriptors and parameters + for each atom energy gamma_lk = d2E(B)/dB_k/dsigma_l, + where sigma_l is a parameter, B_k a descriptor, + and atom subscript i is omitted + + gamma is in CSR format: + nnz = number of non-zero values + gamma_row_index[inz] = l indices, 0 <= l < nparams + gamma_col_indexiinz] = k indices, 0 <= k < ndescriptors + gamma[i][inz] = non-zero values, 0 <= inz < nnz + + egradient is derivative of energy w.r.t. parameters + ---------------------------------------------------------------------- */ + +void MLIAPModelLinear::param_gradient(int *map, NeighList* list, + double **descriptors, + int **gamma_row_index, int **gamma_col_index, + double **gamma, double *egradient) +{ + int i; + int *type = atom->type; + + // zero out energy gradients + + for (int l = 0; l < nelements*nparams; l++) + egradient[l] = 0.0; + + for (int ii = 0; ii < list->inum; ii++) { + + i = list->ilist[ii]; + const int itype = type[i]; + const int ielem = map[itype]; + const int elemoffset = nparams*ielem; + + int l = elemoffset+1; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + gamma[ii][icoeff] = 1.0; + gamma_row_index[ii][icoeff] = l++; + gamma_col_index[ii][icoeff] = icoeff; + } + + // gradient of energy of atom I w.r.t. parameters + + l = elemoffset; + egradient[l++] += 1.0; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) + egradient[l++] += descriptors[ii][icoeff]; + + } + +} +/* ---------------------------------------------------------------------- + count the number of non-zero entries in gamma matrix + ---------------------------------------------------------------------- */ + +int MLIAPModelLinear::get_gamma_nnz() +{ + int inz = ndescriptors; + return inz; +} diff --git a/src/MLIAP/mliap_model_linear.h b/src/MLIAP/mliap_model_linear.h index 53c7c36cef..b7646aab45 100644 --- a/src/MLIAP/mliap_model_linear.h +++ b/src/MLIAP/mliap_model_linear.h @@ -23,6 +23,8 @@ public: MLIAPModelLinear(LAMMPS*, char*); ~MLIAPModelLinear(); virtual void gradient(class PairMLIAP*, class NeighList*, double**, double**, int); + virtual void param_gradient(int*, class NeighList*, double**, int**, int**, double**, double*); + virtual int get_gamma_nnz(); protected: }; diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index 94d8972416..554d1a06a7 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -101,3 +101,110 @@ void MLIAPModelQuadratic::gradient(PairMLIAP* pairmliap, NeighList* list, double } } + +/* ---------------------------------------------------------------------- + Calculate model double gradients w.r.t descriptors and parameters + for each atom energy gamma_lk = d2E(B)/dB_k/dsigma_l, + where sigma_l is a parameter, B_k a descriptor, + and atom subscript i is omitted + + gamma is in CSR format: + nnz = number of non-zero values + gamma_row_index[inz] = l indices, 0 <= l < nparams + gamma_col_indexiinz] = k indices, 0 <= k < ndescriptors + gamma[i][inz] = non-zero values, 0 <= inz < nnz + + egradient is derivative of energy w.r.t. parameters + ---------------------------------------------------------------------- */ + +void MLIAPModelQuadratic::param_gradient(int *map, NeighList* list, + double **descriptors, + int **gamma_row_index, int **gamma_col_index, + double **gamma, double *egradient) +{ + int i; + int *type = atom->type; + + // zero out energy gradients + + for (int l = 0; l < nelements*nparams; l++) + egradient[l] = 0.0; + + for (int ii = 0; ii < list->inum; ii++) { + + i = list->ilist[ii]; + const int itype = type[i]; + const int ielem = map[itype]; + const int elemoffset = nparams*ielem; + + // linear contributions + + int l = elemoffset+1; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + gamma[ii][icoeff] = 1.0; + gamma_row_index[ii][icoeff] = l++; + gamma_col_index[ii][icoeff] = icoeff; + } + + // quadratic contributions + + int inz = ndescriptors; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + double bveci = descriptors[ii][icoeff]; + gamma[ii][inz] = bveci; + gamma_row_index[ii][inz] = l++; + gamma_col_index[ii][inz] = icoeff; + inz++; + for (int jcoeff = icoeff+1; jcoeff < ndescriptors; jcoeff++) { + double bvecj = descriptors[ii][jcoeff]; + gamma[ii][inz] = bvecj; // derivative w.r.t. B[icoeff] + gamma_row_index[ii][inz] = l; + gamma_col_index[ii][inz] = icoeff; + inz++; + gamma[ii][inz] = bveci; // derivative w.r.t. B[jcoeff] + gamma_row_index[ii][inz] = l; + gamma_col_index[ii][inz] = jcoeff; + inz++; + l++; + } + } + + // gradient of energy of atom I w.r.t. parameters + + l = elemoffset; + egradient[l++] += 1.0; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) + egradient[l++] += descriptors[ii][icoeff]; + + // quadratic contributions + + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + double bveci = descriptors[ii][icoeff]; + egradient[l++] += 0.5*bveci*bveci; + for (int jcoeff = icoeff+1; jcoeff < ndescriptors; jcoeff++) { + double bvecj = descriptors[ii][jcoeff]; + egradient[l++] += bveci*bvecj; + } + } + } + +} + +/* ---------------------------------------------------------------------- + count the number of non-zero entries in gamma matrix + ---------------------------------------------------------------------- */ + +int MLIAPModelQuadratic::get_gamma_nnz() +{ + int inz = ndescriptors; + for (int icoeff = 0; icoeff < ndescriptors; icoeff++) { + inz++; + for (int jcoeff = icoeff+1; jcoeff < ndescriptors; jcoeff++) { + inz++; + inz++; + } + } + + return inz; +} + diff --git a/src/MLIAP/mliap_model_quadratic.h b/src/MLIAP/mliap_model_quadratic.h index 6ca0697919..4cfc669bbb 100644 --- a/src/MLIAP/mliap_model_quadratic.h +++ b/src/MLIAP/mliap_model_quadratic.h @@ -23,6 +23,8 @@ public: MLIAPModelQuadratic(LAMMPS*, char*); ~MLIAPModelQuadratic(); virtual void gradient(class PairMLIAP*, class NeighList*, double**, double**, int); + virtual void param_gradient(int*, class NeighList*, double**, int**, int**, double**, double*); + virtual int get_gamma_nnz(); protected: }; diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index b97dd51d67..129fcdd6b7 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -310,7 +310,9 @@ void PairMLIAP::init_style() double PairMLIAP::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - return descriptor->get_cutoff(map[i],map[j]); + printf("itype = %d jtype = %d map[i] = %d map[j] = %d cutsq = %g\n", + i,j,map[i],map[j],descriptor->cutsq[map[i]][map[j]]); + return sqrt(descriptor->cutsq[map[i]][map[j]]); } /* ---------------------------------------------------------------------- @@ -323,7 +325,6 @@ double PairMLIAP::memory_usage() int n = atom->ntypes+1; bytes += n*n*sizeof(int); // setflag - bytes += n*n*sizeof(double); // cutsq bytes += beta_max*ndescriptors*sizeof(double); // descriptors bytes += beta_max*ndescriptors*sizeof(double); // beta From 8d12581f16eec34f32528d52a8446aafcad1a26d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jul 2020 09:39:37 -0400 Subject: [PATCH 05/79] silence compiler warnings --- src/KOKKOS/kokkos_type.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index 29f98725ba..3bd8ac3f1e 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -281,7 +281,7 @@ template class ScatterViewHelper { public: KOKKOS_INLINE_FUNCTION - static T2 get(const T1 &dup, const T2 &nondup) { + static T2 get(const T1 & /*dup*/, const T2 &nondup) { return nondup; } }; From c7a31aea97f744e9b13943e3b57e8d2e7235eb43 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jul 2020 09:39:47 -0400 Subject: [PATCH 06/79] force environment variable --- unittest/utils/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/unittest/utils/CMakeLists.txt b/unittest/utils/CMakeLists.txt index d02d378ea6..67135deb11 100644 --- a/unittest/utils/CMakeLists.txt +++ b/unittest/utils/CMakeLists.txt @@ -5,6 +5,7 @@ add_test(Tokenizer test_tokenizer) add_executable(test_utils test_utils.cpp) target_link_libraries(test_utils PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest) add_test(Utils test_utils) +set_tests_properties(Utils PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") add_executable(test_fmtlib test_fmtlib.cpp) target_link_libraries(test_fmtlib PRIVATE lammps GTest::GMockMain GTest::GMock GTest::GTest) From aee3d9f2cdde443f4d1871c408486fad81625eae Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 1 Jul 2020 15:03:45 -0600 Subject: [PATCH 07/79] Generated working example, not quite correct --- examples/mliap/in.mliap.snap.compute | 95 ++++++++++++++++++++++++++++ src/MLIAP/compute_mliap.cpp | 66 +++++++++++++------ src/MLIAP/mliap_descriptor_snap.cpp | 67 +++++++++++++------- src/MLIAP/mliap_model.cpp | 10 +++ src/MLIAP/mliap_model.h | 1 + src/MLIAP/mliap_model_linear.cpp | 13 +++- src/MLIAP/mliap_model_linear.h | 1 + src/MLIAP/mliap_model_quadratic.cpp | 9 +++ src/MLIAP/mliap_model_quadratic.h | 1 + 9 files changed, 217 insertions(+), 46 deletions(-) create mode 100644 examples/mliap/in.mliap.snap.compute diff --git a/examples/mliap/in.mliap.snap.compute b/examples/mliap/in.mliap.snap.compute new file mode 100644 index 0000000000..813e568387 --- /dev/null +++ b/examples/mliap/in.mliap.snap.compute @@ -0,0 +1,95 @@ +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +atom_modify map hash +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 2 box + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_coeff * * ${zblz} ${zblz} + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 0 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string & +"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute vb all snav/atom ${snap_options} +compute db all snad/atom ${snap_options} + +# perform sums over atoms + +group snapgroup1 type 1 +group snapgroup2 type 2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_30 equal c_db[2][30] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear 2 6 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(B_{000}^i, all i of type 2) +# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom & + pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 & + c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index e86dce732e..69c00fc94c 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -35,14 +35,13 @@ enum{SCALAR,VECTOR,ARRAY}; ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(NULL), mliap(NULL), - mliap_peratom(NULL), mliapall(NULL) + mliap_peratom(NULL), mliapall(NULL), map(NULL), + descriptors(NULL), gamma_row_index(NULL), gamma_col_index(NULL), + gamma(NULL), egradient(NULL), model(NULL), descriptor(NULL) { - array_flag = 1; extarray = 0; - int ntypes = atom->ntypes; - if (narg < 4) error->all(FLERR,"Illegal compute mliap command"); @@ -53,19 +52,23 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : // process keywords - int iarg = 0; + int iarg = 3; while (iarg < narg) { if (strcmp(arg[iarg],"model") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command"); if (strcmp(arg[iarg+1],"linear") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command"); - model = new MLIAPModelLinear(lmp,arg[iarg+2]); - iarg += 3; + if (iarg+4 > narg) error->all(FLERR,"Illegal compute mliap command"); + int ntmp1 = atoi(arg[iarg+2]); + int ntmp2 = atoi(arg[iarg+3]); + model = new MLIAPModelLinear(lmp,ntmp1,ntmp2); + iarg += 4; } else if (strcmp(arg[iarg+1],"quadratic") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command"); - model = new MLIAPModelQuadratic(lmp,arg[iarg+2]); - iarg += 3; + if (iarg+4 > narg) error->all(FLERR,"Illegal compute mliap command"); + int ntmp1 = atoi(arg[iarg+2]); + int ntmp2 = atoi(arg[iarg+3]); + model = new MLIAPModelQuadratic(lmp,ntmp1,ntmp2); + iarg += 4; } else error->all(FLERR,"Illegal compute mliap command"); modelflag = 1; } else if (strcmp(arg[iarg],"descriptor") == 0) { @@ -83,6 +86,7 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : if (modelflag == 0 || descriptorflag == 0) error->all(FLERR,"Illegal compute_style command"); + ndescriptors = descriptor->ndescriptors; nparams = model->nparams; nelements = model->nelements; gamma_nnz = model->get_gamma_nnz(); @@ -100,6 +104,8 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : size_peratom = ndims_peratom*nperdim*atom->ntypes; nmax = 0; + gamma_max = 0; + } /* ---------------------------------------------------------------------- */ @@ -147,14 +153,32 @@ void ComputeMLIAP::init() if (count > 1 && comm->me == 0) error->warning(FLERR,"More than one compute mliap"); + // initialize model and descriptor + + model->init(); + descriptor->init(); + + // consistency checks + + if (descriptor->ndescriptors != model->ndescriptors) + error->all(FLERR,"Incompatible model and descriptor definitions"); + if (descriptor->nelements != model->nelements) + error->all(FLERR,"Incompatible model and descriptor definitions"); + if (nelements != atom->ntypes) + error->all(FLERR,"nelements must equal ntypes"); + // allocate memory for global array + printf("size_array_rows = %d size_array_cols = %d\n",size_array_rows,size_array_cols); memory->create(mliap,size_array_rows,size_array_cols, "mliap:mliap"); memory->create(mliapall,size_array_rows,size_array_cols, "mliap:mliapall"); array = mliapall; + printf("nelements = %d nparams = %d\n",nelements,nparams); + memory->create(egradient,nelements*nparams,"ComputeMLIAP:egradient"); + // find compute for reference energy char *id_pe = (char *) "thermo_pe"; @@ -203,19 +227,11 @@ void ComputeMLIAP::compute_array() if (atom->nmax > nmax) { memory->destroy(mliap_peratom); nmax = atom->nmax; + printf("nmax = %d size_peratom = %d\n",nmax,size_peratom); memory->create(mliap_peratom,nmax,size_peratom, "mliap:mliap_peratom"); } - if (gamma_max < list->inum) { - memory->grow(descriptors,list->inum,ndescriptors,"ComputeMLIAP:descriptors"); - memory->grow(gamma_row_index,list->inum,gamma_nnz,"ComputeMLIAP:gamma_row_index"); - memory->grow(gamma_col_index,list->inum,gamma_nnz,"ComputeMLIAP:gamma_col_index"); - memory->grow(gamma,list->inum,gamma_nnz,"ComputeMLIAP:gamma"); - memory->grow(egradient,nelements*nparams,"ComputeMLIAP:egradient"); - gamma_max = list->inum; - } - // clear global array for (int irow = 0; irow < size_array_rows; irow++) @@ -233,6 +249,15 @@ void ComputeMLIAP::compute_array() neighbor->build_one(list); + if (gamma_max < list->inum) { + memory->grow(descriptors,list->inum,ndescriptors,"ComputeMLIAP:descriptors"); + memory->grow(gamma_row_index,list->inum,gamma_nnz,"ComputeMLIAP:gamma_row_index"); + memory->grow(gamma_col_index,list->inum,gamma_nnz,"ComputeMLIAP:gamma_col_index"); + memory->grow(gamma,list->inum,gamma_nnz,"ComputeMLIAP:gamma"); + gamma_max = list->inum; + } + printf("gamma_max %d %d %d %d %d %d %p\n",gamma_max, ndescriptors, gamma_nnz, nelements, nparams, list->inum, list); + // compute descriptors, if needed if (model->nonlinearflag) @@ -312,6 +337,7 @@ void ComputeMLIAP::compute_array() int irow = 0; double reference_energy = c_pe->compute_scalar(); mliapall[irow++][lastcol] = reference_energy; + printf("Reference energy = %g %g %g %d %d\n",reference_energy,mliapall[irow-1][lastcol],array[irow-1][lastcol],irow-1,lastcol); // assign virial stress to last column // switch to Voigt notation diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index de3d7d3c9b..ffb4ab65ff 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -45,6 +45,13 @@ MLIAPDescriptorSNAP::MLIAPDescriptorSNAP(LAMMPS *lmp, char *paramfilename): wjelem = NULL; snaptr = NULL; read_paramfile(paramfilename); + + snaptr = new SNA(lmp, rfac0, twojmax, + rmin0, switchflag, bzeroflag, + chemflag, bnormflag, wselfallflag, nelements); + + ndescriptors = snaptr->ncoeff; + } /* ---------------------------------------------------------------------- */ @@ -85,8 +92,9 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor const double ytmp = x[i][1]; const double ztmp = x[i][2]; const int itype = type[i]; - const int ielem = map[itype]; - const double radi = radelem[ielem]; + // element map not yet implemented + // const int ielem = map[itype]; + const int ielem = itype-1; jlist = list->firstneigh[i]; jnum = list->numneigh[i]; @@ -110,16 +118,18 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor delz = x[j][2] - ztmp; rsq = delx*delx + dely*dely + delz*delz; int jtype = type[j]; - int jelem = map[jtype]; + // element map not yet implemented + // const int jelem = map[jtype]; + const int jelem = jtype-1; if (rsq < cutsq[ielem][jelem]) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; snaptr->inside[ninside] = j; - snaptr->wj[ninside] = wjelem[jelem]; - snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); - snaptr->element[ninside] = jelem; // element index for chem snap + snaptr->wj[ninside] = wjelem[jelem]; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); + snaptr->element[ninside] = jelem; // element index for chem snap ninside++; } } @@ -129,6 +139,7 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor else snaptr->compute_ui(ninside, 0); snaptr->compute_zi(); + if (chemflag) snaptr->compute_bi(ielem); else @@ -168,7 +179,6 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double const double ztmp = x[i][2]; const int itype = type[i]; const int ielem = pairmliap->map[itype]; - const double radi = radelem[ielem]; jlist = firstneigh[i]; jnum = numneigh[i]; @@ -194,7 +204,7 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double int jtype = type[j]; int jelem = pairmliap->map[jtype]; - if (rsq < cutsq[itype][jtype]) { + if (rsq < cutsq[ielem][jelem]) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; @@ -286,8 +296,9 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, const int itype = type[i]; int ielem = 0; if (chemflag) - ielem = map[itype]; - const double radi = radelem[ielem]; + // element map not yet implemented + // ielem = map[itype]; + const int ielem = itype-1; jlist = firstneigh[i]; jnum = numneigh[i]; @@ -311,28 +322,43 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, delz = x[j][2] - ztmp; rsq = delx*delx + dely*dely + delz*delz; int jtype = type[j]; - int jelem = map[jtype]; - - if (rsq < cutsq[itype][jtype]) { + // element map not yet implemented + // int jelem = map[jtype]; + const int jelem = jtype-1; + if (rsq < cutsq[ielem][jelem]) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; snaptr->inside[ninside] = j; - snaptr->wj[ninside] = wjelem[jelem]; - snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); + snaptr->wj[ninside] = wjelem[jelem]; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); snaptr->element[ninside] = jelem; // element index for chem snap ninside++; } } - snaptr->compute_ui(ninside, ielem); + if(chemflag) + snaptr->compute_ui(ninside, ielem); + else + snaptr->compute_ui(ninside, 0); + + snaptr->compute_zi(); - snaptr->compute_bi(ielem); + if(chemflag) + snaptr->compute_bi(ielem); + else + snaptr->compute_bi(0); for (int jj = 0; jj < ninside; jj++) { const int j = snaptr->inside[jj]; + + if(chemflag) snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], snaptr->rcutij[jj], jj, snaptr->element[jj]); + else + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj], jj, 0); + snaptr->compute_dbidrj(); // Accumulate gamma_lk*dB_k/dRi, -gamma_lk**dB_k/dRj @@ -359,14 +385,7 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, void MLIAPDescriptorSNAP::init() { - - snaptr = new SNA(lmp, rfac0, twojmax, - rmin0, switchflag, bzeroflag, - chemflag, bnormflag, wselfallflag, nelements); - snaptr->init(); - - ndescriptors = snaptr->ncoeff; } /* ---------------------------------------------------------------------- */ diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index 94aafc93a8..5ab96e19d4 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -40,6 +40,16 @@ MLIAPModel::MLIAPModel(LAMMPS* lmp, char* coefffilename) : Pointers(lmp) /* ---------------------------------------------------------------------- */ +MLIAPModel::MLIAPModel(LAMMPS* lmp, int nelements_in, int nparams_in) : Pointers(lmp) +{ + nelements = nelements_in; + nparams = nparams_in; + coeffelem = NULL; + nonlinearflag = 0; +} + +/* ---------------------------------------------------------------------- */ + MLIAPModel::~MLIAPModel() { memory->destroy(coeffelem); diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h index 06b23707a9..57f6f76214 100644 --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -21,6 +21,7 @@ namespace LAMMPS_NS { class MLIAPModel : protected Pointers { public: MLIAPModel(LAMMPS*, char*); + MLIAPModel(LAMMPS*, int, int); ~MLIAPModel(); virtual void gradient(class PairMLIAP*, class NeighList*, double**, double**, int)=0; virtual void param_gradient(int*, class NeighList*, double**, int**, int**, double**, double*)=0; diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp index 63e8220d14..a6d098ed26 100644 --- a/src/MLIAP/mliap_model_linear.cpp +++ b/src/MLIAP/mliap_model_linear.cpp @@ -31,7 +31,14 @@ using namespace LAMMPS_NS; MLIAPModelLinear::MLIAPModelLinear(LAMMPS* lmp, char* coefffilename) : MLIAPModel(lmp, coefffilename) { - nonlinearflag = 0; + ndescriptors = nparams - 1; +} + +/* ---------------------------------------------------------------------- */ + +MLIAPModelLinear::MLIAPModelLinear(LAMMPS* lmp, int nelements_in, int nparams_in) : + MLIAPModel(lmp, nelements_in, nparams_in) +{ ndescriptors = nparams - 1; } @@ -110,7 +117,9 @@ void MLIAPModelLinear::param_gradient(int *map, NeighList* list, i = list->ilist[ii]; const int itype = type[i]; - const int ielem = map[itype]; + // element map not yet implemented + // const int ielem = map[itype]; + const int ielem = itype-1; const int elemoffset = nparams*ielem; int l = elemoffset+1; diff --git a/src/MLIAP/mliap_model_linear.h b/src/MLIAP/mliap_model_linear.h index b7646aab45..db4cb26514 100644 --- a/src/MLIAP/mliap_model_linear.h +++ b/src/MLIAP/mliap_model_linear.h @@ -21,6 +21,7 @@ namespace LAMMPS_NS { class MLIAPModelLinear : public MLIAPModel { public: MLIAPModelLinear(LAMMPS*, char*); + MLIAPModelLinear(LAMMPS*, int, int); ~MLIAPModelLinear(); virtual void gradient(class PairMLIAP*, class NeighList*, double**, double**, int); virtual void param_gradient(int*, class NeighList*, double**, int**, int**, double**, double*); diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index 554d1a06a7..062e66959a 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -37,6 +37,15 @@ MLIAPModelQuadratic::MLIAPModelQuadratic(LAMMPS* lmp, char* coefffilename) : /* ---------------------------------------------------------------------- */ +MLIAPModelQuadratic::MLIAPModelQuadratic(LAMMPS* lmp, int nelements_in, int nparams_in) : + MLIAPModel(lmp, nelements_in, nparams_in) +{ + nonlinearflag = 1; + ndescriptors = sqrt(2*nparams)-1; +} + +/* ---------------------------------------------------------------------- */ + MLIAPModelQuadratic::~MLIAPModelQuadratic(){} /* ---------------------------------------------------------------------- diff --git a/src/MLIAP/mliap_model_quadratic.h b/src/MLIAP/mliap_model_quadratic.h index 4cfc669bbb..b597fc7664 100644 --- a/src/MLIAP/mliap_model_quadratic.h +++ b/src/MLIAP/mliap_model_quadratic.h @@ -21,6 +21,7 @@ namespace LAMMPS_NS { class MLIAPModelQuadratic : public MLIAPModel { public: MLIAPModelQuadratic(LAMMPS*, char*); + MLIAPModelQuadratic(LAMMPS*, int, int); ~MLIAPModelQuadratic(); virtual void gradient(class PairMLIAP*, class NeighList*, double**, double**, int); virtual void param_gradient(int*, class NeighList*, double**, int**, int**, double**, double*); From c57564252c2d4137146bde176636631124619daa Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 1 Jul 2020 15:07:37 -0600 Subject: [PATCH 08/79] Added descriptor file for compute mliap --- examples/mliap/compute.mliap.descriptor | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 examples/mliap/compute.mliap.descriptor diff --git a/examples/mliap/compute.mliap.descriptor b/examples/mliap/compute.mliap.descriptor new file mode 100644 index 0000000000..7fa4f1bcb0 --- /dev/null +++ b/examples/mliap/compute.mliap.descriptor @@ -0,0 +1,19 @@ +# LAMMPS SNAP parameters for MLIAP compute example + +# required +rcutfac 1.0 +twojmax 2 + +# elements + +nelems 2 +elems A B +radelems 2.3 2.0 +welems 1.0 0.96 + +# optional + +rfac0 0.99363 +rmin0 0 +bzeroflag 0 + From ed56878271d851fad78bfc5ff42ddd3c90a68d01 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jul 2020 18:43:53 -0400 Subject: [PATCH 09/79] remove specific dump styles from overview page --- doc/src/Commands_all.rst | 7 ------- 1 file changed, 7 deletions(-) diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 458238cca6..cb638ee390 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -46,13 +46,6 @@ An alphabetic list of all general LAMMPS commands. * :doc:`dimension ` * :doc:`displace_atoms ` * :doc:`dump ` - * :doc:`dump atom/adios ` - * :doc:`dump custom/adios ` - * :doc:`dump image ` - * :doc:`dump movie ` - * :doc:`dump netcdf ` - * :doc:`dump netcdf/mpiio ` - * :doc:`dump vtk ` * :doc:`dump_modify ` * :doc:`dynamical_matrix ` * :doc:`echo ` From 70d3d56944f036bb0b672d320542c322a1d38307 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jul 2020 18:44:24 -0400 Subject: [PATCH 10/79] add minimal doc page for compute smd/ulsph/effm --- doc/src/Commands_compute.rst | 1 + doc/src/compute.rst | 1 + doc/src/compute_smd_ulsph_effm.rst | 56 ++++++++++++++++++++++++++++++ 3 files changed, 58 insertions(+) create mode 100644 doc/src/compute_smd_ulsph_effm.rst diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index a54c4b4e03..a0a84f29f4 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -122,6 +122,7 @@ KOKKOS, o = USER-OMP, t = OPT. * :doc:`smd/tlsph/strain/rate ` * :doc:`smd/tlsph/stress ` * :doc:`smd/triangle/vertices ` + * :doc:`smd/ulsph/effm ` * :doc:`smd/ulsph/num/neighs ` * :doc:`smd/ulsph/strain ` * :doc:`smd/ulsph/strain/rate ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 754cc3e1aa..da2c8d28eb 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -268,6 +268,7 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`smd/tlsph/strain/rate ` - * :doc:`smd/tlsph/stress ` - per-particle Cauchy stress tensor for SPH particles * :doc:`smd/triangle/vertices ` - +* :doc:`smd/ulsph/effm ` - per-particle effective shear modulus * :doc:`smd/ulsph/num/neighs ` - * :doc:`smd/ulsph/strain ` - * :doc:`smd/ulsph/strain/rate ` - diff --git a/doc/src/compute_smd_ulsph_effm.rst b/doc/src/compute_smd_ulsph_effm.rst new file mode 100644 index 0000000000..94b1a6b6fe --- /dev/null +++ b/doc/src/compute_smd_ulsph_effm.rst @@ -0,0 +1,56 @@ +.. index:: compute smd/ulsph/effm + +compute smd/ulsph/effm command +================================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID smd/ulsph/effm + +* ID, group-ID are documented in :doc:`compute ` command +* smd/ulsph/effm = style name of this compute command + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute 1 all smd/ulsph/effm + +Description +""""""""""" + +Define a computation that outputs the effective shear modulus for +particles interacting via the updated Lagrangian SPH pair style. + +See `this PDF guide `_ to using Smooth +Mach Dynamics in LAMMPS. + +**Output info:** + +This compute calculates a per-particle vector, which can be accessed +by any command that uses per-particle values from a compute as input. +See the :doc:`Howto output ` doc page for an overview of +LAMMPS output options. + +The per-particle vector contains the current effective per atom shear +modulus as computed by the :doc:`pair smd/ulsph ` pair +style. + +Restrictions +"""""""""""" + +This compute is part of the USER-SMD package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. This compute can +only be used for particles which interact with the updated Lagrangian +SPH pair style. + +Related commands +"""""""""""""""" + +:doc:`pair smd/ulsph ` + +**Default:** none From 7350dd61d57a1fb3a2be6a1f43d5ac39dba5bdd8 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 1 Jul 2020 17:06:55 -0600 Subject: [PATCH 11/79] Tweaked input to match snap/in.snap.compute --- examples/mliap/compute.mliap.descriptor | 2 +- examples/mliap/in.mliap.snap.compute | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/mliap/compute.mliap.descriptor b/examples/mliap/compute.mliap.descriptor index 7fa4f1bcb0..c3fc432886 100644 --- a/examples/mliap/compute.mliap.descriptor +++ b/examples/mliap/compute.mliap.descriptor @@ -16,4 +16,4 @@ welems 1.0 0.96 rfac0 0.99363 rmin0 0 bzeroflag 0 - +switchflag 0 diff --git a/examples/mliap/in.mliap.snap.compute b/examples/mliap/in.mliap.snap.compute index 813e568387..bcdb08bc11 100644 --- a/examples/mliap/in.mliap.snap.compute +++ b/examples/mliap/in.mliap.snap.compute @@ -84,7 +84,7 @@ thermo 100 thermo_style custom & pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 & - c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] + c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[13][12] c_snap[7][12] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] From 84ee52a6e5fdfff34286d91d72c9eddd6b0b51ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jul 2020 19:09:11 -0400 Subject: [PATCH 12/79] add false positive --- doc/utils/sphinx-config/false_positives.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5378477fb7..726018a8bf 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -748,6 +748,7 @@ Eebt ees eFF efield +effm eflux eg Eggebrecht From 2a4e51fa386a4d3a7382a461976dd4b53ee4c88a Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 1 Jul 2020 17:11:02 -0600 Subject: [PATCH 13/79] Fixed a few problems, still not quite matching compute snap --- src/MLIAP/compute_mliap.cpp | 27 +++++++++------------------ 1 file changed, 9 insertions(+), 18 deletions(-) diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index 69c00fc94c..46c062ecaa 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -260,8 +260,7 @@ void ComputeMLIAP::compute_array() // compute descriptors, if needed - if (model->nonlinearflag) - descriptor->forward(map, list, descriptors); + descriptor->forward(map, list, descriptors); // calculate descriptor contributions to parameter gradients // and gamma = double gradient w.r.t. parameters and descriptors @@ -271,27 +270,12 @@ void ComputeMLIAP::compute_array() // for SNAP, this is a sparse natoms*nparams*ndescriptors matrix, // but in general it could be fully dense. - // *******Not implemented yet***************** - // This should populate the energy row and gamma - // For the linear model energy row will look just like the Bi accumulation - // in ComputeSNAP i.e. accumulating the intput descriptors vector, - // while gamma will be just 1's and 0's - // For the quadratic model, the energy row will be similar, - // while gamma will be 1's, 0's and Bi's - model->param_gradient(map, list, descriptors, gamma_row_index, gamma_col_index, gamma, egradient); // calculate descriptor gradient contributions to parameter gradients - // *******Not implemented yet***************** - // This will just take gamma and multiply it with - // descriptor gradient contributions i.e. dblist - // this will resemble snadi accumulation in ComputeSNAP - - // descriptor->param_backward(list, gamma, snadi); - descriptor->param_backward(map, list, gamma_nnz, gamma_row_index, gamma_col_index, gamma, mliap_peratom, yoffset, zoffset); @@ -328,6 +312,14 @@ void ComputeMLIAP::compute_array() dbdotr_compute(); + // copy descriptor gradient contributions to global array + + for (int itype = 0; itype < atom->ntypes; itype++) { + const int typeoffset_global = nperdim*itype; + for (int icoeff = 0; icoeff < nperdim; icoeff++) + mliap[0][icoeff+typeoffset_global] = egradient[icoeff+typeoffset_global]; + } + // sum up over all processes MPI_Allreduce(&mliap[0][0],&mliapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world); @@ -337,7 +329,6 @@ void ComputeMLIAP::compute_array() int irow = 0; double reference_energy = c_pe->compute_scalar(); mliapall[irow++][lastcol] = reference_energy; - printf("Reference energy = %g %g %g %d %d\n",reference_energy,mliapall[irow-1][lastcol],array[irow-1][lastcol],irow-1,lastcol); // assign virial stress to last column // switch to Voigt notation From c3fe0e77c20c45cd91ca91d0bef64405105e1977 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 09:13:57 -0400 Subject: [PATCH 14/79] expose guesspath function and add unit test --- src/utils.cpp | 15 ++++++--------- src/utils.h | 11 +++++++++++ unittest/utils/test_utils.cpp | 15 +++++++++++++++ 3 files changed, 32 insertions(+), 9 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index 296915981a..745cb72b56 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -109,14 +109,11 @@ std::string utils::getsyserror() return std::string(strerror(errno)); } -/** \brief try to detect pathname from FILE pointer. Currently only supported on Linux, otherwise will report "(unknown)". - * - * \param buf storage buffer for pathname. output will be truncated if not large enough - * \param len size of storage buffer. output will be truncated to this length - 1 - * \param fp FILE pointer structe from STDIO library for which we want to detect the name - * \return pointer to the storage buffer, i.e. buf +/* + * On Linux the folder /proc/self/fd holds symbolic links to the actual + * pathnames associated with each open file descriptor of the current process. */ -static const char *guesspath(char *buf, int len, FILE *fp) +const char *utils::guesspath(char *buf, int len, FILE *fp) { memset(buf,0,len); @@ -124,9 +121,9 @@ static const char *guesspath(char *buf, int len, FILE *fp) int fd = fileno(fp); // get pathname from /proc or copy (unknown) if (readlink(fmt::format("/proc/self/fd/{}",fd).c_str(),buf,len-1) <= 0) - strcpy(buf,"(unknown)"); + strncpy(buf,"(unknown)",len-1); #else - strcpy(buf,"(unknown)"); + strncpy(buf,"(unknown)",len-1); #endif return buf; } diff --git a/src/utils.h b/src/utils.h index 047f6be296..abaa87ca5f 100644 --- a/src/utils.h +++ b/src/utils.h @@ -210,6 +210,17 @@ namespace LAMMPS_NS { */ bool is_double(const std::string & str); + /** \brief try to detect pathname from FILE pointer. + * + * Currently only supported on Linux, otherwise will report "(unknown)". + * + * \param buf storage buffer for pathname. output will be truncated if not large enough + * \param len size of storage buffer. output will be truncated to this length - 1 + * \param fp FILE pointer structe from STDIO library for which we want to detect the name + * \return pointer to the storage buffer, i.e. buf + */ + const char *guesspath(char *buf, int len, FILE *fp); + /** * \brief Strip off leading part of path, return just the filename * \param path file path diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index c4b4042bf9..8e23f7dd97 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -22,6 +22,7 @@ using namespace LAMMPS_NS; using ::testing::Eq; +using ::testing::EndsWith; TEST(Utils, trim_comment) { @@ -277,6 +278,20 @@ TEST(Utils, strmatch_opt_range) ASSERT_TRUE(utils::strmatch("rigid", "^[0-9]*[p-s]igid")); } +TEST(Utils, guesspath) +{ + char buf[128]; + FILE *fp = fopen("test_guesspath.txt","w"); +#if defined(__linux__) + const char *path = utils::guesspath(buf,sizeof(buf),fp); + ASSERT_THAT(path,EndsWith("test_guesspath.txt")); +#else + const char *path = utils::guesspath(buf,sizeof(buf),fp); + ASSERT_THAT(path,EndsWith("(unknown)")); +#endif + fclose(fp); +} + TEST(Utils, path_join) { #if defined(_WIN32) From 8929ba42cd5e8a570f924f3affe0cf2c3ca79a99 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 09:50:15 -0400 Subject: [PATCH 15/79] enable exceptions by default when testing is enabled, so we can test for failures --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 960bc69d2c..87bdce937f 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -193,7 +193,7 @@ if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") target_compile_definitions(lammps PRIVATE -DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) endif() -option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF) +option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" ${ENABLE_TESTING}) if(LAMMPS_EXCEPTIONS) target_compile_definitions(lammps PUBLIC -DLAMMPS_EXCEPTIONS) endif() From a524eaf424eeb5f0138229cd234324895dd89398 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 10:27:35 -0400 Subject: [PATCH 16/79] add a few more tests --- unittest/utils/test_utils.cpp | 55 ++++++++++++++++++++++++++++++++++- 1 file changed, 54 insertions(+), 1 deletion(-) diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 8e23f7dd97..435d23e08c 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -35,6 +35,11 @@ TEST(Utils, count_words) ASSERT_EQ(utils::count_words("some text # comment"), 4); } +TEST(Utils, count_words_string) +{ + ASSERT_EQ(utils::count_words(std::string("some text # comment")), 4); +} + TEST(Utils, count_words_non_default) { ASSERT_EQ(utils::count_words("some text # comment", " #"), 3); @@ -68,6 +73,12 @@ TEST(Utils, split_words_escaped) ASSERT_EQ(list.size(), 3); } +TEST(Utils, split_words_quote_in_quoted) +{ + std::vector list = utils::split_words("one 't\\'wo' \"th\\\"ree\""); + ASSERT_EQ(list.size(), 3); +} + TEST(Utils, valid_integer1) { ASSERT_TRUE(utils::is_integer("10")); @@ -273,9 +284,51 @@ TEST(Utils, strmatch_char_range) ASSERT_TRUE(utils::strmatch("rigid", "^[ip-s]+gid")); } +TEST(Utils, strmatch_notchar_range) +{ + ASSERT_TRUE(utils::strmatch("rigid", "^[^a-g]+gid")); +} + +TEST(Utils, strmatch_backslash) +{ + ASSERT_TRUE(utils::strmatch("\\rigid", "^\\W\\w+gid")); +} + TEST(Utils, strmatch_opt_range) { - ASSERT_TRUE(utils::strmatch("rigid", "^[0-9]*[p-s]igid")); + ASSERT_TRUE(utils::strmatch("rigid", "^[0-9]*[\\Wp-s]igid")); +} + +TEST(Utils, strmatch_opt_char) +{ + ASSERT_TRUE(utils::strmatch("rigid", "^r?igid")); + ASSERT_TRUE(utils::strmatch("igid", "^r?igid")); +} + +TEST(Utils, strmatch_dot) +{ + ASSERT_TRUE(utils::strmatch("rigid", ".igid")); + ASSERT_TRUE(utils::strmatch("Rigid", ".igid")); +} + +TEST(Utils, strmatch_digit_nondigit) +{ + ASSERT_TRUE(utils::strmatch(" 5 angles\n", "^\\s*\\d+\\s+\\D+\\s")); +} + +TEST(Utils, strmatch_integer_noninteger) +{ + ASSERT_TRUE(utils::strmatch(" -5 angles\n", "^\\s*\\i+\\s+\\I+\\s")); +} + +TEST(Utils, strmatch_float_nonfloat) +{ + ASSERT_TRUE(utils::strmatch(" 5.0 angls\n", "^\\s*\\f+\\s+\\F+\\s")); +} + +TEST(Utils, strmatch_whitespace_nonwhitespace) +{ + ASSERT_TRUE(utils::strmatch(" 5.0 angles\n", "^\\s*\\S+\\s+\\S+\\s")); } TEST(Utils, guesspath) From 4660c043d8ab3b383b346950feaa9eb6117f6288 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 13:31:02 -0400 Subject: [PATCH 17/79] fix typo --- doc/src/package.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/package.rst b/doc/src/package.rst index 0761c2b573..238dc50115 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -518,7 +518,7 @@ script are supported by the KOKKOS package. In this case data can stay on the GPU for many timesteps without being moved between the host and GPU, if you use the *device* value. If your script uses styles (e.g. fixes) which are not yet supported by the KOKKOS package, then data has -to be move between the host and device anyway, so it is typically faster +to be moved between the host and device anyway, so it is typically faster to let the host handle communication, by using the *host* value. Using *host* instead of *no* will enable use of multiple threads to pack/unpack communicated data. When running small systems on a GPU, From 3a014a54302d32e22a27e2f532a895ffc4fd7e44 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 14:50:56 -0400 Subject: [PATCH 18/79] add unit tests for some file operations --- unittest/formats/CMakeLists.txt | 4 + unittest/formats/test_file_operations.cpp | 189 ++++++++++++++++++++++ 2 files changed, 193 insertions(+) create mode 100644 unittest/formats/test_file_operations.cpp diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index bf4300ff2e..1ae32c2777 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -19,3 +19,7 @@ if (PKG_MANYBODY) add_test(NAME EIMPotentialFileReader COMMAND test_eim_potential_file_reader WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(EIMPotentialFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") endif() + +add_executable(test_file_operations test_file_operations.cpp) +target_link_libraries(test_file_operations PRIVATE lammps GTest::GMock GTest::GTest) +add_test(NAME FileOperations COMMAND test_file_operations WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp new file mode 100644 index 0000000000..bf47c28391 --- /dev/null +++ b/unittest/formats/test_file_operations.cpp @@ -0,0 +1,189 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "info.h" +#include "input.h" +#include "lammps.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include +#include + +using namespace LAMMPS_NS; +using testing::StartsWith; +using testing::StrEq; +using utils::sfgets; +using utils::sfread; +using utils::split_words; + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +class FileOperationsTest : public ::testing::Test { +protected: + LAMMPS *lmp; + + void SetUp() override + { + const char *args[] = {"FileOperationsTest", "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_NE(lmp, nullptr); + FILE *fp = fopen("safe_file_read_test.txt", "wb"); + ASSERT_NE(fp, nullptr); + fputs("one line\n", fp); + fputs("two_lines\n", fp); + fputs("\n", fp); + fputs("no newline", fp); + fclose(fp); + } + + void TearDown() override + { + if (!verbose) ::testing::internal::CaptureStdout(); + delete lmp; + if (!verbose) ::testing::internal::GetCapturedStdout(); + remove("safe_file_read_test.txt"); + } +}; + +#define MAX_BUF_SIZE 128 +TEST_F(FileOperationsTest, safe_fgets) +{ + char buf[MAX_BUF_SIZE]; + + FILE *fp = fopen("safe_file_read_test.txt", "r"); + ASSERT_NE(fp, nullptr); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("one line\n")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("two_lines\n")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("\n")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, 4, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("no ")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("newline")); + + memset(buf, 0, MAX_BUF_SIZE); + ::testing::internal::CaptureStdout(); + if (Info::has_exceptions()) { + ASSERT_ANY_THROW( + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error)); + } else { + ASSERT_DEATH( + { utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); }, + ""); + } + std::string mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, StartsWith("ERROR on proc 0: Unexpected end of file while " + "reading file 'safe_file_read_test.txt'")); + + fclose(fp); +} + +#define MAX_BUF_SIZE 128 +TEST_F(FileOperationsTest, safe_fread) +{ + char buf[MAX_BUF_SIZE]; + + FILE *fp = fopen("safe_file_read_test.txt", "r"); + ASSERT_NE(fp, nullptr); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfread(FLERR, buf, 1, 9, fp, "safe_file_read_test.txt", lmp->error); + ASSERT_THAT(buf, StrEq("one line\n")); + + memset(buf, 0, MAX_BUF_SIZE); + utils::sfread(FLERR, buf, 1, 10, fp, "safe_file_read_test.txt", nullptr); + ASSERT_THAT(buf, StrEq("two_lines\n")); + + ::testing::internal::CaptureStdout(); + if (Info::has_exceptions()) { + ASSERT_ANY_THROW( + utils::sfread(FLERR, buf, 1, 100, fp, "safe_file_read_test.txt", lmp->error)); + } else { + ASSERT_DEATH( + { utils::sfread(FLERR, buf, 1, 100, fp, "safe_file_read_test.txt", lmp->error); }, ""); + } + std::string mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, StartsWith("ERROR on proc 0: Unexpected end of file while " + "reading file 'safe_file_read_test.txt'")); + + // short read but no error triggered due to passing a NULL pointer + memset(buf, 0, MAX_BUF_SIZE); + clearerr(fp); + rewind(fp); + utils::sfread(FLERR, buf, 1, 100, fp, "safe_file_read_test.txt", nullptr); + ASSERT_THAT(buf, StrEq("one line\ntwo_lines\n\nno newline")); + fclose(fp); +} + +TEST_F(FileOperationsTest, logmesg) +{ + char buf[8]; + ::testing::internal::CaptureStdout(); + lmp->input->one("echo none"); + ::testing::internal::GetCapturedStdout(); + ::testing::internal::CaptureStdout(); + utils::logmesg(lmp, "one\n"); + lmp->input->one("log test_logmesg.log"); + utils::logmesg(lmp, "two\n"); + lmp->input->one("log none"); + std::string out = ::testing::internal::GetCapturedStdout(); + memset(buf, 0, 8); + FILE *fp = fopen("test_logmesg.log", "r"); + fread(buf, 1, 8, fp); + fclose(fp); + ASSERT_THAT(out, StrEq("one\ntwo\n")); + ASSERT_THAT(buf, StrEq("two\n")); + remove("test_logmesg.log"); +} + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} From bc365117676611bb44b5dd582788c19248d549f8 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 2 Jul 2020 14:32:47 -0600 Subject: [PATCH 19/79] Correctly reproduced examples/in.snap.compute, not yet for quadratic case --- src/MLIAP/compute_mliap.cpp | 12 ++++------ src/MLIAP/mliap_descriptor_snap.cpp | 35 +++++++++++++---------------- src/thermo.cpp | 1 + 3 files changed, 21 insertions(+), 27 deletions(-) diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index 46c062ecaa..b32078bdc1 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -93,8 +93,8 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : nperdim = nparams; ndims_force = 3; ndims_virial = 6; - yoffset = nperdim; - zoffset = 2*nperdim; + yoffset = nperdim*atom->ntypes; + zoffset = 2*yoffset; natoms = atom->natoms; size_array_rows = 1+ndims_force*natoms+ndims_virial; size_array_cols = nperdim*atom->ntypes+1; @@ -169,14 +169,12 @@ void ComputeMLIAP::init() // allocate memory for global array - printf("size_array_rows = %d size_array_cols = %d\n",size_array_rows,size_array_cols); memory->create(mliap,size_array_rows,size_array_cols, "mliap:mliap"); memory->create(mliapall,size_array_rows,size_array_cols, "mliap:mliapall"); array = mliapall; - printf("nelements = %d nparams = %d\n",nelements,nparams); memory->create(egradient,nelements*nparams,"ComputeMLIAP:egradient"); // find compute for reference energy @@ -227,7 +225,6 @@ void ComputeMLIAP::compute_array() if (atom->nmax > nmax) { memory->destroy(mliap_peratom); nmax = atom->nmax; - printf("nmax = %d size_peratom = %d\n",nmax,size_peratom); memory->create(mliap_peratom,nmax,size_peratom, "mliap:mliap_peratom"); } @@ -256,7 +253,6 @@ void ComputeMLIAP::compute_array() memory->grow(gamma,list->inum,gamma_nnz,"ComputeMLIAP:gamma"); gamma_max = list->inum; } - printf("gamma_max %d %d %d %d %d %d %p\n",gamma_max, ndescriptors, gamma_nnz, nelements, nparams, list->inum, list); // compute descriptors, if needed @@ -283,7 +279,7 @@ void ComputeMLIAP::compute_array() // accumulate descriptor gradient contributions to global array for (int itype = 0; itype < atom->ntypes; itype++) { - const int typeoffset_local = ndims_peratom*nperdim*itype; + const int typeoffset_local = nperdim*itype; const int typeoffset_global = nperdim*itype; for (int icoeff = 0; icoeff < nperdim; icoeff++) { int irow = 1; @@ -360,7 +356,7 @@ void ComputeMLIAP::dbdotr_compute() int nall = atom->nlocal + atom->nghost; for (int i = 0; i < nall; i++) for (int itype = 0; itype < atom->ntypes; itype++) { - const int typeoffset_local = ndims_peratom*nperdim*itype; + const int typeoffset_local = nperdim*itype; const int typeoffset_global = nperdim*itype; double *snadi = mliap_peratom[i]+typeoffset_local; for (int icoeff = 0; icoeff < nperdim; icoeff++) { diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index ffb4ab65ff..bdbeaff43e 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -228,9 +228,6 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double // add to Fi, subtract from Fj snaptr->compute_yi(beta[ii]); - //for (int q=0; qidxu_max*2; q++){ - // fprintf(screen, "%i %f\n",q, snaptr->ylist_r[q]); - //} for (int jj = 0; jj < ninside; jj++) { int j = snaptr->inside[jj]; @@ -294,11 +291,11 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, const double ytmp = x[i][1]; const double ztmp = x[i][2]; const int itype = type[i]; - int ielem = 0; - if (chemflag) + int ielem = itype-1; + // element map not yet implemented + // if (chemflag) // element map not yet implemented // ielem = map[itype]; - const int ielem = itype-1; jlist = firstneigh[i]; jnum = numneigh[i]; @@ -322,14 +319,17 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, delz = x[j][2] - ztmp; rsq = delx*delx + dely*dely + delz*delz; int jtype = type[j]; + int jelem = jtype-1; // element map not yet implemented - // int jelem = map[jtype]; - const int jelem = jtype-1; + // if (chemflag) + // jelem = map[jtype]; + if (rsq < cutsq[ielem][jelem]) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; snaptr->inside[ninside] = j; + // element map not yet implemented snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); snaptr->element[ninside] = jelem; // element index for chem snap @@ -337,14 +337,13 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, } } - if(chemflag) + if (chemflag) snaptr->compute_ui(ninside, ielem); else snaptr->compute_ui(ninside, 0); - snaptr->compute_zi(); - if(chemflag) + if (chemflag) snaptr->compute_bi(ielem); else snaptr->compute_bi(0); @@ -352,12 +351,12 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, for (int jj = 0; jj < ninside; jj++) { const int j = snaptr->inside[jj]; - if(chemflag) - snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], - snaptr->rcutij[jj], jj, snaptr->element[jj]); - else - snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], - snaptr->rcutij[jj], jj, 0); + if(chemflag) + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj],jj, snaptr->element[jj]); + else + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj],jj, 0); snaptr->compute_dbidrj(); @@ -541,11 +540,9 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename) cut = 2.0*radelem[ielem]*rcutfac; if (cut > cutmax) cutmax = cut; cutsq[ielem][ielem] = cut*cut; - printf("ielem = %d ielem = %d cutsq[i][i] = %g\n",ielem, ielem, cutsq[ielem][ielem]); for(int jelem = ielem+1; jelem < nelements; jelem++) { cut = (radelem[ielem]+radelem[jelem])*rcutfac; cutsq[ielem][jelem] = cutsq[jelem][ielem] = cut*cut; - printf("ielem = %d jelem = %d cutsq[i][j] = %g\n",ielem, jelem, cutsq[ielem][jelem]); } } } diff --git a/src/thermo.cpp b/src/thermo.cpp index ea476dda04..339b641bb2 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -315,6 +315,7 @@ void Thermo::header() std::string hdr; for (int i = 0; i < nfield; i++) hdr += keyword[i] + std::string(" "); + hdr += "\n"; if (me == 0) utils::logmesg(lmp,hdr); } From bf8043fdb8c4c91266085924c5dc98c182187c60 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 2 Jul 2020 14:34:11 -0600 Subject: [PATCH 20/79] Correctly reproduced examples/in.snap.compute, not yet for quadratic case --- examples/mliap/in.mliap.quadratic.compute | 95 +++++++++++++++++++++++ examples/mliap/in.mliap.snap.compute | 10 +-- 2 files changed, 100 insertions(+), 5 deletions(-) create mode 100644 examples/mliap/in.mliap.quadratic.compute diff --git a/examples/mliap/in.mliap.quadratic.compute b/examples/mliap/in.mliap.quadratic.compute new file mode 100644 index 0000000000..0f9ba70290 --- /dev/null +++ b/examples/mliap/in.mliap.quadratic.compute @@ -0,0 +1,95 @@ +# Demonstrate MLIAP quadratic compute + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +atom_modify map hash +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 2 box + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_coeff * * ${zblz} ${zblz} + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 1 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string & +"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute vb all snav/atom ${snap_options} +compute db all snad/atom ${snap_options} + +# perform sums over atoms + +group snapgroup1 type 1 +group snapgroup2 type 2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_100 equal c_db[2][100] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic 2 21 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom & + pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 & + c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][37] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} diff --git a/examples/mliap/in.mliap.snap.compute b/examples/mliap/in.mliap.snap.compute index bcdb08bc11..4b88a3e52d 100644 --- a/examples/mliap/in.mliap.snap.compute +++ b/examples/mliap/in.mliap.snap.compute @@ -65,7 +65,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_30 equal c_db[2][30] +variable db_2_25 equal c_db[2][25] # set up compute snap generating global array @@ -77,14 +77,14 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(B_{000}^i, all i of type 2) -# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap thermo_style custom & - pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 & - c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[13][12] c_snap[7][12] + pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 & + c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] From f598ae7ebfd70e3657286fd9ea4afbe25e8ce11f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 16:40:47 -0400 Subject: [PATCH 21/79] update/add error message for using hybrid pair styles with KOKKOS --- src/pair_hybrid.cpp | 2 +- src/pair_hybrid_overlay.cpp | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index b0def607e4..375ff8cb05 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -434,7 +434,7 @@ void PairHybrid::coeff(int narg, char **arg) if (!allocated) allocate(); if (lmp->kokkos) - error->all(FLERR,"Cannot yet use pair hybrid with Kokkos"); + error->all(FLERR,"Must use pair_style hybrid/kk with Kokkos"); int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp index 4c2acfe8ba..be1ed79de9 100644 --- a/src/pair_hybrid_overlay.cpp +++ b/src/pair_hybrid_overlay.cpp @@ -33,6 +33,9 @@ void PairHybridOverlay::coeff(int narg, char **arg) if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); + if (lmp->kokkos) + error->all(FLERR,"Must use pair_style hybrid/overlay/kk with Kokkos"); + int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); From 307f54611f0b5746ee7487ecbd26bb714ad1df11 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 16:43:00 -0400 Subject: [PATCH 22/79] use doubles to avoid multiple integer overflows in slope() function --- src/variable.cpp | 25 +++++++++++-------------- 1 file changed, 11 insertions(+), 14 deletions(-) diff --git a/src/variable.cpp b/src/variable.cpp index 35eb0781b2..efdc701c1a 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -4057,7 +4057,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **treestack, int &ntreestack, double *argstack, int &nargstack, int ivar) { - bigint sx,sxx; + double sx,sxx; double value,sy,sxy; // word not a match to any special function @@ -4213,10 +4213,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, "variable formula",ivar); value = 0.0; - if (method == SLOPE) { - sx = sxx = 0; - sy = sxy = 0.0; - } + if (method == SLOPE) sx = sxx = sy = sxy = 0.0; else if (method == XMIN) value = BIG; else if (method == XMAX) value = -BIG; @@ -4235,10 +4232,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree, else if (method == AVE) value += vec[j]; else if (method == TRAP) value += vec[j]; else if (method == SLOPE) { - sx += i; + sx += (double)i; sy += vec[j]; - sxx += i*i; - sxy += i*vec[j]; + sxx += (double)i * (double)i; + sxy += (double)i * vec[j]; } j += nstride; } @@ -4256,10 +4253,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree, else if (method == AVE) value += one; else if (method == TRAP) value += one; else if (method == SLOPE) { - sx += i; + sx += (double)i; sy += one; - sxx += i*i; - sxy += i*one; + sxx += (double)i * (double)i; + sxy += (double)i * one; } } if (method == TRAP) { @@ -4281,10 +4278,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree, else if (method == AVE) value += one; else if (method == TRAP) value += one; else if (method == SLOPE) { - sx += i; + sx += (double) i; sy += one; - sxx += i*i; - sxy += i*one; + sxx += (double)i * (double)i; + sxy += (double)i * one; } } if (method == TRAP) value -= 0.5*vec[0] + 0.5*vec[nvec-1]; From cae9788d4296e1ad931f3a4b131ce9f2052e0d97 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 2 Jul 2020 14:43:48 -0600 Subject: [PATCH 23/79] Changed the compute examples to expose effect of different list orderings --- examples/snap/in.snap.compute | 10 +++++----- examples/snap/in.snap.compute.quadratic | 10 +++++----- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/examples/snap/in.snap.compute b/examples/snap/in.snap.compute index e698a134a6..b0c7314882 100644 --- a/examples/snap/in.snap.compute +++ b/examples/snap/in.snap.compute @@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_30 equal c_db[2][30] +variable db_2_25 equal c_db[2][25] # set up compute snap generating global array @@ -82,14 +82,14 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(B_{000}^i, all i of type 2) -# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap thermo_style custom & - pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 & - c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] + pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 & + c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] diff --git a/examples/snap/in.snap.compute.quadratic b/examples/snap/in.snap.compute.quadratic index 00e46bd3a8..c31ee4286d 100644 --- a/examples/snap/in.snap.compute.quadratic +++ b/examples/snap/in.snap.compute.quadratic @@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_120 equal c_db[2][120] +variable db_2_100 equal c_db[2][100] # set up compute snap generating global array @@ -80,16 +80,16 @@ fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector thermo 100 # test output: 1: total potential energy -# 2: xy component of stress tensor +# 2: xz component of stress tensor # 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) # 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap thermo_style custom & - pe pxy c_bsum2[20] c_vbsum[240] v_db_2_120 & - c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] + pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 & + c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] From db43aadf09b67e8643fad51084b9879eeb0387f6 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 2 Jul 2020 15:05:14 -0600 Subject: [PATCH 24/79] Got compute working for quadratic model --- examples/mliap/in.mliap.quadratic.compute | 2 +- src/MLIAP/mliap_model_quadratic.cpp | 4 +++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/examples/mliap/in.mliap.quadratic.compute b/examples/mliap/in.mliap.quadratic.compute index 0f9ba70290..6b346392fa 100644 --- a/examples/mliap/in.mliap.quadratic.compute +++ b/examples/mliap/in.mliap.quadratic.compute @@ -84,7 +84,7 @@ thermo 100 thermo_style custom & pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 & - c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][37] + c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index 062e66959a..ae97b30c47 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -143,7 +143,9 @@ void MLIAPModelQuadratic::param_gradient(int *map, NeighList* list, i = list->ilist[ii]; const int itype = type[i]; - const int ielem = map[itype]; + // element map not yet implemented + // const int ielem = map[itype]; + const int ielem = itype-1; const int elemoffset = nparams*ielem; // linear contributions From 40088f558cf5ea8cfa574fbea835daddfca41eb4 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Thu, 2 Jul 2020 23:11:50 +0100 Subject: [PATCH 25/79] Revert "Added fix bond/create/angle code and docu" This reverts commit 16eab647d44680e9962118c3e1211850cb529b5c. --- doc/src/Commands_fix.rst | 1 - doc/src/fix_bond_create.rst | 28 +----- src/MC/fix_bond_create.cpp | 32 ------- src/MC/fix_bond_create.h | 5 - src/MC/fix_bond_create_angle.cpp | 151 ------------------------------- src/MC/fix_bond_create_angle.h | 40 -------- 6 files changed, 5 insertions(+), 252 deletions(-) delete mode 100644 src/MC/fix_bond_create_angle.cpp delete mode 100644 src/MC/fix_bond_create_angle.h diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index d5cfdf4ef4..1f42d3530d 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -42,7 +42,6 @@ OPT. * :doc:`bocs ` * :doc:`bond/break ` * :doc:`bond/create ` - * :doc:`bond/create/angle ` * :doc:`bond/react ` * :doc:`bond/swap ` * :doc:`box/relax ` diff --git a/doc/src/fix_bond_create.rst b/doc/src/fix_bond_create.rst index fab5d6f0f0..0c48a800c9 100644 --- a/doc/src/fix_bond_create.rst +++ b/doc/src/fix_bond_create.rst @@ -2,8 +2,6 @@ fix bond/create command ======================= -fix bond/create/angle command -============================= Syntax """""" @@ -19,8 +17,8 @@ Syntax * Rmin = 2 atoms separated by less than Rmin can bond (distance units) * bondtype = type of created bonds * 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* - +* keyword = *iparam* or *jparam* or *prob* or *atype* or *dtype* or *itype* + .. parsed-literal:: *iparam* values = maxbond, newtype @@ -38,9 +36,6 @@ Syntax dihedraltype = type of created dihedrals *itype* value = impropertype impropertype = type of created impropers - *aconstrain* value = amin amax - amin = minimal angle at which new bonds can be created - amax = maximal angle at which new bonds can be created Examples """""""" @@ -50,7 +45,6 @@ Examples fix 5 all bond/create 10 1 2 0.8 1 fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 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 Description """"""""""" @@ -116,16 +110,7 @@ actually created. The *fraction* setting must be a value between 0.0 and 1.0. A uniform random number between 0.0 and 1.0 is generated and the eligible bond is only created if the random number < fraction. -The *aconstrain* keyword allows to specify a minimal and maximal angle -*amin* and *amax* between the two prospective bonding partners and a -third particle that is already bonded to one of the two partners. -Such a criterion can be important, for instance when new angle -potentials are simultaneously introduced after the formation of the -new bond. Without a restriction on the permissible angle, and for -stiffer angle potentials very large energies can arise and lead to -uncontrolled behavior. - -Any bond that is created is assigned a bond type of *bondtype*. +Any bond that is created is assigned a bond type of *bondtype* When a bond is created, data structures within LAMMPS that store bond topology are updated to reflect the creation. If the bond is part of @@ -252,11 +237,8 @@ Restrictions """""""""""" This fix is part of the MC package. It is only enabled if LAMMPS was -built with that package. See the :doc:`Build package ` doc page for more info. - -The *aconstrain* keyword is only available -when LAMMPS was built with the FixBondCreateAngle class. - +built with that package. See the :doc:`Build package ` +doc page for more info. Related commands """""""""""""""" diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index 7078fcad2a..629e6defff 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -79,11 +79,6 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : int seed = 12345; atype = dtype = itype = 0; - constrainflag = 0; - constrainpass = 0; - amin = 0; - amax = 180; - int iarg = 8; while (iarg < narg) { if (strcmp(arg[iarg],"iparam") == 0) { @@ -125,20 +120,6 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : itype = force->inumeric(FLERR,arg[iarg+1]); if (itype < 0) error->all(FLERR,"Illegal fix bond/create command"); iarg += 2; - } else if (strcmp(arg[iarg],"aconstrain") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); - amin = force->numeric(FLERR,arg[iarg+1]); - amax = force->inumeric(FLERR,arg[iarg+2]); - if (amin >= amax) - error->all(FLERR,"Illegal fix bond/create command"); - if (amin < 0 || amin > 180) - error->all(FLERR,"Illegal fix bond/create command"); - if (amax < 0 || amax > 180) - error->all(FLERR,"Illegal fix bond/create command"); - amin = (3.14159265358979323846/180.0) * amin; - amax = (3.14159265358979323846/180.0) * amax; - constrainflag = 1; - iarg += 3; } else error->all(FLERR,"Illegal fix bond/create command"); } @@ -453,11 +434,6 @@ void FixBondCreate::post_integrate() rsq = delx*delx + dely*dely + delz*delz; if (rsq >= cutsq) continue; - if (constrainflag) { - constrainpass = constrain(i,j,amin,amax); - if (!constrainpass) continue; - } - if (rsq < distsq[i]) { partner[i] = tag[j]; distsq[i] = rsq; @@ -466,7 +442,6 @@ void FixBondCreate::post_integrate() partner[j] = tag[i]; distsq[j] = rsq; } - } } @@ -1431,13 +1406,6 @@ double FixBondCreate::memory_usage() /* ---------------------------------------------------------------------- */ -int FixBondCreate::constrain(int i, int j, double amin, double amax) -{ - return 1; -} - -/* ---------------------------------------------------------------------- */ - void FixBondCreate::print_bb() { for (int i = 0; i < atom->nlocal; i++) { diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index 2fc286623d..1e4b9a11c1 100644 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -52,12 +52,9 @@ class FixBondCreate : public Fix { int btype,seed; int imaxbond,jmaxbond; int inewtype,jnewtype; - int constrainflag,constrainpass; - double amin,amax; double cutsq,fraction; int atype,dtype,itype; int angleflag,dihedralflag,improperflag; - int overflow; tagint lastcheck; @@ -87,8 +84,6 @@ class FixBondCreate : public Fix { void create_impropers(int); int dedup(int, int, tagint *); - virtual int constrain(int, int, double, double); - // DEBUG void print_bb(); diff --git a/src/MC/fix_bond_create_angle.cpp b/src/MC/fix_bond_create_angle.cpp deleted file mode 100644 index 7be5f2e276..0000000000 --- a/src/MC/fix_bond_create_angle.cpp +++ /dev/null @@ -1,151 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- - Contributing authors: - Joao Gregorio, Oliver Henrich (University of Strathclyde, Glasgow, UK) -------------------------------------------------------------------------- */ - -#include "fix_bond_create_angle.h" -#include "atom.h" -#include - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -FixBondCreateAngle::FixBondCreateAngle(LAMMPS *lmp, int narg, char **arg) : - FixBondCreate(lmp, narg, arg) -{ - -} - -/* ---------------------------------------------------------------------- */ - -FixBondCreateAngle::~FixBondCreateAngle() -{ - -} - -/* ---------------------------------------------------------------------- */ - -int FixBondCreateAngle::constrain(int i, int j, double amin, double amax) -{ - double **x = atom->x; - tagint *tag = atom->tag; - tagint **bond_atom = atom->bond_atom; - int *num_bond = atom->num_bond; - int **nspecial = atom->nspecial; - tagint **special = atom->special; - int *mask = atom->mask; - int *type = atom->type; - - double v1x = 0.0; - double v1y = 0.0; - double v1z = 0.0; - double v2x = 0.0; - double v2y = 0.0; - double v2z = 0.0; - - int flag = 0; - - // pass if both atoms have no neighbors: bond is always formed - if (nspecial[i][0] == 0 && nspecial[j][0] == 0){ - flag = 1; - } - - // pass if i has at least one neighbor and angle constraint is met - if (nspecial[i][0] != 0 && nspecial[j][0] == 0){ - - // calculate first vector between i and j - v1x = x[i][0] - x[j][0]; - v1y = x[i][1] - x[j][1]; - v1z = x[i][2] - x[j][2]; - - // calculate second vector between i and its first neighbor - v2x = x[i][0] - x[atom->map(special[i][0])][0]; - v2y = x[i][1] - x[atom->map(special[i][0])][1]; - v2z = x[i][2] - x[atom->map(special[i][0])][2]; - - // calculate angle between both vectors - angle1 = acos((v1x*v2x + v1y*v2y + v1z*v2z)/ - (sqrt(v1x*v1x + v1y*v1y + v1z*v1z)*sqrt(v2x*v2x + v2y*v2y + v2z*v2z))); - // set flag if the angle constraint is met - if (amin <= angle1 && angle1 <= amax) { - flag = 1; - } - } - - // pass if j has at least one neighbor and angle constraint is met - if (nspecial[j][0] != 0 && nspecial[i][0] == 0){ - - // calculate first vector between j and i - v1x = x[j][0] - x[i][0]; - v1y = x[j][1] - x[i][1]; - v1z = x[j][2] - x[i][2]; - // calculate second vector between j and its first neighbor - v2x = x[j][0] - x[atom->map(special[j][0])][0]; - v2y = x[j][1] - x[atom->map(special[j][0])][1]; - v2z = x[j][2] - x[atom->map(special[j][0])][2]; - - // calculate angle between both vectors - angle1 = acos((v1x*v2x + v1y*v2y + v1z*v2z)/ - (sqrt(v1x*v1x + v1y*v1y + v1z*v1z)*sqrt(v2x*v2x + v2y*v2y + v2z*v2z))); - // set flag if angle constraint is met - if (amin <= angle1 && angle1 <= amax) { - flag = 1; - } - } - - // pass if both i and j have at least one neighbor and angle constraint is met - if (nspecial[i][0] != 0 && nspecial[j][0] != 0){ - - // Calculate 1st angle - // calculate first vector between i and j - v1x = x[i][0] - x[j][0]; - v1y = x[i][1] - x[j][1]; - v1z = x[i][2] - x[j][2]; - - // calculate second vector between i and its first neighbor - v2x = x[i][0] - x[atom->map(special[i][0])][0]; - v2y = x[i][1] - x[atom->map(special[i][0])][1]; - v2z = x[i][2] - x[atom->map(special[i][0])][2]; - - // calculate angle between both vectors - angle1 = acos((v1x*v2x + v1y*v2y + v1z*v2z)/ - (sqrt(v1x*v1x + v1y*v1y + v1z*v1z)*sqrt(v2x*v2x + v2y*v2y + v2z*v2z))); - - // Calculate 2nd angle - // calculate first vector between i and j - v1x = x[j][0] - x[i][0]; - v1y = x[j][1] - x[i][1]; - v1z = x[j][2] - x[i][2]; - - // calculate second vector between i and its first neighbor - v2x = x[j][0] - x[atom->map(special[j][0])][0]; - v2y = x[j][1] - x[atom->map(special[j][0])][1]; - v2z = x[j][2] - x[atom->map(special[j][0])][2]; - - // calculate angle between both vectors - angle2 = acos((v1x*v2x + v1y*v2y + v1z*v2z)/ - (sqrt(v1x*v1x + v1y*v1y + v1z*v1z)*sqrt(v2x*v2x + v2y*v2y + v2z*v2z))); - // set flag if the angle constraint is met - - if ((amin <= angle1 && angle1 <= amax) && (amin <= angle2 && angle2 <= amax)){ - flag = 1; - } - - } - - return flag; - -} diff --git a/src/MC/fix_bond_create_angle.h b/src/MC/fix_bond_create_angle.h deleted file mode 100644 index 6c5d607a0d..0000000000 --- a/src/MC/fix_bond_create_angle.h +++ /dev/null @@ -1,40 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS - -FixStyle(bond/create/angle,FixBondCreateAngle) - -#else - -#ifndef LMP_FIX_BOND_CREATE_ANGLE_H -#define LMP_FIX_BOND_CREATE_ANGLE_H - -#include "fix_bond_create.h" - -namespace LAMMPS_NS { - -class FixBondCreateAngle : public FixBondCreate { - public: - FixBondCreateAngle(class LAMMPS *, int, char **); - ~FixBondCreateAngle(); - - private: - double angle1,angle2,amin,amax; - int constrain(int,int,double,double); -}; - -} - -#endif -#endif From 07afe1c66df75e43c5c1ef71e4fb6fb0196c6f60 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 2 Jul 2020 16:14:15 -0600 Subject: [PATCH 26/79] Added basic element map --- src/MLIAP/compute_mliap.cpp | 7 +++++++ src/MLIAP/mliap_descriptor_snap.cpp | 20 ++++---------------- src/MLIAP/mliap_model_linear.cpp | 4 +--- src/MLIAP/mliap_model_quadratic.cpp | 4 +--- 4 files changed, 13 insertions(+), 22 deletions(-) diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index b32078bdc1..74e0a34ee5 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -106,6 +106,13 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : nmax = 0; gamma_max = 0; + // create a minimal map, placeholder for more general map + + memory->create(map,atom->ntypes+1,"compute_mliap:map"); + + for (int i = 1; i <= atom->ntypes; i++) + map[i] = i-1; + } /* ---------------------------------------------------------------------- */ diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index bdbeaff43e..87b6c17166 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -92,9 +92,7 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor const double ytmp = x[i][1]; const double ztmp = x[i][2]; const int itype = type[i]; - // element map not yet implemented - // const int ielem = map[itype]; - const int ielem = itype-1; + const int ielem = map[itype]; jlist = list->firstneigh[i]; jnum = list->numneigh[i]; @@ -118,9 +116,7 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor delz = x[j][2] - ztmp; rsq = delx*delx + dely*dely + delz*delz; int jtype = type[j]; - // element map not yet implemented - // const int jelem = map[jtype]; - const int jelem = jtype-1; + const int jelem = map[jtype]; if (rsq < cutsq[ielem][jelem]) { snaptr->rij[ninside][0] = delx; @@ -291,11 +287,7 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, const double ytmp = x[i][1]; const double ztmp = x[i][2]; const int itype = type[i]; - int ielem = itype-1; - // element map not yet implemented - // if (chemflag) - // element map not yet implemented - // ielem = map[itype]; + const int ielem = map[itype]; jlist = firstneigh[i]; jnum = numneigh[i]; @@ -319,17 +311,13 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, delz = x[j][2] - ztmp; rsq = delx*delx + dely*dely + delz*delz; int jtype = type[j]; - int jelem = jtype-1; - // element map not yet implemented - // if (chemflag) - // jelem = map[jtype]; + const int jelem = map[jtype]; if (rsq < cutsq[ielem][jelem]) { snaptr->rij[ninside][0] = delx; snaptr->rij[ninside][1] = dely; snaptr->rij[ninside][2] = delz; snaptr->inside[ninside] = j; - // element map not yet implemented snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); snaptr->element[ninside] = jelem; // element index for chem snap diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp index a6d098ed26..f597d10b33 100644 --- a/src/MLIAP/mliap_model_linear.cpp +++ b/src/MLIAP/mliap_model_linear.cpp @@ -117,9 +117,7 @@ void MLIAPModelLinear::param_gradient(int *map, NeighList* list, i = list->ilist[ii]; const int itype = type[i]; - // element map not yet implemented - // const int ielem = map[itype]; - const int ielem = itype-1; + const int ielem = map[itype]; const int elemoffset = nparams*ielem; int l = elemoffset+1; diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index ae97b30c47..062e66959a 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -143,9 +143,7 @@ void MLIAPModelQuadratic::param_gradient(int *map, NeighList* list, i = list->ilist[ii]; const int itype = type[i]; - // element map not yet implemented - // const int ielem = map[itype]; - const int ielem = itype-1; + const int ielem = map[itype]; const int elemoffset = nparams*ielem; // linear contributions From 28bbb6afbc9189c02ef2ab3f3ff11162e8935b8a Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 2 Jul 2020 17:09:10 -0600 Subject: [PATCH 27/79] Doc page for compute mliap --- doc/src/compute_mliap.rst | 154 ++++++++++++++++++++++++++++++++++++++ doc/src/pair_mliap.rst | 8 +- 2 files changed, 158 insertions(+), 4 deletions(-) create mode 100644 doc/src/compute_mliap.rst diff --git a/doc/src/compute_mliap.rst b/doc/src/compute_mliap.rst new file mode 100644 index 0000000000..c04a647993 --- /dev/null +++ b/doc/src/compute_mliap.rst @@ -0,0 +1,154 @@ +.. index:: compute mliap + +compute mliap command +==================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute mliap + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute mliap model linear nelems nparams descriptor sna InP.mliap.descriptor + +Description +""""""""""" + +Compute style *mliap* provides a general interface to the gradient +of machine-learning interatomic potentials w.r.t. model parameters. +It is used primarily for calculating the gradient of energy, force, and +stress components w.r.t. model parameters, which is useful when training +:doc:`MLIAP pair_style ` to match target data. +It provides separate +definitions of the interatomic potential functional form (*model*) +and the geometric quantities that characterize the atomic positions +(*descriptor*). By defining *model* and *descriptor* separately, +it is possible to use many different models with a given descriptor, +or many different descriptors with a given model. Currently, the +compute supports just two models, *linear* and *quadratic*, +and one descriptor, *sna*, the SNAP descriptor used by +:doc:`pair_style snap `, including the linear, quadratic, +and chem variants. Work is currently underway to extend +the interface to handle neural network energy models, +and it is also straightforward to add new descriptor styles. + +The compute *mliap* command must be followed by two keywords +*model* and *descriptor* in either order. + +The *model* keyword is followed by a model style, currently limited to +either *linear* or *quadratic*. In both cases, +this is followed by two arguments. *nelems* is the number of elements. +It must be equal to the number of LAMMPS atom types. *nparams* +is the number of parameters per element for this model i.e. +the number of paramter gradients for each element. Note these definitions +are identical to those of *nelems* and *nparams* in the +:doc:`pair_style mliap ` model file. + +The *descriptor* keyword is followed by a descriptor style, and additional arguments. +Currently the only descriptor style is *sna*, indicating the bispectrum component +descriptors used by the Spectral Neighbor Analysis Potential (SNAP) potentials of +:doc:`pair_style snap `. +The \'p\' in SNAP is dropped, because keywords that match pair_styles are silently stripped +out by the LAMMPS command parser. A single additional argument specifies the descriptor filename +containing the parameters and setting used by the SNAP descriptor. +The descriptor filename usually ends in the *.mliap.descriptor* extension. +The format of this file is identical to descriptor file in the +:doc:`pair_style mliap `, and is described in detail +there. + +.. note:: + +The number of LAMMPS atom types (and the value of *nelems* in the model) +must match the value of *nelems* in the descriptor file. + +Compute *mliap* calculates a global array containing gradient information. +The number of columns in the array is the :math:`nelems \times nparams + 1`. +The first row of the array contain the derivative of potential energy w.r.t to +each parameter and each element. The last six rows +of the array contain the corresponding derivatives of the +virial stress tensor, listed in Voigt notation: *pxx*, *pyy*, *pzz*, +*pyz*, *pxz*, *pxy*. In between 3\*\ *N* rows containing the derivatives +of the force components. + +The element in the last column of each row contains +the potential energy, force, or stress, according to the row. +These quantities correspond to the user-specified reference potential +that must be subtracted from the target data when fitting SNAP. +The potential energy calculation uses the built in compute *thermo_pe*. +The stress calculation uses a compute called *snap_press* that is +automatically created behind the scenes, according to the following +command: + +.. code-block:: LAMMPS + + compute snap_press all pressure NULL virial + +See section below on output for a detailed explanation of the data +layout in the global array. + +Atoms not in the group do not contribute to this compute. +Neighbor atoms not in the group do not contribute to this compute. + +The neighbor list needed to compute this quantity is constructed each +time the calculation is performed (i.e. each time a snapshot of atoms +is dumped). Thus it can be inefficient to compute/dump this quantity +too frequently. + +.. note:: + + If you have a bonded system, then the settings of + :doc:`special_bonds ` command can remove pairwise + interactions between atoms in the same bond, angle, or dihedral. This + is the default setting for the :doc:`special_bonds ` + command, and means those pairwise interactions do not appear in the + neighbor list. Because this fix uses the neighbor list, it also means + those pairs will not be included in the calculation. One way to get + around this, is to write a dump file, and use the :doc:`rerun ` + command to compute the bispectrum components for snapshots in the dump + file. The rerun script can use a :doc:`special_bonds ` + command that includes all pairs in the neighbor list. + +---------- + +**Output info:** + +Compute *mliap* evaluates a global array. +The columns are arranged into +*nelems* blocks, listed in order of element *I*\ . Each block +contains one column for each of the *nparams* model parameters. +A final column contains the corresponding energy, force component +on an atom, or virial stress component. The rows of the array appear +in the following order: + +* 1 row: Derivatives of potential energy w.r.t. each parameter of each element. +* 3\*\ *N* rows: Derivatives of force components. x, y, and z components of +force on atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID. +* 6 rows: Derivatives of virial stress tensor w.r.t. each parameter of each element. +The ordering of the rows follows Voigt notation: *pxx*, *pyy*, *pzz*, +*pyz*, *pxz*, *pxy*. + +These values can be accessed by any command that uses per-atom values +from a compute as input. See the :doc:`Howto output ` doc +page for an overview of LAMMPS output options. + +Restrictions +"""""""""""" + +This compute is part of the MLIAP package. It is only enabled if +LAMMPS was built with that package. In addition, building LAMMPS with the MLIAP package +requires building LAMMPS with the SNAP package. +See the :doc:`Build package ` doc page for more info. +doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style snap ` + +**Default:** none diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index b569a26910..c65c4c66d5 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -47,9 +47,9 @@ where N is the number of LAMMPS atom types. The *model* keyword is followed by a model style, currently limited to either *linear* or *quadratic*. In both cases, this is followed by a single argument specifying the model filename containing the -linear or quadratic coefficients for a set of elements. +parameters for a set of elements. The model filename usually ends in the *.mliap.model* extension. -It may contain coefficients for many elements. The only requirement is that it +It may contain parameters for many elements. The only requirement is that it contain at least those element names appearing in the *pair_coeff* command. @@ -58,10 +58,10 @@ but follows a strict format after that. The first non-blank non-comment line must contain two integers: * nelems = Number of elements -* ncoeff = Number of coefficients +* nparams = Number of parameters This is followed by one block for each of the *nelem* elements. -Each block consists of *ncoeff* coefficients, one per line. +Each block consists of *nparams* parameters, one per line. Note that this format is similar, but not identical to that used for the :doc:`pair_style snap ` coefficient file. Specifically, the line containing the element weight and radius is omitted, From d331e75a14925559c631898b156d373af9993581 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 22:39:08 -0400 Subject: [PATCH 28/79] tweak test name --- unittest/commands/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index 472337f1bc..626301d404 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -1,4 +1,4 @@ add_executable(test_simple_commands test_simple_commands.cpp) target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest) -add_test(NAME TestSimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) From 0b298c7193f58a9448641d3010577f2169f951ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 23:07:01 -0400 Subject: [PATCH 29/79] add tests for supported and unsupported unit conversion when opening potentials --- .../formats/test_potential_file_reader.cpp | 38 ++++++++++++++++++- 1 file changed, 36 insertions(+), 2 deletions(-) diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp index b3795b22b2..0533d547c2 100644 --- a/unittest/formats/test_potential_file_reader.cpp +++ b/unittest/formats/test_potential_file_reader.cpp @@ -24,6 +24,7 @@ #include "MANYBODY/pair_tersoff_zbl.h" #include "MANYBODY/pair_vashishta.h" #include "USER-MISC/pair_tersoff_table.h" +#include "info.h" #include "input.h" #include "lammps.h" #include "potential_file_reader.h" @@ -35,6 +36,7 @@ #include using namespace LAMMPS_NS; +using ::testing::MatchesRegex; using utils::split_words; // whether to print verbose output (i.e. not capturing LAMMPS screen output). @@ -76,7 +78,8 @@ protected: } }; -TEST_F(PotentialFileReaderTest, Sw) +// open for native units +TEST_F(PotentialFileReaderTest, Sw_native) { if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("units metal"); @@ -87,6 +90,37 @@ TEST_F(PotentialFileReaderTest, Sw) ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE); } +// open with supported conversion enabled +TEST_F(PotentialFileReaderTest, Sw_conv) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("units real"); + PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + auto line = reader.next_line(PairSW::NPARAMS_PER_LINE); + ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE); +} + +// open without conversion enabled +TEST_F(PotentialFileReaderTest, Sw_noconv) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("units real"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ::testing::internal::CaptureStdout(); + if (Info::has_exceptions()) { + ASSERT_ANY_THROW( + PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL);); + } else { + ASSERT_DEATH( + { PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL); }, + ""); + } + std::string mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR on proc.*potential.*requires metal units but real.*")); +} + TEST_F(PotentialFileReaderTest, Comb) { if (!verbose) ::testing::internal::CaptureStdout(); @@ -241,7 +275,7 @@ TEST_F(PotentialFileReaderTest, UnitConvert) delete reader; if (!verbose) ::testing::internal::CaptureStdout(); - flag = utils::get_supported_conversions(utils::ENERGY); + flag = utils::get_supported_conversions(utils::ENERGY); lmp->input->one("units real"); reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag); if (!verbose) ::testing::internal::GetCapturedStdout(); From 7e16a17f31ab06f5a61ea8cf9cf2f8e5aa4a9aa0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 23:23:25 -0400 Subject: [PATCH 30/79] use consistently the name of the (unaccelerated) pair style in the potential file reader error messages --- src/GPU/pair_eam_alloy_gpu.cpp | 2 +- src/GPU/pair_eam_fs_gpu.cpp | 2 +- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 2 +- src/KOKKOS/pair_eam_fs_kokkos.cpp | 2 +- src/MANYBODY/pair_adp.cpp | 2 +- src/MANYBODY/pair_airebo.cpp | 6 +++--- src/MANYBODY/pair_bop.cpp | 2 +- src/MANYBODY/pair_comb.cpp | 2 +- src/MANYBODY/pair_comb3.cpp | 2 +- src/MANYBODY/pair_eam.cpp | 2 +- src/MANYBODY/pair_eam_alloy.cpp | 2 +- src/MANYBODY/pair_eam_fs.cpp | 2 +- src/MANYBODY/pair_eim.cpp | 2 +- src/MANYBODY/pair_gw.cpp | 2 +- src/MANYBODY/pair_gw_zbl.cpp | 2 +- src/MANYBODY/pair_sw.cpp | 3 +-- src/MANYBODY/pair_tersoff.cpp | 2 +- src/MANYBODY/pair_tersoff_mod.cpp | 2 +- src/MANYBODY/pair_tersoff_mod_c.cpp | 2 +- src/MANYBODY/pair_tersoff_zbl.cpp | 2 +- src/MANYBODY/pair_vashishta.cpp | 2 +- src/USER-INTEL/pair_eam_alloy_intel.cpp | 2 +- src/USER-INTEL/pair_eam_fs_intel.cpp | 2 +- src/USER-MISC/pair_tersoff_table.cpp | 2 +- src/USER-OMP/pair_eam_alloy_omp.cpp | 2 +- src/USER-OMP/pair_eam_fs_omp.cpp | 2 +- src/USER-OMP/pair_tersoff_zbl_omp.cpp | 2 +- 27 files changed, 29 insertions(+), 30 deletions(-) diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 275838385c..08ffaef978 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -372,7 +372,7 @@ void PairEAMAlloyGPU::read_file(char *filename) // read potential file if(comm->me == 0) { PotentialFileReader reader(PairEAM::lmp, filename, - "EAMAlloy", unit_convert_flag); + "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 271cb313da..a82107749b 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -371,7 +371,7 @@ void PairEAMFSGPU::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(PairEAM::lmp, filename, "EAMFS", + PotentialFileReader reader(PairEAM::lmp, filename, "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 2f03c5b00e..bea1b28544 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -985,7 +985,7 @@ void PairEAMAlloyKokkos::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 3bd5c644c6..978883ab58 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -985,7 +985,7 @@ void PairEAMFSKokkos::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMFS", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 23cff55ca2..74fd03e080 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -543,7 +543,7 @@ void PairADP::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "ADP"); + PotentialFileReader reader(lmp, filename, "adp"); try { reader.skip_line(); diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 73af9e1acf..085905192e 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -3363,17 +3363,17 @@ void PairAIREBO::read_file(char *filename) std::string header; switch (variant) { case AIREBO: - potential_name = "AIREBO"; + potential_name = "airebo"; header = "# AIREBO "; break; case REBO_2: - potential_name = "REBO2"; + potential_name = "rebo"; header = "# REBO2 "; break; case AIREBO_M: - potential_name = "Cannot open AIREBO-M"; + potential_name = "airebo/morse"; header = "# AIREBO-M "; break; diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 0a944c20a4..5b080c9f0e 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -4914,7 +4914,7 @@ void _noopt PairBOP::read_table(char *filename) { if (comm->me == 0) { try { - PotentialFileReader reader(lmp, filename, "BOP"); + PotentialFileReader reader(lmp, filename, "bop"); bop_types = reader.next_int(); elements = new char*[bop_types]; diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index ce42dcd82e..8c5871b71c 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -591,7 +591,7 @@ void PairComb::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "COMB"); + PotentialFileReader reader(lmp, file, "comb"); char * line; while((line = reader.next_line(NPARAMS_PER_LINE))) { diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index 289225608c..db6caa3d40 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -316,7 +316,7 @@ void PairComb3::read_lib() if (comm->me == 0) { try { - PotentialFileReader reader(lmp, "lib.comb3", "COMB3"); + PotentialFileReader reader(lmp, "lib.comb3", "comb3"); reader.next_dvector(ccutoff, 6); reader.next_dvector(ch_a, 7); diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index ba347ccf96..da2385237b 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -467,7 +467,7 @@ void PairEAM::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAM", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index 1d6148f8f3..3e33d40ee4 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -119,7 +119,7 @@ void PairEAMAlloy::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 654c64bbd5..fbe6bee529 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -119,7 +119,7 @@ void PairEAMFS::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMFS", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index 7b84de9de9..4321bd9f8b 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -1065,7 +1065,7 @@ EIMPotentialFileReader::EIMPotentialFileReader(LAMMPS *lmp, conversion_factor = utils::get_conversion_factor(utils::ENERGY,unit_convert); if (fp == NULL) { - error->one(FLERR, fmt::format("cannot open EIM potential file {}", filename)); + error->one(FLERR, fmt::format("cannot open eim potential file {}", filename)); } parse(fp); diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index 32b48f7eca..9b995e4b99 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -376,7 +376,7 @@ void PairGW::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "GW", unit_convert_flag); + PotentialFileReader reader(lmp, file, "gw", unit_convert_flag); char * line; // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp index ddc70174f6..97c1d01b93 100644 --- a/src/MANYBODY/pair_gw_zbl.cpp +++ b/src/MANYBODY/pair_gw_zbl.cpp @@ -70,7 +70,7 @@ void PairGWZBL::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "GW/ZBL", unit_convert_flag); + PotentialFileReader reader(lmp, file, "gw/zbl", unit_convert_flag); char * line; // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index 68ce28e9a1..3445680833 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -356,8 +356,7 @@ void PairSW::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "Stillinger-Weber", - unit_convert_flag); + PotentialFileReader reader(lmp, file, "sw", unit_convert_flag); char * line; // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index d690c96497..928550e9c5 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -401,7 +401,7 @@ void PairTersoff::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "Tersoff", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff", unit_convert_flag); char *line; // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index 6a60b0855c..64ce66c0cf 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -53,7 +53,7 @@ void PairTersoffMOD::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "TersoffMod", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff/mod", unit_convert_flag); char * line; // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp index da14463112..c4c86577e2 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.cpp +++ b/src/MANYBODY/pair_tersoff_mod_c.cpp @@ -44,7 +44,7 @@ void PairTersoffMODC::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "TersoffModC", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff/mod/c", unit_convert_flag); char * line; // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index adf78fe070..ac6694ccda 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -71,7 +71,7 @@ void PairTersoffZBL::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "TersoffZBL", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff/zbl", unit_convert_flag); char * line; // transparently convert units for supported conversions diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index 1b905a259b..61ee8b0fc0 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -362,7 +362,7 @@ void PairVashishta::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "Vashishta", unit_convert_flag); + PotentialFileReader reader(lmp, file, "vashishta", unit_convert_flag); char * line; // transparently convert units for supported conversions diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp index 15c6a985ce..31430e4bf7 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.cpp +++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp @@ -119,7 +119,7 @@ void PairEAMAlloyIntel::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMAlloy", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp index f0306f7426..c5804922f6 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.cpp +++ b/src/USER-INTEL/pair_eam_fs_intel.cpp @@ -119,7 +119,7 @@ void PairEAMFSIntel::read_file(char *filename) // read potential file if(comm->me == 0) { - PotentialFileReader reader(lmp, filename, "EAMFS", unit_convert_flag); + PotentialFileReader reader(lmp, filename, "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index 590a32c2c6..53719508ca 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -850,7 +850,7 @@ void PairTersoffTable::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "TersoffTable", unit_convert_flag); + PotentialFileReader reader(lmp, file, "tersoff/table", unit_convert_flag); char *line; // transparently convert units for supported conversions diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index 552bab14cd..3e0e423f3d 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -120,7 +120,7 @@ void PairEAMAlloyOMP::read_file(char *filename) // read potential file if(comm->me == 0) { PotentialFileReader reader(PairEAM::lmp, filename, - "EAMAlloy", unit_convert_flag); + "eam/alloy", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/USER-OMP/pair_eam_fs_omp.cpp index 5e9c76fa86..76e9840a5c 100644 --- a/src/USER-OMP/pair_eam_fs_omp.cpp +++ b/src/USER-OMP/pair_eam_fs_omp.cpp @@ -120,7 +120,7 @@ void PairEAMFSOMP::read_file(char *filename) // read potential file if(comm->me == 0) { PotentialFileReader reader(PairEAM::lmp, filename, - "EAMFS", unit_convert_flag); + "eam/fs", unit_convert_flag); // transparently convert units for supported conversions diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index fa6e84c71b..489baf41f1 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -92,7 +92,7 @@ void PairTersoffZBLOMP::read_file(char *file) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(PairTersoff::lmp, file, "TersoffZBLOMP", + PotentialFileReader reader(PairTersoff::lmp, file, "tersoff/zbl", unit_convert_flag); char * line; From 2c64809cd89c957df326c735038356a49bfb8f78 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jul 2020 23:35:25 -0400 Subject: [PATCH 31/79] enlarge buffer for guessed file name --- unittest/utils/test_utils.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 435d23e08c..3e3fe4aed3 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -333,7 +333,7 @@ TEST(Utils, strmatch_whitespace_nonwhitespace) TEST(Utils, guesspath) { - char buf[128]; + char buf[256]; FILE *fp = fopen("test_guesspath.txt","w"); #if defined(__linux__) const char *path = utils::guesspath(buf,sizeof(buf),fp); From 735f9ad592406fa889fd878aff4c61433c810956 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 3 Jul 2020 09:01:59 -0400 Subject: [PATCH 32/79] address logic error with check for KOKKOS version of hybrid styles --- src/pair_hybrid.cpp | 7 ++++--- src/pair_hybrid_overlay.cpp | 3 --- 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 375ff8cb05..646ddefc3e 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -28,6 +28,7 @@ #include "respa.h" #include "utils.h" #include "suffix.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -265,6 +266,9 @@ void PairHybrid::allocate() void PairHybrid::settings(int narg, char **arg) { if (narg < 1) error->all(FLERR,"Illegal pair_style command"); + if (lmp->kokkos && !utils::strmatch(force->pair_style,"^hybrid.*/kk$")) + error->all(FLERR,fmt::format("Must use pair_style {}/kk with Kokkos", + force->pair_style)); // delete old lists, since cannot just change settings @@ -433,9 +437,6 @@ void PairHybrid::coeff(int narg, char **arg) if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); - if (lmp->kokkos) - error->all(FLERR,"Must use pair_style hybrid/kk with Kokkos"); - int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp index be1ed79de9..4c2acfe8ba 100644 --- a/src/pair_hybrid_overlay.cpp +++ b/src/pair_hybrid_overlay.cpp @@ -33,9 +33,6 @@ void PairHybridOverlay::coeff(int narg, char **arg) if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); - if (lmp->kokkos) - error->all(FLERR,"Must use pair_style hybrid/overlay/kk with Kokkos"); - int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); From 1815ab610ec67c793bfc0ec485ba4b278ee025ee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 3 Jul 2020 11:26:43 -0400 Subject: [PATCH 33/79] remove hard dependency and configure spelling extension only if it can load enchant properly --- doc/utils/sphinx-config/conf.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index ffb43e7bff..9441f9dac5 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -16,6 +16,13 @@ import sys import os +has_enchant = False +try: + import enchant + has_enchant = True +except: + pass + # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the # documentation root, use os.path.abspath to make it absolute, like shown here. @@ -321,7 +328,7 @@ epub_author = 'The LAMMPS Developers' # configure spelling extension if present import importlib.util spelling_spec = importlib.util.find_spec("sphinxcontrib.spelling") -if spelling_spec: +if spelling_spec and has_enchant: extensions.append('sphinxcontrib.spelling') spelling_lang='en_US' From 9d0aee7426a1b9efded94f1b49714833d0c31ec7 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Fri, 3 Jul 2020 13:43:51 -0600 Subject: [PATCH 34/79] Added doc page for compute mliap and updated examples --- doc/src/compute_mliap.rst | 80 ++++--- doc/src/compute_sna_atom.rst | 4 +- doc/src/pair_mliap.rst | 21 +- .../log.03Jul20.mliap.quadratic.compute.g++.1 | 199 +++++++++++++++++ .../log.03Jul20.mliap.quadratic.compute.g++.4 | 200 ++++++++++++++++++ .../log.03Jul20.mliap.snap.compute.g++.1 | 199 +++++++++++++++++ .../log.03Jul20.mliap.snap.compute.g++.4 | 200 ++++++++++++++++++ examples/snap/in.snap.compute.quadratic | 4 +- ...e.g++.1 => log.03Jul20.snap.compute.g++.1} | 26 ++- ...e.g++.4 => log.03Jul20.snap.compute.g++.4} | 30 ++- ... log.03Jul20.snap.compute.quadratic.g++.1} | 26 ++- ... log.03Jul20.snap.compute.quadratic.g++.4} | 30 ++- 12 files changed, 921 insertions(+), 98 deletions(-) create mode 100644 examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.1 create mode 100644 examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.4 create mode 100644 examples/mliap/log.03Jul20.mliap.snap.compute.g++.1 create mode 100644 examples/mliap/log.03Jul20.mliap.snap.compute.g++.4 rename examples/snap/{log.27Nov18.snap.compute.g++.1 => log.03Jul20.snap.compute.g++.1} (87%) rename examples/snap/{log.27Nov18.snap.compute.g++.4 => log.03Jul20.snap.compute.g++.4} (86%) rename examples/snap/{log.27Nov18.snap.compute.quadratic.g++.1 => log.03Jul20.snap.compute.quadratic.g++.1} (87%) rename examples/snap/{log.27Nov18.snap.compute.quadratic.g++.4 => log.03Jul20.snap.compute.quadratic.g++.4} (86%) diff --git a/doc/src/compute_mliap.rst b/doc/src/compute_mliap.rst index c04a647993..91253b29c2 100644 --- a/doc/src/compute_mliap.rst +++ b/doc/src/compute_mliap.rst @@ -1,21 +1,36 @@ .. index:: compute mliap compute mliap command -==================== +===================== Syntax """""" .. code-block:: LAMMPS - compute mliap + compute ID group-ID mliap ... keyword values ... + +* ID, group-ID are documented in :doc:`compute ` command +* mliap = style name of this compute command +* two keyword/value pairs must be appended +* keyword = *model* or *descriptor* + + .. parsed-literal:: + + *model* values = style Nelems Nparams + style = *linear* or *quadratic* + Nelems = number of elements + Nparams = number of parameters per element + *descriptor* values = style filename + style = *sna* + filename = name of file containing descriptor definitions Examples """""""" .. code-block:: LAMMPS - compute mliap model linear nelems nparams descriptor sna InP.mliap.descriptor + compute mliap model linear 2 31 descriptor sna Ta06A.mliap.descriptor Description """"""""""" @@ -24,7 +39,7 @@ Compute style *mliap* provides a general interface to the gradient of machine-learning interatomic potentials w.r.t. model parameters. It is used primarily for calculating the gradient of energy, force, and stress components w.r.t. model parameters, which is useful when training -:doc:`MLIAP pair_style ` to match target data. +:doc:`mliap pair_style ` models to match target data. It provides separate definitions of the interatomic potential functional form (*model*) and the geometric quantities that characterize the atomic positions @@ -46,7 +61,7 @@ either *linear* or *quadratic*. In both cases, this is followed by two arguments. *nelems* is the number of elements. It must be equal to the number of LAMMPS atom types. *nparams* is the number of parameters per element for this model i.e. -the number of paramter gradients for each element. Note these definitions +the number of parameter gradients for each element. Note these definitions are identical to those of *nelems* and *nparams* in the :doc:`pair_style mliap ` model file. @@ -58,43 +73,44 @@ The \'p\' in SNAP is dropped, because keywords that match pair_styles are silent out by the LAMMPS command parser. A single additional argument specifies the descriptor filename containing the parameters and setting used by the SNAP descriptor. The descriptor filename usually ends in the *.mliap.descriptor* extension. -The format of this file is identical to descriptor file in the +The format of this file is identical to the descriptor file in the :doc:`pair_style mliap `, and is described in detail there. .. note:: -The number of LAMMPS atom types (and the value of *nelems* in the model) -must match the value of *nelems* in the descriptor file. + The number of LAMMPS atom types (and the value of *nelems* in the model) + must match the value of *nelems* in the descriptor file. Compute *mliap* calculates a global array containing gradient information. -The number of columns in the array is the :math:`nelems \times nparams + 1`. -The first row of the array contain the derivative of potential energy w.r.t to +The number of columns in the array is :math:`nelems \times nparams + 1`. +The first row of the array contain the derivative of potential energy w.r.t. to each parameter and each element. The last six rows of the array contain the corresponding derivatives of the virial stress tensor, listed in Voigt notation: *pxx*, *pyy*, *pzz*, -*pyz*, *pxz*, *pxy*. In between 3\*\ *N* rows containing the derivatives -of the force components. +*pyz*, *pxz*, *pxy*. In between the energy and stress rows are +the 3\*\ *N* rows containing the derivatives of the force components. +See section below on output for a detailed description of how +rows and columns are ordered. The element in the last column of each row contains the potential energy, force, or stress, according to the row. These quantities correspond to the user-specified reference potential -that must be subtracted from the target data when fitting SNAP. +that must be subtracted from the target data when training a model. The potential energy calculation uses the built in compute *thermo_pe*. -The stress calculation uses a compute called *snap_press* that is +The stress calculation uses a compute called *mliap_press* that is automatically created behind the scenes, according to the following command: .. code-block:: LAMMPS - compute snap_press all pressure NULL virial + compute mliap_press all pressure NULL virial See section below on output for a detailed explanation of the data layout in the global array. Atoms not in the group do not contribute to this compute. Neighbor atoms not in the group do not contribute to this compute. - The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms is dumped). Thus it can be inefficient to compute/dump this quantity @@ -102,17 +118,19 @@ too frequently. .. note:: - If you have a bonded system, then the settings of - :doc:`special_bonds ` command can remove pairwise + If the user-specified reference potentials includes bonded and + non-bonded pairwise interactions, then the settings of + :doc:`special_bonds ` command can remove pairwise interactions between atoms in the same bond, angle, or dihedral. This is the default setting for the :doc:`special_bonds ` command, and means those pairwise interactions do not appear in the neighbor list. Because this fix uses the neighbor list, it also means - those pairs will not be included in the calculation. One way to get - around this, is to write a dump file, and use the :doc:`rerun ` - command to compute the bispectrum components for snapshots in the dump - file. The rerun script can use a :doc:`special_bonds ` - command that includes all pairs in the neighbor list. + those pairs will not be included in the calculation. The :doc:`rerun ` + command is not an option here, since the reference potential is required + for the last column of the global array. A work-around is to prevent + pairwise interactions from being removed by explicitly adding a + *tiny* positive value for every pairwise interaction that would otherwise be + set to zero in the :doc:`special_bonds ` command. ---------- @@ -127,15 +145,14 @@ on an atom, or virial stress component. The rows of the array appear in the following order: * 1 row: Derivatives of potential energy w.r.t. each parameter of each element. -* 3\*\ *N* rows: Derivatives of force components. x, y, and z components of -force on atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID. -* 6 rows: Derivatives of virial stress tensor w.r.t. each parameter of each element. -The ordering of the rows follows Voigt notation: *pxx*, *pyy*, *pzz*, -*pyz*, *pxz*, *pxy*. +* 3\*\ *N* rows: Derivatives of force components. x, y, and z components of force on atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID. +* 6 rows: Derivatives of virial stress tensor w.r.t. each parameter of each element. The ordering of the rows follows Voigt notation: *pxx*, *pyy*, *pzz*, *pyz*, *pxz*, *pxy*. -These values can be accessed by any command that uses per-atom values +These values can be accessed by any command that uses a global array from a compute as input. See the :doc:`Howto output ` doc -page for an overview of LAMMPS output options. +page for an overview of LAMMPS output options. To see how this command +can be used within a Python workflow to train machine-learning interatomic +potentials, see the examples in `FitSNAP `_. Restrictions """""""""""" @@ -144,11 +161,10 @@ This compute is part of the MLIAP package. It is only enabled if LAMMPS was built with that package. In addition, building LAMMPS with the MLIAP package requires building LAMMPS with the SNAP package. See the :doc:`Build package ` doc page for more info. -doc page for more info. Related commands """""""""""""""" -:doc:`pair_style snap ` +:doc:`pair_style mliap ` **Default:** none diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 4e42c4523b..cf9339a30d 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -391,7 +391,9 @@ of :math:`K N_{elem}^3` columns. These values can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc -page for an overview of LAMMPS output options. +page for an overview of LAMMPS output options. To see how this command +can be used within a Python workflow to train SNAP potentials, +see the examples in `FitSNAP `_. Restrictions """""""""""" diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index c65c4c66d5..d4fd897b95 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -8,7 +8,19 @@ Syntax .. code-block:: LAMMPS - pair_style mliap + pair_style mliap ... keyword values ... + +* two keyword/value pairs must be appended +* keyword = *model* or *descriptor* + + .. parsed-literal:: + + *model* values = style filename + style = *linear* or *quadratic* + filename = name of file containing model definitions + *descriptor* values = style filename + style = *sna* + filename = name of file containing descriptor definitions Examples """""""" @@ -23,7 +35,7 @@ Description """"""""""" Pair style *mliap* provides a general interface to families of -machine-learning interatomic potentials. It provides separate +machine-learning interatomic potentials. It allows separate definitions of the interatomic potential functional form (*model*) and the geometric quantities that characterize the atomic positions (*descriptor*). By defining *model* and *descriptor* separately, @@ -34,6 +46,9 @@ and one descriptor, *sna*, the SNAP descriptor used by :doc:`pair_style snap ` command. The pair_style *mliap* command must be followed by two keywords *model* and *descriptor* in either order. A single @@ -131,6 +146,6 @@ See the :doc:`Build package ` doc page for more info. Related commands """""""""""""""" -:doc:`pair_style snap `, +:doc:`pair_style snap `, :doc:`compute mliap ` **Default:** none diff --git a/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.1 b/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.1 new file mode 100644 index 0000000000..d5226cec89 --- /dev/null +++ b/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.1 @@ -0,0 +1,199 @@ +LAMMPS (15 Jun 2020) +# Demonstrate MLIAP quadratic compute + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.000 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 1 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_100 equal c_db[2][100] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic 2 21 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 22.45 | 22.45 | 22.45 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.4 b/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.4 new file mode 100644 index 0000000000..dfa6483b53 --- /dev/null +++ b/examples/mliap/log.03Jul20.mliap.quadratic.compute.g++.4 @@ -0,0 +1,200 @@ +LAMMPS (15 Jun 2020) +# Demonstrate MLIAP quadratic compute + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) + 1 by 2 by 2 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 1 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_100 equal c_db[2][100] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic 2 21 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:964) +Per MPI rank memory allocation (min/avg/max) = 22.18 | 22.18 | 22.18 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 2e-06 on 4 procs for 0 steps with 2 atoms + +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 734.5 ave 735 max 734 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 82.5 ave 177 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +FullNghs: 165 ave 330 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 660 +Ave neighs/atom = 330 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mliap/log.03Jul20.mliap.snap.compute.g++.1 b/examples/mliap/log.03Jul20.mliap.snap.compute.g++.1 new file mode 100644 index 0000000000..083d451afa --- /dev/null +++ b/examples/mliap/log.03Jul20.mliap.snap.compute.g++.1 @@ -0,0 +1,199 @@ +LAMMPS (15 Jun 2020) +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 0 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_25 equal c_db[2][25] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear 2 6 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(B_{000}^i, all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 0 on 1 procs for 0 steps with 2 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0 | | | 0.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mliap/log.03Jul20.mliap.snap.compute.g++.4 b/examples/mliap/log.03Jul20.mliap.snap.compute.g++.4 new file mode 100644 index 0000000000..ebedaee049 --- /dev/null +++ b/examples/mliap/log.03Jul20.mliap.snap.compute.g++.4 @@ -0,0 +1,200 @@ +LAMMPS (15 Jun 2020) +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2 2 2 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) + 1 by 2 by 2 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 0 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_25 equal c_db[2][25] + +# set up compute snap generating global array + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear 2 6 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(B_{000}^i, all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:964) +Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.7 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 3.25e-06 on 4 procs for 0 steps with 2 atoms + +115.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.25e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 734.5 ave 735 max 734 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 82.5 ave 177 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +FullNghs: 165 ave 330 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 660 +Ave neighs/atom = 330 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/snap/in.snap.compute.quadratic b/examples/snap/in.snap.compute.quadratic index c31ee4286d..e03d4af3bf 100644 --- a/examples/snap/in.snap.compute.quadratic +++ b/examples/snap/in.snap.compute.quadratic @@ -80,9 +80,9 @@ fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector thermo 100 # test output: 1: total potential energy -# 2: xz component of stress tensor +# 2: xy component of stress tensor # 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) -# 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) # 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap diff --git a/examples/snap/log.27Nov18.snap.compute.g++.1 b/examples/snap/log.03Jul20.snap.compute.g++.1 similarity index 87% rename from examples/snap/log.27Nov18.snap.compute.g++.1 rename to examples/snap/log.03Jul20.snap.compute.g++.1 index b189c552da..8b9fe80a07 100644 --- a/examples/snap/log.27Nov18.snap.compute.g++.1 +++ b/examples/snap/log.03Jul20.snap.compute.g++.1 @@ -1,6 +1,4 @@ -LAMMPS (20 Nov 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) - using 1 OpenMP thread(s) per MPI task +LAMMPS (15 Jun 2020) # Demonstrate bispectrum computes # initialize simulation @@ -30,11 +28,11 @@ region box block 0 1 0 ${ny} 0 ${nz} region box block 0 1 0 1 0 ${nz} region box block 0 1 0 1 0 1 create_box 2 box -Created orthogonal box = (0 0 0) to (2 2 2) +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) 1 by 1 by 1 MPI processor grid create_atoms 2 box Created 2 atoms - create_atoms CPU = 0.000478029 secs + create_atoms CPU = 0.000 seconds mass * 180.88 @@ -105,7 +103,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_30 equal c_db[2][30] +variable db_2_25 equal c_db[2][25] # set up compute snap generating global array @@ -118,12 +116,12 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(B_{000}^i, all i of type 2) -# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap -thermo_style custom pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] @@ -166,11 +164,11 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 Mbytes -PotEng Pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] - 322.86952 1505558.1 364182.88 381.32218 -855.04473 322.86952 1505558.1 364182.88 381.32218 -855.04473 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms -104.9% CPU use with 1 MPI tasks x 1 OpenMP threads +200.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -180,7 +178,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/snap/log.27Nov18.snap.compute.g++.4 b/examples/snap/log.03Jul20.snap.compute.g++.4 similarity index 86% rename from examples/snap/log.27Nov18.snap.compute.g++.4 rename to examples/snap/log.03Jul20.snap.compute.g++.4 index f979123b2a..ff68bf75d5 100644 --- a/examples/snap/log.27Nov18.snap.compute.g++.4 +++ b/examples/snap/log.03Jul20.snap.compute.g++.4 @@ -1,6 +1,4 @@ -LAMMPS (20 Nov 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) - using 1 OpenMP thread(s) per MPI task +LAMMPS (15 Jun 2020) # Demonstrate bispectrum computes # initialize simulation @@ -30,11 +28,11 @@ region box block 0 1 0 ${ny} 0 ${nz} region box block 0 1 0 1 0 ${nz} region box block 0 1 0 1 0 1 create_box 2 box -Created orthogonal box = (0 0 0) to (2 2 2) +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) 1 by 2 by 2 MPI processor grid create_atoms 2 box Created 2 atoms - create_atoms CPU = 0.000610113 secs + create_atoms CPU = 0.001 seconds mass * 180.88 @@ -105,7 +103,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_30 equal c_db[2][30] +variable db_2_25 equal c_db[2][25] # set up compute snap generating global array @@ -118,12 +116,12 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(B_{000}^i, all i of type 2) -# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap -thermo_style custom pe pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] @@ -165,13 +163,13 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:936) -Per MPI rank memory allocation (min/avg/max) = 8.211 | 8.254 | 8.295 Mbytes -PotEng Pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] - 322.86952 1505558.1 364182.88 381.32218 -855.04473 322.86952 1505558.1 364182.88 381.32218 -855.04473 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 2 atoms +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:964) +Per MPI rank memory allocation (min/avg/max) = 9.945 | 9.988 | 10.03 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[12][10] c_snap[6][10] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 2.75e-06 on 4 procs for 0 steps with 2 atoms -104.9% CPU use with 4 MPI tasks x 1 OpenMP threads +90.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -181,7 +179,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 2.75e-06 | | |100.00 Nlocal: 0.5 ave 1 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.1 b/examples/snap/log.03Jul20.snap.compute.quadratic.g++.1 similarity index 87% rename from examples/snap/log.27Nov18.snap.compute.quadratic.g++.1 rename to examples/snap/log.03Jul20.snap.compute.quadratic.g++.1 index c2054023ed..a52810063c 100644 --- a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.1 +++ b/examples/snap/log.03Jul20.snap.compute.quadratic.g++.1 @@ -1,6 +1,4 @@ -LAMMPS (20 Nov 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) - using 1 OpenMP thread(s) per MPI task +LAMMPS (15 Jun 2020) # Demonstrate bispectrum computes # initialize simulation @@ -30,11 +28,11 @@ region box block 0 1 0 ${ny} 0 ${nz} region box block 0 1 0 1 0 ${nz} region box block 0 1 0 1 0 1 create_box 2 box -Created orthogonal box = (0 0 0) to (2 2 2) +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) 1 by 1 by 1 MPI processor grid create_atoms 2 box Created 2 atoms - create_atoms CPU = 0.000473976 secs + create_atoms CPU = 0.001 seconds mass * 180.88 @@ -105,7 +103,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_120 equal c_db[2][120] +variable db_2_100 equal c_db[2][100] # set up compute snap generating global array @@ -118,12 +116,12 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) -# 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap -thermo_style custom pe pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] @@ -166,11 +164,11 @@ Neighbor list info ... stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.78 | 21.78 | 21.78 Mbytes -PotEng Pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] - 322.86952 1505558.1 4.2492771e+08 7860489.6 -17625699 322.86952 1505558.1 4.2492771e+08 7860489.6 -17625699 -Loop time of 2.14577e-06 on 1 procs for 0 steps with 2 atoms +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms -93.2% CPU use with 1 MPI tasks x 1 OpenMP threads +200.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -180,7 +178,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.4 b/examples/snap/log.03Jul20.snap.compute.quadratic.g++.4 similarity index 86% rename from examples/snap/log.27Nov18.snap.compute.quadratic.g++.4 rename to examples/snap/log.03Jul20.snap.compute.quadratic.g++.4 index 819397f745..ba674cd4fa 100644 --- a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.4 +++ b/examples/snap/log.03Jul20.snap.compute.quadratic.g++.4 @@ -1,6 +1,4 @@ -LAMMPS (20 Nov 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) - using 1 OpenMP thread(s) per MPI task +LAMMPS (15 Jun 2020) # Demonstrate bispectrum computes # initialize simulation @@ -30,11 +28,11 @@ region box block 0 1 0 ${ny} 0 ${nz} region box block 0 1 0 1 0 ${nz} region box block 0 1 0 1 0 1 create_box 2 box -Created orthogonal box = (0 0 0) to (2 2 2) +Created orthogonal box = (0.0 0.0 0.0) to (2.0 2.0 2.0) 1 by 2 by 2 MPI processor grid create_atoms 2 box Created 2 atoms - create_atoms CPU = 0.000118971 secs + create_atoms CPU = 0.001 seconds mass * 180.88 @@ -105,7 +103,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*] # fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_120 equal c_db[2][120] +variable db_2_100 equal c_db[2][100] # set up compute snap generating global array @@ -118,12 +116,12 @@ thermo 100 # test output: 1: total potential energy # 2: xy component of stress tensor # 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) -# 4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) -# 5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) # # followed by 5 counterparts from compute snap -thermo_style custom pe pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] thermo_modify norm no # dump mydump_db all custom 1000 dump_db id c_db[*] @@ -165,13 +163,13 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:936) -Per MPI rank memory allocation (min/avg/max) = 19.7 | 19.74 | 19.78 Mbytes -PotEng Pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] - 322.86952 1505558.1 4.2492771e+08 7860489.6 -17625699 322.86952 1505558.1 4.2492771e+08 7860489.6 -17625699 -Loop time of 2.80142e-06 on 4 procs for 0 steps with 2 atoms +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:964) +Per MPI rank memory allocation (min/avg/max) = 21.43 | 21.47 | 21.52 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[12][40] c_snap[6][40] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 2.25e-06 on 4 procs for 0 steps with 2 atoms -107.1% CPU use with 4 MPI tasks x 1 OpenMP threads +111.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -181,7 +179,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.801e-06 | | |100.00 +Other | | 2.25e-06 | | |100.00 Nlocal: 0.5 ave 1 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 From feec9673d892f1143fa115b0ec4620a85858718f Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Fri, 3 Jul 2020 14:03:00 -0600 Subject: [PATCH 35/79] Fixed html and spelling warnings --- doc/src/Commands_compute.rst | 1 + doc/src/compute.rst | 3 ++- doc/utils/sphinx-config/false_positives.txt | 1 + 3 files changed, 4 insertions(+), 1 deletion(-) diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index a54c4b4e03..4d2ceabb4d 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -80,6 +80,7 @@ KOKKOS, o = USER-OMP, t = OPT. * :doc:`ke/eff ` * :doc:`ke/rigid ` * :doc:`mesont ` + * :doc:`mliap ` * :doc:`momentum ` * :doc:`msd ` * :doc:`msd/chunk ` diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 754cc3e1aa..b74d2f70ba 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -225,6 +225,7 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`ke/atom/eff ` - per-atom translational and radial kinetic energy in the electron force field model * :doc:`ke/eff ` - kinetic energy of a group of nuclei and electrons in the electron force field model * :doc:`ke/rigid ` - translational kinetic energy of rigid bodies +* :doc:`mliap ` - gradients of energy and forces w.r.t. model parameters and related quantities for training machine learning interatomic potentials * :doc:`momentum ` - translational momentum * :doc:`msd ` - mean-squared displacement of group of atoms * :doc:`msd/chunk ` - mean-squared displacement for each chunk @@ -273,7 +274,7 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`smd/ulsph/strain/rate ` - * :doc:`smd/ulsph/stress ` - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics * :doc:`smd/vol ` - per-particle volumes and their sum in Smooth Mach Dynamics -* :doc:`snap ` - bispectrum components and related quantities for a group of atoms +* :doc:`snap ` - gradients of SNAP energy and forces w.r.t. linear coefficients and related quantities for fitting SNAP potentials * :doc:`sna/atom ` - bispectrum components for each atom * :doc:`snad/atom ` - derivative of bispectrum components for each atom * :doc:`snav/atom ` - virial contribution from bispectrum components for each atom diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 2bc3c2a0f6..9f188bd2f8 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2081,6 +2081,7 @@ Novint np Npair Npairs +nparams nparticle npernode nph From 8dae5d5fc7e61c3535888c08adbc99909cb5b82c Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 3 Jul 2020 21:03:24 +0100 Subject: [PATCH 36/79] Added special_bonds command to input files --- .../cgdna/examples/oxDNA/duplex1/in.duplex1 | 2 + ...uplex1.g++.1 => log.30Jun20.duplex1.g++.1} | 55 +- ...uplex1.g++.4 => log.30Jun20.duplex1.g++.4} | 55 +- .../cgdna/examples/oxDNA/duplex2/in.duplex2 | 2 + .../oxDNA/duplex2/log.07Aug19.duplex2.g++.1 | 1168 ---------------- .../oxDNA/duplex2/log.07Aug19.duplex2.g++.4 | 1168 ---------------- .../oxDNA/duplex2/log.30Jun20.duplex2.g++.1 | 1176 ++++++++++++++++ .../oxDNA/duplex2/log.30Jun20.duplex2.g++.4 | 1176 ++++++++++++++++ .../cgdna/examples/oxDNA2/duplex1/in.duplex1 | 2 + ...uplex1.g++.1 => log.30Jun20.duplex1.g++.1} | 52 +- ...uplex1.g++.4 => log.30Jun20.duplex1.g++.4} | 54 +- .../cgdna/examples/oxDNA2/duplex2/in.duplex2 | 2 + .../oxDNA2/duplex2/log.07Aug19.duplex2.g++.1 | 1174 ---------------- .../oxDNA2/duplex2/log.07Aug19.duplex2.g++.4 | 1174 ---------------- .../oxDNA2/duplex2/log.30Jun20.duplex2.g++.1 | 1184 +++++++++++++++++ .../oxDNA2/duplex2/log.30Jun20.duplex2.g++.4 | 1184 +++++++++++++++++ .../cgdna/examples/oxDNA2/duplex3/in.duplex3 | 2 + ...uplex3.g++.1 => log.30Jun20.duplex3.g++.1} | 54 +- ...uplex3.g++.4 => log.30Jun20.duplex3.g++.4} | 52 +- .../oxDNA2/unique_bp/in.duplex4.4type | 7 +- .../oxDNA2/unique_bp/in.duplex4.8type | 7 +- ...pe.g++1 => log.30Jun20.duplex4.4type.g++1} | 84 +- ...pe.g++4 => log.30Jun20.duplex4.4type.g++4} | 88 +- ...pe.g++1 => log.30Jun20.duplex4.8type.g++1} | 104 +- ...pe.g++4 => log.30Jun20.duplex4.8type.g++4} | 110 +- .../cgdna/examples/oxRNA2/duplex4/in.duplex4 | 2 + .../oxRNA2/duplex4/log.30Jun20.duplex4.g++.1 | 1183 ++++++++++++++++ .../oxRNA2/duplex4/log.30Jun20.duplex4.g++.4 | 1183 ++++++++++++++++ .../oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 | 1174 ---------------- .../oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 | 1174 ---------------- src/USER-CGDNA/bond_oxdna_fene.cpp | 5 +- 31 files changed, 7517 insertions(+), 7340 deletions(-) rename examples/USER/cgdna/examples/oxDNA/duplex1/{log.07Aug19.duplex1.g++.1 => log.30Jun20.duplex1.g++.1} (98%) rename examples/USER/cgdna/examples/oxDNA/duplex1/{log.07Aug19.duplex1.g++.4 => log.30Jun20.duplex1.g++.4} (98%) delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.4 rename examples/USER/cgdna/examples/oxDNA2/duplex1/{log.07Aug19.duplex1.g++.1 => log.30Jun20.duplex1.g++.1} (98%) rename examples/USER/cgdna/examples/oxDNA2/duplex1/{log.07Aug19.duplex1.g++.4 => log.30Jun20.duplex1.g++.4} (98%) delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.4 rename examples/USER/cgdna/examples/oxDNA2/duplex3/{log.07Aug19.duplex3.g++.1 => log.30Jun20.duplex3.g++.1} (98%) rename examples/USER/cgdna/examples/oxDNA2/duplex3/{log.07Aug19.duplex3.g++.4 => log.30Jun20.duplex3.g++.4} (98%) rename examples/USER/cgdna/examples/oxDNA2/unique_bp/{log.07Aug19.duplex4.4type.g++1 => log.30Jun20.duplex4.4type.g++1} (75%) rename examples/USER/cgdna/examples/oxDNA2/unique_bp/{log.07Aug19.duplex4.4type.g++4 => log.30Jun20.duplex4.4type.g++4} (75%) rename examples/USER/cgdna/examples/oxDNA2/unique_bp/{log.07Aug19.duplex4.8type.g++1 => log.30Jun20.duplex4.8type.g++1} (79%) rename examples/USER/cgdna/examples/oxDNA2/unique_bp/{log.07Aug19.duplex4.8type.g++4 => log.30Jun20.duplex4.8type.g++4} (78%) create mode 100644 examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.1 create mode 100644 examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.4 delete mode 100644 examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 index 254c551f4e..04ff545704 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk @@ -48,6 +49,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.1 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.1 rename to examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.1 index 3a4b84bffd..42c22b9f76 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 @@ -12,7 +12,10 @@ newton off boundary p p p + + atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,9 +38,8 @@ read_data data.duplex1 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 9.5e-05 secs - read_data CPU = 0.001865 secs - + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds set atom * mass 3.1575 10 settings made for mass @@ -47,6 +49,12 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk @@ -69,6 +77,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -99,9 +108,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.956 - ghost atom cutoff = 1.956 - binsize = 0.978, bins = 41 41 41 + master list distance cutoff = 1.9560004 + ghost atom cutoff = 2.5 + binsize = 0.97800022, bins = 41 41 41 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair oxdna/excv, perpetual attributes: half, newton off @@ -128,8 +137,8 @@ Neighbor list info ... pair build: copy stencil: none bin: none -WARNING: Communication cutoff 1.956 is shorter than a bond length based estimate of 2.12875. This may lead to errors. (../comm.cpp:685) -Per MPI rank memory allocation (min/avg/max) = 2.836 | 2.836 | 2.836 Mbytes +0 ekin = 0 | erot = 0 | epot = -14.6424332448164 | etot = -14.6424332448164 +Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.883 | 7.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 @@ -1133,34 +1142,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.188315843917336 | erot = 0.335221830001114 | epot = -15.1659709188676 | etot = -14.6424332449491 1000000 ekin = 0.1816243230724 | erot = 0.33096613964385 | epot = -15.155023707645 | etot = -14.6424332449287 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 -Loop time of 17.1797 on 1 procs for 1000000 steps with 10 atoms +Loop time of 15.696 on 1 procs for 1000000 steps with 10 atoms -Performance: 50291.944 tau/day, 58208.268 timesteps/s +Performance: 55045.770 tau/day, 63710.382 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 13.871 | 13.871 | 13.871 | 0.0 | 80.74 -Bond | 0.52454 | 0.52454 | 0.52454 | 0.0 | 3.05 +Pair | 11.973 | 11.973 | 11.973 | 0.0 | 76.28 +Bond | 0.57492 | 0.57492 | 0.57492 | 0.0 | 3.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.87 -Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 -Modify | 2.4075 | 2.4075 | 2.4075 | 0.0 | 14.01 -Other | | 0.227 | | | 1.32 +Comm | 0.18391 | 0.18391 | 0.18391 | 0.0 | 1.17 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 2.7068 | 2.7068 | 2.7068 | 0.0 | 17.25 +Other | | 0.2573 | | | 1.64 -Nlocal: 10 ave 10 max 10 min +Nlocal: 10.0 ave 10.0 max 10.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min +Neighs: 37.0 ave 37.0 max 37.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 45 -Ave neighs/atom = 4.5 +Total # of neighbors = 37 +Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:17 +Total wall time: 0:00:15 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.4 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.4 rename to examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.4 index 4616a7453a..ec5364e4bb 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.07Aug19.duplex1.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.30Jun20.duplex1.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 @@ -12,7 +12,10 @@ newton off boundary p p p + + atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,9 +38,8 @@ read_data data.duplex1 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000216 secs - read_data CPU = 0.003061 secs - + special bonds CPU = 0.001 seconds + read_data CPU = 0.003 seconds set atom * mass 3.1575 10 settings made for mass @@ -47,6 +49,12 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk @@ -69,6 +77,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -99,9 +108,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.956 - ghost atom cutoff = 1.956 - binsize = 0.978, bins = 41 41 41 + master list distance cutoff = 1.9560004 + ghost atom cutoff = 2.5 + binsize = 0.97800022, bins = 41 41 41 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair oxdna/excv, perpetual attributes: half, newton off @@ -128,8 +137,8 @@ Neighbor list info ... pair build: copy stencil: none bin: none -WARNING: Communication cutoff 1.956 is shorter than a bond length based estimate of 2.12875. This may lead to errors. (../comm.cpp:685) -Per MPI rank memory allocation (min/avg/max) = 7.33 | 7.512 | 7.694 Mbytes +0 ekin = 0 | erot = 0 | epot = -14.6424332448164 | etot = -14.6424332448164 +Per MPI rank memory allocation (min/avg/max) = 7.605 | 7.662 | 7.719 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 @@ -1133,34 +1142,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.18831584391307 | erot = 0.335221830005501 | epot = -15.1659709188615 | etot = -14.642433244943 1000000 ekin = 0.181624323067755 | erot = 0.330966139649165 | epot = -15.1550237076395 | etot = -14.6424332449226 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 -Loop time of 18.6281 on 4 procs for 1000000 steps with 10 atoms +Loop time of 16.5005 on 4 procs for 1000000 steps with 10 atoms -Performance: 46381.610 tau/day, 53682.419 timesteps/s +Performance: 52362.058 tau/day, 60604.234 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.50691 | 7.0285 | 12.641 | 197.6 | 37.73 -Bond | 0.081876 | 0.27627 | 0.44175 | 28.5 | 1.48 +Pair | 0.51373 | 5.7702 | 10.408 | 174.5 | 34.97 +Bond | 0.084405 | 0.27056 | 0.44162 | 28.3 | 1.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.7692 | 2.0629 | 2.3468 | 17.0 | 11.07 -Output | 1.8e-05 | 2.625e-05 | 3e-05 | 0.0 | 0.00 -Modify | 0.17309 | 0.88362 | 1.5352 | 58.4 | 4.74 -Other | | 8.377 | | | 44.97 +Comm | 1.7403 | 2.0946 | 2.4247 | 18.8 | 12.69 +Output | 4e-05 | 6e-05 | 7.1e-05 | 0.0 | 0.00 +Modify | 0.17451 | 0.87938 | 1.53 | 58.2 | 5.33 +Other | | 7.486 | | | 45.37 -Nlocal: 2.5 ave 5 max 0 min +Nlocal: 2.5 ave 5.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min +Nghost: 7.5 ave 10.0 max 5.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min +Neighs: 16.0 ave 30.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Total # of neighbors = 74 -Ave neighs/atom = 7.4 +Total # of neighbors = 64 +Ave neighs/atom = 6.4 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:18 +Total wall time: 0:00:16 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 index 143e20c70b..8307d805c3 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk @@ -48,6 +49,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.1 deleted file mode 100644 index be12914ad6..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.1 +++ /dev/null @@ -1,1168 +0,0 @@ -LAMMPS (7 Aug 2019) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.0001 secs - read_data CPU = 0.001436 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.956 - ghost atom cutoff = 1.956 - binsize = 0.978, bins = 41 41 41 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff 1.956 is shorter than a bond length based estimate of 2.12875. This may lead to errors. (../comm.cpp:685) -Per MPI rank memory allocation (min/avg/max) = 2.838 | 2.838 | 2.838 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 -1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 -2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 -3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 -4000 ekin = 2.04461800191989 | erot = 1.49015219763161 | epot = -24.2959428773347 | etot = -20.7611726777832 -5000 ekin = 1.76794859210155 | erot = 2.54289684465819 | epot = -24.2337587736863 | etot = -19.9229133369266 -6000 ekin = 3.1106424806079 | erot = 2.04409805200893 | epot = -24.1585729744133 | etot = -19.0038324417964 -7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 -8000 ekin = 2.82489935901743 | erot = 2.66790555575695 | epot = -24.0194805097633 | etot = -18.526675594989 -9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 -10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 -11000 ekin = 2.33860420545645 | erot = 2.06778039137701 | epot = -23.6589739475584 | etot = -19.2525893507249 -12000 ekin = 2.71377849618258 | erot = 2.08757199120023 | epot = -23.5483571834756 | etot = -18.7470066960928 -13000 ekin = 2.62930153930326 | erot = 2.36926332727578 | epot = -23.4509629615768 | etot = -18.4523980949977 -14000 ekin = 3.08200416316113 | erot = 2.52340746291245 | epot = -23.3378147651053 | etot = -17.7324031390317 -15000 ekin = 2.98008664779269 | erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444 -16000 ekin = 2.18422481774796 | erot = 2.13029325858585 | epot = -23.0709946755646 | etot = -18.7564765992308 -17000 ekin = 1.86029951221073 | erot = 2.30856215831156 | epot = -22.9148241979648 | etot = -18.7459625274425 -18000 ekin = 2.26757205264074 | erot = 1.23282183419698 | epot = -22.7667657090377 | etot = -19.2663718222 -19000 ekin = 2.39717301992408 | erot = 2.43814713185076 | epot = -22.6249045514987 | etot = -17.7895843997239 -20000 ekin = 2.4972090427325 | erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.8246236549269 -21000 ekin = 2.97591775854817 | erot = 2.40996811711196 | epot = -22.580475447988 | etot = -17.1945895723278 -22000 ekin = 3.04727168578733 | erot = 1.83825256427931 | epot = -22.6695853833015 | etot = -17.7840611332348 -23000 ekin = 2.64835731773193 | erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483 -24000 ekin = 2.64866576787001 | erot = 2.80157082833923 | epot = -22.6222797420052 | etot = -17.172043145796 -25000 ekin = 2.29527970143855 | erot = 2.22049811939068 | epot = -22.6228421013006 | etot = -18.1070642804714 -26000 ekin = 1.6242512251805 | erot = 2.52390475262917 | epot = -22.6746055892862 | etot = -18.5264496114765 -27000 ekin = 1.74746467550781 | erot = 3.7138606202505 | epot = -22.7150312690974 | etot = -17.253705973339 -28000 ekin = 2.26500128280479 | erot = 2.34791343563182 | epot = -22.7926648585827 | etot = -18.1797501401461 -29000 ekin = 2.04774074424512 | erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246 -30000 ekin = 2.41140146125466 | erot = 1.8629691542147 | epot = -22.7764612164305 | etot = -18.5020906009611 -31000 ekin = 2.76447800297261 | erot = 2.73932534046809 | epot = -22.7808698156252 | etot = -17.2770664721845 -32000 ekin = 2.08103539953574 | erot = 2.81216171106145 | epot = -22.8081908465747 | etot = -17.9149937359775 -33000 ekin = 2.08672340074227 | erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967 -34000 ekin = 2.34180742039869 | erot = 3.10027175201876 | epot = -22.6657421559553 | etot = -17.2236629835378 -35000 ekin = 2.32430602395272 | erot = 2.01607522370048 | epot = -22.5813705492547 | etot = -18.2409893016015 -36000 ekin = 1.91917507775106 | erot = 1.97289747304336 | epot = -22.481118994336 | etot = -18.5890464435415 -37000 ekin = 1.57560528527468 | erot = 2.63029511887644 | epot = -22.4456699464305 | etot = -18.2397695422794 -38000 ekin = 2.20652731867584 | erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087 -39000 ekin = 2.54765822667969 | erot = 2.47352619735436 | epot = -22.3525131983352 | etot = -17.3313287743011 -40000 ekin = 2.24172560748699 | erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991 -41000 ekin = 2.45176361826215 | erot = 2.49992612251746 | epot = -22.4441192111886 | etot = -17.492429470409 -42000 ekin = 2.68254780786499 | erot = 2.0438213169699 | epot = -22.4352265851614 | etot = -17.7088574603265 -43000 ekin = 2.39383336858508 | erot = 1.66587291396323 | epot = -22.4337243898147 | etot = -18.3740181072664 -44000 ekin = 2.30758870966957 | erot = 2.39381816537747 | epot = -22.4636201484765 | etot = -17.7622132734295 -45000 ekin = 1.84308929771583 | erot = 2.25880380151545 | epot = -22.5697712917434 | etot = -18.4678781925121 -46000 ekin = 1.98608215049724 | erot = 3.02136983211364 | epot = -22.5606085774834 | etot = -17.5531565948725 -47000 ekin = 1.31457586857023 | erot = 1.99780932836914 | epot = -22.5522289127255 | etot = -19.2398437157861 -48000 ekin = 2.59855199680394 | erot = 1.90772345027383 | epot = -22.5972680906755 | etot = -18.0909926435977 -49000 ekin = 2.32140483916261 | erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575 -50000 ekin = 2.48248035385828 | erot = 3.42713570109106 | epot = -22.5294064222472 | etot = -16.6197903672978 -51000 ekin = 2.73677705777971 | erot = 1.43285265191039 | epot = -22.4272695862992 | etot = -18.2576398766091 -52000 ekin = 3.03746109762767 | erot = 1.97878223690382 | epot = -22.4105817052323 | etot = -17.3943383707008 -53000 ekin = 2.4689045601064 | erot = 4.26434186327669 | epot = -22.4059567857723 | etot = -15.6727103623892 -54000 ekin = 2.48025904071626 | erot = 2.36957879662633 | epot = -22.4049729842648 | etot = -17.5551351469222 -55000 ekin = 2.28269445417385 | erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205 -56000 ekin = 2.36225428889468 | erot = 2.21818002425494 | epot = -22.5516502452858 | etot = -17.9712159321362 -57000 ekin = 2.5222034650231 | erot = 2.87044520913644 | epot = -22.6517599833464 | etot = -17.2591113091869 -58000 ekin = 2.50677816066749 | erot = 2.80087142998997 | epot = -22.7046490897181 | etot = -17.3969994990606 -59000 ekin = 2.7442153349817 | erot = 2.17375311266844 | epot = -22.7630968852436 | etot = -17.8451284375935 -60000 ekin = 3.28881699963203 | erot = 1.98491245229836 | epot = -22.7493813857703 | etot = -17.47565193384 -61000 ekin = 2.42749732003947 | erot = 1.80500042748844 | epot = -22.6954080097403 | etot = -18.4629102622124 -62000 ekin = 2.82051548232979 | erot = 1.69220614985812 | epot = -22.5840860651656 | etot = -18.0713644329777 -63000 ekin = 3.66818847100114 | erot = 1.91510536540652 | epot = -22.4235299160084 | etot = -16.8402360796007 -64000 ekin = 3.60192162647095 | erot = 3.02302140162941 | epot = -22.4028966408393 | etot = -15.777953612739 -65000 ekin = 3.37797300912953 | erot = 3.90646944425566 | epot = -22.3508227873684 | etot = -15.0663803339832 -66000 ekin = 2.90796062513305 | erot = 2.46538835419996 | epot = -22.2656130116827 | etot = -16.8922640323497 -67000 ekin = 2.57641483706472 | erot = 2.10639257083139 | epot = -22.1586423836372 | etot = -17.4758349757411 -68000 ekin = 2.55169027274651 | erot = 2.46870040285814 | epot = -22.1454741588101 | etot = -17.1250834832055 -69000 ekin = 2.42897294997603 | erot = 2.86774435615082 | epot = -22.1788582092805 | etot = -16.8821409031537 -70000 ekin = 3.08406596014674 | erot = 2.51171720098585 | epot = -22.2680651617951 | etot = -16.6722820006625 -71000 ekin = 2.55052721315253 | erot = 2.49486492124422 | epot = -22.3940848075588 | etot = -17.3486926731621 -72000 ekin = 1.77666138705941 | erot = 2.52301579845698 | epot = -22.4956655989823 | etot = -18.195988413466 -73000 ekin = 1.86857924146303 | erot = 2.33110810852355 | epot = -22.5401005215028 | etot = -18.3404131715162 -74000 ekin = 3.14875320805145 | erot = 2.120028079616 | epot = -22.5354282257997 | etot = -17.2666469381323 -75000 ekin = 2.60566180511119 | erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731 -76000 ekin = 1.94500512300058 | erot = 1.94681992806367 | epot = -22.513456138446 | etot = -18.6216310873818 -77000 ekin = 2.09005510206219 | erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558 -78000 ekin = 2.48381695181472 | erot = 2.49598603867483 | epot = -22.449809286019 | etot = -17.4700062955294 -79000 ekin = 3.09582217320064 | erot = 2.46630074007713 | epot = -22.3464652405845 | etot = -16.7843423273067 -80000 ekin = 2.51380629427529 | erot = 1.89207626467031 | epot = -22.2775752521274 | etot = -17.8716926931818 -81000 ekin = 2.32322780911516 | erot = 2.24954513249786 | epot = -22.2655235360185 | etot = -17.6927505944055 -82000 ekin = 1.54779729878415 | erot = 2.01487148845306 | epot = -22.2126473128098 | etot = -18.6499785255726 -83000 ekin = 2.24267653112482 | erot = 3.34721522119021 | epot = -22.2063282117648 | etot = -16.6164364594498 -84000 ekin = 2.86948852339533 | erot = 2.11915315181828 | epot = -22.2055386975617 | etot = -17.2168970223481 -85000 ekin = 3.13802387827786 | erot = 2.93900498543376 | epot = -22.2240733080823 | etot = -16.1470444443707 -86000 ekin = 3.46160079449537 | erot = 2.80798287444336 | epot = -22.2732645073154 | etot = -16.0036808383767 -87000 ekin = 3.63139446909085 | erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.3087117764679 -88000 ekin = 3.15348314879937 | erot = 2.27857637090329 | epot = -22.2154422326698 | etot = -16.7833827129672 -89000 ekin = 3.30271147105659 | erot = 1.80791256125565 | epot = -22.1564153597822 | etot = -17.04579132747 -90000 ekin = 2.42655906518195 | erot = 2.24507038389519 | epot = -21.9481188512568 | etot = -17.2764894021797 -91000 ekin = 1.89051217909395 | erot = 2.51049066719492 | epot = -21.7877769537305 | etot = -17.3867741074417 -92000 ekin = 2.0783366846668 | erot = 2.218324246302 | epot = -21.6997103074281 | etot = -17.4030493764594 -93000 ekin = 1.94321435585196 | erot = 2.99473985773913 | epot = -21.6748650469777 | etot = -16.7369108333866 -94000 ekin = 2.07878576812463 | erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524962 -95000 ekin = 2.1051772140777 | erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098 -96000 ekin = 2.68821593238919 | erot = 1.86988637992411 | epot = -21.9622848400866 | etot = -17.4041825277733 -97000 ekin = 1.95061152706206 | erot = 2.81054215683074 | epot = -22.0229813258884 | etot = -17.2618276419956 -98000 ekin = 1.98463063611221 | erot = 2.05732763357978 | epot = -22.0930102039111 | etot = -18.0510519342191 -99000 ekin = 2.51292852217217 | erot = 3.54194472638844 | epot = -22.1990887572979 | etot = -16.1442155087373 -100000 ekin = 1.8757570387949 | erot = 2.36907855808758 | epot = -22.3484095874379 | etot = -18.1035739905555 -101000 ekin = 1.66160772204006 | erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103 -102000 ekin = 1.62075182718473 | erot = 3.34420068488168 | epot = -22.3063629504086 | etot = -17.3414104383422 -103000 ekin = 2.00871148652538 | erot = 2.33677124900284 | epot = -22.2755578526919 | etot = -17.9300751171637 -104000 ekin = 2.04513709976292 | erot = 2.74664593650968 | epot = -22.2818713634636 | etot = -17.490088327191 -105000 ekin = 1.87027868596139 | erot = 1.9892238921824 | epot = -22.2235039092989 | etot = -18.3640013311551 -106000 ekin = 1.71540784443942 | erot = 1.91779531106878 | epot = -22.2562839843324 | etot = -18.6230808288242 -107000 ekin = 2.61024905591622 | erot = 1.57446439985465 | epot = -22.3171357124015 | etot = -18.1324222566306 -108000 ekin = 2.13751756724178 | erot = 2.18822458113097 | epot = -22.2268794585968 | etot = -17.9011373102241 -109000 ekin = 2.24408198608307 | erot = 2.11438299352725 | epot = -22.076564108576 | etot = -17.7180991289656 -110000 ekin = 1.66706562020821 | erot = 2.50986066169371 | epot = -22.0833343008135 | etot = -17.9064080189116 -111000 ekin = 2.30463895640873 | erot = 2.2498256085699 | epot = -22.0940837732695 | etot = -17.5396192082909 -112000 ekin = 2.63019524472748 | erot = 2.43696110420533 | epot = -22.0953344558745 | etot = -17.0281781069417 -113000 ekin = 2.42282638113981 | erot = 3.06190927482914 | epot = -22.1061661458172 | etot = -16.6214304898483 -114000 ekin = 2.34214572325658 | erot = 2.31899235523686 | epot = -22.0941430549287 | etot = -17.4330049764353 -115000 ekin = 1.70336449422736 | erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738 -116000 ekin = 1.51705870113214 | erot = 2.21425252709697 | epot = -22.1823772627204 | etot = -18.4510660344913 -117000 ekin = 1.70129809180508 | erot = 2.34142425076373 | epot = -22.2067668262467 | etot = -18.1640444836778 -118000 ekin = 2.20482827236051 | erot = 2.31797148095037 | epot = -22.1855414590756 | etot = -17.6627417057647 -119000 ekin = 2.54272629601484 | erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341 -120000 ekin = 1.76640390552554 | erot = 2.16116304616033 | epot = -22.1536331723645 | etot = -18.2260662206786 -121000 ekin = 2.81281157959689 | erot = 2.31761005518346 | epot = -22.1492969323238 | etot = -17.0188752975435 -122000 ekin = 3.25156823587966 | erot = 3.31679050874321 | epot = -22.2050361016165 | etot = -15.6366773569937 -123000 ekin = 2.87462309654082 | erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722545 -124000 ekin = 2.18213410260632 | erot = 2.77182209342783 | epot = -22.0161464482697 | etot = -17.0621902522356 -125000 ekin = 1.85317252616068 | erot = 1.36623599567638 | epot = -21.8721650279343 | etot = -18.6527565060973 -126000 ekin = 2.47747071965844 | erot = 3.09909384826332 | epot = -21.8840309142636 | etot = -16.3074663463419 -127000 ekin = 2.42177426273027 | erot = 2.35209644429657 | epot = -21.8861939604609 | etot = -17.112323253434 -128000 ekin = 2.76000040231248 | erot = 1.82316788372391 | epot = -21.8538456680959 | etot = -17.2706773820595 -129000 ekin = 2.78355536315488 | erot = 2.888519816215 | epot = -21.9251039267855 | etot = -16.2530287474156 -130000 ekin = 3.26834278926798 | erot = 2.56228354573333 | epot = -22.0546105678548 | etot = -16.2239842328535 -131000 ekin = 2.64714688907849 | erot = 2.51107513446137 | epot = -22.096116019268 | etot = -16.9378939957281 -132000 ekin = 2.61847248883525 | erot = 3.3889916433416 | epot = -22.1218916777657 | etot = -16.1144275455889 -133000 ekin = 2.03408861514006 | erot = 2.87401070790187 | epot = -22.0785989417619 | etot = -17.17049961872 -134000 ekin = 1.64140897264888 | erot = 1.66986416585675 | epot = -22.0323643102284 | etot = -18.7210911717227 -135000 ekin = 2.46650096367446 | erot = 2.11112061110699 | epot = -21.9976572593398 | etot = -17.4200356845584 -136000 ekin = 2.32880805911731 | erot = 3.05940125193233 | epot = -21.8983392007846 | etot = -16.510129889735 -137000 ekin = 2.7601019905106 | erot = 2.47443779429795 | epot = -21.7521252642038 | etot = -16.5175854793953 -138000 ekin = 3.30162084678948 | erot = 1.73084735415552 | epot = -21.7423849642074 | etot = -16.7099167632624 -139000 ekin = 2.76669064053124 | erot = 1.72642745910432 | epot = -21.8898577306653 | etot = -17.3967396310297 -140000 ekin = 2.73595287215366 | erot = 2.46891829250481 | epot = -21.9884857831832 | etot = -16.7836146185247 -141000 ekin = 2.79316289615843 | erot = 2.46753088695596 | epot = -22.0064855648442 | etot = -16.7457917817298 -142000 ekin = 3.51694745558128 | erot = 3.49862438784826 | epot = -21.962319333545 | etot = -14.9467474901155 -143000 ekin = 2.58689934548697 | erot = 2.04008576044028 | epot = -21.9563338194556 | etot = -17.3293487135283 -144000 ekin = 3.72611917000993 | erot = 3.04855733322794 | epot = -21.9536376487795 | etot = -15.1789611455416 -145000 ekin = 3.61191106831146 | erot = 2.71915407989906 | epot = -21.8705426653329 | etot = -15.5394775171224 -146000 ekin = 3.85060594912678 | erot = 2.47210219931339 | epot = -21.828585815392 | etot = -15.5058776669519 -147000 ekin = 3.26481933196161 | erot = 2.06864347299802 | epot = -21.6752809049182 | etot = -16.3418180999586 -148000 ekin = 2.47977997895053 | erot = 1.65169267241013 | epot = -21.4172781734275 | etot = -17.2858055220668 -149000 ekin = 2.70771685463074 | erot = 2.28028425953226 | epot = -21.2324293178538 | etot = -16.2444282036908 -150000 ekin = 2.60726181496431 | erot = 2.88955230103661 | epot = -21.1265494068529 | etot = -15.629735290852 -151000 ekin = 2.06865005733849 | erot = 2.13537039813292 | epot = -21.0304193709382 | etot = -16.8263989154668 -152000 ekin = 2.41210154812788 | erot = 2.60104053370076 | epot = -20.8967777045301 | etot = -15.8836356227015 -153000 ekin = 2.12406231442824 | erot = 2.25444655142795 | epot = -20.9199278716093 | etot = -16.5414190057531 -154000 ekin = 2.34622678455546 | erot = 2.58439374093404 | epot = -21.0040588663532 | etot = -16.0734383408637 -155000 ekin = 2.08240965570453 | erot = 3.02621505767145 | epot = -21.0204738431415 | etot = -15.9118491297655 -156000 ekin = 2.04576145796301 | erot = 3.17151405834468 | epot = -20.8558463949478 | etot = -15.6385708786401 -157000 ekin = 2.36459548410747 | erot = 1.89207417055427 | epot = -20.8025485082276 | etot = -16.5458788535658 -158000 ekin = 2.16996178916575 | erot = 2.46547727482115 | epot = -20.8673070433023 | etot = -16.2318679793154 -159000 ekin = 2.86272730849306 | erot = 2.27590841865057 | epot = -20.9710387207244 | etot = -15.8324029935808 -160000 ekin = 2.19288173853783 | erot = 2.36312829884112 | epot = -21.0403123366074 | etot = -16.4843022992285 -161000 ekin = 2.14059248149909 | erot = 2.42872837990481 | epot = -21.1333683100402 | etot = -16.5640474486363 -162000 ekin = 1.76077466564934 | erot = 2.66561836368342 | epot = -21.1782130850258 | etot = -16.751820055693 -163000 ekin = 2.23068698955416 | erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725962 -164000 ekin = 2.75358320318999 | erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581944 -165000 ekin = 2.65171600986478 | erot = 2.29632253260763 | epot = -21.493178025826 | etot = -16.5451394833535 -166000 ekin = 3.27298673277591 | erot = 2.41252396730594 | epot = -21.4477711984926 | etot = -15.7622604984108 -167000 ekin = 3.02574105268454 | erot = 2.02770436019795 | epot = -21.5236773217565 | etot = -16.470231908874 -168000 ekin = 3.14659813654157 | erot = 1.83746079413209 | epot = -21.5547269116735 | etot = -16.5706679809999 -169000 ekin = 2.22493755697303 | erot = 2.67175500860651 | epot = -21.466220607731 | etot = -16.5695280421515 -170000 ekin = 2.41921977325642 | erot = 2.49142716001799 | epot = -21.3123035293872 | etot = -16.4016565961128 -171000 ekin = 1.89798915040775 | erot = 2.39492100285877 | epot = -21.2153991969518 | etot = -16.9224890436852 -172000 ekin = 2.86894215563085 | erot = 3.22914449693157 | epot = -21.182735220644 | etot = -15.0846485680816 -173000 ekin = 2.74888252418688 | erot = 2.13556434483052 | epot = -21.2166792789417 | etot = -16.3322324099243 -174000 ekin = 2.45887587066864 | erot = 2.23682521338054 | epot = -21.263305665856 | etot = -16.5676045818068 -175000 ekin = 2.84703517745998 | erot = 2.3938125491638 | epot = -21.2430876358358 | etot = -16.002239909212 -176000 ekin = 2.14025231000119 | erot = 1.89894722702465 | epot = -21.3238321496633 | etot = -17.2846326126374 -177000 ekin = 2.5795061901144 | erot = 2.75365074391217 | epot = -21.3022195274207 | etot = -15.9690625933941 -178000 ekin = 1.83122028490792 | erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048 -179000 ekin = 2.50706581632049 | erot = 2.39180466236872 | epot = -21.3152464598323 | etot = -16.4163759811431 -180000 ekin = 1.88211034410738 | erot = 2.47063835849691 | epot = -21.4741119346399 | etot = -17.1213632320356 -181000 ekin = 1.74209654097779 | erot = 3.05723824722444 | epot = -21.4808621715441 | etot = -16.6815273833419 -182000 ekin = 1.55789914013104 | erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537393 -183000 ekin = 2.00937540548924 | erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944 -184000 ekin = 2.69285960778353 | erot = 2.42969439668745 | epot = -21.6024209898207 | etot = -16.4798669853497 -185000 ekin = 3.01326925127938 | erot = 3.19083239326424 | epot = -21.673025896793 | etot = -15.4689242522494 -186000 ekin = 3.20830671536381 | erot = 2.428990168692 | epot = -21.7143665695974 | etot = -16.0770696855416 -187000 ekin = 2.67290610091901 | erot = 3.415604047156 | epot = -21.6726605039612 | etot = -15.5841503558862 -188000 ekin = 2.89349337388583 | erot = 3.06258669113778 | epot = -21.6216664732831 | etot = -15.6655864082595 -189000 ekin = 2.65435973176119 | erot = 1.82043381700643 | epot = -21.5604872976484 | etot = -17.0856937488808 -190000 ekin = 2.21855159698309 | erot = 1.84826944038784 | epot = -21.5263477340277 | etot = -17.4595266966568 -191000 ekin = 2.26980616064111 | erot = 2.05944589507645 | epot = -21.4543005141096 | etot = -17.1250484583921 -192000 ekin = 2.27219103053707 | erot = 3.11210788791053 | epot = -21.4899273087561 | etot = -16.1056283903085 -193000 ekin = 1.95008147026928 | erot = 1.8964892153402 | epot = -21.4843079374127 | etot = -17.6377372518032 -194000 ekin = 2.45477671526092 | erot = 2.02723042426762 | epot = -21.3709228769336 | etot = -16.8889157374051 -195000 ekin = 3.09567411006595 | erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334738 -196000 ekin = 2.67423122149492 | erot = 2.5073818975552 | epot = -21.2164124023052 | etot = -16.0347992832551 -197000 ekin = 2.50338730962556 | erot = 2.07349764616723 | epot = -21.0418674869219 | etot = -16.4649825311292 -198000 ekin = 2.66945928982615 | erot = 1.79012921820211 | epot = -21.0169215356765 | etot = -16.5573330276482 -199000 ekin = 2.53947964790256 | erot = 2.33176467953654 | epot = -21.0171165577067 | etot = -16.1458722302676 -200000 ekin = 2.90451062704866 | erot = 1.42170066957003 | epot = -21.0113804229742 | etot = -16.6851691263555 -201000 ekin = 2.68927776239674 | erot = 1.56650335894555 | epot = -21.024591639958 | etot = -16.7688105186157 -202000 ekin = 2.2601329351618 | erot = 2.25401443373178 | epot = -20.9769308007641 | etot = -16.4627834318705 -203000 ekin = 2.12073487355488 | erot = 2.03553028991747 | epot = -20.9190359464919 | etot = -16.7627707830196 -204000 ekin = 2.11829086582789 | erot = 1.89731962488618 | epot = -20.9376264283537 | etot = -16.9220159376396 -205000 ekin = 1.30964171332167 | erot = 2.12770406224884 | epot = -20.9991335630718 | etot = -17.5617877875013 -206000 ekin = 1.39940057572523 | erot = 2.24496791209125 | epot = -20.9639192190619 | etot = -17.3195507312454 -207000 ekin = 1.8871608804017 | erot = 1.79849326266381 | epot = -21.0552898160204 | etot = -17.3696356729549 -208000 ekin = 1.81558541079754 | erot = 3.24210836817276 | epot = -21.3060144768833 | etot = -16.248320697913 -209000 ekin = 2.79588064252181 | erot = 2.34671491738324 | epot = -21.4301997554494 | etot = -16.2876041955444 -210000 ekin = 3.17544887511568 | erot = 3.12704516116656 | epot = -21.5100449360931 | etot = -15.2075508998109 -211000 ekin = 2.47442327377227 | erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963 -212000 ekin = 2.36672302145397 | erot = 1.93445871446417 | epot = -21.7283038297487 | etot = -17.4271220938306 -213000 ekin = 1.91045426241161 | erot = 2.52535628540463 | epot = -21.8158508544504 | etot = -17.3800403066341 -214000 ekin = 1.99794025866062 | erot = 2.49896939492129 | epot = -21.8606548137084 | etot = -17.3637451601265 -215000 ekin = 1.97741561009525 | erot = 3.17667494473256 | epot = -21.8701701582032 | etot = -16.7160796033754 -216000 ekin = 1.88829990821377 | erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928758 -217000 ekin = 2.10000293878933 | erot = 1.95052404495888 | epot = -21.8965404786646 | etot = -17.8460134949164 -218000 ekin = 2.34753598782339 | erot = 1.696950195044 | epot = -21.8560027679963 | etot = -17.8115165851289 -219000 ekin = 2.497223564463 | erot = 2.20999914485703 | epot = -21.8797649478059 | etot = -17.1725422384859 -220000 ekin = 1.75274593087922 | erot = 3.03992746556403 | epot = -21.8491595252171 | etot = -17.0564861287739 -221000 ekin = 1.78874686645809 | erot = 2.79359542964648 | epot = -21.869798634642 | etot = -17.2874563385374 -222000 ekin = 2.63608430516661 | erot = 2.86817933637385 | epot = -21.8351218383832 | etot = -16.3308581968427 -223000 ekin = 3.02706758581511 | erot = 1.93888641555348 | epot = -21.8582453001765 | etot = -16.8922912988079 -224000 ekin = 2.71704451339112 | erot = 2.42079327531438 | epot = -21.8188420875657 | etot = -16.6810042988602 -225000 ekin = 2.04245190508396 | erot = 3.38216222891908 | epot = -21.8232190868647 | etot = -16.3986049528616 -226000 ekin = 2.37968015829255 | erot = 2.38384696857064 | epot = -21.8913549487127 | etot = -17.1278278218495 -227000 ekin = 2.73883397024414 | erot = 2.62491632372019 | epot = -21.9496900700866 | etot = -16.5859397761223 -228000 ekin = 2.06833362780412 | erot = 2.25049628751226 | epot = -21.9946760345141 | etot = -17.6758461191977 -229000 ekin = 1.78618617304217 | erot = 1.8050959150033 | epot = -22.0671964085329 | etot = -18.4759143204874 -230000 ekin = 2.76967283780387 | erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.096760721189 -231000 ekin = 3.15653922952316 | erot = 2.77099247609324 | epot = -22.0635255129442 | etot = -16.1359938073278 -232000 ekin = 1.86633326635991 | erot = 1.70672288688982 | epot = -22.0959715052868 | etot = -18.5229153520371 -233000 ekin = 1.75856846080021 | erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.757417896419 -234000 ekin = 2.32322575892498 | erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324 -235000 ekin = 1.95327191686568 | erot = 2.5251933888586 | epot = -21.9357201856671 | etot = -17.4572548799429 -236000 ekin = 2.25952484966859 | erot = 1.90005304846995 | epot = -21.942247136874 | etot = -17.7826692387355 -237000 ekin = 2.49082301609303 | erot = 2.65327564887437 | epot = -22.0049130762793 | etot = -16.8608144113119 -238000 ekin = 2.21076048871751 | erot = 2.74154862479022 | epot = -22.0553236426831 | etot = -17.1030145291753 -239000 ekin = 2.71464884454142 | erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067553 -240000 ekin = 3.08961933821573 | erot = 2.17857064931928 | epot = -21.9596599475175 | etot = -16.6914699599825 -241000 ekin = 3.04172562407922 | erot = 2.64442433974962 | epot = -21.8729500648239 | etot = -16.186800100995 -242000 ekin = 2.21355627539455 | erot = 2.33429157450905 | epot = -21.7850463200937 | etot = -17.2371984701901 -243000 ekin = 1.52065138183895 | erot = 2.81375224845252 | epot = -21.7246720043569 | etot = -17.3902683740654 -244000 ekin = 1.9035257658383 | erot = 2.43821138840077 | epot = -21.6320468184553 | etot = -17.2903096642163 -245000 ekin = 1.96342069667741 | erot = 2.61760141174562 | epot = -21.5097899449579 | etot = -16.9287678365349 -246000 ekin = 2.05478829283867 | erot = 2.42643933263095 | epot = -21.4781109635141 | etot = -16.9968833380445 -247000 ekin = 1.54618395739204 | erot = 2.28537401295508 | epot = -21.4411828355571 | etot = -17.60962486521 -248000 ekin = 1.83924983769608 | erot = 2.55904554412921 | epot = -21.4587985205917 | etot = -17.0605031387664 -249000 ekin = 1.78703007063825 | erot = 2.0341134947543 | epot = -21.5166075601389 | etot = -17.6954639947463 -250000 ekin = 1.69317901626952 | erot = 3.38262002358101 | epot = -21.5380480709887 | etot = -16.4622490311382 -251000 ekin = 2.13799462687096 | erot = 3.25868442484789 | epot = -21.5254595658407 | etot = -16.1287805141218 -252000 ekin = 2.04357045453397 | erot = 2.53079336098229 | epot = -21.5456931883613 | etot = -16.9713293728451 -253000 ekin = 1.63287738205388 | erot = 3.20992823373495 | epot = -21.5622010587546 | etot = -16.7193954429658 -254000 ekin = 2.31269246359595 | erot = 3.10766702207072 | epot = -21.5505863172023 | etot = -16.1302268315356 -255000 ekin = 2.50767926641465 | erot = 2.76631276495167 | epot = -21.5288449153182 | etot = -16.2548528839519 -256000 ekin = 1.97163698305487 | erot = 2.61682132599932 | epot = -21.5273539828766 | etot = -16.9388956738224 -257000 ekin = 2.21091422886156 | erot = 3.2624387389365 | epot = -21.5385504601778 | etot = -16.0651974923797 -258000 ekin = 2.0351730783025 | erot = 1.8469346151236 | epot = -21.6544556001777 | etot = -17.7723479067517 -259000 ekin = 2.85718947138203 | erot = 2.78701165242274 | epot = -21.7587237542941 | etot = -16.1145226304893 -260000 ekin = 2.90387286634677 | erot = 2.18817434737476 | epot = -21.8080383126912 | etot = -16.7159910989697 -261000 ekin = 2.76190440948559 | erot = 2.33968169215534 | epot = -21.8592909726424 | etot = -16.7577048710014 -262000 ekin = 3.50919242681177 | erot = 1.76925994550144 | epot = -21.8779228441576 | etot = -16.5994704718444 -263000 ekin = 3.07696270254057 | erot = 2.41477320555762 | epot = -21.807856600428 | etot = -16.3161206923298 -264000 ekin = 2.26633389925754 | erot = 2.04161743361597 | epot = -21.837292812857 | etot = -17.5293414799835 -265000 ekin = 1.95747124461578 | erot = 2.50813008798838 | epot = -21.8490876266416 | etot = -17.3834862940374 -266000 ekin = 2.34517905801099 | erot = 3.31486209922485 | epot = -21.8287737874741 | etot = -16.1687326302383 -267000 ekin = 1.7403019336191 | erot = 2.23366459528058 | epot = -21.699850097441 | etot = -17.7258835685413 -268000 ekin = 2.04858677018809 | erot = 3.28744422098426 | epot = -21.6459408923622 | etot = -16.3099099011899 -269000 ekin = 1.93146929709292 | erot = 2.79280735598121 | epot = -21.5497738027119 | etot = -16.8254971496378 -270000 ekin = 2.19788894271021 | erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276584 -271000 ekin = 2.21923220579694 | erot = 3.10768708967445 | epot = -21.2197121954352 | etot = -15.8927928999638 -272000 ekin = 2.54992061853164 | erot = 2.29721880581853 | epot = -21.0816515756818 | etot = -16.2345121513317 -273000 ekin = 1.91461840783801 | erot = 2.01420401968474 | epot = -21.0503637141725 | etot = -17.1215412866498 -274000 ekin = 1.89671513770877 | erot = 2.24334386161734 | epot = -21.09671034383 | etot = -16.9566513445039 -275000 ekin = 1.78930707116537 | erot = 3.0975468786599 | epot = -21.1385700371941 | etot = -16.2517160873688 -276000 ekin = 3.37110328153969 | erot = 2.4195732425753 | epot = -21.0908388312032 | etot = -15.3001623070883 -277000 ekin = 2.38921825148496 | erot = 1.50604988822735 | epot = -21.0346208839969 | etot = -17.1393527442846 -278000 ekin = 2.51997301930637 | erot = 2.14026171776895 | epot = -21.0117379332913 | etot = -16.351503196216 -279000 ekin = 1.88315206280857 | erot = 2.37342905263992 | epot = -20.9993757709145 | etot = -16.742794655466 -280000 ekin = 2.33534713190787 | erot = 3.5862646828722 | epot = -20.8573252930133 | etot = -14.9357134782333 -281000 ekin = 1.75252641954511 | erot = 1.7907930540809 | epot = -20.9036528826791 | etot = -17.3603334090531 -282000 ekin = 2.26373977259215 | erot = 3.04032073608634 | epot = -20.8497513702237 | etot = -15.5456908615452 -283000 ekin = 2.17833871394429 | erot = 2.20833158301337 | epot = -20.8002776734785 | etot = -16.4136073765208 -284000 ekin = 1.9148667268656 | erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065803 -285000 ekin = 3.15634443167765 | erot = 1.8003323160485 | epot = -21.0046435881196 | etot = -16.0479668403934 -286000 ekin = 3.8487757495733 | erot = 1.82969969667575 | epot = -21.1628555811447 | etot = -15.4843801348956 -287000 ekin = 3.60615742824732 | erot = 2.91608688151216 | epot = -21.2126952882302 | etot = -14.6904509784707 -288000 ekin = 3.19613259393802 | erot = 1.67736393077136 | epot = -21.1713552834963 | etot = -16.297858758787 -289000 ekin = 2.45584885114799 | erot = 2.77781979747334 | epot = -21.1669115721543 | etot = -15.9332429235329 -290000 ekin = 2.74570408981358 | erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173 -291000 ekin = 2.10295274468233 | erot = 2.37092484671536 | epot = -21.2419107014543 | etot = -16.7680331100566 -292000 ekin = 2.36118713930733 | erot = 2.05558127949018 | epot = -21.3137361602548 | etot = -16.8969677414573 -293000 ekin = 2.27861963088251 | erot = 2.35874555054765 | epot = -21.4302415460532 | etot = -16.7928763646231 -294000 ekin = 2.9331598281302 | erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817398 -295000 ekin = 2.66360761710435 | erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098 -296000 ekin = 2.1876782716447 | erot = 2.90589885547355 | epot = -21.7355037190159 | etot = -16.6419265918976 -297000 ekin = 2.15987738107364 | erot = 3.29819575592636 | epot = -21.7177655658755 | etot = -16.2596924288755 -298000 ekin = 2.92956976611296 | erot = 2.36377210613469 | epot = -21.6748271071565 | etot = -16.3814852349089 -299000 ekin = 3.19167138064488 | erot = 2.23480811780852 | epot = -21.8042612344918 | etot = -16.3777817360384 -300000 ekin = 3.31335728469821 | erot = 1.38932157247169 | epot = -21.8799906137234 | etot = -17.1773117565535 -301000 ekin = 2.39061971962409 | erot = 3.30110260608967 | epot = -21.8919200817915 | etot = -16.2001977560777 -302000 ekin = 2.95446070602901 | erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368 -303000 ekin = 2.44700205353934 | erot = 2.60676303242281 | epot = -21.8414046718167 | etot = -16.7876395858546 -304000 ekin = 2.23578509140698 | erot = 2.68770420047941 | epot = -21.7680601199659 | etot = -16.8445708280795 -305000 ekin = 2.35505207220215 | erot = 2.38230031155849 | epot = -21.7344089784493 | etot = -16.9970565946886 -306000 ekin = 1.91790567526689 | erot = 2.9010749400323 | epot = -21.717000482235 | etot = -16.8980198669359 -307000 ekin = 2.48241777758708 | erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642 -308000 ekin = 2.77531620706104 | erot = 2.63103510715158 | epot = -21.6349123878085 | etot = -16.2285610735959 -309000 ekin = 2.30440955942791 | erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615 -310000 ekin = 2.50879527040005 | erot = 3.21338829421538 | epot = -21.6043932917724 | etot = -15.882209727157 -311000 ekin = 2.31939145866558 | erot = 3.03649241514155 | epot = -21.6247503351754 | etot = -16.2688664613682 -312000 ekin = 1.78383134659847 | erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699 -313000 ekin = 1.6465994694839 | erot = 2.08133087588837 | epot = -21.4920309735611 | etot = -17.7641006281888 -314000 ekin = 2.2552391830868 | erot = 2.55077633299238 | epot = -21.5103692936943 | etot = -16.7043537776152 -315000 ekin = 2.53527343915149 | erot = 2.13089997124612 | epot = -21.5923709217299 | etot = -16.9261975113323 -316000 ekin = 1.99944427781285 | erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243 -317000 ekin = 2.11848744585804 | erot = 2.01459693810074 | epot = -21.5948976630665 | etot = -17.4618132791077 -318000 ekin = 2.29013024301854 | erot = 1.92405818620914 | epot = -21.564369594692 | etot = -17.3501811654644 -319000 ekin = 1.97314693278018 | erot = 1.67996578959134 | epot = -21.455480840084 | etot = -17.8023681177125 -320000 ekin = 2.45681719546632 | erot = 3.0783514449974 | epot = -21.39241255381 | etot = -15.8572439133463 -321000 ekin = 1.85729238455499 | erot = 2.67083565671244 | epot = -21.4338188292509 | etot = -16.9056907879835 -322000 ekin = 1.96132292396412 | erot = 3.36792274118282 | epot = -21.3663490830084 | etot = -16.0371034178615 -323000 ekin = 1.94437285233568 | erot = 2.09558156605688 | epot = -21.4151250968679 | etot = -17.3751706784753 -324000 ekin = 2.229181524904 | erot = 2.4674418745061 | epot = -21.5323859085629 | etot = -16.8357625091528 -325000 ekin = 2.74582842770392 | erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422 -326000 ekin = 1.91124551133375 | erot = 1.93084217743114 | epot = -21.7077957426601 | etot = -17.8657080538952 -327000 ekin = 3.05627483509655 | erot = 1.67325209460962 | epot = -21.7948818019127 | etot = -17.0653548722066 -328000 ekin = 2.73933273476856 | erot = 1.92380912803776 | epot = -21.8364014823585 | etot = -17.1732596195522 -329000 ekin = 2.95907896099514 | erot = 3.1565416835668 | epot = -21.898199971646 | etot = -15.782579327084 -330000 ekin = 2.90795110595274 | erot = 2.01765890034967 | epot = -21.9037795505257 | etot = -16.9781695442233 -331000 ekin = 2.27446048340228 | erot = 2.03754878634057 | epot = -21.8760842049291 | etot = -17.5640749351862 -332000 ekin = 2.43262938612094 | erot = 3.19219171897212 | epot = -21.9305186945661 | etot = -16.3056975894731 -333000 ekin = 2.47357651298171 | erot = 2.700610458147 | epot = -22.0416691323271 | etot = -16.8674821611983 -334000 ekin = 2.38171387374892 | erot = 3.00424927873367 | epot = -22.0746318522987 | etot = -16.6886686998161 -335000 ekin = 2.10465470910016 | erot = 3.57382014016835 | epot = -22.1175420615631 | etot = -16.4390672122946 -336000 ekin = 2.61374577374184 | erot = 2.133869272813 | epot = -22.0898825119599 | etot = -17.3422674654051 -337000 ekin = 2.72124526751511 | erot = 2.748004804814 | epot = -22.076853713162 | etot = -16.6076036408329 -338000 ekin = 1.83524121485422 | erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403193 -339000 ekin = 1.54928432997333 | erot = 2.49812246084902 | epot = -22.2022398834669 | etot = -18.1548330926446 -340000 ekin = 1.44405714940631 | erot = 4.0451327092417 | epot = -22.1149458734012 | etot = -16.6257560147532 -341000 ekin = 1.67447392575554 | erot = 2.77749751745985 | epot = -22.0760831546714 | etot = -17.624111711456 -342000 ekin = 1.9825676117275 | erot = 2.71655566521085 | epot = -22.1563522566983 | etot = -17.4572289797599 -343000 ekin = 2.68213676683887 | erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208 -344000 ekin = 1.77905771753907 | erot = 2.19153667254072 | epot = -22.2907212723871 | etot = -18.3201268823073 -345000 ekin = 1.5460499615042 | erot = 1.85960255696713 | epot = -22.3447003428976 | etot = -18.9390478244263 -346000 ekin = 1.71554664484034 | erot = 1.79880968736712 | epot = -22.3117022609054 | etot = -18.7973459286979 -347000 ekin = 1.38672912049481 | erot = 2.61484473767932 | epot = -22.3325032395119 | etot = -18.3309293813378 -348000 ekin = 2.15015924850684 | erot = 2.86300326453563 | epot = -22.3337312775956 | etot = -17.3205687645531 -349000 ekin = 1.83066085453602 | erot = 1.98441326494869 | epot = -22.3967822584584 | etot = -18.5817081389737 -350000 ekin = 1.83318738252649 | erot = 2.56907029661255 | epot = -22.4577827539416 | etot = -18.0555250748025 -351000 ekin = 1.72790505260219 | erot = 2.87456274671835 | epot = -22.5159555107051 | etot = -17.9134877113846 -352000 ekin = 2.80786740016944 | erot = 2.0875044812577 | epot = -22.6549834386892 | etot = -17.759611557262 -353000 ekin = 3.5492801472091 | erot = 1.42584537334882 | epot = -22.6849212734238 | etot = -17.7097957528659 -354000 ekin = 3.49129244374804 | erot = 2.25156548638802 | epot = -22.6041826206929 | etot = -16.8613246905569 -355000 ekin = 2.06248783371663 | erot = 2.92733565233051 | epot = -22.5494488364626 | etot = -17.5596253504155 -356000 ekin = 2.13415426306311 | erot = 3.32668319049642 | epot = -22.6122425286522 | etot = -17.1514050750926 -357000 ekin = 2.75897049849731 | erot = 2.51843165594441 | epot = -22.6042888591884 | etot = -17.3268867047467 -358000 ekin = 2.51778220496547 | erot = 2.28374144764325 | epot = -22.5654155469983 | etot = -17.7638918943896 -359000 ekin = 3.2037278512604 | erot = 2.5552016027623 | epot = -22.6749569097325 | etot = -16.9160274557098 -360000 ekin = 2.52669169359922 | erot = 1.97563796824026 | epot = -22.7314557612253 | etot = -18.2291260993859 -361000 ekin = 2.60424632123629 | erot = 2.51068088850828 | epot = -22.771502374375 | etot = -17.6565751646305 -362000 ekin = 2.43350156723209 | erot = 3.84566788758402 | epot = -22.7352151098033 | etot = -16.4560456549872 -363000 ekin = 2.91069717970493 | erot = 1.99710098714123 | epot = -22.6302259934473 | etot = -17.7224278266012 -364000 ekin = 2.25538328683251 | erot = 1.87832387363457 | epot = -22.508362529619 | etot = -18.3746553691519 -365000 ekin = 2.04575884197224 | erot = 2.79774206841199 | epot = -22.3322627384259 | etot = -17.4887618280416 -366000 ekin = 2.26894187965217 | erot = 1.94379382552235 | epot = -22.2788727984905 | etot = -18.066137093316 -367000 ekin = 2.82509630766736 | erot = 2.50361468767087 | epot = -22.3209381619451 | etot = -16.9922271666069 -368000 ekin = 2.81542036602321 | erot = 2.1873362764449 | epot = -22.4297259451244 | etot = -17.4269693026563 -369000 ekin = 2.30426035796381 | erot = 2.85653411706989 | epot = -22.4923286665587 | etot = -17.331534191525 -370000 ekin = 2.67871033327546 | erot = 2.11464921695178 | epot = -22.5780698607969 | etot = -17.7847103105697 -371000 ekin = 2.19281044135006 | erot = 3.6016596066429 | epot = -22.6424730832336 | etot = -16.8480030352406 -372000 ekin = 1.77481259468411 | erot = 3.40654744438101 | epot = -22.7147683829007 | etot = -17.5334083438356 -373000 ekin = 2.15551547517191 | erot = 2.78778252361832 | epot = -22.755949721432 | etot = -17.8126517226417 -374000 ekin = 2.71938368055485 | erot = 3.58127823243844 | epot = -22.9084433694728 | etot = -16.6077814564795 -375000 ekin = 2.42759321485977 | erot = 2.97421271787163 | epot = -22.9740378563777 | etot = -17.5722319236463 -376000 ekin = 3.39126830110572 | erot = 3.24733797625005 | epot = -22.9874015798134 | etot = -16.3487953024577 -377000 ekin = 3.20966733323473 | erot = 2.6593406036448 | epot = -22.9452111216364 | etot = -17.0762031847569 -378000 ekin = 1.56095946168132 | erot = 2.6615903394499 | epot = -22.9575870308252 | etot = -18.735037229694 -379000 ekin = 1.94985687485381 | erot = 2.5408521625583 | epot = -22.9834751642938 | etot = -18.4927661268817 -380000 ekin = 2.65820438237073 | erot = 2.88045867212572 | epot = -22.9984703542082 | etot = -17.4598072997117 -381000 ekin = 2.97084599252829 | erot = 2.18892549461573 | epot = -23.0341895570111 | etot = -17.8744180698671 -382000 ekin = 2.61355176942653 | erot = 2.02938704043227 | epot = -23.0084119715099 | etot = -18.3654731616511 -383000 ekin = 2.03830671072154 | erot = 2.50516194855526 | epot = -23.0393965606452 | etot = -18.4959279013684 -384000 ekin = 2.1060608733416 | erot = 2.21840250458949 | epot = -23.0602182522592 | etot = -18.7357548743281 -385000 ekin = 1.89114918519107 | erot = 1.63701051320101 | epot = -23.0834434146805 | etot = -19.5552837162885 -386000 ekin = 1.55124380123707 | erot = 1.36147797265396 | epot = -23.1300518396948 | etot = -20.2173300658038 -387000 ekin = 2.19627825752355 | erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147286 -388000 ekin = 1.96387084539616 | erot = 1.95852585326806 | epot = -23.0327752892414 | etot = -19.1103785905772 -389000 ekin = 2.50801560941705 | erot = 2.32519825784834 | epot = -23.0011464671234 | etot = -18.167932599858 -390000 ekin = 2.03596866068489 | erot = 1.88295618907178 | epot = -22.8810338311574 | etot = -18.9621089814008 -391000 ekin = 1.8098591016452 | erot = 2.39622167162876 | epot = -22.8195566463199 | etot = -18.613475873046 -392000 ekin = 2.17725370142732 | erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756 -393000 ekin = 2.14224634181996 | erot = 3.1724297430366 | epot = -22.8435025538356 | etot = -17.5288264689791 -394000 ekin = 1.97769550804366 | erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201 -395000 ekin = 2.03687268736298 | erot = 2.49567469731649 | epot = -22.8892034986303 | etot = -18.3566561139508 -396000 ekin = 2.16189109047463 | erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523 -397000 ekin = 2.41744222422408 | erot = 1.65310699287474 | epot = -23.0900453292844 | etot = -19.0194961121856 -398000 ekin = 3.58905654436294 | erot = 2.5193025650333 | epot = -23.2070733343384 | etot = -17.0987142249422 -399000 ekin = 2.65051654249497 | erot = 1.78138450529863 | epot = -23.3040478764214 | etot = -18.8721468286278 -400000 ekin = 2.49402752614129 | erot = 2.10290777432181 | epot = -23.3608759462318 | etot = -18.7639406457687 -401000 ekin = 2.04176177605463 | erot = 2.154995213856 | epot = -23.403960339401 | etot = -19.2072033494904 -402000 ekin = 2.4450587586146 | erot = 2.11318097973378 | epot = -23.3975262709887 | etot = -18.8392865326403 -403000 ekin = 2.54858079745147 | erot = 2.81138206601918 | epot = -23.4760646986769 | etot = -18.1161018352062 -404000 ekin = 2.21063952462117 | erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492 -405000 ekin = 2.47328118101333 | erot = 2.40933750599425 | epot = -23.5927917139468 | etot = -18.7101730269392 -406000 ekin = 2.24891173527799 | erot = 2.23777884116048 | epot = -23.6086191890416 | etot = -19.1219286126031 -407000 ekin = 2.0107940045037 | erot = 2.78642832526901 | epot = -23.5246032469977 | etot = -18.727380917225 -408000 ekin = 2.59464051790823 | erot = 2.59123578102095 | epot = -23.4198302602655 | etot = -18.2339539613363 -409000 ekin = 2.37170880608735 | erot = 2.26136902851216 | epot = -23.3172581937239 | etot = -18.6841803591244 -410000 ekin = 1.99754661347186 | erot = 1.95523998485755 | epot = -23.2950402043272 | etot = -19.3422536059978 -411000 ekin = 1.8693657058423 | erot = 2.63899492681176 | epot = -23.249036763304 | etot = -18.7406761306499 -412000 ekin = 1.98214047746227 | erot = 2.68315820775203 | epot = -23.198735748328 | etot = -18.5334370631137 -413000 ekin = 2.39078873487372 | erot = 2.65589562872907 | epot = -23.1435198518626 | etot = -18.0968354882598 -414000 ekin = 2.40821090859774 | erot = 1.75574324408226 | epot = -23.0725048141376 | etot = -18.9085506614576 -415000 ekin = 2.74601981183014 | erot = 2.43675176686817 | epot = -23.1211711904485 | etot = -17.9383996117502 -416000 ekin = 2.08828454200993 | erot = 2.7678350652622 | epot = -23.1383119239964 | etot = -18.2821923167243 -417000 ekin = 2.01455344430628 | erot = 1.95306265456051 | epot = -23.1433633505286 | etot = -19.1757472516618 -418000 ekin = 2.42716528853986 | erot = 2.57642821145487 | epot = -23.1275317971309 | etot = -18.1239382971362 -419000 ekin = 3.04095103685797 | erot = 2.58427576972737 | epot = -23.0602279332616 | etot = -17.4350011266763 -420000 ekin = 2.6360746280152 | erot = 2.44478111019392 | epot = -22.9820923151719 | etot = -17.9012365769628 -421000 ekin = 2.53019765722915 | erot = 1.78389585255477 | epot = -22.9707435541328 | etot = -18.6566500443489 -422000 ekin = 2.72457425772367 | erot = 1.6776863488635 | epot = -22.9542997027494 | etot = -18.5520390961622 -423000 ekin = 2.11402997037893 | erot = 2.55034580375606 | epot = -22.8263851956496 | etot = -18.1620094215146 -424000 ekin = 1.8895880210325 | erot = 2.31332431343562 | epot = -22.7726668881719 | etot = -18.5697545537038 -425000 ekin = 2.3595116370971 | erot = 1.95762380637299 | epot = -22.7752082759345 | etot = -18.4580728324644 -426000 ekin = 2.23706657164627 | erot = 2.60016134755149 | epot = -22.7844114251539 | etot = -17.9471835059561 -427000 ekin = 1.88801598248841 | erot = 2.12415782350884 | epot = -22.9416586386638 | etot = -18.9294848326665 -428000 ekin = 1.92849031333042 | erot = 2.44097902588718 | epot = -23.0611368174398 | etot = -18.6916674782222 -429000 ekin = 1.70536802258415 | erot = 2.14916257389791 | epot = -23.0556586745392 | etot = -19.2011280780571 -430000 ekin = 2.30226095973205 | erot = 2.14689932813605 | epot = -23.0606502516207 | etot = -18.6114899637526 -431000 ekin = 2.45988288454318 | erot = 2.42278380298656 | epot = -23.072977722388 | etot = -18.1903110348583 -432000 ekin = 2.80869332724974 | erot = 2.19954129490929 | epot = -23.0939746542043 | etot = -18.0857400320453 -433000 ekin = 2.21130556188281 | erot = 1.62882156110629 | epot = -23.1534080352157 | etot = -19.3132809122266 -434000 ekin = 2.60574953870751 | erot = 2.36088790768805 | epot = -23.1901717047878 | etot = -18.2235342583922 -435000 ekin = 2.30377529593091 | erot = 2.53917715731258 | epot = -23.1716983948431 | etot = -18.3287459415996 -436000 ekin = 2.42707603554826 | erot = 2.75234181061923 | epot = -23.2197996577196 | etot = -18.0403818115521 -437000 ekin = 1.65090540276075 | erot = 3.25345231298367 | epot = -23.2216366145387 | etot = -18.3172788987943 -438000 ekin = 1.56145302974407 | erot = 2.60950810563797 | epot = -23.1303770792278 | etot = -18.9594159438457 -439000 ekin = 2.30955439722235 | erot = 1.94011743371101 | epot = -23.1353170794496 | etot = -18.8856452485163 -440000 ekin = 2.53037674867674 | erot = 3.06527042861028 | epot = -23.1968589452919 | etot = -17.6012117680049 -441000 ekin = 2.80107707952535 | erot = 2.53664155736543 | epot = -23.1712373428918 | etot = -17.833518706001 -442000 ekin = 2.92536323090713 | erot = 2.88384500930019 | epot = -23.1123001627208 | etot = -17.3030919225134 -443000 ekin = 1.96543935969483 | erot = 1.75344963155201 | epot = -23.0380529084377 | etot = -19.3191639171909 -444000 ekin = 2.00309477401364 | erot = 2.23897509587737 | epot = -22.9472103119533 | etot = -18.7051404420622 -445000 ekin = 2.20302071819723 | erot = 2.06928381371827 | epot = -22.7775434364172 | etot = -18.5052389045017 -446000 ekin = 2.43487889302299 | erot = 2.377515560078 | epot = -22.6838190597697 | etot = -17.8714246066687 -447000 ekin = 2.2620819636031 | erot = 2.41400188145195 | epot = -22.7082516636545 | etot = -18.0321678185995 -448000 ekin = 2.16184472791984 | erot = 1.93539407204276 | epot = -22.8144859493263 | etot = -18.7172471493637 -449000 ekin = 2.21107967973114 | erot = 2.3465968297874 | epot = -22.9059503054159 | etot = -18.3482737958973 -450000 ekin = 2.74677740004439 | erot = 1.97222921372039 | epot = -22.860755926716 | etot = -18.1417493129512 -451000 ekin = 2.2050889378155 | erot = 2.13042736119388 | epot = -22.8862608894795 | etot = -18.5507445904702 -452000 ekin = 2.52760608607095 | erot = 2.34006815636601 | epot = -22.9138111972132 | etot = -18.0461369547763 -453000 ekin = 2.23448825172916 | erot = 1.77834418215733 | epot = -22.887923830179 | etot = -18.8750913962925 -454000 ekin = 2.4343851915949 | erot = 2.59700848533281 | epot = -22.8184361849035 | etot = -17.7870425079758 -455000 ekin = 2.04195793930991 | erot = 2.79639043747678 | epot = -22.6032980500353 | etot = -17.7649496732486 -456000 ekin = 2.00799933710202 | erot = 2.53653815407518 | epot = -22.4355596266521 | etot = -17.8910221354749 -457000 ekin = 2.60426208759882 | erot = 2.4660961287619 | epot = -22.3409120082077 | etot = -17.270553791847 -458000 ekin = 2.01368468059036 | erot = 1.99613816245311 | epot = -22.2549400327204 | etot = -18.245117189677 -459000 ekin = 1.73688781588864 | erot = 2.48572034306896 | epot = -22.2282088298766 | etot = -18.005600670919 -460000 ekin = 1.91682575775988 | erot = 2.08308677023945 | epot = -22.2211874714415 | etot = -18.2212749434422 -461000 ekin = 1.54933673126937 | erot = 1.29454502815254 | epot = -22.1945151049366 | etot = -19.3506333455147 -462000 ekin = 2.44160489340629 | erot = 1.34721473707676 | epot = -22.2846713076969 | etot = -18.4958516772139 -463000 ekin = 2.63165365707666 | erot = 2.0814376012804 | epot = -22.4004513395624 | etot = -17.6873600812053 -464000 ekin = 2.67929276186416 | erot = 3.72563793061089 | epot = -22.5200042545287 | etot = -16.1150735620537 -465000 ekin = 1.94880111369478 | erot = 2.23148844819347 | epot = -22.6855542963289 | etot = -18.5052647344406 -466000 ekin = 2.1385304963889 | erot = 2.95056624305954 | epot = -22.7822881705531 | etot = -17.6931914311046 -467000 ekin = 2.46452767169614 | erot = 2.10778480770081 | epot = -22.9485753844865 | etot = -18.3762629050896 -468000 ekin = 1.98589158006998 | erot = 1.62816092182055 | epot = -23.0180008829523 | etot = -19.4039483810618 -469000 ekin = 2.498810820967 | erot = 2.63615462725918 | epot = -23.054783396884 | etot = -17.9198179486578 -470000 ekin = 2.91491361681312 | erot = 3.19115611298995 | epot = -23.0448741101698 | etot = -16.9388043803668 -471000 ekin = 2.37554627514204 | erot = 1.71739792236247 | epot = -22.9932329645512 | etot = -18.9002887670467 -472000 ekin = 2.18486807923518 | erot = 2.00687069908099 | epot = -22.9563182572701 | etot = -18.7645794789539 -473000 ekin = 2.36185345820898 | erot = 2.86259041401026 | epot = -22.9161024426124 | etot = -17.6916585703932 -474000 ekin = 2.17077693495272 | erot = 2.59376596740917 | epot = -22.7894018760352 | etot = -18.0248589736733 -475000 ekin = 2.37844153079293 | erot = 2.01112751381906 | epot = -22.6793191497968 | etot = -18.2897501051848 -476000 ekin = 2.08763676439641 | erot = 2.5964762445522 | epot = -22.6700039875051 | etot = -17.9858909785565 -477000 ekin = 2.52249432714936 | erot = 3.55251934739866 | epot = -22.6424099194916 | etot = -16.5673962449435 -478000 ekin = 2.40424947791157 | erot = 2.73239117258612 | epot = -22.5447763252279 | etot = -17.4081356747302 -479000 ekin = 1.27637524434413 | erot = 2.99749792697948 | epot = -22.4994949498981 | etot = -18.2256217785744 -480000 ekin = 1.81374950293816 | erot = 2.1438931713594 | epot = -22.4678405170784 | etot = -18.5101978427808 -481000 ekin = 2.39496774186199 | erot = 3.18299441824516 | epot = -22.4930736763177 | etot = -16.9151115162106 -482000 ekin = 3.21051763720184 | erot = 2.40962326270832 | epot = -22.4479376181303 | etot = -16.8277967182201 -483000 ekin = 3.06081116762376 | erot = 2.49856996934408 | epot = -22.4288948733282 | etot = -16.8695137363604 -484000 ekin = 2.7452293328759 | erot = 2.53012629993102 | epot = -22.483756332919 | etot = -17.2084007001121 -485000 ekin = 3.3310309518052 | erot = 2.42091818181916 | epot = -22.4922555047181 | etot = -16.7403063710937 -486000 ekin = 1.99323479363108 | erot = 1.76127718142274 | epot = -22.5432098594131 | etot = -18.7886978843592 -487000 ekin = 2.64825718911654 | erot = 2.50204426232018 | epot = -22.6407366935241 | etot = -17.4904352420874 -488000 ekin = 1.76385891719471 | erot = 2.64266555173499 | epot = -22.6990728058785 | etot = -18.2925483369488 -489000 ekin = 2.10357630534276 | erot = 2.95613916443126 | epot = -22.7877124402072 | etot = -17.7279969704332 -490000 ekin = 2.33515649128315 | erot = 2.32995416999058 | epot = -22.7920703811402 | etot = -18.1269597198665 -491000 ekin = 2.48752587426648 | erot = 2.58310949760556 | epot = -22.7834811495388 | etot = -17.7128457776667 -492000 ekin = 3.2982066520449 | erot = 2.18682924183924 | epot = -22.7674519489923 | etot = -17.2824160551081 -493000 ekin = 3.40238156707507 | erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047452 -494000 ekin = 3.59348050162499 | erot = 2.23182460532056 | epot = -22.708168229549 | etot = -16.8828631226035 -495000 ekin = 2.52030309238563 | erot = 2.16229430067424 | epot = -22.6973031832711 | etot = -18.0147057902112 -496000 ekin = 1.96100991422337 | erot = 3.58581695215167 | epot = -22.7342002900882 | etot = -17.1873734237132 -497000 ekin = 2.22286479259681 | erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095048 -498000 ekin = 1.71033952564695 | erot = 2.41331591511583 | epot = -22.7131621100867 | etot = -18.5895066693239 -499000 ekin = 2.4191986430073 | erot = 2.8234951953182 | epot = -22.7304918052926 | etot = -17.4877979669671 -500000 ekin = 2.76271068346558 | erot = 2.22796445937143 | epot = -22.810945568044 | etot = -17.820270425207 -501000 ekin = 2.97642553987186 | erot = 1.97769778889399 | epot = -22.8306304048615 | etot = -17.8765070760957 -502000 ekin = 2.96175345860855 | erot = 1.80859086419486 | epot = -22.8525538190094 | etot = -18.082209496206 -503000 ekin = 2.51126831088416 | erot = 2.88572311841927 | epot = -22.8673362278445 | etot = -17.4703447985411 -504000 ekin = 2.84611165351303 | erot = 2.67626783872459 | epot = -22.784891957601 | etot = -17.2625124653634 -505000 ekin = 2.96124584448914 | erot = 2.59100575301931 | epot = -22.8251284225259 | etot = -17.2728768250174 -506000 ekin = 2.19858217910528 | erot = 1.97142936872076 | epot = -22.8530995461461 | etot = -18.6830879983201 -507000 ekin = 2.27398115142402 | erot = 2.68837996151519 | epot = -22.8141163798141 | etot = -17.8517552668749 -508000 ekin = 2.64439339973838 | erot = 2.0475646786945 | epot = -22.8146247157345 | etot = -18.1226666373017 -509000 ekin = 2.96023637315629 | erot = 2.90549934754533 | epot = -22.8719625385966 | etot = -17.006226817895 -510000 ekin = 2.26067558634545 | erot = 2.8086491851952 | epot = -22.9774448292235 | etot = -17.9081200576829 -511000 ekin = 2.88512738978599 | erot = 2.15263877534437 | epot = -23.0866728482479 | etot = -18.0489066831176 -512000 ekin = 2.17783748155516 | erot = 2.31389139764185 | epot = -23.1520181882638 | etot = -18.6602893090668 -513000 ekin = 1.69717952556151 | erot = 2.88265468656803 | epot = -23.1640284548406 | etot = -18.5841942427111 -514000 ekin = 1.72432024724117 | erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185 -515000 ekin = 2.00525337522086 | erot = 1.80102864435032 | epot = -23.1548763180746 | etot = -19.3485942985034 -516000 ekin = 3.04706172157038 | erot = 1.54171785431327 | epot = -23.1202751246552 | etot = -18.5314955487715 -517000 ekin = 2.47323892251936 | erot = 2.10799615007356 | epot = -23.0942246440307 | etot = -18.5129895714378 -518000 ekin = 2.03556879740597 | erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.469107598949 -519000 ekin = 1.59255614728459 | erot = 1.63520468579906 | epot = -22.9787913166931 | etot = -19.7510304836094 -520000 ekin = 2.17210761761844 | erot = 1.89753667353918 | epot = -22.9877149955356 | etot = -18.918070704378 -521000 ekin = 1.98466680078867 | erot = 2.09219045542652 | epot = -23.0348541858322 | etot = -18.957996929617 -522000 ekin = 2.72098469914433 | erot = 2.1956565861946 | epot = -23.1001210576501 | etot = -18.1834797723112 -523000 ekin = 2.26033454380754 | erot = 1.67112114369622 | epot = -23.1475509854344 | etot = -19.2160952979307 -524000 ekin = 2.34603831546138 | erot = 2.10546610119491 | epot = -23.1746761633772 | etot = -18.7231717467209 -525000 ekin = 2.13671314300235 | erot = 2.07172081705865 | epot = -23.241177743004 | etot = -19.032743782943 -526000 ekin = 2.50849953901566 | erot = 2.27662230434507 | epot = -23.3179050583979 | etot = -18.5327832150372 -527000 ekin = 3.04322527932213 | erot = 1.8128057083239 | epot = -23.3977373118239 | etot = -18.5417063241779 -528000 ekin = 2.57230318237901 | erot = 2.54386055260816 | epot = -23.4208428708382 | etot = -18.3046791358511 -529000 ekin = 2.39361269633634 | erot = 1.91637577362227 | epot = -23.3966015599491 | etot = -19.0866130899905 -530000 ekin = 3.35629379074241 | erot = 3.41683815876465 | epot = -23.2977853851851 | etot = -16.5246534356781 -531000 ekin = 2.52741741752382 | erot = 2.3407534240764 | epot = -23.1721175623278 | etot = -18.3039467207275 -532000 ekin = 2.78397051305127 | erot = 1.78575123294092 | epot = -23.2171711834401 | etot = -18.6474494374479 -533000 ekin = 2.27408274334042 | erot = 2.01427501035043 | epot = -23.2885684059726 | etot = -19.0002106522818 -534000 ekin = 2.54998010491124 | erot = 2.01645453645071 | epot = -23.340767920006 | etot = -18.7743332786441 -535000 ekin = 2.49595662250557 | erot = 2.09586427439367 | epot = -23.3878755759449 | etot = -18.7960546790457 -536000 ekin = 2.47717157546008 | erot = 1.92116873587366 | epot = -23.3847675210095 | etot = -18.9864272096758 -537000 ekin = 1.75235621440223 | erot = 2.11852052216088 | epot = -23.4590860280326 | etot = -19.5882092914695 -538000 ekin = 2.19317209186636 | erot = 2.75191518419655 | epot = -23.5517834707225 | etot = -18.6066961946596 -539000 ekin = 2.16135327665118 | erot = 2.25935011393787 | epot = -23.5718250119028 | etot = -19.1511216213138 -540000 ekin = 2.35701554620647 | erot = 1.64495290573329 | epot = -23.5490867129451 | etot = -19.5471182610053 -541000 ekin = 2.61451212811978 | erot = 2.52550284426681 | epot = -23.5334576350384 | etot = -18.3934426626519 -542000 ekin = 2.78909215024064 | erot = 2.09346850400964 | epot = -23.5754619290989 | etot = -18.6929012748486 -543000 ekin = 2.77024528778679 | erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907 -544000 ekin = 2.1580752918837 | erot = 1.50139575300258 | epot = -23.4530822422947 | etot = -19.7936111974084 -545000 ekin = 1.7286020488633 | erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057 -546000 ekin = 2.38494138419347 | erot = 1.87772638427252 | epot = -23.4950389557033 | etot = -19.2323711872373 -547000 ekin = 2.44871634556834 | erot = 2.44464466893215 | epot = -23.544915775382 | etot = -18.6515547608815 -548000 ekin = 2.36962922994878 | erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692 -549000 ekin = 2.57958168249613 | erot = 2.04930779813672 | epot = -23.5565149978683 | etot = -18.9276255172355 -550000 ekin = 1.97931366474269 | erot = 1.85207468704395 | epot = -23.5614067919063 | etot = -19.7300184401196 -551000 ekin = 2.4121774327081 | erot = 2.03489368862991 | epot = -23.5115216908382 | etot = -19.0644505695002 -552000 ekin = 2.6621149390197 | erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507391 -553000 ekin = 1.76359346131444 | erot = 2.63019210822712 | epot = -23.1435570943958 | etot = -18.7497715248542 -554000 ekin = 2.29840754300074 | erot = 2.34424452982823 | epot = -23.1114395278817 | etot = -18.4687874550527 -555000 ekin = 3.29672420152567 | erot = 1.64146930698358 | epot = -23.0891292168917 | etot = -18.1509357083825 -556000 ekin = 2.92076699655597 | erot = 2.59602967895814 | epot = -23.0268314200472 | etot = -17.5100347445331 -557000 ekin = 2.90322014804996 | erot = 3.1605266889492 | epot = -23.0146480567181 | etot = -16.950901219719 -558000 ekin = 2.78018761002223 | erot = 2.5982694700676 | epot = -22.7877399275349 | etot = -17.4092828474451 -559000 ekin = 2.48661596771862 | erot = 3.22596665511857 | epot = -22.8226574327834 | etot = -17.1100748099462 -560000 ekin = 2.34942852601697 | erot = 2.327731628774 | epot = -22.8255608134696 | etot = -18.1484006586786 -561000 ekin = 2.0520192544917 | erot = 2.90306975046936 | epot = -22.8488516051139 | etot = -17.8937626001529 -562000 ekin = 2.18821919117372 | erot = 3.66499439159822 | epot = -22.7618817506902 | etot = -16.9086681679183 -563000 ekin = 3.11505518852414 | erot = 2.28057725990563 | epot = -22.791430640287 | etot = -17.3957981918573 -564000 ekin = 2.45343120006931 | erot = 2.36321638506707 | epot = -22.75807077839 | etot = -17.9414231932536 -565000 ekin = 2.7783583550222 | erot = 2.07073547186411 | epot = -22.7486053888412 | etot = -17.8995115619549 -566000 ekin = 2.43655641927934 | erot = 2.19832280178868 | epot = -22.7227654505166 | etot = -18.0878862294486 -567000 ekin = 2.71233133108495 | erot = 2.01281091173406 | epot = -22.8839744455115 | etot = -18.1588322026925 -568000 ekin = 3.12450796157709 | erot = 1.93520150351062 | epot = -22.9625972279254 | etot = -17.9028877628377 -569000 ekin = 3.72714267701978 | erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.1886502068649 -570000 ekin = 2.68808623045676 | erot = 2.36042122391806 | epot = -22.9989590266921 | etot = -17.9504515723172 -571000 ekin = 1.97223467321356 | erot = 2.85558181274648 | epot = -22.9369001315648 | etot = -18.1090836456047 -572000 ekin = 2.41820497321229 | erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846182 -573000 ekin = 1.76702714285011 | erot = 2.31739567602696 | epot = -22.9768902017483 | etot = -18.8924673828712 -574000 ekin = 2.0874025921411 | erot = 2.59288012722137 | epot = -23.0518321557917 | etot = -18.3715494364292 -575000 ekin = 2.34020490338785 | erot = 2.78500973557001 | epot = -23.106579446946 | etot = -17.9813648079881 -576000 ekin = 2.15506609467458 | erot = 3.30452875380292 | epot = -23.1521162771299 | etot = -17.6925214286524 -577000 ekin = 2.45698150895878 | erot = 2.31876672704205 | epot = -23.1781917242716 | etot = -18.4024434882707 -578000 ekin = 2.59353106592521 | erot = 2.33790294336519 | epot = -23.2101395643706 | etot = -18.2787055550802 -579000 ekin = 2.58102015460711 | erot = 1.71748063175117 | epot = -23.1865014452815 | etot = -18.8880006589232 -580000 ekin = 2.30361750578347 | erot = 2.8741056437962 | epot = -23.2045008793077 | etot = -18.026777729728 -581000 ekin = 2.45915247103345 | erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947 -582000 ekin = 2.33801590725495 | erot = 3.19256035650618 | epot = -23.2501410058056 | etot = -17.7195647420445 -583000 ekin = 1.95982078382854 | erot = 2.81944051586209 | epot = -23.4085593869414 | etot = -18.6292980872508 -584000 ekin = 2.00358327245437 | erot = 1.71267270263011 | epot = -23.4960310960901 | etot = -19.7797751210056 -585000 ekin = 2.28859150562676 | erot = 2.0630904691126 | epot = -23.5306230166998 | etot = -19.1789410419605 -586000 ekin = 2.21858454582015 | erot = 1.97776854350182 | epot = -23.4873397268816 | etot = -19.2909866375597 -587000 ekin = 3.70065233550663 | erot = 1.82187748311298 | epot = -23.4652388428898 | etot = -17.9427090242702 -588000 ekin = 3.49447328534893 | erot = 2.31981981591505 | epot = -23.3985567739262 | etot = -17.5842636726622 -589000 ekin = 2.66144502802388 | erot = 3.02756546370718 | epot = -23.2783756079917 | etot = -17.5893651162606 -590000 ekin = 1.52141257336427 | erot = 2.09874614600564 | epot = -23.1290158071881 | etot = -19.5088570878182 -591000 ekin = 1.82897193042274 | erot = 1.75592223095375 | epot = -23.0622736076073 | etot = -19.4773794462309 -592000 ekin = 2.49491276892189 | erot = 2.54829881978519 | epot = -23.054885494985 | etot = -18.0116739062779 -593000 ekin = 2.36845716276157 | erot = 1.78503341410574 | epot = -23.005264310194 | etot = -18.8517737333267 -594000 ekin = 2.07907010887473 | erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989 -595000 ekin = 2.62736231723873 | erot = 2.03975825744529 | epot = -22.9495489717352 | etot = -18.2824283970512 -596000 ekin = 2.58985967531624 | erot = 2.12449830164847 | epot = -22.9908505579802 | etot = -18.2764925810155 -597000 ekin = 3.02540042664856 | erot = 3.14256707367046 | epot = -22.9740991012936 | etot = -16.8061316009745 -598000 ekin = 3.44397104083287 | erot = 2.86057908398569 | epot = -23.0035411551227 | etot = -16.6989910303041 -599000 ekin = 2.13932500926498 | erot = 3.49187029024977 | epot = -22.9657391359987 | etot = -17.334543836484 -600000 ekin = 2.19758597945325 | erot = 2.49610822362373 | epot = -22.9452235009931 | etot = -18.2515292979161 -601000 ekin = 2.80918982916751 | erot = 2.81768433603374 | epot = -22.8970508934525 | etot = -17.2701767282512 -602000 ekin = 2.30031523379462 | erot = 2.40907304500536 | epot = -22.8523950981498 | etot = -18.1430068193498 -603000 ekin = 1.91335501396421 | erot = 1.99518053980753 | epot = -22.7884152302357 | etot = -18.879879676464 -604000 ekin = 2.5976715095492 | erot = 3.14351403383687 | epot = -22.7430641975848 | etot = -17.0018786541988 -605000 ekin = 2.63203298717973 | erot = 2.07906613894389 | epot = -22.7307949909782 | etot = -18.0196958648546 -606000 ekin = 2.9467839928978 | erot = 2.03982213630798 | epot = -22.6555302524726 | etot = -17.6689241232668 -607000 ekin = 2.85272606479019 | erot = 2.36693467257681 | epot = -22.6318548820143 | etot = -17.4121941446473 -608000 ekin = 3.6642968125636 | erot = 2.46706737589237 | epot = -22.5724662590777 | etot = -16.4411020706218 -609000 ekin = 2.69343886620625 | erot = 2.25873504143679 | epot = -22.6007364465804 | etot = -17.6485625389374 -610000 ekin = 2.99904616523659 | erot = 2.13621966615345 | epot = -22.5973658485054 | etot = -17.4621000171154 -611000 ekin = 3.86832985948945 | erot = 2.12096644577641 | epot = -22.5702925425382 | etot = -16.5809962372723 -612000 ekin = 2.88515301824619 | erot = 2.45910554524357 | epot = -22.4848584522585 | etot = -17.1405998887687 -613000 ekin = 2.9367425327116 | erot = 2.14436169371535 | epot = -22.465526703267 | etot = -17.38442247684 -614000 ekin = 2.791164628763 | erot = 2.02440953964802 | epot = -22.5207406301148 | etot = -17.7051664617038 -615000 ekin = 2.29338048298908 | erot = 2.3882887247098 | epot = -22.6082782403584 | etot = -17.9266090326595 -616000 ekin = 1.78195169789474 | erot = 2.45334803626969 | epot = -22.6887534547644 | etot = -18.4534537206 -617000 ekin = 2.57505808534158 | erot = 2.55345758187858 | epot = -22.7014638394959 | etot = -17.5729481722758 -618000 ekin = 2.29561379442387 | erot = 2.680432593555 | epot = -22.629958627306 | etot = -17.6539122393271 -619000 ekin = 1.94323313590202 | erot = 2.009649111577 | epot = -22.5681911047399 | etot = -18.6153088572609 -620000 ekin = 2.92263589097657 | erot = 2.15657756066215 | epot = -22.6264664894927 | etot = -17.547253037854 -621000 ekin = 2.90437881656455 | erot = 1.70649555848316 | epot = -22.6654194475729 | etot = -18.0545450725252 -622000 ekin = 2.03426149564846 | erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718 -623000 ekin = 1.98348786592096 | erot = 3.08484972830227 | epot = -22.6234743341759 | etot = -17.5551367399526 -624000 ekin = 2.08463083558977 | erot = 2.64004606903046 | epot = -22.6266529328942 | etot = -17.901976028274 -625000 ekin = 2.52963490334088 | erot = 2.37033264022621 | epot = -22.6750436783155 | etot = -17.7750761347484 -626000 ekin = 2.73147680333726 | erot = 2.07051651598001 | epot = -22.7272383647964 | etot = -17.9252450454791 -627000 ekin = 2.23447399123207 | erot = 2.35288557052268 | epot = -22.7136740507756 | etot = -18.1263144890208 -628000 ekin = 2.28933754695897 | erot = 2.29676268895052 | epot = -22.6176528573237 | etot = -18.0315526214142 -629000 ekin = 2.5355466362136 | erot = 1.92082543033527 | epot = -22.5693331526923 | etot = -18.1129610861434 -630000 ekin = 3.11700824717167 | erot = 2.51611049765935 | epot = -22.5144695759914 | etot = -16.8813508311604 -631000 ekin = 2.38844807455605 | erot = 3.31601650504459 | epot = -22.5190998334877 | etot = -16.8146352538871 -632000 ekin = 2.59939587493747 | erot = 2.51496212358956 | epot = -22.4711049664696 | etot = -17.3567469679426 -633000 ekin = 2.45338619933598 | erot = 1.89874016257144 | epot = -22.4394257686937 | etot = -18.0872994067863 -634000 ekin = 2.23819111967046 | erot = 1.98305652730464 | epot = -22.3433365860708 | etot = -18.1220889390957 -635000 ekin = 2.22438000857701 | erot = 1.95893208021227 | epot = -22.2877959440852 | etot = -18.1044838552959 -636000 ekin = 2.26938644192168 | erot = 2.77816773779857 | epot = -22.304696935737 | etot = -17.2571427560167 -637000 ekin = 1.97799147515645 | erot = 2.59610837639353 | epot = -22.3353238115757 | etot = -17.7612239600257 -638000 ekin = 2.54901279963356 | erot = 3.14232301833367 | epot = -22.3113570318406 | etot = -16.6200212138734 -639000 ekin = 2.38194254982011 | erot = 2.49468098011845 | epot = -22.2696251856513 | etot = -17.3930016557128 -640000 ekin = 2.07438054408915 | erot = 2.20336226777043 | epot = -22.1673693230787 | etot = -17.8896265112191 -641000 ekin = 2.49150296422893 | erot = 3.53882164550033 | epot = -22.0473233874349 | etot = -16.0169987777057 -642000 ekin = 3.37964058409635 | erot = 2.18458831029802 | epot = -21.9324522713975 | etot = -16.3682233770031 -643000 ekin = 2.80862431007863 | erot = 2.40815089193716 | epot = -21.8726014240441 | etot = -16.6558262220283 -644000 ekin = 2.952235016065 | erot = 1.92776262379328 | epot = -21.826057423183 | etot = -16.9460597833247 -645000 ekin = 4.10488984334312 | erot = 1.89062109330212 | epot = -21.7981661301139 | etot = -15.8026551934687 -646000 ekin = 2.50234872105284 | erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720376 -647000 ekin = 2.52267281239588 | erot = 2.19481558810104 | epot = -21.7438885460027 | etot = -17.0264001455058 -648000 ekin = 2.99344241657583 | erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538 -649000 ekin = 2.55027365085816 | erot = 3.20350991793738 | epot = -21.7192481424448 | etot = -15.9654645736493 -650000 ekin = 3.75163896052813 | erot = 2.4418921228228 | epot = -21.6756681314987 | etot = -15.4821370481477 -651000 ekin = 3.29740056237165 | erot = 2.36780448747274 | epot = -21.5372361691658 | etot = -15.8720311193214 -652000 ekin = 2.54645886055824 | erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733132 -653000 ekin = 2.88682688109756 | erot = 2.53633970608341 | epot = -21.4696471597398 | etot = -16.0464805725588 -654000 ekin = 2.28614085804932 | erot = 2.12026601708472 | epot = -21.5642684321318 | etot = -17.1578615569977 -655000 ekin = 2.20709609517087 | erot = 2.10729950549553 | epot = -21.5349466292622 | etot = -17.2205510285958 -656000 ekin = 2.40310876229413 | erot = 2.09663823500904 | epot = -21.5631924595209 | etot = -17.0634454622177 -657000 ekin = 2.7886551346751 | erot = 2.19608839827218 | epot = -21.794507747247 | etot = -16.8097642142997 -658000 ekin = 3.1025713807162 | erot = 2.59154293692775 | epot = -21.9667559942099 | etot = -16.272641676566 -659000 ekin = 2.88891106020276 | erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981 -660000 ekin = 2.90074521854052 | erot = 1.62850743298555 | epot = -22.1003034196589 | etot = -17.5710507681328 -661000 ekin = 3.26666543815737 | erot = 1.86223225384177 | epot = -22.202664217118 | etot = -17.0737665251188 -662000 ekin = 3.1558491019044 | erot = 2.16868634291727 | epot = -22.3049478747804 | etot = -16.9804124299587 -663000 ekin = 1.94349853674084 | erot = 2.45687952722592 | epot = -22.3908978754177 | etot = -17.990519811451 -664000 ekin = 1.454458209604 | erot = 1.37641815749115 | epot = -22.5088813854797 | etot = -19.6780050183846 -665000 ekin = 1.57568561901953 | erot = 2.30379312359824 | epot = -22.5957949572926 | etot = -18.7163162146748 -666000 ekin = 2.46162449261636 | erot = 1.76978614573264 | epot = -22.7431602236663 | etot = -18.5117495853173 -667000 ekin = 2.82410423268351 | erot = 2.33836663659489 | epot = -22.9350563238977 | etot = -17.7725854546193 -668000 ekin = 2.7371768611619 | erot = 3.18779777915036 | epot = -23.0188768131826 | etot = -17.0939021728703 -669000 ekin = 3.41035672635338 | erot = 2.45479601777613 | epot = -23.0718232403885 | etot = -17.206670496259 -670000 ekin = 2.54649164859505 | erot = 1.99520979169172 | epot = -23.0246775830825 | etot = -18.4829761427958 -671000 ekin = 2.3802025684166 | erot = 3.0074273699854 | epot = -23.0023479116087 | etot = -17.6147179732067 -672000 ekin = 3.0126952152146 | erot = 2.55297219144564 | epot = -22.9947723733501 | etot = -17.4291049666899 -673000 ekin = 3.39486270740071 | erot = 2.38087002620332 | epot = -22.9033457919094 | etot = -17.1276130583054 -674000 ekin = 3.13698489626099 | erot = 2.10609113054063 | epot = -22.8089270617647 | etot = -17.5658510349631 -675000 ekin = 2.32294130821675 | erot = 1.5285851482073 | epot = -22.6840603385672 | etot = -18.8325338821431 -676000 ekin = 2.43564726401376 | erot = 2.26860623636407 | epot = -22.6133446272027 | etot = -17.9090911268249 -677000 ekin = 2.75162757613842 | erot = 1.94219014743456 | epot = -22.7039380847022 | etot = -18.0101203611292 -678000 ekin = 2.86321973687601 | erot = 1.66387788364135 | epot = -22.7223510604726 | etot = -18.1952534399552 -679000 ekin = 2.35079208772869 | erot = 2.70386328048643 | epot = -22.7977445343494 | etot = -17.7430891661343 -680000 ekin = 2.48449675729004 | erot = 2.90645575582477 | epot = -22.8559375688936 | etot = -17.4649850557788 -681000 ekin = 1.91581136662334 | erot = 2.58179603882022 | epot = -22.7891325966099 | etot = -18.2915251911663 -682000 ekin = 2.10466427353706 | erot = 2.69470735868806 | epot = -22.6959043279181 | etot = -17.896532695693 -683000 ekin = 2.34504535409022 | erot = 2.11592035700792 | epot = -22.5718670441909 | etot = -18.1109013330928 -684000 ekin = 2.87198876498959 | erot = 2.65732173958707 | epot = -22.4986977268024 | etot = -16.9693872222258 -685000 ekin = 3.03375238110976 | erot = 2.18190577381517 | epot = -22.4634189289575 | etot = -17.2477607740326 -686000 ekin = 2.46248931777657 | erot = 2.43025710170916 | epot = -22.4079029677659 | etot = -17.5151565482801 -687000 ekin = 2.74662486817896 | erot = 1.7960915256241 | epot = -22.3360381567114 | etot = -17.7933217629083 -688000 ekin = 1.81703718003043 | erot = 2.06511603415636 | epot = -22.3083758541198 | etot = -18.426222639933 -689000 ekin = 2.84202633430564 | erot = 1.92033962884778 | epot = -22.3752571185822 | etot = -17.6128911554288 -690000 ekin = 2.07525448405017 | erot = 2.46342632176819 | epot = -22.4633535431152 | etot = -17.9246727372969 -691000 ekin = 2.12558517800138 | erot = 2.52961097164003 | epot = -22.483426266766 | etot = -17.8282301171246 -692000 ekin = 2.86720433292881 | erot = 2.65102150657024 | epot = -22.4003374064863 | etot = -16.8821115669873 -693000 ekin = 2.30143055084864 | erot = 2.5229094638336 | epot = -22.2859681228792 | etot = -17.461628108197 -694000 ekin = 2.88400701080874 | erot = 2.34320802755438 | epot = -22.206318584282 | etot = -16.9791035459188 -695000 ekin = 2.93184722112895 | erot = 2.22933507376833 | epot = -22.2348177906806 | etot = -17.0736354957833 -696000 ekin = 2.63173546326796 | erot = 2.3427536957083 | epot = -22.274597219839 | etot = -17.3001080608628 -697000 ekin = 1.87084079501972 | erot = 1.78050094908735 | epot = -22.2730387150936 | etot = -18.6216969709865 -698000 ekin = 2.19791428580687 | erot = 2.8288358175635 | epot = -22.2819378523405 | etot = -17.2551877489701 -699000 ekin = 2.34279295545267 | erot = 2.07514436344562 | epot = -22.2061425261575 | etot = -17.7882052072592 -700000 ekin = 2.576803119019 | erot = 2.32167543064961 | epot = -22.1658685747825 | etot = -17.2673900251139 -701000 ekin = 2.9943865807539 | erot = 1.89982533986206 | epot = -22.2191193266439 | etot = -17.324907406028 -702000 ekin = 2.68548464757459 | erot = 2.65050744453208 | epot = -22.2547415922757 | etot = -16.918749500169 -703000 ekin = 2.01996957402024 | erot = 2.04032822241737 | epot = -22.3253693056515 | etot = -18.2650715092139 -704000 ekin = 1.58871069317829 | erot = 1.64014270467762 | epot = -22.3617232281452 | etot = -19.1328698302893 -705000 ekin = 2.30894157549819 | erot = 1.90252913035992 | epot = -22.4307958564623 | etot = -18.2193251506042 -706000 ekin = 2.61729186445574 | erot = 3.218798680391 | epot = -22.5603358780911 | etot = -16.7242453332444 -707000 ekin = 2.60797107906866 | erot = 2.31455039977395 | epot = -22.7102471053997 | etot = -17.7877256265571 -708000 ekin = 1.81633850341999 | erot = 2.34822575669415 | epot = -22.841408787855 | etot = -18.6768445277409 -709000 ekin = 1.83541322105378 | erot = 2.51792380003795 | epot = -23.0137235815795 | etot = -18.6603865604878 -710000 ekin = 2.2142058326246 | erot = 1.92378721690473 | epot = -23.1433453130909 | etot = -19.0053522635615 -711000 ekin = 2.06744054454475 | erot = 2.39811709353191 | epot = -23.1532717948857 | etot = -18.687714156809 -712000 ekin = 2.17279472706359 | erot = 1.75362175342097 | epot = -23.0479262273957 | etot = -19.1215097469111 -713000 ekin = 2.87118830138478 | erot = 1.54943993787552 | epot = -22.8430575230907 | etot = -18.4224292838304 -714000 ekin = 2.01079466743967 | erot = 1.87510988392748 | epot = -22.9212969433221 | etot = -19.035392391955 -715000 ekin = 2.49921829589267 | erot = 1.91934008289236 | epot = -22.9679126658062 | etot = -18.5493542870212 -716000 ekin = 2.94666510633352 | erot = 2.18714442405523 | epot = -23.0339970974289 | etot = -17.9001875670402 -717000 ekin = 3.07404079722086 | erot = 2.46628262765132 | epot = -23.1869721551174 | etot = -17.6466487302453 -718000 ekin = 3.4706007837111 | erot = 2.28206620506092 | epot = -23.2524492340769 | etot = -17.4997822453048 -719000 ekin = 4.08343792096554 | erot = 3.10429377075216 | epot = -23.2448292181926 | etot = -16.0570975264749 -720000 ekin = 2.52774819763972 | erot = 1.92867508904583 | epot = -23.1435084559682 | etot = -18.6870851692827 -721000 ekin = 2.58294244811584 | erot = 2.03830531780331 | epot = -23.0601633758883 | etot = -18.4389156099692 -722000 ekin = 1.94458885450861 | erot = 2.32008660802526 | epot = -22.9811929404573 | etot = -18.7165174779234 -723000 ekin = 2.41998340576259 | erot = 2.1236972897937 | epot = -23.0570939793877 | etot = -18.5134132838314 -724000 ekin = 1.90406371300861 | erot = 1.97533505769878 | epot = -23.1267629042384 | etot = -19.247364133531 -725000 ekin = 2.14287056473421 | erot = 2.79289687450021 | epot = -23.1695632046138 | etot = -18.2337957653794 -726000 ekin = 2.2642331709972 | erot = 2.55343019202652 | epot = -23.243290908371 | etot = -18.4256275453472 -727000 ekin = 1.69816397656715 | erot = 2.64011919415554 | epot = -23.298837689321 | etot = -18.9605545185983 -728000 ekin = 2.23000862561933 | erot = 3.58521470578671 | epot = -23.3528245832468 | etot = -17.5376012518407 -729000 ekin = 2.70076566380344 | erot = 1.73367306410749 | epot = -23.3971276122796 | etot = -18.9626888843687 -730000 ekin = 2.5481867380276 | erot = 2.77394958410254 | epot = -23.3988686964745 | etot = -18.0767323743443 -731000 ekin = 2.69782550956094 | erot = 2.04855826523076 | epot = -23.4310969813891 | etot = -18.6847132065974 -732000 ekin = 2.79613002753752 | erot = 1.87867430486715 | epot = -23.4885161441653 | etot = -18.8137118117607 -733000 ekin = 2.20346728125046 | erot = 2.64365594749975 | epot = -23.5261309431819 | etot = -18.6790077144317 -734000 ekin = 1.69780111261444 | erot = 2.3091790956079 | epot = -23.5188046470475 | etot = -19.5118244388251 -735000 ekin = 2.18402736165936 | erot = 2.7205162023087 | epot = -23.4712689506938 | etot = -18.5667253867257 -736000 ekin = 2.26138696009404 | erot = 1.17083930058802 | epot = -23.4348107178754 | etot = -20.0025844571934 -737000 ekin = 2.22219419044795 | erot = 3.14114682990361 | epot = -23.3869288757725 | etot = -18.023587855421 -738000 ekin = 1.75464981631084 | erot = 2.28485941478057 | epot = -23.2709893028053 | etot = -19.2314800717139 -739000 ekin = 1.41806378584361 | erot = 2.1671403411282 | epot = -23.2213775300889 | etot = -19.6361734031171 -740000 ekin = 1.90901017596351 | erot = 2.27102763422489 | epot = -23.1829198366047 | etot = -19.0028820264163 -741000 ekin = 1.9930994487751 | erot = 2.73523269523397 | epot = -23.1169670577824 | etot = -18.3886349137733 -742000 ekin = 1.99876411117686 | erot = 1.89882876917754 | epot = -23.0300825800851 | etot = -19.1324896997307 -743000 ekin = 1.96472814667687 | erot = 2.79504722629174 | epot = -22.8990488521609 | etot = -18.1392734791923 -744000 ekin = 2.02442646092311 | erot = 2.35044838626027 | epot = -22.8186526150799 | etot = -18.4437777678966 -745000 ekin = 1.65344231988822 | erot = 1.87919095141021 | epot = -22.7624827109091 | etot = -19.2298494396107 -746000 ekin = 2.1034668185472 | erot = 2.03078530569665 | epot = -22.743454277698 | etot = -18.6092021534542 -747000 ekin = 3.06690414848489 | erot = 1.67540297869492 | epot = -22.7625979159322 | etot = -18.0202907887524 -748000 ekin = 3.069654144834 | erot = 1.86014593098644 | epot = -22.8118567150739 | etot = -17.8820566392535 -749000 ekin = 2.53718696167217 | erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344 -750000 ekin = 2.75657354808099 | erot = 2.34953156046291 | epot = -22.9548205390759 | etot = -17.848715430532 -751000 ekin = 2.52290020835147 | erot = 2.3487376359998 | epot = -23.0238691402084 | etot = -18.1522312958571 -752000 ekin = 2.47222247869325 | erot = 1.68679846444686 | epot = -22.9958559112492 | etot = -18.836834968109 -753000 ekin = 2.48263277172424 | erot = 1.54669382815741 | epot = -23.0858212396418 | etot = -19.0564946397602 -754000 ekin = 2.54806257410879 | erot = 2.26636466676165 | epot = -23.1896472696843 | etot = -18.3752200288138 -755000 ekin = 1.53168409517921 | erot = 2.22665478278015 | epot = -23.2059118234918 | etot = -19.4475729455324 -756000 ekin = 2.10751715527953 | erot = 2.4052577432668 | epot = -23.114150245375 | etot = -18.6013753468287 -757000 ekin = 2.93395895491028 | erot = 2.05821177584909 | epot = -23.0783355599275 | etot = -18.0861648291681 -758000 ekin = 2.38307945406232 | erot = 2.50598165375058 | epot = -22.9691152621287 | etot = -18.0800541543158 -759000 ekin = 2.60292884338835 | erot = 2.36916677072546 | epot = -22.7987274767846 | etot = -17.8266318626708 -760000 ekin = 3.2284318196987 | erot = 2.73822716520638 | epot = -22.6756147646272 | etot = -16.7089557797221 -761000 ekin = 3.41868727786494 | erot = 1.68975765213406 | epot = -22.5638952547581 | etot = -17.4554503247591 -762000 ekin = 3.43033946346107 | erot = 2.5283975140253 | epot = -22.3549032489322 | etot = -16.3961662714458 -763000 ekin = 2.65773094814485 | erot = 1.83975133975561 | epot = -22.234833339183 | etot = -17.7373510512825 -764000 ekin = 2.3815484472129 | erot = 2.70684992442147 | epot = -22.0890752688231 | etot = -17.0006768971887 -765000 ekin = 2.23212803588897 | erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051 -766000 ekin = 2.49097891886065 | erot = 1.96764603993156 | epot = -21.8443436680801 | etot = -17.3857187092879 -767000 ekin = 2.3457921497675 | erot = 2.64636009163513 | epot = -21.7634962034013 | etot = -16.7713439619986 -768000 ekin = 1.87671147825106 | erot = 2.05549869178485 | epot = -21.7324638416528 | etot = -17.8002536716169 -769000 ekin = 3.05058687860239 | erot = 2.66104171022372 | epot = -21.66792195987 | etot = -15.9562933710439 -770000 ekin = 2.44115683640633 | erot = 1.97554932479749 | epot = -21.644882066475 | etot = -17.2281759052712 -771000 ekin = 2.2368746400443 | erot = 2.55040970708786 | epot = -21.5811924169692 | etot = -16.793908069837 -772000 ekin = 2.76529680592008 | erot = 1.97873499811185 | epot = -21.6543448952384 | etot = -16.9103130912064 -773000 ekin = 2.14632888240093 | erot = 2.41330587525514 | epot = -21.7728828090227 | etot = -17.2132480513667 -774000 ekin = 2.19848545803079 | erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856 -775000 ekin = 2.52300137989083 | erot = 2.80935365273515 | epot = -22.0219985274259 | etot = -16.6896434947999 -776000 ekin = 3.15842485269273 | erot = 2.47066157093647 | epot = -22.183029096161 | etot = -16.5539426725318 -777000 ekin = 1.91784338934576 | erot = 1.76045300517084 | epot = -22.2259652888115 | etot = -18.5476688942949 -778000 ekin = 2.93738066043324 | erot = 2.2945784249029 | epot = -22.2339481852394 | etot = -17.0019890999032 -779000 ekin = 3.09847206114319 | erot = 2.04557717006051 | epot = -22.240438366259 | etot = -17.0963891350553 -780000 ekin = 2.86127568397807 | erot = 3.12055135138658 | epot = -22.1865692766137 | etot = -16.204742241249 -781000 ekin = 2.36069914420785 | erot = 3.53186431088486 | epot = -22.1210563364352 | etot = -16.2284928813425 -782000 ekin = 2.31592690319261 | erot = 2.85730598644038 | epot = -22.0302855151548 | etot = -16.8570526255218 -783000 ekin = 1.86647729944746 | erot = 3.03450246093098 | epot = -21.8860143679489 | etot = -16.9850346075704 -784000 ekin = 2.04055627573201 | erot = 2.26047908607292 | epot = -21.7534271639392 | etot = -17.4523918021343 -785000 ekin = 2.02248469828703 | erot = 2.13950421850547 | epot = -21.6318967501917 | etot = -17.4699078333992 -786000 ekin = 2.34211746551601 | erot = 2.34838133643265 | epot = -21.5890308210084 | etot = -16.8985320190597 -787000 ekin = 2.74971447554938 | erot = 2.24123553296042 | epot = -21.5192132515562 | etot = -16.5282632430464 -788000 ekin = 2.14142056672038 | erot = 2.27008574684965 | epot = -21.4982362621713 | etot = -17.0867299486013 -789000 ekin = 1.98580913341303 | erot = 2.00702444041792 | epot = -21.5235331659838 | etot = -17.5306995921528 -790000 ekin = 1.68578263083924 | erot = 1.43485602862151 | epot = -21.64400815936 | etot = -18.5233694998993 -791000 ekin = 2.13583938840528 | erot = 2.53730095458943 | epot = -21.7916440698418 | etot = -17.1185037268471 -792000 ekin = 1.71937483898028 | erot = 2.19563804216009 | epot = -21.8794946709408 | etot = -17.9644817898004 -793000 ekin = 3.15868943755339 | erot = 1.94575875708421 | epot = -22.0398145404618 | etot = -16.9353663458242 -794000 ekin = 2.45478602538954 | erot = 3.00825554959563 | epot = -22.0843165283013 | etot = -16.6212749533161 -795000 ekin = 2.87760320917195 | erot = 3.06920266633563 | epot = -22.1595628991904 | etot = -16.2127570236828 -796000 ekin = 2.29816690595059 | erot = 1.61510864654315 | epot = -22.1869705548184 | etot = -18.2736950023247 -797000 ekin = 2.19015256067211 | erot = 3.65734446008355 | epot = -22.1432608090644 | etot = -16.2957637883088 -798000 ekin = 2.12018787925579 | erot = 2.92822258455554 | epot = -22.1311312789224 | etot = -17.0827208151111 -799000 ekin = 2.49416140154829 | erot = 2.73328283280218 | epot = -22.0825726051882 | etot = -16.8551283708377 -800000 ekin = 2.18932007838552 | erot = 2.97640731559392 | epot = -21.979362152191 | etot = -16.8136347582115 -801000 ekin = 2.58827112124839 | erot = 2.74404424837261 | epot = -21.9108490336924 | etot = -16.5785336640714 -802000 ekin = 3.07870342348167 | erot = 2.87961505564287 | epot = -21.822560433681 | etot = -15.8642419545565 -803000 ekin = 2.23986243680641 | erot = 2.50525058807596 | epot = -21.7275940818101 | etot = -16.9824810569277 -804000 ekin = 2.91885860068427 | erot = 1.5788904045143 | epot = -21.6896376725624 | etot = -17.1918886673638 -805000 ekin = 2.68277363980194 | erot = 3.05527868915739 | epot = -21.6710764398127 | etot = -15.9330241108534 -806000 ekin = 2.77769607049014 | erot = 2.18887276909082 | epot = -21.6314833902337 | etot = -16.6649145506527 -807000 ekin = 2.12673239079667 | erot = 2.86003407600808 | epot = -21.7295924017744 | etot = -16.7428259349697 -808000 ekin = 1.89599614774678 | erot = 2.29237053227661 | epot = -21.7511361510417 | etot = -17.5627694710183 -809000 ekin = 1.96405066221971 | erot = 1.92110393348365 | epot = -21.7075506883706 | etot = -17.8223960926673 -810000 ekin = 2.01518137594274 | erot = 2.60119247286599 | epot = -21.678838587473 | etot = -17.0624647386642 -811000 ekin = 2.31084800889289 | erot = 1.75270367309064 | epot = -21.6837819033719 | etot = -17.6202302213883 -812000 ekin = 2.57701031002089 | erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.7983382525621 -813000 ekin = 2.87706904926075 | erot = 2.35686610624155 | epot = -21.837592223605 | etot = -16.6036570681027 -814000 ekin = 2.89908405023865 | erot = 2.31423299883228 | epot = -21.8379261473902 | etot = -16.6246090983192 -815000 ekin = 2.54050064212256 | erot = 2.82732568868833 | epot = -21.6068952707049 | etot = -16.2390689398941 -816000 ekin = 2.17040404256386 | erot = 2.53711088209172 | epot = -21.5560322071983 | etot = -16.8485172825427 -817000 ekin = 1.7842696071831 | erot = 2.67810959410574 | epot = -21.8738878035325 | etot = -17.4115086022437 -818000 ekin = 2.29659398017838 | erot = 2.63718862373663 | epot = -22.164277271391 | etot = -17.230494667476 -819000 ekin = 2.15801167884062 | erot = 2.62095572928875 | epot = -22.1816109590115 | etot = -17.4026435508822 -820000 ekin = 1.94384548213955 | erot = 2.28597987799276 | epot = -22.0986187375022 | etot = -17.8687933773699 -821000 ekin = 2.10513194007576 | erot = 2.38698175569218 | epot = -22.1146754444785 | etot = -17.6225617487105 -822000 ekin = 2.24819716786441 | erot = 2.15258805680875 | epot = -22.0539472940486 | etot = -17.6531620693754 -823000 ekin = 2.26584952085582 | erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.220372133936 -824000 ekin = 1.65187935478513 | erot = 1.4870311903723 | epot = -22.1682955997986 | etot = -19.0293850546411 -825000 ekin = 1.60213094818648 | erot = 1.98592524368395 | epot = -22.1687104063708 | etot = -18.5806542145004 -826000 ekin = 1.97430720107255 | erot = 2.19175014677162 | epot = -22.1061881978655 | etot = -17.9401308500213 -827000 ekin = 2.1793755983405 | erot = 2.44975419075934 | epot = -21.9704586607304 | etot = -17.3413288716306 -828000 ekin = 1.90399088418587 | erot = 2.72532994798818 | epot = -21.9585923270583 | etot = -17.3292714948842 -829000 ekin = 2.06478103068883 | erot = 2.96583035402588 | epot = -21.9849402038682 | etot = -16.9543288191535 -830000 ekin = 1.98920675238979 | erot = 2.15331250444996 | epot = -22.0339146439702 | etot = -17.8913953871305 -831000 ekin = 2.33567462674689 | erot = 2.36888807413496 | epot = -22.1271573756461 | etot = -17.4225946747643 -832000 ekin = 2.0119470999192 | erot = 1.94769143293625 | epot = -22.2038482709588 | etot = -18.2442097381034 -833000 ekin = 2.26025933495881 | erot = 2.16012558191463 | epot = -22.2882501045414 | etot = -17.867865187668 -834000 ekin = 2.11529426445865 | erot = 1.52405523315359 | epot = -22.3075608649826 | etot = -18.6682113673703 -835000 ekin = 2.89920750905511 | erot = 2.7380108175103 | epot = -22.3942491248321 | etot = -16.7570307982667 -836000 ekin = 3.33069528982658 | erot = 2.42771267807861 | epot = -22.4321737300744 | etot = -16.6737657621692 -837000 ekin = 2.74831774333782 | erot = 2.31991750378627 | epot = -22.4290234552873 | etot = -17.3607882081632 -838000 ekin = 3.13714871682187 | erot = 3.21601751721778 | epot = -22.4642383906451 | etot = -16.1110721566054 -839000 ekin = 2.73358272751807 | erot = 2.60144488190506 | epot = -22.4062682687368 | etot = -17.0712406593137 -840000 ekin = 2.96121930874636 | erot = 1.42725942278118 | epot = -22.3293755621294 | etot = -17.9408968306019 -841000 ekin = 2.95134811170867 | erot = 2.67666861874609 | epot = -22.2936348151224 | etot = -16.6656180846677 -842000 ekin = 2.15783928636402 | erot = 2.30287195796693 | epot = -22.2978011147172 | etot = -17.8370898703863 -843000 ekin = 2.84565152669617 | erot = 2.05108014775141 | epot = -22.3162908719779 | etot = -17.4195591975303 -844000 ekin = 2.99645803669157 | erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411737 -845000 ekin = 3.20248025697125 | erot = 2.27246140825563 | epot = -22.3985708422076 | etot = -16.9236291769807 -846000 ekin = 3.35773945734322 | erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887289 -847000 ekin = 2.17779203733109 | erot = 2.7381758118846 | epot = -22.3524825149514 | etot = -17.4365146657357 -848000 ekin = 2.51627348417144 | erot = 2.81170686694718 | epot = -22.2066307862469 | etot = -16.8786504351283 -849000 ekin = 1.99679455190556 | erot = 2.56855846773091 | epot = -22.0763062134929 | etot = -17.5109531938564 -850000 ekin = 2.05799123916876 | erot = 1.80888056240784 | epot = -22.0665032506706 | etot = -18.1996314490939 -851000 ekin = 2.08889793767921 | erot = 1.8617218179029 | epot = -22.0629711763889 | etot = -18.1123514208068 -852000 ekin = 1.68990805178902 | erot = 1.42763535981883 | epot = -22.002100112701 | etot = -18.8845567010931 -853000 ekin = 1.99310886654811 | erot = 3.05226969048295 | epot = -22.0306903552278 | etot = -16.9853117981967 -854000 ekin = 2.98378700534986 | erot = 2.23102745240541 | epot = -22.1115820238811 | etot = -16.8967675661258 -855000 ekin = 2.17087415585277 | erot = 2.83781472268789 | epot = -22.1115106395971 | etot = -17.1028217610564 -856000 ekin = 2.42228475387308 | erot = 1.53328604594478 | epot = -22.0841888628209 | etot = -18.128618063003 -857000 ekin = 2.50431566526893 | erot = 2.80498769176515 | epot = -21.9881235267534 | etot = -16.6788201697193 -858000 ekin = 2.17333686672378 | erot = 2.82591115507169 | epot = -21.9093201368614 | etot = -16.910072115066 -859000 ekin = 2.29930070497242 | erot = 2.3241736893906 | epot = -21.8849849636104 | etot = -17.2615105692473 -860000 ekin = 1.99153024057672 | erot = 1.9467463860015 | epot = -21.8998709373217 | etot = -17.9615943107435 -861000 ekin = 2.69177523559624 | erot = 2.23997750036372 | epot = -21.8915522194994 | etot = -16.9597994835394 -862000 ekin = 2.86117050047984 | erot = 2.41530060322762 | epot = -21.876687883023 | etot = -16.6002167793155 -863000 ekin = 2.59841547044275 | erot = 3.3501705008543 | epot = -21.8162649771436 | etot = -15.8676790058466 -864000 ekin = 2.92496272611018 | erot = 2.30350236144452 | epot = -21.7820358973268 | etot = -16.5535708097721 -865000 ekin = 1.94718216128952 | erot = 2.16572180916631 | epot = -21.7000823492195 | etot = -17.5871783787637 -866000 ekin = 1.99006127871689 | erot = 1.65011901234954 | epot = -21.6190182409268 | etot = -17.9788379498603 -867000 ekin = 1.76250718110787 | erot = 3.37958608370305 | epot = -21.5401486584561 | etot = -16.3980553936452 -868000 ekin = 1.845623450314 | erot = 2.78812196028612 | epot = -21.5771917352235 | etot = -16.9434463246233 -869000 ekin = 2.39300849969204 | erot = 2.38301618173174 | epot = -21.6710790825578 | etot = -16.8950544011341 -870000 ekin = 1.91899243212541 | erot = 3.2222244071739 | epot = -21.6734733803871 | etot = -16.5322565410878 -871000 ekin = 3.10255827845531 | erot = 2.95454268850896 | epot = -21.5913249106744 | etot = -15.5342239437101 -872000 ekin = 2.94582883077842 | erot = 1.38261935263093 | epot = -21.4597055547832 | etot = -17.1312573713739 -873000 ekin = 2.72830997927424 | erot = 2.23223699637274 | epot = -21.3657566950046 | etot = -16.4052097193576 -874000 ekin = 2.41464704842015 | erot = 2.10351476791495 | epot = -21.2635161734954 | etot = -16.7453543571603 -875000 ekin = 2.99468455803482 | erot = 2.72761242382526 | epot = -21.2488881289381 | etot = -15.526591147078 -876000 ekin = 2.13382009818493 | erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994 -877000 ekin = 1.839391763993 | erot = 1.60727997722601 | epot = -21.2015948102408 | etot = -17.7549230690218 -878000 ekin = 2.01267175782179 | erot = 2.73109796378377 | epot = -21.2125253160263 | etot = -16.4687555944207 -879000 ekin = 1.42911941081343 | erot = 2.17371661448624 | epot = -21.1345316334464 | etot = -17.5316956081467 -880000 ekin = 2.10605339224632 | erot = 2.58847517789128 | epot = -21.0787246891645 | etot = -16.3841961190269 -881000 ekin = 1.54924791070118 | erot = 2.0068513915418 | epot = -21.1356465207066 | etot = -17.5795472184636 -882000 ekin = 2.19964315713499 | erot = 2.65509097106008 | epot = -21.2389026935677 | etot = -16.3841685653726 -883000 ekin = 2.20850404171077 | erot = 2.22833605977578 | epot = -21.3067394383395 | etot = -16.8698993368529 -884000 ekin = 2.76978562647275 | erot = 2.10395845939756 | epot = -21.3429618615585 | etot = -16.4692177756882 -885000 ekin = 1.93339807672781 | erot = 1.77156241344967 | epot = -21.3858074096933 | etot = -17.6808469195158 -886000 ekin = 2.00408769971894 | erot = 3.10736267931441 | epot = -21.3935346347812 | etot = -16.2820842557478 -887000 ekin = 1.96987943750801 | erot = 2.82035886899743 | epot = -21.3967073105592 | etot = -16.6064690040538 -888000 ekin = 1.91464371566411 | erot = 2.33371232948867 | epot = -21.4767119016419 | etot = -17.2283558564891 -889000 ekin = 1.88227414130202 | erot = 2.45915914930409 | epot = -21.5790392436829 | etot = -17.2376059530768 -890000 ekin = 1.84515176532447 | erot = 2.24992378831494 | epot = -21.6747594004542 | etot = -17.5796838468148 -891000 ekin = 2.6016566869706 | erot = 2.34500453305754 | epot = -21.8016735536793 | etot = -16.8550123336512 -892000 ekin = 2.7128775188686 | erot = 2.69544224573133 | epot = -21.9063749565584 | etot = -16.4980551919585 -893000 ekin = 2.17862714611329 | erot = 2.98452123742224 | epot = -21.9155556335137 | etot = -16.7524072499782 -894000 ekin = 2.52079948361477 | erot = 2.46355933674926 | epot = -21.915110079455 | etot = -16.930751259091 -895000 ekin = 2.53566097944338 | erot = 2.45130454442941 | epot = -21.9477860878339 | etot = -16.9608205639611 -896000 ekin = 1.84455393639214 | erot = 2.77499090684944 | epot = -21.9167554809878 | etot = -17.2972106377462 -897000 ekin = 2.38519326880695 | erot = 2.01980287317302 | epot = -21.8644918203992 | etot = -17.4594956784193 -898000 ekin = 2.14354914407572 | erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888275 -899000 ekin = 2.65485657727374 | erot = 2.32374560038192 | epot = -21.6964754705568 | etot = -16.7178732929012 -900000 ekin = 2.1437154528087 | erot = 2.28119066740276 | epot = -21.6934954112434 | etot = -17.268589291032 -901000 ekin = 1.93965814946881 | erot = 1.81495571440911 | epot = -21.7369092433376 | etot = -17.9822953794597 -902000 ekin = 2.60993957981555 | erot = 2.50321386623392 | epot = -21.6842517568354 | etot = -16.5710983107859 -903000 ekin = 1.87484955546756 | erot = 2.17008893987963 | epot = -21.6383913984978 | etot = -17.5934529031506 -904000 ekin = 1.87454064845764 | erot = 2.32484081519397 | epot = -21.5866637125315 | etot = -17.3872822488799 -905000 ekin = 2.31407473814843 | erot = 2.1509486854239 | epot = -21.5154415841816 | etot = -17.0504181606093 -906000 ekin = 2.49583383758853 | erot = 2.25091096848465 | epot = -21.5170853902294 | etot = -16.7703405841563 -907000 ekin = 4.19798796104344 | erot = 2.50305323228071 | epot = -21.5976736513859 | etot = -14.8966324580618 -908000 ekin = 3.26730891548756 | erot = 2.11222217905481 | epot = -21.7526644402476 | etot = -16.3731333457052 -909000 ekin = 2.64106561110374 | erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877466 -910000 ekin = 2.61805562731904 | erot = 2.90737422678701 | epot = -21.9709470207745 | etot = -16.4455171666684 -911000 ekin = 2.62012718860141 | erot = 4.35318528241846 | epot = -22.0282478750366 | etot = -15.0549354040167 -912000 ekin = 3.07628909273118 | erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.281110810375 -913000 ekin = 2.82956898268831 | erot = 2.17078429141199 | epot = -22.0149543706266 | etot = -17.0146010965263 -914000 ekin = 2.16386655780066 | erot = 1.22303673036133 | epot = -21.9243495493209 | etot = -18.5374462611589 -915000 ekin = 1.59447095066509 | erot = 2.95966391292002 | epot = -21.8264580452026 | etot = -17.2723231816175 -916000 ekin = 2.58365539107523 | erot = 3.75147270955031 | epot = -21.8922962938608 | etot = -15.5571681932352 -917000 ekin = 3.01643029206974 | erot = 2.88035639021002 | epot = -21.9150526568514 | etot = -16.0182659745717 -918000 ekin = 2.89929776900147 | erot = 2.64137394041292 | epot = -21.9078998623094 | etot = -16.367228152895 -919000 ekin = 3.20476671865013 | erot = 2.76036957969156 | epot = -21.8878055443404 | etot = -15.9226692459988 -920000 ekin = 2.28949350558684 | erot = 2.38558870046818 | epot = -21.8659406759968 | etot = -17.1908584699418 -921000 ekin = 2.39158312157105 | erot = 2.44959700788173 | epot = -21.8638974869224 | etot = -17.0227173574697 -922000 ekin = 2.30678787768012 | erot = 2.42145678067296 | epot = -21.8218369909645 | etot = -17.0935923326115 -923000 ekin = 2.49697778842282 | erot = 2.66565493744117 | epot = -21.8078634464733 | etot = -16.6452307206093 -924000 ekin = 1.55676047489502 | erot = 2.97115254541004 | epot = -21.7829722234117 | etot = -17.2550592031067 -925000 ekin = 1.86603413909289 | erot = 1.96274861601778 | epot = -21.7288604040749 | etot = -17.9000776489642 -926000 ekin = 1.36993364395821 | erot = 2.11749584641398 | epot = -21.7083442855148 | etot = -18.2209147951426 -927000 ekin = 2.55718977538496 | erot = 2.0810909504888 | epot = -21.7242353526193 | etot = -17.0859546267455 -928000 ekin = 2.0974272910786 | erot = 2.73922911267238 | epot = -21.7673808868819 | etot = -16.9307244831309 -929000 ekin = 1.85550591174834 | erot = 1.84990976935038 | epot = -21.8639426090857 | etot = -18.158526927987 -930000 ekin = 1.99594723517185 | erot = 2.09151231016389 | epot = -21.8461015073053 | etot = -17.7586419619695 -931000 ekin = 2.45331651079282 | erot = 1.86703658018613 | epot = -21.7382799817762 | etot = -17.4179268907972 -932000 ekin = 2.76909250526758 | erot = 2.34990175754268 | epot = -21.7639792890093 | etot = -16.6449850261991 -933000 ekin = 3.0474736633548 | erot = 2.52740756503519 | epot = -21.6783727845496 | etot = -16.1034915561596 -934000 ekin = 2.93463275640818 | erot = 2.48893095891024 | epot = -21.5784996926914 | etot = -16.154935977373 -935000 ekin = 2.77799347567548 | erot = 2.13929358412249 | epot = -21.5334239467005 | etot = -16.6161368869026 -936000 ekin = 2.96529953690397 | erot = 2.07095365726716 | epot = -21.5249249864244 | etot = -16.4886717922532 -937000 ekin = 3.04850537701749 | erot = 2.32432162998051 | epot = -21.4386642161072 | etot = -16.0658372091092 -938000 ekin = 2.99262628505359 | erot = 2.35224559307843 | epot = -21.3457080466207 | etot = -16.0008361684887 -939000 ekin = 2.61238181353702 | erot = 2.26780356837291 | epot = -21.3079422537804 | etot = -16.4277568718705 -940000 ekin = 2.65930112044941 | erot = 2.75497479722395 | epot = -21.2170493356503 | etot = -15.802773417977 -941000 ekin = 2.27574261339217 | erot = 2.61419196501688 | epot = -21.1297657597673 | etot = -16.2398311813582 -942000 ekin = 1.89172011891054 | erot = 2.82029488513786 | epot = -21.0410099256113 | etot = -16.3289949215629 -943000 ekin = 2.47643464476757 | erot = 2.34737109151876 | epot = -21.0466687727979 | etot = -16.2228630365116 -944000 ekin = 2.13883995897326 | erot = 1.92577316206138 | epot = -21.0114219746513 | etot = -16.9468088536167 -945000 ekin = 2.57768697869113 | erot = 2.2147013612407 | epot = -21.0634624131725 | etot = -16.2710740732407 -946000 ekin = 2.36420709243625 | erot = 2.89647330776423 | epot = -21.088814693033 | etot = -15.8281342928325 -947000 ekin = 2.07104171538468 | erot = 1.86575631327234 | epot = -21.1004860950452 | etot = -17.1636880663882 -948000 ekin = 1.85532958802996 | erot = 1.3695283408655 | epot = -21.1364231315616 | etot = -17.9115652026661 -949000 ekin = 1.76206591178366 | erot = 2.3173732855863 | epot = -21.1463744779337 | etot = -17.0669352805638 -950000 ekin = 1.72021033353108 | erot = 2.24191394295308 | epot = -21.1376324866856 | etot = -17.1755082102014 -951000 ekin = 1.96140007830504 | erot = 2.32248863487759 | epot = -21.1955927656813 | etot = -16.9117040524987 -952000 ekin = 2.93256201500608 | erot = 2.74550490827502 | epot = -21.2347810245411 | etot = -15.55671410126 -953000 ekin = 2.95031285986317 | erot = 2.39822873263993 | epot = -21.2526091831331 | etot = -15.90406759063 -954000 ekin = 3.09579074538114 | erot = 1.98159252445736 | epot = -21.1641538136742 | etot = -16.0867705438357 -955000 ekin = 3.59360323486037 | erot = 2.06789679071822 | epot = -21.0522880782498 | etot = -15.3907880526712 -956000 ekin = 2.97416074498496 | erot = 3.66953591785752 | epot = -20.9097603766373 | etot = -14.2660637137949 -957000 ekin = 3.03140562067951 | erot = 2.66078083760708 | epot = -20.7419058677841 | etot = -15.0497194094975 -958000 ekin = 2.68913434704071 | erot = 2.94057112873836 | epot = -20.5488384129042 | etot = -14.9191329371251 -959000 ekin = 1.93264217407773 | erot = 2.45198406257093 | epot = -20.468781161493 | etot = -16.0841549248444 -960000 ekin = 1.49632279167951 | erot = 3.13346348599985 | epot = -20.4844974178569 | etot = -15.8547111401775 -961000 ekin = 1.96353429663481 | erot = 2.07553358516995 | epot = -20.4805590123498 | etot = -16.441491130545 -962000 ekin = 2.02830196392006 | erot = 1.88908496389352 | epot = -20.5374211599972 | etot = -16.6200342321836 -963000 ekin = 1.80829526034561 | erot = 2.46258345726263 | epot = -20.5841835730968 | etot = -16.3133048554886 -964000 ekin = 2.79449124937197 | erot = 2.42527551362849 | epot = -20.6238805444481 | etot = -15.4041137814476 -965000 ekin = 2.53493670506136 | erot = 2.27804362684504 | epot = -20.6549300812152 | etot = -15.8419497493088 -966000 ekin = 2.0920817650402 | erot = 2.27478990703182 | epot = -20.7044739042411 | etot = -16.3376022321691 -967000 ekin = 1.55562260797661 | erot = 3.55543363172459 | epot = -20.739375276301 | etot = -15.6283190365998 -968000 ekin = 1.93439891222236 | erot = 2.37295903815892 | epot = -20.7189229543385 | etot = -16.4115650039573 -969000 ekin = 2.16199728898304 | erot = 2.46012052524939 | epot = -20.6747113173024 | etot = -16.05259350307 -970000 ekin = 1.84926216722517 | erot = 2.96951777569265 | epot = -20.6011599981509 | etot = -15.7823800552331 -971000 ekin = 1.93656411083027 | erot = 3.08724923997924 | epot = -20.5835250734812 | etot = -15.5597117226717 -972000 ekin = 1.90452783927712 | erot = 2.58230766783158 | epot = -20.578290598021 | etot = -16.0914550909123 -973000 ekin = 2.1922712122506 | erot = 2.92686386394502 | epot = -20.5868173702649 | etot = -15.4676822940693 -974000 ekin = 2.53094641465528 | erot = 2.69271305556796 | epot = -20.5382547781502 | etot = -15.314595307927 -975000 ekin = 3.41187201669924 | erot = 2.32917219553093 | epot = -20.5109803919918 | etot = -14.7699361797616 -976000 ekin = 2.88156114272554 | erot = 3.10474521611247 | epot = -20.5158119249461 | etot = -14.5295055661081 -977000 ekin = 2.73962881168093 | erot = 2.50884169958545 | epot = -20.4964590298 | etot = -15.2479885185336 -978000 ekin = 1.79682802545478 | erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995 -979000 ekin = 1.86521389998383 | erot = 2.22151626929009 | epot = -20.4069392895634 | etot = -16.3202091202895 -980000 ekin = 1.92383169177415 | erot = 1.56425965548878 | epot = -20.3533353734708 | etot = -16.8652440262079 -981000 ekin = 1.5511019928294 | erot = 2.05381225133935 | epot = -20.3970890782076 | etot = -16.7921748340389 -982000 ekin = 1.85559395816059 | erot = 1.96991369841494 | epot = -20.499354149896 | etot = -16.6738464933205 -983000 ekin = 2.75061857015335 | erot = 1.7944840218308 | epot = -20.5241519929378 | etot = -15.9790494009537 -984000 ekin = 3.65069712553538 | erot = 2.64237329124736 | epot = -20.6374699142712 | etot = -14.3443994974885 -985000 ekin = 2.95637321931061 | erot = 2.18846412126772 | epot = -20.8122975273334 | etot = -15.6674601867551 -986000 ekin = 2.87072902054599 | erot = 2.18810434250118 | epot = -20.9390290724606 | etot = -15.8801957094134 -987000 ekin = 3.37463328642758 | erot = 2.53713666674669 | epot = -21.0098323012659 | etot = -15.0980623480916 -988000 ekin = 3.45107854450337 | erot = 3.23625536313168 | epot = -21.0554260480417 | etot = -14.3680921404067 -989000 ekin = 2.83591404363755 | erot = 2.20564156324815 | epot = -21.19499265416 | etot = -16.1534370472743 -990000 ekin = 2.79864389348437 | erot = 1.8317842666354 | epot = -21.1880268304373 | etot = -16.5575986703175 -991000 ekin = 3.14781925181036 | erot = 3.20782471808911 | epot = -21.1115234865128 | etot = -14.7558795166133 -992000 ekin = 3.30033725309946 | erot = 2.62749912694386 | epot = -21.0030296251662 | etot = -15.0751932451229 -993000 ekin = 3.07374297249948 | erot = 2.22697230616356 | epot = -20.9385586572609 | etot = -15.6378433785979 -994000 ekin = 3.21461776403449 | erot = 2.80599707993707 | epot = -20.8790524582442 | etot = -14.8584376142726 -995000 ekin = 3.25071478747345 | erot = 1.73415439498321 | epot = -20.8037804714002 | etot = -15.8189112889435 -996000 ekin = 3.07999632962569 | erot = 3.18107550500823 | epot = -20.7805295335828 | etot = -14.5194576989488 -997000 ekin = 2.97118118001025 | erot = 3.14046656474894 | epot = -20.7334885248755 | etot = -14.6218407801163 -998000 ekin = 3.09169861594907 | erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887 -999000 ekin = 2.07498130576584 | erot = 2.75045972766921 | epot = -20.616091526295 | etot = -15.7906504928599 -1000000 ekin = 2.07851119592057 | erot = 2.11869313853035 | epot = -20.4539417072875 | etot = -16.2567373728365 - 1000000 0.092378275 -1.3359709 0.057599499 -1.1484644 2.8477973e-05 -Loop time of 36.5086 on 1 procs for 1000000 steps with 16 atoms - -Performance: 23665.686 tau/day, 27390.840 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 26.481 | 26.481 | 26.481 | 0.0 | 72.53 -Bond | 0.7951 | 0.7951 | 0.7951 | 0.0 | 2.18 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.16717 | 0.16717 | 0.16717 | 0.0 | 0.46 -Output | 1.1e-05 | 1.1e-05 | 1.1e-05 | 0.0 | 0.00 -Modify | 8.7926 | 8.7926 | 8.7926 | 0.0 | 24.08 -Other | | 0.273 | | | 0.75 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 102 ave 102 max 102 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 102 -Ave neighs/atom = 6.375 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:36 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.4 deleted file mode 100644 index 730853a0da..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.07Aug19.duplex2.g++.4 +++ /dev/null @@ -1,1168 +0,0 @@ -LAMMPS (7 Aug 2019) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.000184 secs - read_data CPU = 0.003429 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.956 - ghost atom cutoff = 1.956 - binsize = 0.978, bins = 41 41 41 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -WARNING: Communication cutoff 1.956 is shorter than a bond length based estimate of 2.12875. This may lead to errors. (../comm.cpp:685) -Per MPI rank memory allocation (min/avg/max) = 7.455 | 7.637 | 7.819 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 -1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 -2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504 -3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198 -4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505 -5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 -6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 -7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 -8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614 -9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 -10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463 -11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202 -12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194 -13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949 -14000 ekin = 1.90680463918722 | erot = 2.12745987027399 | epot = -23.7545354032947 | etot = -19.7202708938335 -15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 -16000 ekin = 2.7510166356243 | erot = 1.18896277635344 | epot = -23.5745121257654 | etot = -19.6345327137876 -17000 ekin = 2.44090826892662 | erot = 2.38166706806441 | epot = -23.5888433865641 | etot = -18.766268049573 -18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 -19000 ekin = 2.19378610033861 | erot = 2.45183819484609 | epot = -23.5449084745393 | etot = -18.8992841793546 -20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056893 | etot = -19.6864422053173 -21000 ekin = 2.27781532351243 | erot = 2.76369118136086 | epot = -23.5986545956161 | etot = -18.5571480907428 -22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449207 -23000 ekin = 1.99952884103097 | erot = 2.28032953163857 | epot = -23.4448504933921 | etot = -19.1649921207226 -24000 ekin = 2.19993258930349 | erot = 2.97916455146848 | epot = -23.365299008021 | etot = -18.1862018672491 -25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 -26000 ekin = 1.99390998801617 | erot = 2.79250495479074 | epot = -23.1859723519608 | etot = -18.3995574091539 -27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421 -28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913 -29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138 -30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198 -31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782 -32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051 -33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434 -34000 ekin = 2.28023843988047 | erot = 3.11357086039974 | epot = -23.0617618407572 | etot = -17.667952540477 -35000 ekin = 2.88795920533174 | erot = 1.81662227096289 | epot = -23.1342233361349 | etot = -18.4296418598403 -36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 -37000 ekin = 2.22699211630433 | erot = 1.73889017332475 | epot = -23.2291614908027 | etot = -19.2632792011737 -38000 ekin = 2.13593461964592 | erot = 3.07590136326315 | epot = -23.1607724763685 | etot = -17.9489364934594 -39000 ekin = 2.08839393640823 | erot = 2.80471150509566 | epot = -23.1352878747759 | etot = -18.242182433272 -40000 ekin = 2.94982054413846 | erot = 2.19484102372241 | epot = -23.1842229043853 | etot = -18.0395613365244 -41000 ekin = 2.47855373480179 | erot = 3.46795094832272 | epot = -23.1698888629099 | etot = -17.2233841797854 -42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 -43000 ekin = 2.16695829201326 | erot = 2.67063324875935 | epot = -22.9841690345739 | etot = -18.1465774938013 -44000 ekin = 2.3251045436594 | erot = 3.31069456451415 | epot = -22.9099977707014 | etot = -17.2741986625279 -45000 ekin = 1.8593572517472 | erot = 3.48256913429864 | epot = -22.7853293556222 | etot = -17.4434029695763 -46000 ekin = 2.59906260222481 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 -47000 ekin = 1.90419350976819 | erot = 3.39352467596445 | epot = -22.5624536061979 | etot = -17.2647354204652 -48000 ekin = 2.46191536162942 | erot = 2.50024189038397 | epot = -22.5888330081063 | etot = -17.6266757560929 -49000 ekin = 3.18008619674969 | erot = 2.18329398142911 | epot = -22.6110647388652 | etot = -17.2476845606864 -50000 ekin = 2.92380640638812 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295054 -51000 ekin = 2.8672950322524 | erot = 2.67529217516736 | epot = -22.6748886664557 | etot = -17.132301459036 -52000 ekin = 2.30283827457733 | erot = 1.82645474029551 | epot = -22.6607030819086 | etot = -18.5314100670358 -53000 ekin = 3.18697616339314 | erot = 1.6721126504968 | epot = -22.7158951183044 | etot = -17.8568063044145 -54000 ekin = 2.63274995193147 | erot = 1.96664130685842 | epot = -22.7877787224364 | etot = -18.1883874636465 -55000 ekin = 3.18311630681889 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 -56000 ekin = 2.55275960671528 | erot = 3.05720384772626 | epot = -22.8187750450683 | etot = -17.2088115906267 -57000 ekin = 2.43682051944964 | erot = 3.45782031837858 | epot = -22.7770565571277 | etot = -16.8824157192995 -58000 ekin = 1.93888380963701 | erot = 2.51321017005837 | epot = -22.7135987564736 | etot = -18.2615047767782 -59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 -60000 ekin = 2.80661395039301 | erot = 2.89055248290058 | epot = -22.5801959967487 | etot = -16.8830295634551 -61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677 -62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319 -63000 ekin = 2.65627195091607 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 -64000 ekin = 2.12379240032878 | erot = 2.79203441675509 | epot = -22.3495990435982 | etot = -17.4337722265143 -65000 ekin = 1.86782238979936 | erot = 2.70277079938777 | epot = -22.3710220966341 | etot = -17.8004289074469 -66000 ekin = 2.74983103317414 | erot = 1.93532287297332 | epot = -22.3642892005434 | etot = -17.679135294396 -67000 ekin = 2.51092055125345 | erot = 2.46618624666166 | epot = -22.3997780561407 | etot = -17.4226712582256 -68000 ekin = 2.95469759114171 | erot = 1.97026833535318 | epot = -22.465077041847 | etot = -17.5401111153521 -69000 ekin = 2.60179538487172 | erot = 2.27022574694886 | epot = -22.4013876082185 | etot = -17.529366476398 -70000 ekin = 2.38624525335422 | erot = 2.82124637267727 | epot = -22.3329612644328 | etot = -17.1254696384013 -71000 ekin = 2.6264191985346 | erot = 2.8933242992384 | epot = -22.3324946257813 | etot = -16.8127511280083 -72000 ekin = 2.93199679301318 | erot = 2.83600213853039 | epot = -22.4418753486332 | etot = -16.6738764170896 -73000 ekin = 2.20521324648382 | erot = 3.05063841714452 | epot = -22.5078076718832 | etot = -17.2519560082549 -74000 ekin = 2.16594519672766 | erot = 2.82993872672919 | epot = -22.5187768617569 | etot = -17.5228929383001 -75000 ekin = 1.52753824412461 | erot = 1.91758574309004 | epot = -22.6434864113427 | etot = -19.198362424128 -76000 ekin = 1.89477517532867 | erot = 2.83145375092216 | epot = -22.7507099037207 | etot = -18.0244809774698 -77000 ekin = 2.84722966394523 | erot = 3.20523918524772 | epot = -22.8263123696514 | etot = -16.7738435204584 -78000 ekin = 2.44900478430451 | erot = 2.80964787966681 | epot = -22.811923730311 | etot = -17.5532710663397 -79000 ekin = 2.16549328835507 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 -80000 ekin = 2.38929173610466 | erot = 2.5835599737549 | epot = -22.7453472674482 | etot = -17.7724955575887 -81000 ekin = 2.74182188149 | erot = 1.92580771183152 | epot = -22.6872721828912 | etot = -18.0196425895697 -82000 ekin = 1.90254633515813 | erot = 1.70958501101744 | epot = -22.5904815431895 | etot = -18.9783501970139 -83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292 -84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674 -85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645 -86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608 -87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556766 | etot = -18.3295663221553 -88000 ekin = 1.7511616822056 | erot = 2.36434608342923 | epot = -22.4232555875235 | etot = -18.3077478218887 -89000 ekin = 1.85498863251071 | erot = 3.29466014836524 | epot = -22.4615925106509 | etot = -17.3119437297749 -90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 -91000 ekin = 2.40026068010467 | erot = 3.13124542611032 | epot = -22.5445138059197 | etot = -17.0130076997047 -92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756694 -93000 ekin = 3.04452081584098 | erot = 3.02893158250343 | epot = -22.4857514998612 | etot = -16.4122991015168 -94000 ekin = 3.21054020599498 | erot = 1.87554208928456 | epot = -22.58235617796 | etot = -17.4962738826805 -95000 ekin = 3.49164555041805 | erot = 2.891072597541 | epot = -22.651746211573 | etot = -16.269028063614 -96000 ekin = 2.89611459837769 | erot = 2.3840369162805 | epot = -22.6376886129393 | etot = -17.3575370982811 -97000 ekin = 1.94001816357314 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 -98000 ekin = 2.21812472183551 | erot = 3.66512951907027 | epot = -22.540020786367 | etot = -16.6567665454612 -99000 ekin = 1.96304801418099 | erot = 2.78092002528642 | epot = -22.4500077741119 | etot = -17.7060397346445 -100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.380628502186 | etot = -17.9382918965629 -101000 ekin = 2.13576431486591 | erot = 2.39189697670581 | epot = -22.3671198416411 | etot = -17.8394585500694 -102000 ekin = 1.54265458925823 | erot = 2.31301627489862 | epot = -22.3596033820569 | etot = -18.5039325179 -103000 ekin = 1.6493299781162 | erot = 2.8270014677761 | epot = -22.4044472055819 | etot = -17.9281157596896 -104000 ekin = 1.88425130865015 | erot = 3.36695629589131 | epot = -22.4614117565727 | etot = -17.2102041520312 -105000 ekin = 2.0873628063424 | erot = 1.99902589912496 | epot = -22.4857870795246 | etot = -18.3993983740573 -106000 ekin = 2.85192200005482 | erot = 1.96124421177816 | epot = -22.4885148263279 | etot = -17.6753486144949 -107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 -108000 ekin = 2.43341212242249 | erot = 1.71014523953267 | epot = -22.4750159709764 | etot = -18.3314586090212 -109000 ekin = 2.3240302459673 | erot = 2.92730273400666 | epot = -22.454444740465 | etot = -17.203111760491 -110000 ekin = 2.75939007795593 | erot = 2.37261248457831 | epot = -22.4066316113364 | etot = -17.2746290488021 -111000 ekin = 2.30202775259985 | erot = 2.09098171366695 | epot = -22.340628179725 | etot = -17.9476187134582 -112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 -113000 ekin = 2.80286812020301 | erot = 1.68317583122193 | epot = -22.1739192926258 | etot = -17.6878753412008 -114000 ekin = 3.41134331362354 | erot = 2.66279011393035 | epot = -22.2993892060878 | etot = -16.225255778534 -115000 ekin = 3.04096848543599 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 -116000 ekin = 3.18249263106367 | erot = 3.2187278057963 | epot = -22.376612031037 | etot = -15.975391594177 -117000 ekin = 3.04033644338919 | erot = 2.41632774149289 | epot = -22.3406101341932 | etot = -16.8839459493112 -118000 ekin = 3.22976632794611 | erot = 1.46870208555872 | epot = -22.262910646297 | etot = -17.5644422327922 -119000 ekin = 2.35815331598994 | erot = 3.0746467591689 | epot = -22.21629705762 | etot = -16.7834969824611 -120000 ekin = 1.93901604028919 | erot = 2.21087803685819 | epot = -22.1596747789505 | etot = -18.0097807018031 -121000 ekin = 1.9479198834689 | erot = 3.06697908719323 | epot = -22.1473490758083 | etot = -17.1324501051462 -122000 ekin = 1.69642311218451 | erot = 1.71065948591523 | epot = -22.235021693017 | etot = -18.8279390949172 -123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 -124000 ekin = 2.74229806685693 | erot = 1.94346011848798 | epot = -22.3376426377462 | etot = -17.6518844524013 -125000 ekin = 2.7762803161376 | erot = 1.95737420539166 | epot = -22.3561899601979 | etot = -17.6225354386687 -126000 ekin = 2.05898577806786 | erot = 1.47493157618748 | epot = -22.3918669376121 | etot = -18.8579495833568 -127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304 -128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694 -129000 ekin = 2.51771860981078 | erot = 2.38745668871878 | epot = -22.3622404512641 | etot = -17.4570651527345 -130000 ekin = 1.60778116741171 | erot = 2.81983062254804 | epot = -22.3043401463427 | etot = -17.8767283563829 -131000 ekin = 2.27966529707091 | erot = 2.29465997580787 | epot = -22.1860056729234 | etot = -17.6116804000446 -132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829513 | etot = -16.8070866223112 -133000 ekin = 2.00184520718143 | erot = 2.13597622566091 | epot = -22.0860804435183 | etot = -17.948259010676 -134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 -135000 ekin = 1.7899169229158 | erot = 2.40585579784187 | epot = -22.0564792277569 | etot = -17.8607065069993 -136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751456 | etot = -18.2917007283574 -137000 ekin = 2.36475220491125 | erot = 1.9307510547685 | epot = -22.101884847306 | etot = -17.8063815876263 -138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.1589207193491 | etot = -17.6201603494126 -139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145626 | etot = -16.84128897909 -140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794808 | etot = -17.1453633662654 -141000 ekin = 1.8939664036255 | erot = 3.12730191483889 | epot = -22.6943708703896 | etot = -17.6731025519252 -142000 ekin = 2.48698722341786 | erot = 2.50204475841096 | epot = -22.8022645411413 | etot = -17.8132325593125 -143000 ekin = 2.39031114354902 | erot = 2.72027514737476 | epot = -22.7789363640122 | etot = -17.6683500730884 -144000 ekin = 1.93009742932804 | erot = 2.68112648713777 | epot = -22.6600942975093 | etot = -18.0488703810435 -145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640414 -146000 ekin = 2.4125202126428 | erot = 2.08569022934172 | epot = -22.5607640770181 | etot = -18.0625536350336 -147000 ekin = 1.44642974398304 | erot = 1.86921415702346 | epot = -22.4437745695726 | etot = -19.1281306685661 -148000 ekin = 1.94224767107088 | erot = 2.57935525538891 | epot = -22.4110987100047 | etot = -17.8894957835449 -149000 ekin = 2.03195649040454 | erot = 3.31786202502785 | epot = -22.312227106758 | etot = -16.9624085913257 -150000 ekin = 2.47792894576432 | erot = 2.68612874200304 | epot = -22.1392843642773 | etot = -16.97522667651 -151000 ekin = 2.75692645092955 | erot = 1.8812256584813 | epot = -21.9329416416723 | etot = -17.2947895322614 -152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.7450724909841 | etot = -17.1885317140438 -153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 -154000 ekin = 2.31433640945477 | erot = 2.19304386678895 | epot = -21.5946356595637 | etot = -17.08725538332 -155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409437 | etot = -17.072809542134 -156000 ekin = 2.69151609119638 | erot = 2.25048211983204 | epot = -21.7610571974251 | etot = -16.8190589863967 -157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797743 | etot = -15.1756869604107 -158000 ekin = 2.88173407476086 | erot = 2.69702262693025 | epot = -21.8854957137509 | etot = -16.3067390120598 -159000 ekin = 3.15173323195918 | erot = 2.6174347371013 | epot = -21.8245251626835 | etot = -16.055357193623 -160000 ekin = 2.54983562435716 | erot = 3.26037467643909 | epot = -21.8527884226329 | etot = -16.0425781218367 -161000 ekin = 2.47569624391789 | erot = 2.4441841652721 | epot = -21.7973550812187 | etot = -16.8774746720287 -162000 ekin = 2.94228722137381 | erot = 2.59784970938384 | epot = -21.7813251561029 | etot = -16.2411882253452 -163000 ekin = 3.25812805712344 | erot = 2.25239331007842 | epot = -21.8200893075211 | etot = -16.3095679403192 -164000 ekin = 3.52786799143084 | erot = 2.22392713421412 | epot = -21.7646946348872 | etot = -16.0128995092423 -165000 ekin = 2.47839548873418 | erot = 2.58744140761169 | epot = -21.6790952945041 | etot = -16.6132583981583 -166000 ekin = 2.14435847552792 | erot = 3.04732688845808 | epot = -21.6219995979977 | etot = -16.4303142340117 -167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 -168000 ekin = 1.74464407802389 | erot = 2.78052653338966 | epot = -21.4288999288375 | etot = -16.903729317424 -169000 ekin = 1.8068912909333 | erot = 2.46391033708928 | epot = -21.4128285618694 | etot = -17.1420269338468 -170000 ekin = 1.69498145941511 | erot = 2.88911238881156 | epot = -21.4319269866204 | etot = -16.8478331383937 -171000 ekin = 2.15326316196646 | erot = 1.6134654780187 | epot = -21.2861470779284 | etot = -17.5194184379432 -172000 ekin = 1.67904916339532 | erot = 2.36509147316374 | epot = -21.1250864759441 | etot = -17.080945839385 -173000 ekin = 2.05349972960735 | erot = 2.18864665107749 | epot = -21.0744450592631 | etot = -16.8322986785783 -174000 ekin = 2.49402795941962 | erot = 3.1039231700088 | epot = -20.9332609664625 | etot = -15.335309837034 -175000 ekin = 2.60611029063986 | erot = 2.90993176119179 | epot = -20.8533230180669 | etot = -15.3372809662352 -176000 ekin = 2.14535974511638 | erot = 2.6771051102154 | epot = -20.8508037764829 | etot = -16.0283389211512 -177000 ekin = 2.82654664242577 | erot = 2.8064781965732 | epot = -20.9303681620826 | etot = -15.2973433230837 -178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 -179000 ekin = 2.33834827123179 | erot = 2.84870047825868 | epot = -21.1082901606944 | etot = -15.9212414112039 -180000 ekin = 2.39362550925046 | erot = 2.94575326168225 | epot = -21.1089731290028 | etot = -15.7695943580701 -181000 ekin = 2.78703231260152 | erot = 3.29998898392533 | epot = -21.0761138110654 | etot = -14.9890925145385 -182000 ekin = 3.023383912392 | erot = 2.3253310746288 | epot = -21.0444377426861 | etot = -15.6957227556653 -183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 -184000 ekin = 2.56448211253962 | erot = 2.77267067014069 | epot = -20.6657911214549 | etot = -15.3286383387746 -185000 ekin = 2.16427057092672 | erot = 1.95880146934287 | epot = -20.5647658775173 | etot = -16.4416938372477 -186000 ekin = 2.06536030915311 | erot = 3.1459346313777 | epot = -20.4537584304771 | etot = -15.2424634899463 -187000 ekin = 2.43846121057803 | erot = 1.93593042270706 | epot = -20.4775765627296 | etot = -16.1031849294445 -188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 -189000 ekin = 1.67206333515897 | erot = 3.05807378739725 | epot = -20.6184572736204 | etot = -15.8883201510642 -190000 ekin = 1.96995062226967 | erot = 2.943019674394 | epot = -20.6150380630742 | etot = -15.7020677664105 -191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708366 -192000 ekin = 3.58105122568799 | erot = 2.89866835149673 | epot = -20.5550364560059 | etot = -14.0753168788212 -193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 -194000 ekin = 2.65963556416735 | erot = 2.28486501061266 | epot = -20.4488832942326 | etot = -15.5043827194525 -195000 ekin = 1.85289053427901 | erot = 2.65318671222086 | epot = -20.3816844231207 | etot = -15.8756071766209 -196000 ekin = 2.28257181147918 | erot = 2.31175601065464 | epot = -20.4051132325268 | etot = -15.810785410393 -197000 ekin = 2.49770460330585 | erot = 2.55587879440512 | epot = -20.4716020539923 | etot = -15.4180186562813 -198000 ekin = 2.01700960777428 | erot = 1.51922008609382 | epot = -20.4907970823155 | etot = -16.9545673884474 -199000 ekin = 1.50027537520987 | erot = 2.19604462463445 | epot = -20.5138434458212 | etot = -16.8175234459769 -200000 ekin = 1.64850512926723 | erot = 2.45966335482571 | epot = -20.4934420686449 | etot = -16.385273584552 -201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 -202000 ekin = 2.30895175475241 | erot = 2.55653293887659 | epot = -20.6262537118088 | etot = -15.7607690181798 -203000 ekin = 1.64768887888552 | erot = 2.11556417528284 | epot = -20.6617888215465 | etot = -16.8985357673782 -204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556681 | etot = -16.7035380860975 -205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806697 -206000 ekin = 2.56613069661945 | erot = 2.2162424422446 | epot = -21.0621833598182 | etot = -16.2798102209542 -207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430866 | etot = -15.2672180660384 -208000 ekin = 2.54208934028226 | erot = 2.22605232144503 | epot = -21.3476404533667 | etot = -16.5794987916394 -209000 ekin = 3.84151461096732 | erot = 2.16534559513904 | epot = -21.4932373455843 | etot = -15.486377139478 -210000 ekin = 3.06873591712904 | erot = 2.24760815652572 | epot = -21.6427793540355 | etot = -16.3264352803807 -211000 ekin = 1.64176280869923 | erot = 2.17721976802013 | epot = -21.8130439048271 | etot = -17.9940613281078 -212000 ekin = 2.5985934050661 | erot = 2.41520703335867 | epot = -21.9964648294562 | etot = -16.9826643910315 -213000 ekin = 2.51136104390039 | erot = 1.99503544560739 | epot = -22.161492842604 | etot = -17.6550963530962 -214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 -215000 ekin = 2.53408528186206 | erot = 1.84963848601796 | epot = -22.1148567901871 | etot = -17.7311330223071 -216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469 -217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455 -218000 ekin = 2.43936294263937 | erot = 2.41974828067302 | epot = -22.2447049583244 | etot = -17.385593735012 -219000 ekin = 2.30221269367205 | erot = 2.65120674162377 | epot = -22.2807164841742 | etot = -17.3272970488784 -220000 ekin = 1.70065256620687 | erot = 2.34758543213917 | epot = -22.2809933538228 | etot = -18.2327553554767 -221000 ekin = 2.09298237125575 | erot = 2.4788648159591 | epot = -22.267957001012 | etot = -17.6961098137972 -222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659 -223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791 -224000 ekin = 2.59583657132575 | erot = 2.93869915115498 | epot = -22.1425986650605 | etot = -16.6080629425798 -225000 ekin = 3.29351563254165 | erot = 2.84339535814139 | epot = -22.12757310355 | etot = -15.990662112867 -226000 ekin = 3.03135339447922 | erot = 2.08293143143603 | epot = -22.15283624886 | etot = -17.0385514229448 -227000 ekin = 2.50176282992082 | erot = 3.15084128846394 | epot = -22.2250438959745 | etot = -16.5724397775897 -228000 ekin = 2.32013498351673 | erot = 2.67554406359434 | epot = -22.3177515383564 | etot = -17.3220724912453 -229000 ekin = 2.89545450975318 | erot = 2.90735055857064 | epot = -22.4361496683347 | etot = -16.6333446000109 -230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 -231000 ekin = 2.0778632375453 | erot = 3.1067397369644 | epot = -22.5896609633152 | etot = -17.4050579888055 -232000 ekin = 2.1202374109541 | erot = 1.98747810033065 | epot = -22.5738924334392 | etot = -18.4661769221544 -233000 ekin = 2.33571877855589 | erot = 2.83585090202734 | epot = -22.5402065195541 | etot = -17.3686368389708 -234000 ekin = 2.10578223747154 | erot = 2.07381218733635 | epot = -22.5507693150832 | etot = -18.3711748902754 -235000 ekin = 2.44321041214394 | erot = 2.80846352304316 | epot = -22.5606929563186 | etot = -17.3090190211315 -236000 ekin = 2.93630791731799 | erot = 3.06315918531728 | epot = -22.4860653874721 | etot = -16.4865982848368 -237000 ekin = 3.21264879506079 | erot = 3.26866508478298 | epot = -22.3683553437861 | etot = -15.8870414639423 -238000 ekin = 2.46595539123277 | erot = 2.32502019506662 | epot = -22.3144456769666 | etot = -17.5234700906672 -239000 ekin = 2.10325864915823 | erot = 2.47631139904042 | epot = -22.301139292181 | etot = -17.7215692439824 -240000 ekin = 1.77270999777839 | erot = 2.60141429112663 | epot = -22.2344206081543 | etot = -17.8602963192493 -241000 ekin = 1.94952922244078 | erot = 1.39715216866763 | epot = -22.2207225048761 | etot = -18.8740411137677 -242000 ekin = 3.05687991591411 | erot = 2.00862394928705 | epot = -22.2213200390943 | etot = -17.1558161738932 -243000 ekin = 2.86735711945299 | erot = 1.7994811867468 | epot = -22.2697610280427 | etot = -17.6029227218429 -244000 ekin = 2.00525854269389 | erot = 2.36445341214556 | epot = -22.2726788994494 | etot = -17.90296694461 -245000 ekin = 2.28011102404838 | erot = 2.787005205328 | epot = -22.2995433574618 | etot = -17.2324271280854 -246000 ekin = 2.06819738789813 | erot = 2.24624952782284 | epot = -22.2551680110137 | etot = -17.9407210952928 -247000 ekin = 1.69964711256213 | erot = 3.22260619239826 | epot = -22.1916408256116 | etot = -17.2693875206512 -248000 ekin = 1.92997585194759 | erot = 3.61155944514366 | epot = -22.0096484177852 | etot = -16.468113120694 -249000 ekin = 2.16278530892653 | erot = 3.27771891456707 | epot = -21.8856058980726 | etot = -16.445101674579 -250000 ekin = 2.32204054211025 | erot = 2.46317574116849 | epot = -21.8028762710591 | etot = -17.0176599877804 -251000 ekin = 1.23768964067255 | erot = 2.241505337621 | epot = -21.7630657074039 | etot = -18.2838707291104 -252000 ekin = 1.79818833522214 | erot = 2.12556386664128 | epot = -21.7586349357284 | etot = -17.834882733865 -253000 ekin = 2.12809689846393 | erot = 2.59685639208403 | epot = -21.7226495687757 | etot = -16.9976962782278 -254000 ekin = 2.46813261968533 | erot = 2.00391812662871 | epot = -21.7113918037362 | etot = -17.2393410574221 -255000 ekin = 2.31566729087291 | erot = 2.03619058028117 | epot = -21.7265453183256 | etot = -17.3746874471715 -256000 ekin = 2.87223929491326 | erot = 2.61790933826622 | epot = -21.659332511914 | etot = -16.1691838787345 -257000 ekin = 2.85756762932926 | erot = 2.08174673916199 | epot = -21.6161821054731 | etot = -16.6768677369818 -258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706726 | etot = -17.124651709371 -259000 ekin = 2.23305784057759 | erot = 2.88843859953736 | epot = -21.5040039667854 | etot = -16.3825075266705 -260000 ekin = 2.49862397932476 | erot = 2.3833688584839 | epot = -21.488210637319 | etot = -16.6062177995103 -261000 ekin = 2.09280296934734 | erot = 2.39632540029206 | epot = -21.4325331777953 | etot = -16.9434048081559 -262000 ekin = 2.33576913564289 | erot = 2.67273419354396 | epot = -21.3832241450035 | etot = -16.3747208158166 -263000 ekin = 2.20536189489354 | erot = 2.71530627040564 | epot = -21.4329409070981 | etot = -16.5122727417989 -264000 ekin = 2.2858247573423 | erot = 2.76839346219662 | epot = -21.3931084431599 | etot = -16.338890223621 -265000 ekin = 1.70928536820409 | erot = 1.79395423442895 | epot = -21.2682341921474 | etot = -17.7649945895143 -266000 ekin = 2.48721735474525 | erot = 2.08745460533225 | epot = -21.1746995817337 | etot = -16.6000276216562 -267000 ekin = 2.69283567987773 | erot = 2.10301910407212 | epot = -21.1705161290062 | etot = -16.3746613450563 -268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.1647521126509 | etot = -15.3552039188565 -269000 ekin = 3.50713810468527 | erot = 2.35763817348002 | epot = -21.1537110688983 | etot = -15.288934790733 -270000 ekin = 3.50686942248863 | erot = 1.86462765875889 | epot = -21.1925508822801 | etot = -15.8210538010326 -271000 ekin = 3.57026082273992 | erot = 2.08172467795388 | epot = -21.277581718294 | etot = -15.6255962176003 -272000 ekin = 2.4484752533773 | erot = 3.08466485039763 | epot = -21.3619851902072 | etot = -15.8288450864322 -273000 ekin = 2.39748176307242 | erot = 3.1335505044672 | epot = -21.4386234252579 | etot = -15.9075911577183 -274000 ekin = 2.48208144431864 | erot = 2.00552494041966 | epot = -21.4476232953882 | etot = -16.9600169106499 -275000 ekin = 2.4872108114937 | erot = 3.05413598233607 | epot = -21.4713984309062 | etot = -15.9300516370765 -276000 ekin = 2.82709589676966 | erot = 2.88384306577857 | epot = -21.443459011816 | etot = -15.7325200492678 -277000 ekin = 2.23479555963312 | erot = 2.20310851955639 | epot = -21.3883073251199 | etot = -16.9504032459304 -278000 ekin = 2.81418916407429 | erot = 3.24537052192614 | epot = -21.3155364074003 | etot = -15.2559767213999 -279000 ekin = 2.57366525203698 | erot = 1.81705578305929 | epot = -21.2862101233851 | etot = -16.8954890882888 -280000 ekin = 2.41063464320149 | erot = 1.76282693004732 | epot = -21.254962528096 | etot = -17.0815009548472 -281000 ekin = 2.58126226070487 | erot = 2.29258221702168 | epot = -21.306394928225 | etot = -16.4325504504985 -282000 ekin = 3.02016903398222 | erot = 2.4309452389034 | epot = -21.4340900724633 | etot = -15.9829757995777 -283000 ekin = 2.5926914979033 | erot = 2.11330689541034 | epot = -21.6296517079942 | etot = -16.9236533146805 -284000 ekin = 2.51704243107537 | erot = 3.13156683036759 | epot = -21.7452694753527 | etot = -16.0966602139097 -285000 ekin = 2.4236537221525 | erot = 1.77228258125505 | epot = -21.8557019037769 | etot = -17.6597656003694 -286000 ekin = 1.94467195521662 | erot = 2.03660974116722 | epot = -21.901435736722 | etot = -17.9201540403382 -287000 ekin = 2.56319670376176 | erot = 2.60867050510154 | epot = -21.9067509934901 | etot = -16.7348837846268 -288000 ekin = 2.19574207425736 | erot = 1.69805542160022 | epot = -21.8143855675961 | etot = -17.9205880717385 -289000 ekin = 2.35326278833023 | erot = 1.65840109676148 | epot = -21.6976038565285 | etot = -17.6859399714368 -290000 ekin = 2.35194561775041 | erot = 1.99444238353745 | epot = -21.6551012116075 | etot = -17.3087132103196 -291000 ekin = 1.48585281531713 | erot = 2.66475825861556 | epot = -21.56036793472 | etot = -17.4097568607873 -292000 ekin = 2.1073994475645 | erot = 2.42809824662638 | epot = -21.4451596117638 | etot = -16.9096619175729 -293000 ekin = 2.11618090223715 | erot = 1.86694554151196 | epot = -21.3593625692768 | etot = -17.3762361255277 -294000 ekin = 2.06078090566327 | erot = 2.13941873359473 | epot = -21.232623310094 | etot = -17.032423670836 -295000 ekin = 2.11467178034796 | erot = 2.32673436675183 | epot = -21.1123588667461 | etot = -16.6709527196463 -296000 ekin = 1.53087058859334 | erot = 2.94008409149154 | epot = -21.2112197533848 | etot = -16.7402650732999 -297000 ekin = 2.52732986791201 | erot = 2.18380855337859 | epot = -21.1955190508786 | etot = -16.484380629588 -298000 ekin = 1.89033945823201 | erot = 2.02521913176003 | epot = -21.2593750718295 | etot = -17.3438164818375 -299000 ekin = 1.87142873048437 | erot = 1.6640456322155 | epot = -21.2919162310488 | etot = -17.7564418683489 -300000 ekin = 2.23872615546785 | erot = 1.50807257618898 | epot = -21.3339204593826 | etot = -17.5871217277257 -301000 ekin = 1.99965506724556 | erot = 2.00145094516845 | epot = -21.4707589194324 | etot = -17.4696529070184 -302000 ekin = 1.76370349732521 | erot = 2.2378770890149 | epot = -21.5675275978257 | etot = -17.5659470114856 -303000 ekin = 2.69610887251788 | erot = 1.69957221429742 | epot = -21.5563765448091 | etot = -17.1606954579938 -304000 ekin = 2.55447143501921 | erot = 2.02060813090351 | epot = -21.5692327321341 | etot = -16.9941531662114 -305000 ekin = 2.38230604232715 | erot = 2.31489374428117 | epot = -21.5335950166329 | etot = -16.8363952300246 -306000 ekin = 2.07785475765117 | erot = 2.45230660685968 | epot = -21.4550895345846 | etot = -16.9249281700738 -307000 ekin = 3.17130424567277 | erot = 3.29574614566804 | epot = -21.4151535289883 | etot = -14.9481031376475 -308000 ekin = 3.40959217051674 | erot = 2.68389483402971 | epot = -21.4778643688409 | etot = -15.3843773642944 -309000 ekin = 2.36068264180093 | erot = 2.91715332823343 | epot = -21.5794336507741 | etot = -16.3015976807397 -310000 ekin = 2.49952357229221 | erot = 2.3602895089614 | epot = -21.5982142524176 | etot = -16.738401171164 -311000 ekin = 2.53288726180907 | erot = 2.29596940545853 | epot = -21.6418553661547 | etot = -16.8129986988871 -312000 ekin = 2.05123272208704 | erot = 2.92023923411836 | epot = -21.7377547517075 | etot = -16.7662827955021 -313000 ekin = 1.80834719374889 | erot = 2.29357283142128 | epot = -21.7993116362532 | etot = -17.697391611083 -314000 ekin = 2.30684015099018 | erot = 2.20859462712275 | epot = -21.8029398081388 | etot = -17.2875050300258 -315000 ekin = 1.86413924486173 | erot = 2.14748794238473 | epot = -21.8550418960799 | etot = -17.8434147088335 -316000 ekin = 2.20558056533516 | erot = 3.03447287931581 | epot = -21.8868412075708 | etot = -16.6467877629199 -317000 ekin = 2.4782093112548 | erot = 3.56870099099487 | epot = -21.9902146748518 | etot = -15.9433043726022 -318000 ekin = 2.36582343801679 | erot = 3.01887804681551 | epot = -22.1178732891163 | etot = -16.7331718042839 -319000 ekin = 2.40464629760758 | erot = 3.15910789488741 | epot = -22.2289401281564 | etot = -16.6651859356615 -320000 ekin = 1.80206494109346 | erot = 2.83527990295433 | epot = -22.3120263401861 | etot = -17.6746814961383 -321000 ekin = 2.91146951948762 | erot = 2.25772268449837 | epot = -22.3029455835946 | etot = -17.1337533796087 -322000 ekin = 2.8226351296685 | erot = 2.67950826833979 | epot = -22.3041650189947 | etot = -16.8020216209864 -323000 ekin = 2.067323568424 | erot = 2.31975284775299 | epot = -22.3338840353559 | etot = -17.9468076191789 -324000 ekin = 2.6012747278288 | erot = 2.58351861537749 | epot = -22.3215168526943 | etot = -17.1367235094881 -325000 ekin = 3.45560055552842 | erot = 2.50162515355503 | epot = -22.1825527777624 | etot = -16.2253270686789 -326000 ekin = 3.51422890604519 | erot = 2.8442606101801 | epot = -22.0201095272524 | etot = -15.6616200110271 -327000 ekin = 2.63551490316294 | erot = 2.20570805472232 | epot = -21.9384479867006 | etot = -17.0972250288154 -328000 ekin = 1.8043914440792 | erot = 2.37599512200969 | epot = -21.8619803976419 | etot = -17.681593831553 -329000 ekin = 2.15766181563134 | erot = 2.45286496267961 | epot = -21.8518523862111 | etot = -17.2413256079002 -330000 ekin = 1.8483425992464 | erot = 2.03367429366602 | epot = -21.7684095252419 | etot = -17.8863926323295 -331000 ekin = 2.3531484336258 | erot = 1.80165819621477 | epot = -21.7197009414848 | etot = -17.5648943116442 -332000 ekin = 1.67855936307207 | erot = 2.53341219651311 | epot = -21.733643435588 | etot = -17.5216718760028 -333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 -334000 ekin = 2.2655199008178 | erot = 2.62486254825417 | epot = -21.879497107847 | etot = -16.989114658775 -335000 ekin = 2.91208137486082 | erot = 3.11052870452009 | epot = -21.9161692767171 | etot = -15.8935591973362 -336000 ekin = 2.73132973682385 | erot = 2.56213100489405 | epot = -21.8312488568505 | etot = -16.5377881151326 -337000 ekin = 3.15411918141902 | erot = 3.875128198312 | epot = -21.9061152574783 | etot = -14.8768678777473 -338000 ekin = 2.33141760424507 | erot = 2.13211945089679 | epot = -21.913746111238 | etot = -17.4502090560961 -339000 ekin = 1.71915361945718 | erot = 2.31270220754042 | epot = -21.9042074773719 | etot = -17.8723516503743 -340000 ekin = 1.62199393011805 | erot = 3.16990972384469 | epot = -21.8898233676231 | etot = -17.0979197136604 -341000 ekin = 1.71588704296646 | erot = 3.17642860992462 | epot = -21.8345558128149 | etot = -16.9422401599238 -342000 ekin = 1.82178091247658 | erot = 2.58875985611025 | epot = -21.7161502950572 | etot = -17.3056095264704 -343000 ekin = 3.08559255942693 | erot = 2.94813449265469 | epot = -21.7030445300996 | etot = -15.669317478018 -344000 ekin = 2.95985387154984 | erot = 3.11547515850352 | epot = -21.681548329552 | etot = -15.6062192994986 -345000 ekin = 2.33428072266864 | erot = 2.8804443128302 | epot = -21.6567075042343 | etot = -16.4419824687354 -346000 ekin = 2.02077664062698 | erot = 3.45936833964706 | epot = -21.5877268821218 | etot = -16.1075819018477 -347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766054 | etot = -17.2098038205448 -348000 ekin = 2.79839267202794 | erot = 2.79408776517961 | epot = -21.4682057474677 | etot = -15.8757253102602 -349000 ekin = 2.33820470114615 | erot = 3.12966318670512 | epot = -21.5603039389198 | etot = -16.0924360510685 -350000 ekin = 2.22383234890832 | erot = 2.3888687038801 | epot = -21.5375784703117 | etot = -16.9248774175232 -351000 ekin = 2.33329735253339 | erot = 2.84447430695177 | epot = -21.5078106306152 | etot = -16.33003897113 -352000 ekin = 2.74923373919409 | erot = 2.76796181793622 | epot = -21.5537134920816 | etot = -16.0365179349513 -353000 ekin = 1.76111836153718 | erot = 2.12255592617517 | epot = -21.5037017999955 | etot = -17.6200275122832 -354000 ekin = 2.29967358188085 | erot = 2.37615363620183 | epot = -21.559257977819 | etot = -16.8834307597363 -355000 ekin = 2.32956787601564 | erot = 2.41406261152025 | epot = -21.5311925684016 | etot = -16.7875620808657 -356000 ekin = 2.99536507165416 | erot = 3.01337867890171 | epot = -21.461213826164 | etot = -15.4524700756081 -357000 ekin = 1.79487551861702 | erot = 2.1478177575683 | epot = -21.4425100027869 | etot = -17.4998167266015 -358000 ekin = 2.06856992699964 | erot = 1.91585051553708 | epot = -21.4597512525557 | etot = -17.475330810019 -359000 ekin = 2.03457633089973 | erot = 2.13725650388116 | epot = -21.4345843672419 | etot = -17.2627515324611 -360000 ekin = 2.64289898809605 | erot = 2.45722294398596 | epot = -21.3798303659972 | etot = -16.2797084339152 -361000 ekin = 2.44681633772951 | erot = 2.40323525392196 | epot = -21.4535746870957 | etot = -16.6035230954443 -362000 ekin = 2.27284400709389 | erot = 2.04866562998477 | epot = -21.4444048899961 | etot = -17.1228952529174 -363000 ekin = 3.23945885057604 | erot = 1.79247859381385 | epot = -21.4992698914106 | etot = -16.4673324470207 -364000 ekin = 3.01124200487832 | erot = 2.16495867321709 | epot = -21.5330648567406 | etot = -16.3568641786452 -365000 ekin = 2.51472285580871 | erot = 2.29864111879032 | epot = -21.6252096459668 | etot = -16.8118456713678 -366000 ekin = 2.59356655410024 | erot = 2.21031948632571 | epot = -21.6397726115723 | etot = -16.8358865711463 -367000 ekin = 2.23422490605625 | erot = 1.85375489374337 | epot = -21.7036464131406 | etot = -17.615666613341 -368000 ekin = 2.4774770785368 | erot = 2.36511710555107 | epot = -21.7442459693683 | etot = -16.9016517852804 -369000 ekin = 2.03854183495617 | erot = 2.80790943599038 | epot = -21.8295461127419 | etot = -16.9830948417954 -370000 ekin = 2.08495509326203 | erot = 2.15717784784086 | epot = -21.8579547558588 | etot = -17.6158218147559 -371000 ekin = 2.1649158804987 | erot = 2.10731342711639 | epot = -21.7507302872469 | etot = -17.4785009796318 -372000 ekin = 1.83416420958724 | erot = 1.90082367490456 | epot = -21.6784224725519 | etot = -17.9434345880601 -373000 ekin = 1.97176482573297 | erot = 1.7779600789095 | epot = -21.6393712386778 | etot = -17.8896463340353 -374000 ekin = 2.89940710658305 | erot = 1.91194262525378 | epot = -21.5337545453635 | etot = -16.7224048135267 -375000 ekin = 2.32339676163341 | erot = 1.92362318361284 | epot = -21.421709102519 | etot = -17.1746891572728 -376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856534 | etot = -16.4995557717021 -377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068232 | etot = -17.4368432104451 -378000 ekin = 2.38351514056703 | erot = 2.54156262207208 | epot = -21.3122380587448 | etot = -16.3871602961057 -379000 ekin = 2.08457212928957 | erot = 2.11819645676891 | epot = -21.2663127721437 | etot = -17.0635441860852 -380000 ekin = 2.62168026009058 | erot = 2.36576073073355 | epot = -21.2469701231191 | etot = -16.259529132295 -381000 ekin = 2.42554871977307 | erot = 2.21588725182519 | epot = -21.2594018196931 | etot = -16.6179658480948 -382000 ekin = 2.04454090532122 | erot = 3.35199327879854 | epot = -21.3507561156203 | etot = -15.9542219315006 -383000 ekin = 2.5775676978984 | erot = 1.58356833947096 | epot = -21.4206473136967 | etot = -17.2595112763273 -384000 ekin = 2.32411392435712 | erot = 2.07034159075991 | epot = -21.4254017003271 | etot = -17.0309461852101 -385000 ekin = 1.93815279071873 | erot = 3.2997037447625 | epot = -21.4993838182002 | etot = -16.2615272827189 -386000 ekin = 2.10645704249442 | erot = 2.94380940917573 | epot = -21.5050572923383 | etot = -16.4547908406681 -387000 ekin = 2.28625118399722 | erot = 2.40488022694899 | epot = -21.4350466670762 | etot = -16.74391525613 -388000 ekin = 2.84183807689895 | erot = 2.72440789072404 | epot = -21.448767296848 | etot = -15.882521329225 -389000 ekin = 3.39750799106376 | erot = 3.08194517695383 | epot = -21.6559630447603 | etot = -15.1765098767427 -390000 ekin = 2.82211920760118 | erot = 2.04880343622588 | epot = -21.7229608878358 | etot = -16.8520382440088 -391000 ekin = 2.25113345866118 | erot = 2.45876014532077 | epot = -21.7793475672487 | etot = -17.0694539632668 -392000 ekin = 2.6777973992177 | erot = 2.7527860471579 | epot = -21.9200377033298 | etot = -16.4894542569542 -393000 ekin = 2.07336639249412 | erot = 1.66102921524042 | epot = -22.0500496423093 | etot = -18.3156540345748 -394000 ekin = 2.1138614951422 | erot = 2.4065490584156 | epot = -22.0647062581752 | etot = -17.5442957046174 -395000 ekin = 2.46967791557608 | erot = 2.46187607744979 | epot = -22.0113006362931 | etot = -17.0797466432672 -396000 ekin = 3.17858061422169 | erot = 1.60030928107608 | epot = -21.9570022338792 | etot = -17.1781123385814 -397000 ekin = 2.37483507726777 | erot = 2.17387816921976 | epot = -21.8769234701934 | etot = -17.3282102237059 -398000 ekin = 2.29815779154461 | erot = 2.20148627030488 | epot = -21.8293641014529 | etot = -17.3297200396034 -399000 ekin = 2.66620669497936 | erot = 2.78316441348841 | epot = -21.7420307764657 | etot = -16.2926596679979 -400000 ekin = 1.8196142363994 | erot = 2.77573291920481 | epot = -21.7225828560707 | etot = -17.1272357004665 -401000 ekin = 2.39347596566752 | erot = 3.11237720134103 | epot = -21.763219812775 | etot = -16.2573666457665 -402000 ekin = 4.0137909252526 | erot = 3.58756310879366 | epot = -21.6952307126455 | etot = -14.0938766785993 -403000 ekin = 3.6423872335827 | erot = 3.44210139074532 | epot = -21.6932224157202 | etot = -14.6087337913922 -404000 ekin = 2.52116102522202 | erot = 2.99286839639892 | epot = -21.7395466120138 | etot = -16.2255171903929 -405000 ekin = 2.80514548558626 | erot = 3.09807228440151 | epot = -21.809681120553 | etot = -15.9064633505652 -406000 ekin = 2.32696376764902 | erot = 2.03572639782902 | epot = -21.9111381639248 | etot = -17.5484479984467 -407000 ekin = 2.33504128016394 | erot = 1.91320949168965 | epot = -21.9359478399847 | etot = -17.6876970681311 -408000 ekin = 1.90942025822264 | erot = 2.20375631379572 | epot = -21.9849314014527 | etot = -17.8717548294343 -409000 ekin = 1.98818542800297 | erot = 1.95540808206522 | epot = -22.03783497597 | etot = -18.0942414659018 -410000 ekin = 1.59823476401333 | erot = 1.9127296785249 | epot = -22.0830507565095 | etot = -18.5720863139713 -411000 ekin = 1.87320182179615 | erot = 2.46575148951074 | epot = -22.1911106440467 | etot = -17.8521573327398 -412000 ekin = 2.51909186028136 | erot = 2.65534868642726 | epot = -22.281680067606 | etot = -17.1072395208973 -413000 ekin = 2.80929435327118 | erot = 3.19888285052217 | epot = -22.190767996874 | etot = -16.1825907930807 -414000 ekin = 2.79014519733558 | erot = 2.72515195410933 | epot = -22.1448630242429 | etot = -16.629565872798 -415000 ekin = 2.4678901908732 | erot = 2.24891720770208 | epot = -22.1977268949424 | etot = -17.4809194963671 -416000 ekin = 3.30766536008867 | erot = 1.55878918639504 | epot = -22.1694878213559 | etot = -17.3030332748721 -417000 ekin = 3.95074944679109 | erot = 2.44780201516574 | epot = -22.1018895242094 | etot = -15.7033380622526 -418000 ekin = 2.77340936693416 | erot = 2.68993840817536 | epot = -21.977327562767 | etot = -16.5139797876575 -419000 ekin = 2.38275203991917 | erot = 2.97769109273479 | epot = -21.9010102007428 | etot = -16.5405670680889 -420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003165 | etot = -18.2537699150733 -421000 ekin = 1.35294173647286 | erot = 1.7746327595132 | epot = -21.8324727162454 | etot = -18.7048982202594 -422000 ekin = 1.39101035408782 | erot = 2.74626781088315 | epot = -21.892204423852 | etot = -17.7549262588811 -423000 ekin = 1.58313118355037 | erot = 3.07988587276088 | epot = -21.9303489156375 | etot = -17.2673318593263 -424000 ekin = 2.38308976422853 | erot = 2.02905632834229 | epot = -22.0003513420111 | etot = -17.5882052494403 -425000 ekin = 2.32292982636641 | erot = 2.54472792699358 | epot = -22.0461884305752 | etot = -17.1785306772153 -426000 ekin = 2.07274921207621 | erot = 3.12068562025983 | epot = -21.9899604929779 | etot = -16.7965256606418 -427000 ekin = 2.16499158921496 | erot = 2.43609860560844 | epot = -21.8837565028179 | etot = -17.2826663079945 -428000 ekin = 1.81001230881453 | erot = 1.65184910311941 | epot = -21.8651168729133 | etot = -18.4032554609794 -429000 ekin = 1.67080799563552 | erot = 2.55829004033941 | epot = -21.823203822061 | etot = -17.5941057860861 -430000 ekin = 2.68658781224627 | erot = 2.85919253371561 | epot = -21.8545360487503 | etot = -16.3087557027884 -431000 ekin = 2.77334901985549 | erot = 1.57746917070685 | epot = -21.8360353910943 | etot = -17.485217200532 -432000 ekin = 2.50244674166437 | erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148515 -433000 ekin = 1.85649371322474 | erot = 2.4917335891794 | epot = -21.7919912827364 | etot = -17.4437639803322 -434000 ekin = 2.89302367450635 | erot = 2.79890045602688 | epot = -21.923157505168 | etot = -16.2312333746347 -435000 ekin = 3.67647442700572 | erot = 1.38588132381275 | epot = -22.1019777057281 | etot = -17.0396219549096 -436000 ekin = 3.05510329104703 | erot = 2.00142902882896 | epot = -22.1034257027065 | etot = -17.0468933828305 -437000 ekin = 3.23341172893811 | erot = 1.78346855436478 | epot = -22.113702088725 | etot = -17.0968218054221 -438000 ekin = 2.86378458795303 | erot = 1.84588842157477 | epot = -22.072414124752 | etot = -17.3627411152242 -439000 ekin = 2.41407153953135 | erot = 2.70066632790347 | epot = -22.0535011599235 | etot = -16.9387632924887 -440000 ekin = 2.22110309163133 | erot = 3.01674685818988 | epot = -22.0773629228071 | etot = -16.8395129729859 -441000 ekin = 2.89520033479411 | erot = 2.87911130379517 | epot = -22.209849236351 | etot = -16.4355375977617 -442000 ekin = 2.05598301233623 | erot = 1.73562369066664 | epot = -22.2689079268811 | etot = -18.4773012238783 -443000 ekin = 1.86650631344268 | erot = 2.00816178040311 | epot = -22.3072964279924 | etot = -18.4326283341466 -444000 ekin = 2.06088560705619 | erot = 2.15265011198711 | epot = -22.3186686701218 | etot = -18.1051329510785 -445000 ekin = 2.10029110633058 | erot = 2.2800331405132 | epot = -22.3739249314238 | etot = -17.99360068458 -446000 ekin = 2.42121462246176 | erot = 2.8536509710476 | epot = -22.4030820729313 | etot = -17.128216479422 -447000 ekin = 2.19905370994783 | erot = 2.98216231903378 | epot = -22.4760062523441 | etot = -17.2947902233625 -448000 ekin = 2.35344530580996 | erot = 2.94496431571717 | epot = -22.4927466941726 | etot = -17.1943370726455 -449000 ekin = 2.39032460069844 | erot = 2.92889137252357 | epot = -22.5027878081879 | etot = -17.1835718349658 -450000 ekin = 1.87543018481826 | erot = 1.69603328668915 | epot = -22.4562462785527 | etot = -18.8847828070453 -451000 ekin = 2.01850498861611 | erot = 1.92812989993404 | epot = -22.4817672986218 | etot = -18.5351324100716 -452000 ekin = 1.36652609658347 | erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831017 -453000 ekin = 2.0599225820261 | erot = 2.56027964608567 | epot = -22.2765869721545 | etot = -17.6563847440427 -454000 ekin = 1.47421749728914 | erot = 2.19120144206329 | epot = -22.1381671023588 | etot = -18.4727481630063 -455000 ekin = 1.65550022307771 | erot = 2.72165814308167 | epot = -21.9904394751434 | etot = -17.613281108984 -456000 ekin = 2.34827062603187 | erot = 2.00722438151078 | epot = -21.9105114729144 | etot = -17.5550164653718 -457000 ekin = 2.01338249991754 | erot = 2.37170378033693 | epot = -21.8819790372449 | etot = -17.4968927569904 -458000 ekin = 1.72815421955305 | erot = 2.26329746701055 | epot = -21.911604405066 | etot = -17.9201527185024 -459000 ekin = 2.48347398227002 | erot = 2.3237619692994 | epot = -21.9949404038568 | etot = -17.1877044522873 -460000 ekin = 2.18770854699574 | erot = 2.00081662918321 | epot = -21.9585322440375 | etot = -17.7700070678585 -461000 ekin = 2.27716435663743 | erot = 2.90195656269068 | epot = -21.8877682177659 | etot = -16.7086472984378 -462000 ekin = 2.61244889701714 | erot = 1.79757533309512 | epot = -21.9143949779912 | etot = -17.5043707478789 -463000 ekin = 2.55684814656523 | erot = 3.31200610027655 | epot = -21.8497749242033 | etot = -15.9809206773615 -464000 ekin = 2.15312235839157 | erot = 2.38947690136822 | epot = -21.7825241097983 | etot = -17.2399248500385 -465000 ekin = 2.5257577253008 | erot = 3.61331808321474 | epot = -21.7072705251899 | etot = -15.5681947166744 -466000 ekin = 1.97943618964771 | erot = 2.8868852833762 | epot = -21.7222514097774 | etot = -16.8559299367534 -467000 ekin = 1.62882257493983 | erot = 2.60892282315519 | epot = -21.8080861041927 | etot = -17.5703407060977 -468000 ekin = 1.09823854644375 | erot = 3.35073251937298 | epot = -21.8523811012329 | etot = -17.4034100354162 -469000 ekin = 1.70229597385131 | erot = 2.75889840726388 | epot = -21.8665756757502 | etot = -17.405381294635 -470000 ekin = 1.85844768422772 | erot = 2.8706546217625 | epot = -21.9036130079376 | etot = -17.1745107019474 -471000 ekin = 2.74399539924327 | erot = 2.34943354955081 | epot = -21.9543989717239 | etot = -16.8609700229298 -472000 ekin = 2.7182617922689 | erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066148 -473000 ekin = 2.29380642077304 | erot = 2.07595163501546 | epot = -22.0706135180041 | etot = -17.7008554622156 -474000 ekin = 2.22690782122655 | erot = 2.16470599013948 | epot = -22.0704871162386 | etot = -17.6788733048726 -475000 ekin = 2.4978679533329 | erot = 2.09510196885224 | epot = -22.0509742163569 | etot = -17.4580042941717 -476000 ekin = 2.20264299239668 | erot = 1.76757923556402 | epot = -21.9427521555982 | etot = -17.9725299276375 -477000 ekin = 2.45872237399503 | erot = 2.38426997478537 | epot = -21.9051474088982 | etot = -17.0621550601178 -478000 ekin = 1.8990596403089 | erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276 -479000 ekin = 2.2713390213749 | erot = 3.08755197682257 | epot = -21.8872829373265 | etot = -16.5283919391291 -480000 ekin = 1.67015605151468 | erot = 2.76560365045838 | epot = -21.8968158425889 | etot = -17.4610561406158 -481000 ekin = 1.81882995680353 | erot = 2.94136105971067 | epot = -21.8571304925408 | etot = -17.0969394760266 -482000 ekin = 2.15305069632652 | erot = 2.07327897823918 | epot = -21.8152992914385 | etot = -17.5889696168728 -483000 ekin = 1.50004535981758 | erot = 1.99364343935403 | epot = -21.7843644990947 | etot = -18.2906756999231 -484000 ekin = 1.85234844255529 | erot = 2.3400023120278 | epot = -21.8614293841666 | etot = -17.6690786295835 -485000 ekin = 1.64682178328831 | erot = 2.50437862576678 | epot = -21.8969405008956 | etot = -17.7457400918405 -486000 ekin = 1.86104257115938 | erot = 2.15995925522771 | epot = -21.8879397421696 | etot = -17.8669379157825 -487000 ekin = 2.34639026339217 | erot = 3.11622773972824 | epot = -21.9707194220382 | etot = -16.5081014189178 -488000 ekin = 2.27484994031488 | erot = 3.28147617368228 | epot = -21.9426475486812 | etot = -16.3863214346841 -489000 ekin = 2.38811933287365 | erot = 2.56070014238266 | epot = -21.8600861168089 | etot = -16.9112666415526 -490000 ekin = 2.12976254880773 | erot = 3.54525746010286 | epot = -21.7617637919249 | etot = -16.0867437830143 -491000 ekin = 2.20850764560418 | erot = 2.48919239454319 | epot = -21.6468680069132 | etot = -16.9491679667658 -492000 ekin = 2.43957739853024 | erot = 2.7632318669038 | epot = -21.6230951653168 | etot = -16.4202858998828 -493000 ekin = 1.79391622496105 | erot = 2.2905251847004 | epot = -21.6945975278841 | etot = -17.6101561182226 -494000 ekin = 2.11542949642227 | erot = 3.01313865872483 | epot = -21.7637004472039 | etot = -16.6351322920568 -495000 ekin = 2.1568591957283 | erot = 2.49005677705245 | epot = -21.8783556810053 | etot = -17.2314397082246 -496000 ekin = 2.0603755282602 | erot = 2.606986291047 | epot = -21.9276220332962 | etot = -17.260260213989 -497000 ekin = 2.52228141248763 | erot = 1.71013019276801 | epot = -21.8769629373864 | etot = -17.6445513321307 -498000 ekin = 2.1539450080541 | erot = 1.78777085700022 | epot = -21.8243748366057 | etot = -17.8826589715514 -499000 ekin = 3.01296343053108 | erot = 1.73934813146709 | epot = -21.839263268044 | etot = -17.0869517060458 -500000 ekin = 2.7664211971855 | erot = 2.50182215373005 | epot = -21.830671988603 | etot = -16.5624286376875 -501000 ekin = 2.69367571720338 | erot = 2.99042817784737 | epot = -21.7039103667138 | etot = -16.0198064716631 -502000 ekin = 1.91666556639459 | erot = 3.89815239299715 | epot = -21.5845300715443 | etot = -15.7697121121525 -503000 ekin = 1.80513448090424 | erot = 2.94463129244922 | epot = -21.408846856306 | etot = -16.6590810829525 -504000 ekin = 1.70082883689618 | erot = 3.04312463877849 | epot = -21.3315058298563 | etot = -16.5875523541817 -505000 ekin = 2.75953000022913 | erot = 2.14635942194521 | epot = -21.3525103549444 | etot = -16.4466209327701 -506000 ekin = 2.29728093923375 | erot = 2.04403144683578 | epot = -21.3794572010067 | etot = -17.0381448149372 -507000 ekin = 3.17636857959624 | erot = 2.42164349794529 | epot = -21.4731108320935 | etot = -15.8750987545519 -508000 ekin = 2.53590109429522 | erot = 2.52790695399208 | epot = -21.6300410847596 | etot = -16.5662330364723 -509000 ekin = 2.12748393236721 | erot = 2.83071060777934 | epot = -21.7781347526393 | etot = -16.8199402124928 -510000 ekin = 2.16138023827908 | erot = 1.44739524871433 | epot = -21.8661383228762 | etot = -18.2573628358828 -511000 ekin = 2.5432337386743 | erot = 2.7710867437818 | epot = -21.9670096484362 | etot = -16.65268916598 -512000 ekin = 2.32820226144234 | erot = 2.80424931634042 | epot = -22.0177071813426 | etot = -16.8852556035598 -513000 ekin = 2.47700215188742 | erot = 2.17127792631492 | epot = -22.0110285387343 | etot = -17.362748460532 -514000 ekin = 2.76651136580706 | erot = 2.55680467976049 | epot = -22.0909970005814 | etot = -16.7676809550139 -515000 ekin = 2.5202331965388 | erot = 1.82499891391154 | epot = -22.1712715169566 | etot = -17.8260394065062 -516000 ekin = 2.81741012640848 | erot = 2.22255273815335 | epot = -22.2621950124766 | etot = -17.2222321479148 -517000 ekin = 2.03287831599843 | erot = 2.04932227860397 | epot = -22.2794486174447 | etot = -18.1972480228423 -518000 ekin = 2.18753527424292 | erot = 2.76011341951324 | epot = -22.2667176836094 | etot = -17.3190689898532 -519000 ekin = 2.23127004412532 | erot = 2.23036422155453 | epot = -22.3641437250361 | etot = -17.9025094593563 -520000 ekin = 1.88835704965194 | erot = 2.20137678015023 | epot = -22.4547788180202 | etot = -18.365044988218 -521000 ekin = 2.57911594310158 | erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878 -522000 ekin = 3.47551915105824 | erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455957 -523000 ekin = 2.84545293485785 | erot = 2.47507537559666 | epot = -22.727728352182 | etot = -17.4072000417275 -524000 ekin = 2.40278895519472 | erot = 2.37529684497553 | epot = -22.6643160930411 | etot = -17.8862302928709 -525000 ekin = 1.5950703357501 | erot = 2.61508341973266 | epot = -22.5633164974796 | etot = -18.3531627419968 -526000 ekin = 1.67007684014044 | erot = 1.59545284095806 | epot = -22.511319978416 | etot = -19.2457902973175 -527000 ekin = 2.19667533945247 | erot = 1.9333023124675 | epot = -22.4181345854017 | etot = -18.2881569334817 -528000 ekin = 2.6386695788743 | erot = 2.84200507572112 | epot = -22.4271496272375 | etot = -16.9464749726421 -529000 ekin = 2.71685924097597 | erot = 3.01195511036351 | epot = -22.4607209136928 | etot = -16.7319065623533 -530000 ekin = 2.59646038482582 | erot = 2.1317692819235 | epot = -22.3209630404852 | etot = -17.5927333737359 -531000 ekin = 2.96818211550215 | erot = 2.35836906019033 | epot = -22.2240561584028 | etot = -16.8975049827104 -532000 ekin = 2.54400448114086 | erot = 2.32266423688291 | epot = -22.2383323718679 | etot = -17.3716636538441 -533000 ekin = 2.47235456553947 | erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106 -534000 ekin = 2.104894788263 | erot = 2.03894640697442 | epot = -22.2624131617689 | etot = -18.1185719665315 -535000 ekin = 3.76811893478762 | erot = 2.64694643296526 | epot = -22.2342741399369 | etot = -15.819208772184 -536000 ekin = 2.78932048770647 | erot = 1.95046774407586 | epot = -22.1710588414062 | etot = -17.4312706096239 -537000 ekin = 2.84547413963847 | erot = 2.62354406512568 | epot = -22.0792539675812 | etot = -16.610235762817 -538000 ekin = 2.67615418297318 | erot = 2.08962546790894 | epot = -21.9560559397441 | etot = -17.190276288862 -539000 ekin = 2.73041224389435 | erot = 2.35761678189142 | epot = -22.0360310245606 | etot = -16.9480019987748 -540000 ekin = 2.45513520817504 | erot = 2.49807124796169 | epot = -22.1997448500024 | etot = -17.2465383938656 -541000 ekin = 3.48268229748521 | erot = 2.77797330372247 | epot = -22.2939060084684 | etot = -16.0332504072607 -542000 ekin = 2.48960436886327 | erot = 2.8733247922981 | epot = -22.3004887690915 | etot = -16.9375596079301 -543000 ekin = 2.34699181381529 | erot = 2.86167842257192 | epot = -22.3027783678197 | etot = -17.0941081314325 -544000 ekin = 2.22918134297116 | erot = 1.46827924617159 | epot = -22.2757921511234 | etot = -18.5783315619807 -545000 ekin = 2.45393652663684 | erot = 2.14178562937395 | epot = -22.2696521197313 | etot = -17.6739299637206 -546000 ekin = 1.98434977645849 | erot = 2.24144093113159 | epot = -22.232171992891 | etot = -18.0063812853009 -547000 ekin = 2.56230350196472 | erot = 1.89574625912019 | epot = -22.2013923967025 | etot = -17.7433426356176 -548000 ekin = 1.72907614338158 | erot = 1.64127030305736 | epot = -22.1897325934373 | etot = -18.8193861469984 -549000 ekin = 1.95696682165777 | erot = 2.64539988943053 | epot = -22.3281210018679 | etot = -17.7257542907796 -550000 ekin = 1.80672944936439 | erot = 1.58554489058936 | epot = -22.4379557312283 | etot = -19.0456813912745 -551000 ekin = 2.19785864069661 | erot = 2.26344341600384 | epot = -22.4944444264338 | etot = -18.0331423697333 -552000 ekin = 2.074442528674 | erot = 2.49246441473271 | epot = -22.5313734934249 | etot = -17.9644665500182 -553000 ekin = 2.94841939583913 | erot = 2.12309786300742 | epot = -22.5870982488507 | etot = -17.5155809900042 -554000 ekin = 2.86687820100223 | erot = 1.94287298381726 | epot = -22.755332978123 | etot = -17.9455817933035 -555000 ekin = 2.43102414091851 | erot = 2.28708167460999 | epot = -22.8409516497234 | etot = -18.1228458341949 -556000 ekin = 2.31020008885682 | erot = 2.55815314755914 | epot = -22.8777743355339 | etot = -18.0094210991179 -557000 ekin = 2.81359485404959 | erot = 1.42586137655668 | epot = -22.93912738 | etot = -18.6996711493938 -558000 ekin = 2.79709708533547 | erot = 1.99545051650402 | epot = -22.9823826800612 | etot = -18.1898350782217 -559000 ekin = 3.34842854089641 | erot = 2.30939572175805 | epot = -23.0558646505447 | etot = -17.3980403878902 -560000 ekin = 3.12583165184862 | erot = 2.33613566970364 | epot = -23.0537007225862 | etot = -17.591733401034 -561000 ekin = 2.91276096736789 | erot = 2.07459481236915 | epot = -22.9822607654341 | etot = -17.994904985697 -562000 ekin = 3.33017095598494 | erot = 2.52215992853225 | epot = -22.8889363116258 | etot = -17.0366054271086 -563000 ekin = 2.70200701416855 | erot = 1.647701133792 | epot = -22.8712722594835 | etot = -18.521564111523 -564000 ekin = 2.82953631474814 | erot = 2.52900560163797 | epot = -22.8387855460795 | etot = -17.4802436296934 -565000 ekin = 2.67999888917709 | erot = 2.05091800967451 | epot = -22.7937507048715 | etot = -18.0628338060199 -566000 ekin = 2.32986557500305 | erot = 2.16379904557212 | epot = -22.8028233873669 | etot = -18.3091587667917 -567000 ekin = 1.92319601586312 | erot = 2.83258522428555 | epot = -22.7588270107033 | etot = -18.0030457705546 -568000 ekin = 2.1767237164987 | erot = 2.23391201707387 | epot = -22.7857243432792 | etot = -18.3750886097066 -569000 ekin = 2.44197408396629 | erot = 2.65159536305571 | epot = -22.7197314796374 | etot = -17.6261620326154 -570000 ekin = 2.4317740620905 | erot = 1.89764945519459 | epot = -22.6963472615905 | etot = -18.3669237443054 -571000 ekin = 2.86160521289846 | erot = 2.96804382024776 | epot = -22.6961835038032 | etot = -16.8665344706569 -572000 ekin = 1.92662919536387 | erot = 3.79135909534693 | epot = -22.6587081618988 | etot = -16.940719871188 -573000 ekin = 2.40137439242945 | erot = 2.2998261335634 | epot = -22.6365074046859 | etot = -17.935306878693 -574000 ekin = 1.68882589350908 | erot = 2.3209740449249 | epot = -22.6783832960445 | etot = -18.6685833576106 -575000 ekin = 1.85490665091732 | erot = 1.85640808911422 | epot = -22.7444448136904 | etot = -19.0331300736588 -576000 ekin = 3.24775679594035 | erot = 2.9556926821431 | epot = -22.6991990620438 | etot = -16.4957495839603 -577000 ekin = 2.89423151645282 | erot = 2.87486712706734 | epot = -22.6284365608021 | etot = -16.8593379172819 -578000 ekin = 2.40460916677569 | erot = 2.78216711024701 | epot = -22.4348874817265 | etot = -17.2481112047038 -579000 ekin = 2.40580528046575 | erot = 1.99557814482532 | epot = -22.2889136736671 | etot = -17.887530248376 -580000 ekin = 2.69817090358906 | erot = 1.94741864170503 | epot = -22.1754486864787 | etot = -17.5298591411846 -581000 ekin = 2.06309668646281 | erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035027 -582000 ekin = 2.33869527454826 | erot = 3.07898324506956 | epot = -21.9478320300714 | etot = -16.5301535104536 -583000 ekin = 2.23428959741494 | erot = 2.68476693088862 | epot = -21.837983720672 | etot = -16.9189271923684 -584000 ekin = 2.94321016295283 | erot = 2.59995039730548 | epot = -21.7517635625831 | etot = -16.2086030023248 -585000 ekin = 2.36063475490837 | erot = 2.49112677628939 | epot = -21.7173359488816 | etot = -16.8655744176838 -586000 ekin = 3.56583702163526 | erot = 2.02487858259688 | epot = -21.7707868137138 | etot = -16.1800712094817 -587000 ekin = 3.53727585853245 | erot = 1.97258932652022 | epot = -21.7665121756112 | etot = -16.2566469905585 -588000 ekin = 2.82339556293758 | erot = 1.59340504807044 | epot = -21.7545319340973 | etot = -17.3377313230892 -589000 ekin = 2.31627310139818 | erot = 2.20582604523298 | epot = -21.8199173705564 | etot = -17.2978182239252 -590000 ekin = 2.57616671531331 | erot = 1.72768273328208 | epot = -21.8427138199642 | etot = -17.5388643713688 -591000 ekin = 1.91473306171853 | erot = 3.80604384238377 | epot = -21.9351393124188 | etot = -16.2143624083165 -592000 ekin = 2.11222958764659 | erot = 2.84208333850203 | epot = -21.9639458839076 | etot = -17.0096329577589 -593000 ekin = 1.66462149590471 | erot = 2.46217253451012 | epot = -21.9921445323971 | etot = -17.8653505019823 -594000 ekin = 1.86314045588477 | erot = 2.37275936142268 | epot = -22.1149191228505 | etot = -17.879019305543 -595000 ekin = 1.6397125755004 | erot = 2.14970246798561 | epot = -22.2960530768755 | etot = -18.5066380333895 -596000 ekin = 1.86247376576132 | erot = 1.56938095427869 | epot = -22.4014957466218 | etot = -18.9696410265818 -597000 ekin = 2.21073901406701 | erot = 2.3087175693751 | epot = -22.4599242604732 | etot = -17.9404676770311 -598000 ekin = 1.8660134932493 | erot = 3.02311727399813 | epot = -22.5165298316334 | etot = -17.6273990643859 -599000 ekin = 2.86271635930755 | erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452 -600000 ekin = 2.65062163067179 | erot = 2.14533898812782 | epot = -22.4620537969304 | etot = -17.6660931781308 -601000 ekin = 2.97018864875202 | erot = 3.19824090103878 | epot = -22.3271949752462 | etot = -16.1587654254554 -602000 ekin = 2.93416893709001 | erot = 2.68627449040958 | epot = -22.2245183728174 | etot = -16.6040749453178 -603000 ekin = 2.5987545006459 | erot = 2.71301833029978 | epot = -22.1705323477201 | etot = -16.8587595167745 -604000 ekin = 1.79059859762797 | erot = 2.11515305424794 | epot = -22.1931056020217 | etot = -18.2873539501458 -605000 ekin = 1.82914051863722 | erot = 2.27656979248766 | epot = -22.2183915784731 | etot = -18.1126812673482 -606000 ekin = 2.33864125390345 | erot = 2.204164937778 | epot = -22.1617656383863 | etot = -17.6189594467048 -607000 ekin = 2.72666217259876 | erot = 2.97710334336218 | epot = -22.1572786906588 | etot = -16.4535131746978 -608000 ekin = 2.45226937954678 | erot = 2.41232790919961 | epot = -22.1263051367364 | etot = -17.2617078479901 -609000 ekin = 1.91032127854288 | erot = 2.62712516529566 | epot = -22.0127581830193 | etot = -17.4753117391807 -610000 ekin = 3.01319055031108 | erot = 2.17098104720964 | epot = -21.930499629869 | etot = -16.7463280323483 -611000 ekin = 2.44410994437292 | erot = 2.75159061185421 | epot = -21.9258193850468 | etot = -16.7301188288197 -612000 ekin = 2.50271115837173 | erot = 2.16817640692168 | epot = -21.9676183236645 | etot = -17.2967307583711 -613000 ekin = 3.01842230632867 | erot = 2.12784419676567 | epot = -22.0277467117808 | etot = -16.8814802086864 -614000 ekin = 2.25331711369829 | erot = 2.99334048390157 | epot = -22.0701464667307 | etot = -16.8234888691309 -615000 ekin = 1.66376443031995 | erot = 2.63613776051569 | epot = -21.9985978951916 | etot = -17.698695704356 -616000 ekin = 1.89454248699046 | erot = 2.87318355169532 | epot = -22.0041678369047 | etot = -17.2364417982189 -617000 ekin = 2.14789714287838 | erot = 2.51249074123956 | epot = -22.0251474680604 | etot = -17.3647595839425 -618000 ekin = 3.11174934178843 | erot = 2.74374306269141 | epot = -21.980284295602 | etot = -16.1247918911221 -619000 ekin = 3.4103621396818 | erot = 2.10616794159728 | epot = -21.9557959924961 | etot = -16.4392659112171 -620000 ekin = 4.28430989238205 | erot = 2.19572475327593 | epot = -21.9033881020935 | etot = -15.4233534564355 -621000 ekin = 3.095687767491 | erot = 2.55794040804605 | epot = -21.8286763731363 | etot = -16.1750481975993 -622000 ekin = 2.76030419206697 | erot = 2.60754397958254 | epot = -21.7459002641757 | etot = -16.3780520925262 -623000 ekin = 2.87269212022169 | erot = 2.90401311950188 | epot = -21.5853226709314 | etot = -15.8086174312079 -624000 ekin = 2.01889500087931 | erot = 3.41825755609794 | epot = -21.4095311686242 | etot = -15.972378611647 -625000 ekin = 2.87966631754696 | erot = 2.69115421564282 | epot = -21.2859406043045 | etot = -15.7151200711147 -626000 ekin = 2.56087279949319 | erot = 2.15801254335178 | epot = -21.2329175358055 | etot = -16.5140321929605 -627000 ekin = 2.30197939613517 | erot = 2.40176668957968 | epot = -21.2932794652838 | etot = -16.589533379569 -628000 ekin = 2.23988628353727 | erot = 2.75332535542196 | epot = -21.4558642198861 | etot = -16.4626525809268 -629000 ekin = 2.20891060851904 | erot = 1.97036896055008 | epot = -21.6109313731644 | etot = -17.4316518040953 -630000 ekin = 2.48711004105954 | erot = 2.14055508379569 | epot = -21.6286281269544 | etot = -17.0009630020992 -631000 ekin = 2.05035510102044 | erot = 1.78519131042562 | epot = -21.633635046353 | etot = -17.7980886349069 -632000 ekin = 1.65439924450982 | erot = 3.28310987077494 | epot = -21.6999899301469 | etot = -16.7624808148621 -633000 ekin = 2.34657988531209 | erot = 2.34109631044866 | epot = -21.8317647703271 | etot = -17.1440885745664 -634000 ekin = 2.31570267703931 | erot = 2.471293173825 | epot = -21.8814211467029 | etot = -17.0944252958386 -635000 ekin = 1.99068848818426 | erot = 3.35493927676211 | epot = -21.9111632351734 | etot = -16.565535470227 -636000 ekin = 2.50156763858621 | erot = 2.48847742334418 | epot = -21.8752689055209 | etot = -16.8852238435905 -637000 ekin = 2.76558055064046 | erot = 2.80410341825293 | epot = -21.7874464522771 | etot = -16.2177624833837 -638000 ekin = 2.45488734924466 | erot = 2.8151636333562 | epot = -21.8973623385979 | etot = -16.627311355997 -639000 ekin = 1.89221088715375 | erot = 2.13319565970052 | epot = -21.932098303477 | etot = -17.9066917566227 -640000 ekin = 2.12173400886946 | erot = 3.32302167857403 | epot = -21.8808288554835 | etot = -16.43607316804 -641000 ekin = 2.09554541112561 | erot = 2.23098450754965 | epot = -21.9203390995501 | etot = -17.5938091808749 -642000 ekin = 2.28696138506763 | erot = 2.67378976619351 | epot = -21.9723604262127 | etot = -17.0116092749516 -643000 ekin = 2.74450005384908 | erot = 2.20403941809547 | epot = -21.9235240791533 | etot = -16.9749846072087 -644000 ekin = 2.87909523138453 | erot = 3.40688779630215 | epot = -21.9417833997401 | etot = -15.6558003720534 -645000 ekin = 2.38284095628022 | erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.3393299763959 -646000 ekin = 2.68568471833193 | erot = 1.80852105367058 | epot = -21.6853054888873 | etot = -17.1910997168848 -647000 ekin = 2.44462012552757 | erot = 2.00446720103468 | epot = -21.4974635292911 | etot = -17.0483762027288 -648000 ekin = 2.22150753159448 | erot = 1.69679185313771 | epot = -21.5947311257684 | etot = -17.6764317410362 -649000 ekin = 2.55943952639506 | erot = 1.77203724563614 | epot = -22.016770390185 | etot = -17.6852936181538 -650000 ekin = 2.72347255721059 | erot = 2.20418229003755 | epot = -22.1594214535889 | etot = -17.2317666063407 -651000 ekin = 2.25383373914402 | erot = 3.26326768595795 | epot = -22.2274805933885 | etot = -16.7103791682865 -652000 ekin = 2.35810253390822 | erot = 2.29591208392312 | epot = -22.2332195197311 | etot = -17.5792049018997 -653000 ekin = 2.06421004499471 | erot = 2.14171845474571 | epot = -22.2265612208312 | etot = -18.0206327210908 -654000 ekin = 2.30460304373657 | erot = 1.85567946278894 | epot = -22.2521914868227 | etot = -18.0919089802972 -655000 ekin = 2.1118882401511 | erot = 1.79072614414008 | epot = -22.2262193909715 | etot = -18.3236050066803 -656000 ekin = 2.44561836830366 | erot = 2.32567811025774 | epot = -22.187237628634 | etot = -17.4159411500726 -657000 ekin = 2.45751083141108 | erot = 2.86439216413737 | epot = -22.1805503246548 | etot = -16.8586473291064 -658000 ekin = 2.49955432693124 | erot = 2.85472680235229 | epot = -22.1390040132353 | etot = -16.7847228839518 -659000 ekin = 3.37980090980362 | erot = 2.77552992994233 | epot = -21.9898923341708 | etot = -15.8345614944248 -660000 ekin = 2.6941462621918 | erot = 1.99094454704572 | epot = -21.839770569098 | etot = -17.1546797598605 -661000 ekin = 2.21049176877593 | erot = 2.52393650500611 | epot = -21.6857326790217 | etot = -16.9513044052396 -662000 ekin = 2.06962867519899 | erot = 2.53976085175022 | epot = -21.6239147287108 | etot = -17.0145252017615 -663000 ekin = 2.27770295544224 | erot = 2.30124717941155 | epot = -21.5870186127932 | etot = -17.0080684779394 -664000 ekin = 2.39061717453214 | erot = 1.87616423363736 | epot = -21.4930500427881 | etot = -17.2262686346186 -665000 ekin = 2.6692440512318 | erot = 2.29240983153227 | epot = -21.4402310096657 | etot = -16.4785771269017 -666000 ekin = 1.66318176263893 | erot = 2.30827907651666 | epot = -21.3477804932103 | etot = -17.3763196540547 -667000 ekin = 1.65573830146343 | erot = 2.8261361193353 | epot = -21.2651811028886 | etot = -16.7833066820899 -668000 ekin = 2.50126196238916 | erot = 3.29062396521941 | epot = -21.1310768281354 | etot = -15.3391909005268 -669000 ekin = 1.61008562219097 | erot = 2.65727107854378 | epot = -21.0513800034041 | etot = -16.7840233026694 -670000 ekin = 2.21851826153844 | erot = 2.60770568109396 | epot = -20.9727942140714 | etot = -16.146570271439 -671000 ekin = 2.25905318343359 | erot = 2.1596549557503 | epot = -20.920836534986 | etot = -16.5021283958021 -672000 ekin = 1.93426342346647 | erot = 1.65365047668441 | epot = -20.8333028169839 | etot = -17.245388916833 -673000 ekin = 1.880896686753 | erot = 2.07483128120029 | epot = -20.79952620348 | etot = -16.8437982355267 -674000 ekin = 2.067834680573 | erot = 2.16234064938725 | epot = -20.8176950919606 | etot = -16.5875197620003 -675000 ekin = 2.03952283590142 | erot = 2.48129689359269 | epot = -20.8297865902612 | etot = -16.3089668607671 -676000 ekin = 2.44687523374789 | erot = 2.77932995735253 | epot = -20.8513819036484 | etot = -15.625176712548 -677000 ekin = 2.18851088067448 | erot = 2.61928925664188 | epot = -20.8589021998565 | etot = -16.0511020625401 -678000 ekin = 2.13451298865477 | erot = 2.78742961560771 | epot = -20.7380850837789 | etot = -15.8161424795164 -679000 ekin = 2.15556981522704 | erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621705 -680000 ekin = 2.07717451414439 | erot = 2.68436897198808 | epot = -20.6512705044544 | etot = -15.889727018322 -681000 ekin = 2.16836766753576 | erot = 1.8266629484308 | epot = -20.7392652191905 | etot = -16.744234603224 -682000 ekin = 3.01810965188601 | erot = 2.39774897550359 | epot = -20.7185667085479 | etot = -15.3027080811583 -683000 ekin = 2.84169666492797 | erot = 2.09885122074905 | epot = -20.7261705834807 | etot = -15.7856226978037 -684000 ekin = 1.96250352869369 | erot = 2.99543980855395 | epot = -20.769704567373 | etot = -15.8117612301254 -685000 ekin = 1.50086016290166 | erot = 2.04478648729578 | epot = -20.778895252848 | etot = -17.2332486026506 -686000 ekin = 2.30092983530379 | erot = 2.55442118756322 | epot = -20.7673358731011 | etot = -15.9119848502341 -687000 ekin = 1.86053862979304 | erot = 2.84846934037477 | epot = -20.7009117540898 | etot = -15.9919037839219 -688000 ekin = 2.56859020075851 | erot = 2.23263295871679 | epot = -20.6563366249256 | etot = -15.8551134654503 -689000 ekin = 2.74930141700632 | erot = 2.68327386026121 | epot = -20.8092642099637 | etot = -15.3766889326962 -690000 ekin = 2.67477310841299 | erot = 2.52397256899157 | epot = -21.0730303416649 | etot = -15.8742846642604 -691000 ekin = 2.28465281003007 | erot = 2.52273866559284 | epot = -21.2401157605126 | etot = -16.4327242848897 -692000 ekin = 2.42087744380445 | erot = 3.24812320332686 | epot = -21.2665776826931 | etot = -15.5975770355618 -693000 ekin = 2.37642605279042 | erot = 2.99546830568892 | epot = -21.3330277418611 | etot = -15.9611333833818 -694000 ekin = 2.69750178365984 | erot = 2.53085866970816 | epot = -21.521485598392 | etot = -16.293125145024 -695000 ekin = 2.49230316198816 | erot = 1.18105864485318 | epot = -21.6959912399269 | etot = -18.0226294330856 -696000 ekin = 1.86075498586631 | erot = 1.46501529683133 | epot = -21.6808441671222 | etot = -18.3550738844245 -697000 ekin = 2.40460770445908 | erot = 2.10461647488795 | epot = -21.7143559347048 | etot = -17.2051317553578 -698000 ekin = 2.32098148261586 | erot = 1.91506962097517 | epot = -21.7787361369849 | etot = -17.5426850333939 -699000 ekin = 2.44943497732062 | erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605 -700000 ekin = 2.13119890669415 | erot = 2.28802336161955 | epot = -21.6714710604343 | etot = -17.2522487921206 -701000 ekin = 2.1501316931424 | erot = 2.18565847708908 | epot = -21.5488216255628 | etot = -17.2130314553313 -702000 ekin = 1.57482438035703 | erot = 1.99931097090509 | epot = -21.5047640382371 | etot = -17.930628686975 -703000 ekin = 2.08829522236785 | erot = 2.17557396869524 | epot = -21.5242713758433 | etot = -17.2604021847802 -704000 ekin = 2.82144699483839 | erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427 -705000 ekin = 2.81019786745821 | erot = 2.16662483548889 | epot = -21.497690476826 | etot = -16.5208677738789 -706000 ekin = 1.97639068263159 | erot = 2.31468002405233 | epot = -21.494117475981 | etot = -17.2030467692971 -707000 ekin = 1.90740387464487 | erot = 2.04436544372038 | epot = -21.5505486138141 | etot = -17.5987792954489 -708000 ekin = 2.4927128838246 | erot = 2.15829540621564 | epot = -21.5728746117359 | etot = -16.9218663216957 -709000 ekin = 2.89296518644075 | erot = 2.58120965850486 | epot = -21.6152997801578 | etot = -16.1411249352122 -710000 ekin = 2.18515172086139 | erot = 2.27924743097099 | epot = -21.5865916502444 | etot = -17.122192498412 -711000 ekin = 2.31589231212299 | erot = 1.401439259779 | epot = -21.6089597508522 | etot = -17.8916281789502 -712000 ekin = 2.55835611026778 | erot = 2.27281573655803 | epot = -21.7227687229585 | etot = -16.8915968761327 -713000 ekin = 1.95615391137192 | erot = 2.31806852238961 | epot = -21.8059432402922 | etot = -17.5317208065307 -714000 ekin = 2.56238583099812 | erot = 2.10850361056243 | epot = -21.8681675013086 | etot = -17.1972780597481 -715000 ekin = 2.4232111465345 | erot = 3.74023135295618 | epot = -21.8498336266088 | etot = -15.6863911271181 -716000 ekin = 2.83316600532177 | erot = 2.84850242081139 | epot = -21.7640231598546 | etot = -16.0823547337214 -717000 ekin = 3.45113934412559 | erot = 3.205984621772 | epot = -21.667790662391 | etot = -15.0106666964934 -718000 ekin = 3.10736232683018 | erot = 3.94031338601798 | epot = -21.5629179727886 | etot = -14.5152422599405 -719000 ekin = 2.38564322644681 | erot = 2.9508981175584 | epot = -21.5481188237003 | etot = -16.211577479695 -720000 ekin = 2.22543420991222 | erot = 3.14305432696275 | epot = -21.5381615962024 | etot = -16.1696730593274 -721000 ekin = 1.71709109813907 | erot = 2.2393943036399 | epot = -21.4645851946691 | etot = -17.5080997928901 -722000 ekin = 1.93213958129582 | erot = 2.81573218276728 | epot = -21.4896847080113 | etot = -16.7418129439482 -723000 ekin = 2.3814534534689 | erot = 2.55666957995949 | epot = -21.4374887927968 | etot = -16.4993657593684 -724000 ekin = 1.74740284448188 | erot = 2.45556175689041 | epot = -21.4125175551609 | etot = -17.2095529537886 -725000 ekin = 2.29233638352032 | erot = 2.9526701477774 | epot = -21.4751392844086 | etot = -16.2301327531109 -726000 ekin = 1.63503646092183 | erot = 2.30649262262118 | epot = -21.5156851039583 | etot = -17.5741560204153 -727000 ekin = 2.46705454176008 | erot = 3.19802987014479 | epot = -21.5382715508197 | etot = -15.8731871389148 -728000 ekin = 2.21709576272191 | erot = 2.16616227421247 | epot = -21.5244744557248 | etot = -17.1412164187904 -729000 ekin = 1.89396537247993 | erot = 1.66596987620968 | epot = -21.5644109232526 | etot = -18.004475674563 -730000 ekin = 1.78155182892059 | erot = 2.15399661961712 | epot = -21.5594738957829 | etot = -17.6239254472452 -731000 ekin = 2.16713092512296 | erot = 2.96875570154115 | epot = -21.4952326145865 | etot = -16.3593459879224 -732000 ekin = 2.40927355189018 | erot = 2.27189990077001 | epot = -21.3831563581627 | etot = -16.7019829055025 -733000 ekin = 3.04824198143783 | erot = 2.57289903054808 | epot = -21.429005165309 | etot = -15.8078641533231 -734000 ekin = 2.36703883022854 | erot = 2.04468815017472 | epot = -21.4926214065432 | etot = -17.0808944261399 -735000 ekin = 2.13292788677937 | erot = 1.55097035487249 | epot = -21.5455592190822 | etot = -17.8616609774303 -736000 ekin = 2.13562110082196 | erot = 3.45795834862289 | epot = -21.6515763333194 | etot = -16.0579968838746 -737000 ekin = 1.73550703692746 | erot = 3.58781244645386 | epot = -21.6785680654269 | etot = -16.3552485820456 -738000 ekin = 2.0113668076702 | erot = 2.50533140705365 | epot = -21.7068415263434 | etot = -17.1901433116196 -739000 ekin = 1.85122466968334 | erot = 2.19323904324284 | epot = -21.7211705032463 | etot = -17.6767067903201 -740000 ekin = 2.84677298867338 | erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.108463395249 -741000 ekin = 2.47281769013275 | erot = 2.90867674862121 | epot = -21.8038806031312 | etot = -16.4223861643773 -742000 ekin = 2.74212748781964 | erot = 3.26601844940294 | epot = -21.9417105639309 | etot = -15.9335646267083 -743000 ekin = 2.23337436613032 | erot = 3.2075209993525 | epot = -22.0769938861091 | etot = -16.6360985206263 -744000 ekin = 2.0100758296396 | erot = 3.7920839882707 | epot = -22.1581491314472 | etot = -16.3559893135369 -745000 ekin = 3.14168435406401 | erot = 2.32756039064278 | epot = -22.155279170971 | etot = -16.6860344262642 -746000 ekin = 2.96147960587595 | erot = 2.6491977864153 | epot = -22.131657657659 | etot = -16.5209802653678 -747000 ekin = 2.31713973406909 | erot = 2.05388385027237 | epot = -22.1362115743712 | etot = -17.7651879900298 -748000 ekin = 2.36228107661837 | erot = 2.41530550223612 | epot = -22.1703943251347 | etot = -17.3928077462802 -749000 ekin = 2.07006713072585 | erot = 2.7743291960411 | epot = -22.1708421357978 | etot = -17.3264458090308 -750000 ekin = 1.65834656870048 | erot = 2.38415657369843 | epot = -22.2465520170919 | etot = -18.204048874693 -751000 ekin = 1.79302728344389 | erot = 2.82710216006102 | epot = -22.3488339479635 | etot = -17.7287045044586 -752000 ekin = 1.35555517803007 | erot = 1.4601978358921 | epot = -22.4342877547318 | etot = -19.6185347408097 -753000 ekin = 1.88586262445723 | erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692637 -754000 ekin = 1.74745498380874 | erot = 2.73612011854202 | epot = -22.2852965474799 | etot = -17.8017214451291 -755000 ekin = 2.39590781949903 | erot = 2.41019902787153 | epot = -22.2066358684386 | etot = -17.400529021068 -756000 ekin = 1.83745653598817 | erot = 2.79024351605602 | epot = -22.133592240187 | etot = -17.5058921881428 -757000 ekin = 1.97281200687049 | erot = 2.57792722235947 | epot = -22.0604464398181 | etot = -17.5097072105881 -758000 ekin = 1.18945619136922 | erot = 2.72372183682493 | epot = -21.9899494795137 | etot = -18.0767714513196 -759000 ekin = 2.16230453116658 | erot = 1.39722896511083 | epot = -22.0003304659983 | etot = -18.4407969697209 -760000 ekin = 2.57253050230033 | erot = 2.33269711137816 | epot = -22.0357457302398 | etot = -17.1305181165613 -761000 ekin = 2.08545216810508 | erot = 2.24940559703297 | epot = -22.1132097744114 | etot = -17.7783520092733 -762000 ekin = 2.13509249172208 | erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154 -763000 ekin = 2.42851727622126 | erot = 3.36016749294485 | epot = -22.2079173436288 | etot = -16.4192325744626 -764000 ekin = 2.84703530894743 | erot = 2.79172375883346 | epot = -22.2143624032421 | etot = -16.5756033354612 -765000 ekin = 1.81325658345262 | erot = 2.77448180912351 | epot = -22.1194010453623 | etot = -17.5316626527862 -766000 ekin = 2.64831101430988 | erot = 2.31381649708591 | epot = -21.9919179324216 | etot = -17.0297904210258 -767000 ekin = 2.58949745571041 | erot = 2.86718473216887 | epot = -21.9087370669524 | etot = -16.4520548790732 -768000 ekin = 1.86313167956692 | erot = 2.78552244417216 | epot = -21.9381577980074 | etot = -17.2895036742683 -769000 ekin = 2.40162376419982 | erot = 2.31402374045874 | epot = -22.0373843590673 | etot = -17.3217368544087 -770000 ekin = 2.49146487205159 | erot = 3.23101926076329 | epot = -22.1439576198693 | etot = -16.4214734870544 -771000 ekin = 2.3322633774286 | erot = 2.27787220200643 | epot = -22.1812213688414 | etot = -17.5710857894063 -772000 ekin = 2.28990016215835 | erot = 2.99389364569334 | epot = -22.2765115340955 | etot = -16.9927177262438 -773000 ekin = 2.23002457595115 | erot = 1.82240115552767 | epot = -22.3379686916384 | etot = -18.2855429601596 -774000 ekin = 2.82350297312971 | erot = 2.21054815770296 | epot = -22.331524297742 | etot = -17.2974731669094 -775000 ekin = 1.82305982105504 | erot = 1.8710033654222 | epot = -22.2729891281483 | etot = -18.5789259416711 -776000 ekin = 1.39169167990076 | erot = 3.16027505319294 | epot = -22.2459295451277 | etot = -17.6939628120339 -777000 ekin = 1.6265637770548 | erot = 2.80881827044758 | epot = -22.1611617112313 | etot = -17.7257796637289 -778000 ekin = 1.49436478903863 | erot = 2.24161236856228 | epot = -22.1732646444852 | etot = -18.4372874868843 -779000 ekin = 1.88107404119766 | erot = 1.90732846459751 | epot = -22.2125828989309 | etot = -18.4241803931357 -780000 ekin = 1.70209634464212 | erot = 2.30515299210351 | epot = -22.2800747799125 | etot = -18.2728254431668 -781000 ekin = 2.12615575710868 | erot = 2.56065358398065 | epot = -22.3657963731658 | etot = -17.6789870320765 -782000 ekin = 2.60319344794517 | erot = 1.95716880667361 | epot = -22.278889588664 | etot = -17.7185273340452 -783000 ekin = 2.19489638548848 | erot = 2.9003350616753 | epot = -22.2004563501245 | etot = -17.1052249029607 -784000 ekin = 2.84914111009349 | erot = 2.24051018422877 | epot = -22.2093010900996 | etot = -17.1196497957773 -785000 ekin = 3.14240765153577 | erot = 2.92860772919915 | epot = -22.2500274240077 | etot = -16.1790120432728 -786000 ekin = 2.83372300736036 | erot = 3.44593690351847 | epot = -22.2923595270368 | etot = -16.0126996161579 -787000 ekin = 2.41074903520556 | erot = 3.01381650302091 | epot = -22.2329745868673 | etot = -16.8084090486409 -788000 ekin = 1.99557665602945 | erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564 -789000 ekin = 2.46258971641134 | erot = 2.27406771625315 | epot = -22.1314921413931 | etot = -17.3948347087286 -790000 ekin = 3.5794195002921 | erot = 2.82440864812442 | epot = -22.0691321886934 | etot = -15.6653040402769 -791000 ekin = 3.1240271028451 | erot = 2.42401718962738 | epot = -22.0808685046086 | etot = -16.5328242121361 -792000 ekin = 3.95429056548242 | erot = 1.97241939137156 | epot = -22.0156932891881 | etot = -16.0889833323341 -793000 ekin = 2.26828416500901 | erot = 2.58677202552917 | epot = -21.9219598803777 | etot = -17.0669036898395 -794000 ekin = 2.16106559150924 | erot = 2.4431093127412 | epot = -21.7619518452423 | etot = -17.1577769409919 -795000 ekin = 1.62519700428841 | erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913 -796000 ekin = 2.18377144801669 | erot = 2.13093440679002 | epot = -21.4820337714693 | etot = -17.1673279166626 -797000 ekin = 1.81427862345352 | erot = 1.99534051513422 | epot = -21.473919591557 | etot = -17.6643004529692 -798000 ekin = 2.22012195132989 | erot = 2.51363796316556 | epot = -21.5008270155092 | etot = -16.7670671010137 -799000 ekin = 1.88984581553594 | erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745136 -800000 ekin = 2.14235800297793 | erot = 2.35196377273804 | epot = -21.3792596865245 | etot = -16.8849379108086 -801000 ekin = 1.84302686949433 | erot = 1.65480855802627 | epot = -21.2211741734437 | etot = -17.7233387459231 -802000 ekin = 2.20305615004887 | erot = 2.22355768328246 | epot = -21.1073599995259 | etot = -16.6807461661946 -803000 ekin = 2.64836814873033 | erot = 1.90761871804861 | epot = -21.0752041885471 | etot = -16.5192173217681 -804000 ekin = 2.34495845479317 | erot = 2.89112045330492 | epot = -21.0176734836814 | etot = -15.7815945755833 -805000 ekin = 1.79915640284781 | erot = 2.71685844764874 | epot = -20.8858433761952 | etot = -16.3698285256987 -806000 ekin = 1.74992507845556 | erot = 2.08517047523252 | epot = -20.8503301901419 | etot = -17.0152346364538 -807000 ekin = 1.57172452594495 | erot = 1.70422569898767 | epot = -20.9092333967052 | etot = -17.6332831717726 -808000 ekin = 2.08106901002531 | erot = 2.40367065218829 | epot = -20.9858691795981 | etot = -16.5011295173845 -809000 ekin = 2.61736488835992 | erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897818 -810000 ekin = 3.07344763503492 | erot = 2.65428122600393 | epot = -20.896297890317 | etot = -15.1685690292781 -811000 ekin = 3.02889983101699 | erot = 3.61686315729188 | epot = -20.939661602879 | etot = -14.2938986145701 -812000 ekin = 2.13832655324419 | erot = 2.7919099294265 | epot = -21.0260005012597 | etot = -16.095764018589 -813000 ekin = 2.19077235410927 | erot = 3.16158040032407 | epot = -21.2169108164964 | etot = -15.864558062063 -814000 ekin = 1.70775111413747 | erot = 2.98436840501864 | epot = -21.308951189013 | etot = -16.6168316698569 -815000 ekin = 2.14630779714624 | erot = 2.27335416843265 | epot = -21.3099230783926 | etot = -16.8902611128137 -816000 ekin = 2.70331501775258 | erot = 1.53093796189123 | epot = -21.3384418834226 | etot = -17.1041889037787 -817000 ekin = 2.55738086811903 | erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612721 -818000 ekin = 2.27829786328906 | erot = 2.260897256821 | epot = -21.5162183667694 | etot = -16.9770232466593 -819000 ekin = 2.10478260130361 | erot = 3.02380855832958 | epot = -21.5292309310153 | etot = -16.4006397713821 -820000 ekin = 2.50608188233135 | erot = 2.71783485224717 | epot = -21.5036816055507 | etot = -16.2797648709722 -821000 ekin = 2.62609848062628 | erot = 2.55164634943843 | epot = -21.4787661851639 | etot = -16.3010213550992 -822000 ekin = 3.63941681915299 | erot = 2.2024689491713 | epot = -21.4688230156577 | etot = -15.6269372473334 -823000 ekin = 3.58953515450024 | erot = 2.73556206545622 | epot = -21.4650227341942 | etot = -15.1399255142377 -824000 ekin = 4.11304720722591 | erot = 3.29174595135478 | epot = -21.4062011377905 | etot = -14.0014079792098 -825000 ekin = 2.90620097853795 | erot = 3.46409084826251 | epot = -21.2436944546109 | etot = -14.8734026278104 -826000 ekin = 1.7218843819517 | erot = 1.97028277378147 | epot = -21.0473904580338 | etot = -17.3552233023006 -827000 ekin = 1.9124069409458 | erot = 2.55760488338654 | epot = -20.9206700763424 | etot = -16.45065825201 -828000 ekin = 2.38145056979363 | erot = 2.55544957149179 | epot = -20.8204865756542 | etot = -15.8835864343688 -829000 ekin = 2.24733826946605 | erot = 1.78474837345225 | epot = -20.7084449579387 | etot = -16.6763583150204 -830000 ekin = 2.52795893691036 | erot = 2.3414672428271 | epot = -20.5883731027638 | etot = -15.7189469230263 -831000 ekin = 2.68310001004753 | erot = 2.07407005901147 | epot = -20.4364451382899 | etot = -15.6792750692309 -832000 ekin = 2.67323424264011 | erot = 2.02167788192501 | epot = -20.3691783993746 | etot = -15.6742662748095 -833000 ekin = 2.55071664949192 | erot = 2.59972899624768 | epot = -20.3036213925319 | etot = -15.1531757467923 -834000 ekin = 2.87089088359563 | erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313168 -835000 ekin = 2.77558903596269 | erot = 2.73757154391998 | epot = -20.4022293845422 | etot = -14.8890688046595 -836000 ekin = 2.57713146919654 | erot = 2.85322310545494 | epot = -20.5403137141641 | etot = -15.1099591395126 -837000 ekin = 1.78075406754283 | erot = 1.97503243561096 | epot = -20.5889142070484 | etot = -16.8331277038946 -838000 ekin = 1.98032617531701 | erot = 2.79829467073938 | epot = -20.6049667376349 | etot = -15.8263458915785 -839000 ekin = 2.0003179521848 | erot = 2.70198331564816 | epot = -20.5921495833285 | etot = -15.8898483154956 -840000 ekin = 1.70031236242703 | erot = 2.95685689490569 | epot = -20.6678372916037 | etot = -16.010668034271 -841000 ekin = 2.77705100359314 | erot = 2.84742847205068 | epot = -20.7929304121764 | etot = -15.1684509365326 -842000 ekin = 2.54393458307436 | erot = 2.87172695192628 | epot = -20.8173418291016 | etot = -15.401680294101 -843000 ekin = 2.00273625390939 | erot = 2.63437491598434 | epot = -20.8053999188197 | etot = -16.168288748926 -844000 ekin = 1.52900749569349 | erot = 1.92882434140972 | epot = -20.8427655387949 | etot = -17.3849337016917 -845000 ekin = 2.27176799938834 | erot = 2.308436365406 | epot = -20.9384881501646 | etot = -16.3582837853702 -846000 ekin = 2.06718804989496 | erot = 2.33108662324979 | epot = -21.0085032159671 | etot = -16.6102285428223 -847000 ekin = 2.457310325364 | erot = 2.64112097293887 | epot = -20.9624761048838 | etot = -15.8640448065809 -848000 ekin = 2.13894899278459 | erot = 1.46487099434192 | epot = -20.9909626022984 | etot = -17.3871426151719 -849000 ekin = 2.0007946308419 | erot = 2.48568109050423 | epot = -20.9995492646628 | etot = -16.5130735433167 -850000 ekin = 2.54186297995285 | erot = 2.66929613872207 | epot = -20.9906717645298 | etot = -15.7795126458549 -851000 ekin = 2.16443404123472 | erot = 2.92830981454153 | epot = -20.9932718794597 | etot = -15.9005280236835 -852000 ekin = 2.48255398040851 | erot = 2.46238001266594 | epot = -21.018749118108 | etot = -16.0738151250335 -853000 ekin = 2.4154146701692 | erot = 2.97520224443384 | epot = -20.9598722543997 | etot = -15.5692553397967 -854000 ekin = 2.35150751079562 | erot = 2.85453387569364 | epot = -20.8693696367608 | etot = -15.6633282502715 -855000 ekin = 2.36749640703667 | erot = 2.06753408358231 | epot = -20.8980197782033 | etot = -16.4629892875844 -856000 ekin = 2.52164598863741 | erot = 2.75265020302048 | epot = -20.800830948998 | etot = -15.5265347573401 -857000 ekin = 2.55862872070476 | erot = 3.03030828592915 | epot = -20.6910887919773 | etot = -15.1021517853434 -858000 ekin = 3.12628251408762 | erot = 2.14554604261068 | epot = -20.6394579492303 | etot = -15.367629392532 -859000 ekin = 2.91259413572112 | erot = 2.23773675238282 | epot = -20.6611486479508 | etot = -15.5108177598468 -860000 ekin = 2.88318377110752 | erot = 1.51972062646443 | epot = -20.6828066069552 | etot = -16.2799022093832 -861000 ekin = 2.33529167415754 | erot = 2.8511661779126 | epot = -20.6796212139896 | etot = -15.4931633619195 -862000 ekin = 3.06091745354043 | erot = 1.86960550588563 | epot = -20.7257485328209 | etot = -15.7952255733948 -863000 ekin = 2.88295223464283 | erot = 1.77743902656173 | epot = -20.8340328987095 | etot = -16.1736416375049 -864000 ekin = 2.95602292127632 | erot = 2.65056410715308 | epot = -21.0162954561449 | etot = -15.4097084277155 -865000 ekin = 3.3172549369506 | erot = 2.24347319046513 | epot = -21.1441095096618 | etot = -15.583381382246 -866000 ekin = 2.8446879555804 | erot = 3.16802464112884 | epot = -21.2275167371631 | etot = -15.2148041404539 -867000 ekin = 2.74149808612436 | erot = 3.09628634794253 | epot = -21.2140642048228 | etot = -15.3762797707559 -868000 ekin = 2.1914148486481 | erot = 2.23765996064103 | epot = -21.1661691183493 | etot = -16.7370943090602 -869000 ekin = 2.92726848075923 | erot = 2.49663936074754 | epot = -21.1109612585255 | etot = -15.6870534170188 -870000 ekin = 2.47986538741064 | erot = 2.11907230969516 | epot = -21.0900293946684 | etot = -16.4910916975626 -871000 ekin = 2.18342640526418 | erot = 2.37474045896627 | epot = -20.9804914418025 | etot = -16.422324577572 -872000 ekin = 1.52873571215978 | erot = 2.08908078804673 | epot = -20.9343176993391 | etot = -17.3165011991326 -873000 ekin = 1.39281578471524 | erot = 2.29034780878958 | epot = -21.0007866828842 | etot = -17.3176230893794 -874000 ekin = 1.40786554880768 | erot = 2.7700797003235 | epot = -21.1600842742429 | etot = -16.9821390251117 -875000 ekin = 1.18320018517441 | erot = 2.73058842883511 | epot = -21.2959059488291 | etot = -17.3821173348196 -876000 ekin = 1.8300189393038 | erot = 2.99586941144886 | epot = -21.3298635968752 | etot = -16.5039752461226 -877000 ekin = 2.38032906471076 | erot = 2.03722695211226 | epot = -21.415279075283 | etot = -16.99772305846 -878000 ekin = 2.12938516841269 | erot = 1.75666654131942 | epot = -21.412657760354 | etot = -17.5266060506219 -879000 ekin = 2.23837299177367 | erot = 2.71307243504656 | epot = -21.4006541150457 | etot = -16.4492086882254 -880000 ekin = 2.68032631557358 | erot = 2.78439945590096 | epot = -21.4462782448912 | etot = -15.9815524734167 -881000 ekin = 2.86810525851389 | erot = 2.35959915589953 | epot = -21.4314549447334 | etot = -16.20375053032 -882000 ekin = 2.33172283615115 | erot = 2.17176020371465 | epot = -21.369535469283 | etot = -16.8660524294172 -883000 ekin = 2.36331150998289 | erot = 1.97634374053965 | epot = -21.1748990104138 | etot = -16.8352437598913 -884000 ekin = 2.53782271833829 | erot = 2.25243670168426 | epot = -21.0795767771653 | etot = -16.2893173571427 -885000 ekin = 2.86057103069744 | erot = 2.27462544190307 | epot = -21.0782171958266 | etot = -15.9430207232261 -886000 ekin = 3.17034195996096 | erot = 1.74832646729411 | epot = -21.1280719510453 | etot = -16.2094035237903 -887000 ekin = 2.66023408534638 | erot = 2.49426802108018 | epot = -21.1909579488462 | etot = -16.0364558424197 -888000 ekin = 2.14156056158803 | erot = 2.83065920295554 | epot = -21.2749898508176 | etot = -16.302770086274 -889000 ekin = 2.13776380125426 | erot = 2.19994227158627 | epot = -21.1902576201104 | etot = -16.8525515472698 -890000 ekin = 1.76446650263826 | erot = 2.97354753014624 | epot = -21.2518724314555 | etot = -16.513858398671 -891000 ekin = 1.64433607192947 | erot = 2.28044235221046 | epot = -21.375947191058 | etot = -17.4511687669181 -892000 ekin = 1.97381907006142 | erot = 2.35969977765342 | epot = -21.5200869372681 | etot = -17.1865680895533 -893000 ekin = 1.77998159671209 | erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438935 -894000 ekin = 2.8098996128374 | erot = 2.80337844303784 | epot = -21.6896955865519 | etot = -16.0764175306767 -895000 ekin = 2.03570642281182 | erot = 2.73641442629083 | epot = -21.77632807541 | etot = -17.0042072263074 -896000 ekin = 1.6670401968188 | erot = 2.55842313387756 | epot = -21.9079691828366 | etot = -17.6825058521402 -897000 ekin = 1.79364820755772 | erot = 2.35937074837062 | epot = -22.0466195733302 | etot = -17.8936006174018 -898000 ekin = 1.8410334890959 | erot = 2.41596980112091 | epot = -22.0792153246985 | etot = -17.8222120344817 -899000 ekin = 1.6644807831865 | erot = 3.06295573986189 | epot = -22.0050930291629 | etot = -17.2776565061145 -900000 ekin = 2.15301263014261 | erot = 2.62503812958041 | epot = -21.9769631774149 | etot = -17.1989124176919 -901000 ekin = 2.4332352507602 | erot = 2.69661561775584 | epot = -22.0455467285607 | etot = -16.9156958600446 -902000 ekin = 2.57983518470479 | erot = 2.40634661051273 | epot = -22.0504126836938 | etot = -17.0642308884763 -903000 ekin = 2.38804084084237 | erot = 2.40369143268286 | epot = -22.0548572254259 | etot = -17.2631249519006 -904000 ekin = 1.9975679938241 | erot = 3.15736733739655 | epot = -22.0783783499621 | etot = -16.9234430187414 -905000 ekin = 2.28042135995783 | erot = 2.20746001153526 | epot = -22.092475444409 | etot = -17.6045940729159 -906000 ekin = 2.49914497220397 | erot = 1.67106173041058 | epot = -22.064929274197 | etot = -17.8947225715825 -907000 ekin = 2.34170753461351 | erot = 2.16830189815579 | epot = -21.9182395193391 | etot = -17.4082300865698 -908000 ekin = 2.83101675354561 | erot = 2.39226452568029 | epot = -21.9393923471478 | etot = -16.7161110679219 -909000 ekin = 3.13519044247879 | erot = 2.07053636961477 | epot = -22.044039894957 | etot = -16.8383130828635 -910000 ekin = 2.91492350277448 | erot = 3.54269221448406 | epot = -22.1774209001616 | etot = -15.7198051829031 -911000 ekin = 1.86299522014884 | erot = 2.75425299355676 | epot = -22.2318842654016 | etot = -17.614636051696 -912000 ekin = 2.64270620869814 | erot = 1.86916034984856 | epot = -22.2816929482531 | etot = -17.7698263897064 -913000 ekin = 2.45835259040075 | erot = 2.03343540339216 | epot = -22.4051980318983 | etot = -17.9134100381054 -914000 ekin = 2.01630257583654 | erot = 3.01931541129968 | epot = -22.505580829989 | etot = -17.4699628428528 -915000 ekin = 2.73550820750709 | erot = 2.14051989379167 | epot = -22.5067223019054 | etot = -17.6306942006067 -916000 ekin = 2.38833694849903 | erot = 3.26236542376324 | epot = -22.5299732656691 | etot = -16.8792708934068 -917000 ekin = 2.21211072529668 | erot = 2.24425221182157 | epot = -22.5175498112378 | etot = -18.0611868741195 -918000 ekin = 2.11721632678553 | erot = 2.05681940825278 | epot = -22.4485798442658 | etot = -18.2745441092275 -919000 ekin = 2.6606540164524 | erot = 2.41853759346261 | epot = -22.4819256778216 | etot = -17.4027340679066 -920000 ekin = 3.26471044916532 | erot = 2.75531911342507 | epot = -22.5858600689149 | etot = -16.5658305063245 -921000 ekin = 2.72028388628926 | erot = 1.96960596371279 | epot = -22.639440275186 | etot = -17.949550425184 -922000 ekin = 1.43428549123066 | erot = 1.52428475569853 | epot = -22.6914991306332 | etot = -19.732928883704 -923000 ekin = 1.67603986848274 | erot = 1.86522020655461 | epot = -22.7510571233686 | etot = -19.2097970483312 -924000 ekin = 2.15000311118185 | erot = 1.53327070095754 | epot = -22.722341324193 | etot = -19.0390675120536 -925000 ekin = 2.27769316315993 | erot = 1.35582914777291 | epot = -22.6317669747038 | etot = -18.9982446637709 -926000 ekin = 2.00370753803371 | erot = 2.07123237010035 | epot = -22.5811533157097 | etot = -18.5062134075756 -927000 ekin = 2.51631428248841 | erot = 1.98711239136866 | epot = -22.6957752134474 | etot = -18.1923485395903 -928000 ekin = 2.57502157703452 | erot = 2.51449316644154 | epot = -22.8486668477058 | etot = -17.7591521042298 -929000 ekin = 2.66015175923782 | erot = 1.82991995656989 | epot = -22.8894816710891 | etot = -18.3994099552814 -930000 ekin = 2.41758548277495 | erot = 2.00977019739401 | epot = -22.9023129289068 | etot = -18.4749572487379 -931000 ekin = 3.01936517399357 | erot = 2.11115283295648 | epot = -22.8598478032752 | etot = -17.7293297963251 -932000 ekin = 2.34904883629147 | erot = 1.8713492953404 | epot = -22.900230384769 | etot = -18.6798322531371 -933000 ekin = 2.16775611540091 | erot = 2.8379626481367 | epot = -22.9075292968864 | etot = -17.9018105333488 -934000 ekin = 2.17428610858913 | erot = 2.118912762995 | epot = -22.9275911153101 | etot = -18.634392243726 -935000 ekin = 2.35380058127246 | erot = 2.22719757040087 | epot = -22.9178791070039 | etot = -18.3368809553305 -936000 ekin = 2.29398857252167 | erot = 2.52122883801966 | epot = -23.0254587453495 | etot = -18.2102413348082 -937000 ekin = 2.32405492839276 | erot = 2.82571975062451 | epot = -23.1134869099966 | etot = -17.9637122309793 -938000 ekin = 2.46190818228192 | erot = 1.99586541720566 | epot = -23.1690855883853 | etot = -18.7113119888977 -939000 ekin = 2.99494633358445 | erot = 2.11200579979089 | epot = -23.1621265982256 | etot = -18.0551744648502 -940000 ekin = 3.76773061527755 | erot = 2.67954167018355 | epot = -23.1020260319689 | etot = -16.6547537465078 -941000 ekin = 3.15108874053801 | erot = 2.26610050109567 | epot = -23.0042404655516 | etot = -17.587051223918 -942000 ekin = 3.50311245643908 | erot = 1.88373602143018 | epot = -22.9671180112669 | etot = -17.5802695333976 -943000 ekin = 3.82043792465856 | erot = 2.71285823250349 | epot = -22.9404059827705 | etot = -16.4071098256084 -944000 ekin = 2.68278476017665 | erot = 2.75585489458162 | epot = -22.919058077481 | etot = -17.4804184227228 -945000 ekin = 2.55880828345199 | erot = 2.02741981318915 | epot = -22.8232630911494 | etot = -18.2370349945083 -946000 ekin = 2.47548691870273 | erot = 1.66864059361738 | epot = -22.6586979544826 | etot = -18.5145704421625 -947000 ekin = 2.41867478100658 | erot = 1.99274780926995 | epot = -22.5542133657 | etot = -18.1427907754235 -948000 ekin = 3.54970439277898 | erot = 2.57756240201335 | epot = -22.4104376157296 | etot = -16.2831708209373 -949000 ekin = 2.9858997616607 | erot = 2.44208964275301 | epot = -22.197141123001 | etot = -16.7691517185873 -950000 ekin = 1.82147308870195 | erot = 3.0508389937934 | epot = -22.0435130221227 | etot = -17.1712009396273 -951000 ekin = 2.20031505253436 | erot = 2.38004890424645 | epot = -22.0174402075992 | etot = -17.4370762508184 -952000 ekin = 2.14165422682636 | erot = 1.67045420750587 | epot = -21.9875031647927 | etot = -18.1753947304605 -953000 ekin = 2.29833469428311 | erot = 1.97349532600851 | epot = -21.9532851584681 | etot = -17.6814551381765 -954000 ekin = 1.48835290094507 | erot = 3.35692451991829 | epot = -21.8812774176255 | etot = -17.0359999967621 -955000 ekin = 1.87513794155826 | erot = 2.65898918540887 | epot = -21.7919528937349 | etot = -17.2578257667677 -956000 ekin = 1.6947359470094 | erot = 2.15427252360414 | epot = -21.7268035908356 | etot = -17.8777951202221 -957000 ekin = 1.75579814865835 | erot = 1.63901039608815 | epot = -21.7007270322021 | etot = -18.3059184874556 -958000 ekin = 1.59869777656518 | erot = 2.20104985114388 | epot = -21.7023937250484 | etot = -17.9026460973393 -959000 ekin = 2.58438881562724 | erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396 -960000 ekin = 2.53916903929276 | erot = 2.05995138561216 | epot = -21.7134163297425 | etot = -17.1142959048376 -961000 ekin = 2.28282707786747 | erot = 2.18347157951505 | epot = -21.7152390799839 | etot = -17.2489404226014 -962000 ekin = 1.65520100959905 | erot = 3.51416445242779 | epot = -21.7329558565077 | etot = -16.5635903944808 -963000 ekin = 1.99568689924178 | erot = 1.50126173817714 | epot = -21.6847527677603 | etot = -18.1878041303414 -964000 ekin = 2.18616111169191 | erot = 2.27601428306194 | epot = -21.6212716735791 | etot = -17.1590962788252 -965000 ekin = 2.12688674785305 | erot = 2.31141713690626 | epot = -21.6018715374843 | etot = -17.163567652725 -966000 ekin = 3.18043989665769 | erot = 3.42455452205087 | epot = -21.638305203769 | etot = -15.0333107850605 -967000 ekin = 3.07300409154253 | erot = 2.17511749698305 | epot = -21.5951488445701 | etot = -16.3470272560445 -968000 ekin = 2.0866315065553 | erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177 -969000 ekin = 2.26951411936363 | erot = 2.21822796004343 | epot = -21.4611553284776 | etot = -16.9734132490706 -970000 ekin = 2.49167396599781 | erot = 2.62083774678041 | epot = -21.4077353682587 | etot = -16.2952236554805 -971000 ekin = 2.497450596106 | erot = 2.64553775005008 | epot = -21.3712924820093 | etot = -16.2283041358532 -972000 ekin = 3.2069302084461 | erot = 2.47011294488449 | epot = -21.3144344371103 | etot = -15.6373912837797 -973000 ekin = 3.3593544808794 | erot = 2.62917582888826 | epot = -21.2433830591838 | etot = -15.2548527494161 -974000 ekin = 2.71069552226069 | erot = 2.13944446989065 | epot = -21.140426885518 | etot = -16.2902868933666 -975000 ekin = 1.81165819781674 | erot = 2.10218924092724 | epot = -21.0499905566304 | etot = -17.1361431178865 -976000 ekin = 2.36984742020937 | erot = 1.38488988265326 | epot = -20.9803229653516 | etot = -17.225585662489 -977000 ekin = 2.83728662155799 | erot = 3.02976542728587 | epot = -21.086860961914 | etot = -15.2198089130702 -978000 ekin = 3.14169266917129 | erot = 3.02799812032624 | epot = -21.1408187166748 | etot = -14.9711279271773 -979000 ekin = 3.63725915757345 | erot = 2.47075910077981 | epot = -21.0348329782418 | etot = -14.9268147198886 -980000 ekin = 3.42622785415584 | erot = 3.24164435781271 | epot = -20.9604411583363 | etot = -14.2925689463678 -981000 ekin = 2.9282364939793 | erot = 2.44516658563951 | epot = -20.9993890158381 | etot = -15.6259859362193 -982000 ekin = 2.04558911070081 | erot = 2.21302288881361 | epot = -21.0172581853275 | etot = -16.7586461858131 -983000 ekin = 2.56053983213182 | erot = 1.98406283304106 | epot = -21.0054554868711 | etot = -16.4608528216982 -984000 ekin = 2.31455025377678 | erot = 2.58584391470351 | epot = -21.05287489473 | etot = -16.1524807262497 -985000 ekin = 2.31703817263369 | erot = 2.99965025262552 | epot = -21.1270579315131 | etot = -15.8103695062539 -986000 ekin = 2.05103854432386 | erot = 2.1535155091137 | epot = -21.2182405597612 | etot = -17.0136865063237 -987000 ekin = 2.41899263793244 | erot = 1.58416150281502 | epot = -21.1906087726859 | etot = -17.1874546319385 -988000 ekin = 2.75135283132847 | erot = 2.70498731016256 | epot = -21.0902697836801 | etot = -15.633929642189 -989000 ekin = 2.29408577956131 | erot = 2.85656205344492 | epot = -21.0178170251466 | etot = -15.8671691921404 -990000 ekin = 2.23414139649767 | erot = 2.58987928207188 | epot = -20.9412338597722 | etot = -16.1172131812026 -991000 ekin = 2.20140095465642 | erot = 2.53421928109186 | epot = -20.8284298905317 | etot = -16.0928096547835 -992000 ekin = 1.73516341340694 | erot = 2.49726908126816 | epot = -20.8981414535471 | etot = -16.665708958872 -993000 ekin = 1.38883779880923 | erot = 1.96818984395136 | epot = -20.9939445972527 | etot = -17.6369169544921 -994000 ekin = 1.48978908674571 | erot = 2.95636513336702 | epot = -21.0608370227912 | etot = -16.6146828026784 -995000 ekin = 2.31404204513712 | erot = 1.67482961392506 | epot = -21.1264761824826 | etot = -17.1376045234204 -996000 ekin = 2.8977650484701 | erot = 2.85063328331353 | epot = -21.0879631716189 | etot = -15.3395648398353 -997000 ekin = 3.12980664910276 | erot = 2.14994147346884 | epot = -21.0789162715404 | etot = -15.7991681489688 -998000 ekin = 2.21592279552962 | erot = 3.03017611615785 | epot = -20.9989402817529 | etot = -15.7528413700655 -999000 ekin = 2.60947995309596 | erot = 1.73829419308786 | epot = -20.9136108602424 | etot = -16.5658367140585 -1000000 ekin = 2.32269547490306 | erot = 2.87794942105205 | epot = -20.9071852604882 | etot = -15.7065403645331 - 1000000 0.10323091 -1.356822 0.050122912 -1.1615306 0.00013791576 -Loop time of 36.2166 on 4 procs for 1000000 steps with 16 atoms - -Performance: 23856.477 tau/day, 27611.663 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.54933 | 13.254 | 25.208 | 308.0 | 36.60 -Bond | 0.08723 | 0.416 | 0.70003 | 44.1 | 1.15 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.659 | 2.7239 | 2.7669 | 2.4 | 7.52 -Output | 1.4e-05 | 2.25e-05 | 2.6e-05 | 0.0 | 0.00 -Modify | 0.22084 | 2.7927 | 5.3062 | 134.0 | 7.71 -Other | | 17.03 | | | 47.02 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 10 ave 12 max 8 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 39.75 ave 77 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 159 -Ave neighs/atom = 9.9375 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:36 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.1 new file mode 100644 index 0000000000..f030e0f93c --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.1 @@ -0,0 +1,1176 @@ +LAMMPS (30 Jun 2020) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.9560004 + ghost atom cutoff = 2.5 + binsize = 0.97800022, bins = 41 41 41 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +0 ekin = 0 | erot = 0 | epot = -24.5312382023597 | etot = -24.5312382023597 +Per MPI rank memory allocation (min/avg/max) = 8.008 | 8.008 | 8.008 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.14690574396998 | erot = 2.51569518930742 | epot = -24.5229788082339 | etot = -20.8603778749565 +2000 ekin = 1.45399965653676 | erot = 2.47529346761995 | epot = -24.5053413112924 | etot = -20.5760481871357 +3000 ekin = 1.98748516841538 | erot = 2.27869060236515 | epot = -24.479432022183 | etot = -20.2132562514025 +4000 ekin = 1.64496816080429 | erot = 1.81579764130658 | epot = -24.4776224042961 | etot = -21.0168566021853 +5000 ekin = 1.84895966245555 | erot = 2.72664609970378 | epot = -24.4004650506536 | etot = -19.8248592884943 +6000 ekin = 2.81982646967251 | erot = 2.27943933047792 | epot = -24.3708804580518 | etot = -19.2716146579014 +7000 ekin = 3.4295488541453 | erot = 3.06244546790251 | epot = -24.2894811609395 | etot = -17.7974868388917 +8000 ekin = 3.46902364328651 | erot = 1.87163076744154 | epot = -24.2046945377415 | etot = -18.8640401270135 +9000 ekin = 3.42624221752733 | erot = 2.19665328890067 | epot = -24.1061295133862 | etot = -18.4832340069582 +10000 ekin = 3.47261688291849 | erot = 2.11359627880933 | epot = -23.9936001795499 | etot = -18.4073870178221 +11000 ekin = 2.94815134012461 | erot = 1.68371787420979 | epot = -23.8824451066212 | etot = -19.2505758922868 +12000 ekin = 2.91661369846828 | erot = 2.44986569301244 | epot = -23.7971038712851 | etot = -18.4306244798044 +13000 ekin = 2.90452877485052 | erot = 3.15041912070996 | epot = -23.7183348836954 | etot = -17.6633869881349 +14000 ekin = 3.03173396911322 | erot = 3.20528252680661 | epot = -23.6395534566822 | etot = -17.4025369607624 +15000 ekin = 3.10924339992056 | erot = 2.34851811722898 | epot = -23.5718810747763 | etot = -18.1141195576268 +16000 ekin = 2.21129165426584 | erot = 2.77310226941398 | epot = -23.4674880203451 | etot = -18.4830940966653 +17000 ekin = 1.64364291226705 | erot = 2.11093006069599 | epot = -23.4464921197588 | etot = -19.6919191467958 +18000 ekin = 1.71575404949661 | erot = 2.18377153128382 | epot = -23.4394231359426 | etot = -19.5398975551621 +19000 ekin = 2.74802968392513 | erot = 3.43483629560937 | epot = -23.451104173519 | etot = -17.2682381939845 +20000 ekin = 2.3643229041162 | erot = 2.97756435312011 | epot = -23.4354516313364 | etot = -18.0935643741001 +21000 ekin = 3.01197341291121 | erot = 2.06047278730446 | epot = -23.4653464733578 | etot = -18.3929002731421 +22000 ekin = 2.72181189461236 | erot = 1.68043760380063 | epot = -23.499010600721 | etot = -19.0967611023081 +23000 ekin = 2.78354866420193 | erot = 2.27555762688526 | epot = -23.4149266394174 | etot = -18.3558203483302 +24000 ekin = 2.70238951268775 | erot = 2.77699460975588 | epot = -23.3727816681014 | etot = -17.8933975456577 +25000 ekin = 2.79329314290743 | erot = 1.72270284379168 | epot = -23.4092634474478 | etot = -18.8932674607487 +26000 ekin = 2.12045088758989 | erot = 2.56536846297423 | epot = -23.4001345199736 | etot = -18.7143151694095 +27000 ekin = 2.13984384122857 | erot = 2.80867896704025 | epot = -23.372540623668 | etot = -18.4240178153992 +28000 ekin = 1.83987887691915 | erot = 1.95066344021761 | epot = -23.3274470842878 | etot = -19.536904767151 +29000 ekin = 1.89211705701482 | erot = 2.1696768345372 | epot = -23.293062192394 | etot = -19.231268300842 +30000 ekin = 2.14849041779036 | erot = 2.16067509784504 | epot = -23.2773582752331 | etot = -18.9681927595977 +31000 ekin = 2.67234738212361 | erot = 2.86863391076037 | epot = -23.2995071870109 | etot = -17.7585258941269 +32000 ekin = 2.53397631055537 | erot = 2.90803809156287 | epot = -23.2362493660415 | etot = -17.7942349639233 +33000 ekin = 3.08856443970765 | erot = 2.77830373791794 | epot = -23.1957127399696 | etot = -17.328844562344 +34000 ekin = 2.34758696559903 | erot = 2.73235573196028 | epot = -23.1859092641964 | etot = -18.1059665666371 +35000 ekin = 2.37656125971695 | erot = 2.21670282442912 | epot = -23.2990352575428 | etot = -18.7057711733968 +36000 ekin = 1.91500165278598 | erot = 2.22479415969906 | epot = -23.3423509866966 | etot = -19.2025551742115 +37000 ekin = 1.90416513806792 | erot = 2.44362474415858 | epot = -23.4523097395397 | etot = -19.1045198573132 +38000 ekin = 2.64855728429901 | erot = 2.6250961281024 | epot = -23.4330562973534 | etot = -18.159402884952 +39000 ekin = 2.47023253086004 | erot = 2.94458438664745 | epot = -23.3886129152296 | etot = -17.9737959977221 +40000 ekin = 2.36649278209599 | erot = 2.21667374563979 | epot = -23.3060594391637 | etot = -18.722892911428 +41000 ekin = 2.11640638984279 | erot = 2.75431236003956 | epot = -23.296637047546 | etot = -18.4259182976636 +42000 ekin = 2.19538989967685 | erot = 2.80995153019434 | epot = -23.3287628829795 | etot = -18.3234214531083 +43000 ekin = 2.28336241709741 | erot = 1.91100961808481 | epot = -23.398154745965 | etot = -19.2037827107827 +44000 ekin = 2.43910444561977 | erot = 2.20967357150541 | epot = -23.3408075599757 | etot = -18.6920295428505 +45000 ekin = 1.99725725495469 | erot = 2.55697923716124 | epot = -23.2988802257869 | etot = -18.744643733671 +46000 ekin = 2.80179143005448 | erot = 3.94591979804991 | epot = -23.2634234091195 | etot = -16.5157121810151 +47000 ekin = 2.00831918922489 | erot = 1.99358498528542 | epot = -23.1997437408908 | etot = -19.1978395663805 +48000 ekin = 2.65343777724262 | erot = 3.19529693167641 | epot = -23.2752277173461 | etot = -17.4264930084271 +49000 ekin = 3.08609210167617 | erot = 3.098444131902 | epot = -23.3331562765622 | etot = -17.148620042984 +50000 ekin = 2.79161045816108 | erot = 3.87280243835105 | epot = -23.283716155905 | etot = -16.6193032593929 +51000 ekin = 2.63041022395737 | erot = 1.73292678860556 | epot = -23.2028735154881 | etot = -18.8395365029252 +52000 ekin = 2.18205853362573 | erot = 2.96101862628972 | epot = -23.1079417719452 | etot = -17.9648646120298 +53000 ekin = 2.3943556604873 | erot = 3.52800628354648 | epot = -23.0586505350936 | etot = -17.1362885910599 +54000 ekin = 2.12390729593688 | erot = 2.48502694765291 | epot = -22.9790932946842 | etot = -18.3701590510944 +55000 ekin = 1.95245465404747 | erot = 2.39606028736228 | epot = -23.0362462549527 | etot = -18.687731313543 +56000 ekin = 2.078586656515 | erot = 2.51006580668827 | epot = -23.0629170158575 | etot = -18.4742645526543 +57000 ekin = 2.60842664676812 | erot = 3.02172637784133 | epot = -23.0307524021856 | etot = -17.4005993775762 +58000 ekin = 2.99447041104738 | erot = 2.32823492888449 | epot = -23.0721969273868 | etot = -17.7494915874549 +59000 ekin = 2.4566598353902 | erot = 2.43942437937462 | epot = -23.0847799943358 | etot = -18.188695779571 +60000 ekin = 2.6971497663209 | erot = 1.66133214228194 | epot = -23.0332753747144 | etot = -18.6747934661116 +61000 ekin = 2.11191914746267 | erot = 1.6204782869367 | epot = -22.9667049822233 | etot = -19.234307547824 +62000 ekin = 2.11717212979171 | erot = 2.47796844210791 | epot = -22.8144212994634 | etot = -18.2192807275637 +63000 ekin = 2.72171812217735 | erot = 2.66368566253267 | epot = -22.7776567061626 | etot = -17.3922529214526 +64000 ekin = 3.22835802379379 | erot = 2.36781220330958 | epot = -22.7933861176758 | etot = -17.1972158905724 +65000 ekin = 3.64756058058813 | erot = 3.15015944023671 | epot = -22.7765851531231 | etot = -15.9788651322982 +66000 ekin = 2.66639386198067 | erot = 2.72112154754982 | epot = -22.7755021487188 | etot = -17.3879867391884 +67000 ekin = 2.38306133316432 | erot = 2.49378542212015 | epot = -22.7973748348603 | etot = -17.9205280795759 +68000 ekin = 2.52481286112851 | erot = 3.23872813661013 | epot = -22.8468557220554 | etot = -17.0833147243168 +69000 ekin = 2.60430769391747 | erot = 3.00968890211103 | epot = -22.8318824138615 | etot = -17.217885817833 +70000 ekin = 2.72529278847958 | erot = 2.96912272855297 | epot = -22.9182544554594 | etot = -17.2238389384268 +71000 ekin = 2.30851064297996 | erot = 2.44510178131689 | epot = -23.110146286175 | etot = -18.3565338618781 +72000 ekin = 1.86333205174444 | erot = 2.21918738219008 | epot = -23.2088713208781 | etot = -19.1263518869436 +73000 ekin = 1.97363737837151 | erot = 2.92039675389546 | epot = -23.3456188157452 | etot = -18.4515846834783 +74000 ekin = 2.03973663696274 | erot = 2.44352827046787 | epot = -23.3706565736274 | etot = -18.8873916661968 +75000 ekin = 2.13029836638111 | erot = 2.25069247013825 | epot = -23.3468514357058 | etot = -18.9658605991864 +76000 ekin = 1.86911909276267 | erot = 1.88174803064112 | epot = -23.3433063511182 | etot = -19.5924392277144 +77000 ekin = 2.8311971230152 | erot = 1.4764600924275 | epot = -23.3736217515866 | etot = -19.0659645361439 +78000 ekin = 3.02331647633308 | erot = 3.49408579644919 | epot = -23.4257428368656 | etot = -16.9083405640833 +79000 ekin = 3.51133596793171 | erot = 2.66043649565033 | epot = -23.4320673594166 | etot = -17.2602948958345 +80000 ekin = 2.88371521187479 | erot = 1.92272084366328 | epot = -23.4437991576283 | etot = -18.6373631020903 +81000 ekin = 2.93345241699417 | erot = 2.30354045717278 | epot = -23.4023767063862 | etot = -18.1653838322193 +82000 ekin = 2.31364693930239 | erot = 1.52107123456185 | epot = -23.332732976686 | etot = -19.4980148028218 +83000 ekin = 2.79964810868887 | erot = 3.01031848157711 | epot = -23.1805490994262 | etot = -17.3705825091602 +84000 ekin = 3.14238697097954 | erot = 2.54443984047462 | epot = -23.0036486008467 | etot = -17.3168217893925 +85000 ekin = 3.11037170652329 | erot = 2.81688612333738 | epot = -22.9040286513178 | etot = -16.9767708214572 +86000 ekin = 3.24614571607055 | erot = 2.4691668527709 | epot = -22.9115348786951 | etot = -17.1962223098536 +87000 ekin = 3.15148333101924 | erot = 2.81476071986705 | epot = -22.88497016051 | etot = -16.9187261096237 +88000 ekin = 2.79204781171839 | erot = 2.11551211421263 | epot = -22.9365333909989 | etot = -18.0289734650679 +89000 ekin = 2.35289392365394 | erot = 3.20722667156868 | epot = -22.838834182654 | etot = -17.2787135874314 +90000 ekin = 2.37582791595297 | erot = 2.35376824711544 | epot = -22.7759716111928 | etot = -18.0463754481244 +91000 ekin = 2.11229902300038 | erot = 2.49991596560396 | epot = -22.7428668079145 | etot = -18.1306518193102 +92000 ekin = 2.18222080456226 | erot = 2.12578389554434 | epot = -22.6742877211503 | etot = -18.3662830210437 +93000 ekin = 2.21095150681925 | erot = 3.26438303982222 | epot = -22.5594438754277 | etot = -17.0841093287862 +94000 ekin = 2.12232737083461 | erot = 3.41982221867449 | epot = -22.5731643271249 | etot = -17.0310147376158 +95000 ekin = 1.85629034286763 | erot = 1.96410759501716 | epot = -22.59538207669 | etot = -18.7749841388052 +96000 ekin = 2.39869119547858 | erot = 2.71927150056489 | epot = -22.6306283736797 | etot = -17.5126656776363 +97000 ekin = 2.66273024813647 | erot = 1.89080412966723 | epot = -22.6359449758314 | etot = -18.0824105980277 +98000 ekin = 2.85072927082227 | erot = 1.60816717415087 | epot = -22.7177273012906 | etot = -18.2588308563174 +99000 ekin = 2.83238909889775 | erot = 2.47205959733049 | epot = -22.8003244534363 | etot = -17.495875757208 +100000 ekin = 2.41865993058067 | erot = 2.0598579213647 | epot = -22.9852243238147 | etot = -18.5067064718694 +101000 ekin = 2.54841697870327 | erot = 2.36461883832458 | epot = -23.0633841926615 | etot = -18.1503483756336 +102000 ekin = 2.54594946615645 | erot = 2.86139475908785 | epot = -23.1098219772669 | etot = -17.7024777520226 +103000 ekin = 2.13582591081888 | erot = 2.12361330514722 | epot = -23.1354410963672 | etot = -18.8760018804011 +104000 ekin = 2.21385815248422 | erot = 2.29274274660023 | epot = -23.0865139718305 | etot = -18.5799130727461 +105000 ekin = 2.44889646860174 | erot = 2.75107727112909 | epot = -23.0544140778533 | etot = -17.8544403381225 +106000 ekin = 1.95956756411726 | erot = 2.3209345631325 | epot = -23.0430612833128 | etot = -18.7625591560631 +107000 ekin = 2.27802020438547 | erot = 2.08909400930221 | epot = -23.0686930034876 | etot = -18.7015787897999 +108000 ekin = 1.90572708538444 | erot = 3.13702334473575 | epot = -23.0271860838353 | etot = -17.9844356537151 +109000 ekin = 2.39380259291066 | erot = 2.22054516746467 | epot = -23.0249223512454 | etot = -18.41057459087 +110000 ekin = 2.26587242950359 | erot = 2.25607481649737 | epot = -23.039981892631 | etot = -18.51803464663 +111000 ekin = 2.15727458703525 | erot = 1.98358283370136 | epot = -23.0767942184013 | etot = -18.9359367976647 +112000 ekin = 2.3828169618658 | erot = 2.69686827828485 | epot = -23.1107895116834 | etot = -18.0311042715327 +113000 ekin = 2.8101781075741 | erot = 2.59950194588724 | epot = -23.0287341179313 | etot = -17.6190540644699 +114000 ekin = 2.35455919019172 | erot = 3.20470938308889 | epot = -22.9694690534849 | etot = -17.4102004802043 +115000 ekin = 2.4406692440432 | erot = 1.89109901084122 | epot = -22.9284259454167 | etot = -18.5966576905323 +116000 ekin = 2.31064767487137 | erot = 2.83979549060621 | epot = -22.9485617435445 | etot = -17.7981185780669 +117000 ekin = 2.08937942523073 | erot = 2.22599804456159 | epot = -22.8649871463364 | etot = -18.5496096765441 +118000 ekin = 2.13839981510475 | erot = 2.6042059558218 | epot = -22.7656872587424 | etot = -18.0230814878159 +119000 ekin = 2.82390266451549 | erot = 2.20939391190357 | epot = -22.7729728906623 | etot = -17.7396763142432 +120000 ekin = 2.01401322106231 | erot = 2.48866024138323 | epot = -22.6353588152779 | etot = -18.1326853528324 +121000 ekin = 2.38145077479306 | erot = 3.12007697133009 | epot = -22.5496980171072 | etot = -17.048170270984 +122000 ekin = 3.27512287434745 | erot = 3.22243197902324 | epot = -22.5766115874577 | etot = -16.079056734087 +123000 ekin = 2.81132514620283 | erot = 2.86307874434964 | epot = -22.6263844574797 | etot = -16.9519805669272 +124000 ekin = 2.19849534367232 | erot = 2.58327740029555 | epot = -22.632926922485 | etot = -17.8511541785171 +125000 ekin = 1.9938456811927 | erot = 1.90953618390393 | epot = -22.6331404835376 | etot = -18.7297586184409 +126000 ekin = 2.42731825528385 | erot = 2.87237001426948 | epot = -22.6106846507781 | etot = -17.3109963812248 +127000 ekin = 1.95505736761304 | erot = 2.81720121527978 | epot = -22.5579301674971 | etot = -17.7856715846043 +128000 ekin = 2.10594260964226 | erot = 2.01356984269814 | epot = -22.4981321684107 | etot = -18.3786197160703 +129000 ekin = 2.55520588445759 | erot = 2.57894735511156 | epot = -22.559207781978 | etot = -17.4250545424089 +130000 ekin = 2.86259834978311 | erot = 2.18965938451607 | epot = -22.5770466332128 | etot = -17.5247888989136 +131000 ekin = 2.86321076870393 | erot = 1.66847645340269 | epot = -22.529949359668 | etot = -17.9982621375613 +132000 ekin = 2.93426604771556 | erot = 3.00425629789163 | epot = -22.5601802720307 | etot = -16.6216579264235 +133000 ekin = 3.65754901201543 | erot = 1.43666262449492 | epot = -22.6237662747263 | etot = -17.529554638216 +134000 ekin = 2.18898923715712 | erot = 2.33049897457535 | epot = -22.7470394091699 | etot = -18.2275511974375 +135000 ekin = 2.03823330514395 | erot = 2.69291476269712 | epot = -22.8900275663634 | etot = -18.1588794985223 +136000 ekin = 2.6538713732039 | erot = 2.40958876583255 | epot = -22.9857440078583 | etot = -17.9222838688218 +137000 ekin = 3.12283566057286 | erot = 3.49983145404452 | epot = -23.0096984445474 | etot = -16.3870313299301 +138000 ekin = 2.45014875520084 | erot = 2.4508647359669 | epot = -23.0794084265037 | etot = -18.178394935336 +139000 ekin = 2.03608492985731 | erot = 1.97462403722722 | epot = -23.178945590097 | etot = -19.1682366230125 +140000 ekin = 2.8375811142686 | erot = 2.49376841321459 | epot = -23.298440206365 | etot = -17.9670906788818 +141000 ekin = 2.83405987670134 | erot = 2.48065309139941 | epot = -23.4226619452758 | etot = -18.107948977175 +142000 ekin = 3.19333498685692 | erot = 3.17336002986012 | epot = -23.3250285546098 | etot = -16.9583335378927 +143000 ekin = 2.2053085459229 | erot = 2.51795869911564 | epot = -23.4007031674318 | etot = -18.6774359223932 +144000 ekin = 3.13477789699627 | erot = 2.69612114268137 | epot = -23.3846120043903 | etot = -17.5537129647126 +145000 ekin = 3.05703751181504 | erot = 2.77857540632303 | epot = -23.3935227778029 | etot = -17.5579098596648 +146000 ekin = 3.56567491078422 | erot = 1.97456126200808 | epot = -23.3912044699534 | etot = -17.8509682971611 +147000 ekin = 2.62692101320613 | erot = 2.7990853604292 | epot = -23.4731299563114 | etot = -18.0471235826761 +148000 ekin = 2.45471110479969 | erot = 1.97948594654501 | epot = -23.5390482551317 | etot = -19.104851203787 +149000 ekin = 2.91425191756495 | erot = 2.34219263228086 | epot = -23.5494392195753 | etot = -18.2929946697295 +150000 ekin = 2.11267470955651 | erot = 3.15139951917672 | epot = -23.456213233303 | etot = -18.1921390045698 +151000 ekin = 1.89283581343662 | erot = 2.39812863380885 | epot = -23.3591999925057 | etot = -19.0682355452602 +152000 ekin = 2.40790737144431 | erot = 2.01427800135936 | epot = -23.2626112351643 | etot = -18.8404258623606 +153000 ekin = 2.05155784053096 | erot = 2.23618306870396 | epot = -23.2634856578898 | etot = -18.9757447486549 +154000 ekin = 2.51778354567736 | erot = 3.20314773898096 | epot = -23.2975528150325 | etot = -17.5766215303742 +155000 ekin = 2.00284429469695 | erot = 2.89937315438495 | epot = -23.3218945133551 | etot = -18.4196770642732 +156000 ekin = 1.91144554872485 | erot = 2.99821559619451 | epot = -23.2209466091476 | etot = -18.3112854642282 +157000 ekin = 2.43182251041877 | erot = 1.62406041783895 | epot = -23.1045847485264 | etot = -19.0487018202686 +158000 ekin = 2.09298289420886 | erot = 2.6766289229666 | epot = -23.031927214759 | etot = -18.2623153975835 +159000 ekin = 2.20764198734381 | erot = 2.83616967442204 | epot = -22.9227666897823 | etot = -17.8789550280164 +160000 ekin = 2.21243983900826 | erot = 2.20003736549807 | epot = -22.9543660393476 | etot = -18.5418888348412 +161000 ekin = 2.45073410895006 | erot = 2.43388496890226 | epot = -22.9636574775946 | etot = -18.0790383997422 +162000 ekin = 2.17367299341061 | erot = 2.69488535843695 | epot = -23.0527030224094 | etot = -18.1841446705618 +163000 ekin = 1.6416624121019 | erot = 2.84097373738807 | epot = -23.1292124278341 | etot = -18.6465762783441 +164000 ekin = 1.67565049116239 | erot = 2.68380704848371 | epot = -23.1590424140942 | etot = -18.7995848744481 +165000 ekin = 2.42206226766745 | erot = 2.72988204300635 | epot = -23.1799778993767 | etot = -18.0280335887029 +166000 ekin = 3.14880802219226 | erot = 2.84384837642053 | epot = -23.2429974571314 | etot = -17.2503410585186 +167000 ekin = 2.25647190185324 | erot = 2.22025584454645 | epot = -23.3152815140534 | etot = -18.8385537676537 +168000 ekin = 2.05307577726746 | erot = 1.92982813234681 | epot = -23.3121709078534 | etot = -19.3292669982392 +169000 ekin = 2.25333032487684 | erot = 2.03837973951729 | epot = -23.3314587534472 | etot = -19.0397486890531 +170000 ekin = 3.24025514660291 | erot = 2.68054613971874 | epot = -23.2656213247604 | etot = -17.3448200384388 +171000 ekin = 3.26091283919611 | erot = 2.31337270355485 | epot = -23.30671463487 | etot = -17.732429092119 +172000 ekin = 3.71728985541098 | erot = 2.37762994657772 | epot = -23.3035184476851 | etot = -17.2085986456964 +173000 ekin = 3.15518229037533 | erot = 2.74844421936228 | epot = -23.2758116201384 | etot = -17.3721851104007 +174000 ekin = 2.99648976213193 | erot = 1.71811302453253 | epot = -23.1981882260451 | etot = -18.4835854393806 +175000 ekin = 2.57240965973333 | erot = 2.55046855203897 | epot = -23.1014541624941 | etot = -17.9785759507218 +176000 ekin = 1.93852156602125 | erot = 2.47332967602318 | epot = -23.1368569455589 | etot = -18.7250057035145 +177000 ekin = 2.80960374115401 | erot = 1.95409121605924 | epot = -23.0982934782514 | etot = -18.3345985210382 +178000 ekin = 2.33244636491393 | erot = 2.27408462832222 | epot = -23.0825224910612 | etot = -18.4759914978251 +179000 ekin = 2.13982176908862 | erot = 2.89346836042849 | epot = -23.0763356798213 | etot = -18.0430455503042 +180000 ekin = 2.207400927993 | erot = 1.5562703232207 | epot = -23.0740416866628 | etot = -19.3103704354491 +181000 ekin = 2.12924843078766 | erot = 3.48717124411563 | epot = -22.9481791847174 | etot = -17.3317595098141 +182000 ekin = 1.86429514249569 | erot = 2.12691540074977 | epot = -22.8573607952401 | etot = -18.8661502519946 +183000 ekin = 2.49432213049246 | erot = 1.94397526976538 | epot = -22.8739996678934 | etot = -18.4357022676356 +184000 ekin = 2.32559536618148 | erot = 2.16188851089671 | epot = -22.8801350202001 | etot = -18.3926511431219 +185000 ekin = 3.43221902743033 | erot = 2.76663819243887 | epot = -22.7961878859294 | etot = -16.5973306660602 +186000 ekin = 3.27655677826301 | erot = 2.10542412812558 | epot = -22.5860615279726 | etot = -17.204080621584 +187000 ekin = 3.21808565073807 | erot = 3.12646745373177 | epot = -22.4680437052799 | etot = -16.1234906008101 +188000 ekin = 3.29470028080779 | erot = 2.71885909254934 | epot = -22.4777213671005 | etot = -16.4641619937434 +189000 ekin = 2.29225438861808 | erot = 2.15238017837044 | epot = -22.4423181907693 | etot = -17.9976836237808 +190000 ekin = 2.31172879251782 | erot = 1.69869193216314 | epot = -22.4421736779848 | etot = -18.4317529533038 +191000 ekin = 2.44737449537105 | erot = 1.95471142288415 | epot = -22.4940636736618 | etot = -18.0919777554066 +192000 ekin = 2.65685760576573 | erot = 2.49493427834054 | epot = -22.551770059613 | etot = -17.3999781755067 +193000 ekin = 2.01491600271975 | erot = 2.53697801257504 | epot = -22.611413796154 | etot = -18.0595197808592 +194000 ekin = 2.13098665262876 | erot = 2.65162788921838 | epot = -22.6516249427401 | etot = -17.869010400893 +195000 ekin = 2.15880156426523 | erot = 2.30285156951273 | epot = -22.6801152411448 | etot = -18.2184621073669 +196000 ekin = 2.26045454251242 | erot = 1.7400410306741 | epot = -22.6243696974319 | etot = -18.6238741242454 +197000 ekin = 2.08353851799175 | erot = 2.84019387252897 | epot = -22.5254653541291 | etot = -17.6017329636084 +198000 ekin = 2.40254425598167 | erot = 1.59510544084176 | epot = -22.4875571568747 | etot = -18.4899074600513 +199000 ekin = 2.32315315727966 | erot = 1.64758309421108 | epot = -22.3940543169462 | etot = -18.4233180654554 +200000 ekin = 1.9344201599962 | erot = 2.09946369983286 | epot = -22.3163824882501 | etot = -18.282498628421 +201000 ekin = 2.25758946372665 | erot = 1.57318447391795 | epot = -22.2162199013465 | etot = -18.3854459637019 +202000 ekin = 2.14286142871167 | erot = 1.84411011823104 | epot = -22.0782645916587 | etot = -18.0912930447159 +203000 ekin = 1.82640790776851 | erot = 3.05975799451598 | epot = -21.9788881819889 | etot = -17.0927222797045 +204000 ekin = 1.62851140603835 | erot = 1.97764157787611 | epot = -21.9332382928783 | etot = -18.3270853089638 +205000 ekin = 1.25482843048893 | erot = 2.20166998646264 | epot = -21.8845360273862 | etot = -18.4280376104346 +206000 ekin = 1.73414183779997 | erot = 1.82150010232861 | epot = -21.8773801883845 | etot = -18.321738248256 +207000 ekin = 1.94750322930568 | erot = 2.48531516705681 | epot = -21.9295431113514 | etot = -17.496724714989 +208000 ekin = 2.09568882924412 | erot = 3.03912830731326 | epot = -22.0166563659434 | etot = -16.881839229386 +209000 ekin = 2.64700139449842 | erot = 2.33696819850967 | epot = -22.1001648259952 | etot = -17.1161952329871 +210000 ekin = 2.84808049130809 | erot = 3.0333180373391 | epot = -22.1925404483828 | etot = -16.3111419197356 +211000 ekin = 1.9735208459781 | erot = 2.67635943704183 | epot = -22.2979529780579 | etot = -17.648072695038 +212000 ekin = 1.60231135436244 | erot = 2.66527693950093 | epot = -22.3334257809678 | etot = -18.0658374871044 +213000 ekin = 1.33634411107147 | erot = 2.64593792571916 | epot = -22.4180515625624 | etot = -18.4357695257718 +214000 ekin = 2.2947085637024 | erot = 1.7654025455793 | epot = -22.5146947473979 | etot = -18.4545836381162 +215000 ekin = 2.54235331845419 | erot = 2.59070032226104 | epot = -22.5977548514775 | etot = -17.4647012107623 +216000 ekin = 2.50726683350059 | erot = 2.07957683306215 | epot = -22.6514435658203 | etot = -18.0645998992575 +217000 ekin = 2.56666688563484 | erot = 2.10721620203285 | epot = -22.7585726045596 | etot = -18.0846895168919 +218000 ekin = 2.3809214758614 | erot = 2.40889946821003 | epot = -22.7858427946485 | etot = -17.996021850577 +219000 ekin = 2.62297703802767 | erot = 1.72015460606372 | epot = -22.8179577818034 | etot = -18.474826137712 +220000 ekin = 2.04452501529803 | erot = 2.48366646228854 | epot = -22.8152593234185 | etot = -18.2870678458319 +221000 ekin = 2.016790382988 | erot = 1.92179513943576 | epot = -22.7675242743918 | etot = -18.8289387519681 +222000 ekin = 2.48246285927141 | erot = 2.69662232500728 | epot = -22.6922041676861 | etot = -17.5131189834074 +223000 ekin = 2.07315316544961 | erot = 2.59399918829032 | epot = -22.6977764075015 | etot = -18.0306240537616 +224000 ekin = 2.13964582929342 | erot = 2.15545737968983 | epot = -22.6791813082171 | etot = -18.3840780992338 +225000 ekin = 2.4443131371706 | erot = 3.02968637363015 | epot = -22.6416871024202 | etot = -17.1676875916194 +226000 ekin = 2.14901519929161 | erot = 2.34793235846519 | epot = -22.69101275787 | etot = -18.1940652001132 +227000 ekin = 2.85261296673757 | erot = 2.16469654263134 | epot = -22.6647959494624 | etot = -17.6474864400935 +228000 ekin = 2.0542557730781 | erot = 2.41859943175188 | epot = -22.648254263469 | etot = -18.175399058639 +229000 ekin = 1.71712866311074 | erot = 2.00134448676601 | epot = -22.656184548909 | etot = -18.9377113990323 +230000 ekin = 2.93835687549904 | erot = 2.52588891439014 | epot = -22.686473096368 | etot = -17.2222273064788 +231000 ekin = 3.65320646645271 | erot = 2.50996334898014 | epot = -22.6663620829857 | etot = -16.5031922675529 +232000 ekin = 2.74858319742744 | erot = 2.15737431011052 | epot = -22.7650781743548 | etot = -17.8591206668168 +233000 ekin = 2.20526469100055 | erot = 1.96946858309177 | epot = -22.808033211882 | etot = -18.6332999377897 +234000 ekin = 3.0329543267647 | erot = 1.91197211768344 | epot = -22.7639916522477 | etot = -17.8190652077996 +235000 ekin = 2.67265278717495 | erot = 2.49323486871604 | epot = -22.8047732486684 | etot = -17.6388855927774 +236000 ekin = 2.45357393436119 | erot = 2.51245746374309 | epot = -22.7782827985553 | etot = -17.812251400451 +237000 ekin = 2.58384683986252 | erot = 2.47764708446689 | epot = -22.8498966602044 | etot = -17.788402735875 +238000 ekin = 2.48850542531642 | erot = 2.95888408934022 | epot = -22.8461058630726 | etot = -17.3987163484159 +239000 ekin = 2.5081973607743 | erot = 2.88284977556179 | epot = -22.8253656494842 | etot = -17.4343185131481 +240000 ekin = 2.80266521029648 | erot = 2.42429156361948 | epot = -22.7822778944155 | etot = -17.5553211204995 +241000 ekin = 2.22400241744572 | erot = 2.47541442439962 | epot = -22.708502965295 | etot = -18.0090861234496 +242000 ekin = 2.1369278840666 | erot = 3.31767605383442 | epot = -22.6765710785147 | etot = -17.2219671406136 +243000 ekin = 2.31455276379189 | erot = 1.97486717843967 | epot = -22.6835713954336 | etot = -18.3941514532021 +244000 ekin = 2.08913537180933 | erot = 2.74057497391117 | epot = -22.6588502228669 | etot = -17.8291398771464 +245000 ekin = 2.13326066848594 | erot = 2.26727722045252 | epot = -22.5891755212551 | etot = -18.1886376323167 +246000 ekin = 1.98597399772947 | erot = 2.24414289909305 | epot = -22.581751166757 | etot = -18.3516342699345 +247000 ekin = 1.7029908245814 | erot = 2.65850843105303 | epot = -22.5730238533539 | etot = -18.2115245977195 +248000 ekin = 2.17045477909461 | erot = 2.21012477326125 | epot = -22.6387048466336 | etot = -18.2581252942777 +249000 ekin = 2.19972531736336 | erot = 2.93804177761671 | epot = -22.667836810757 | etot = -17.530069715777 +250000 ekin = 2.30859844416928 | erot = 2.87484738519315 | epot = -22.7208193440242 | etot = -17.5373735146618 +251000 ekin = 3.15133859857999 | erot = 2.3610033133862 | epot = -22.7532913869796 | etot = -17.2409494750134 +252000 ekin = 2.10711705767907 | erot = 2.93803244308709 | epot = -22.8141998177766 | etot = -17.7690503170104 +253000 ekin = 1.81446587076888 | erot = 3.64847052994272 | epot = -22.7589188116659 | etot = -17.2959824109543 +254000 ekin = 2.38246471864852 | erot = 2.74330406814437 | epot = -22.637470157389 | etot = -17.5117013705961 +255000 ekin = 2.82281981879266 | erot = 2.17751399966926 | epot = -22.6480625048929 | etot = -17.647728686431 +256000 ekin = 2.91721347856852 | erot = 2.29499077181347 | epot = -22.7096621530392 | etot = -17.4974579026573 +257000 ekin = 2.82748375072692 | erot = 3.52099588673786 | epot = -22.6484013012936 | etot = -16.2999216638288 +258000 ekin = 2.19992203178142 | erot = 2.12042549810482 | epot = -22.6612060734149 | etot = -18.3408585435286 +259000 ekin = 2.13920518349551 | erot = 2.2459631658656 | epot = -22.6156265174457 | etot = -18.2304581680846 +260000 ekin = 2.4332113427451 | erot = 2.77503683051912 | epot = -22.6321520875833 | etot = -17.4239039143191 +261000 ekin = 2.05779939929259 | erot = 2.13973837948785 | epot = -22.6823931019282 | etot = -18.4848553231477 +262000 ekin = 2.79110837358257 | erot = 2.25626689025766 | epot = -22.7214681566511 | etot = -17.6740928928109 +263000 ekin = 2.78883106934821 | erot = 1.69356075172848 | epot = -22.7142967476141 | etot = -18.2319049265375 +264000 ekin = 2.20259381207698 | erot = 1.55086518385097 | epot = -22.6762941554802 | etot = -18.9228351595523 +265000 ekin = 2.0317762551793 | erot = 2.12583868325911 | epot = -22.712761701767 | etot = -18.5551467633286 +266000 ekin = 2.50197151162485 | erot = 2.91236336851854 | epot = -22.8558243132671 | etot = -17.4414894331237 +267000 ekin = 2.26171294775303 | erot = 1.4691550288396 | epot = -22.8708165336687 | etot = -19.1399485570761 +268000 ekin = 2.44836854545511 | erot = 2.9937425626706 | epot = -22.7570882008955 | etot = -17.3149770927698 +269000 ekin = 1.58300780634396 | erot = 3.22395730855789 | epot = -22.3907113081099 | etot = -17.5837461932081 +270000 ekin = 2.32322184760979 | erot = 3.06382421219438 | epot = -22.3881691749602 | etot = -17.001123115156 +271000 ekin = 3.60469687596824 | erot = 1.9797358598963 | epot = -22.4683966465291 | etot = -16.8839639106645 +272000 ekin = 3.51923106402285 | erot = 2.03023285354504 | epot = -22.4603583954676 | etot = -16.9108944778997 +273000 ekin = 2.11482184852541 | erot = 2.44627955820304 | epot = -22.3849709951286 | etot = -17.8238695884002 +274000 ekin = 1.92099330523926 | erot = 1.84100701949309 | epot = -22.4079231056523 | etot = -18.64592278092 +275000 ekin = 2.00926480279114 | erot = 2.3425841103212 | epot = -22.5238525372828 | etot = -18.1720036241704 +276000 ekin = 2.63097538006804 | erot = 2.50136285103272 | epot = -22.5353755283889 | etot = -17.4030372972882 +277000 ekin = 1.82015412793384 | erot = 1.70696131852909 | epot = -22.5292430541423 | etot = -19.0021276076793 +278000 ekin = 2.01769954373528 | erot = 2.59890230516084 | epot = -22.5906588225137 | etot = -17.9740569736176 +279000 ekin = 2.25640040624717 | erot = 2.29091139708182 | epot = -22.6277099788414 | etot = -18.0803981755124 +280000 ekin = 3.04018837983384 | erot = 2.20649234309561 | epot = -22.6234289166475 | etot = -17.376748193718 +281000 ekin = 2.26774972276864 | erot = 2.21425432655914 | epot = -22.6813285841657 | etot = -18.1993245348379 +282000 ekin = 2.97313150959962 | erot = 2.86622182739124 | epot = -22.7015431862321 | etot = -16.8621898492412 +283000 ekin = 2.50361895288103 | erot = 3.01017153845275 | epot = -22.6838734010489 | etot = -17.1700829097151 +284000 ekin = 2.07988501520726 | erot = 2.53369538735043 | epot = -22.6244057852699 | etot = -18.0108253827122 +285000 ekin = 2.63544742669395 | erot = 2.22184957642688 | epot = -22.6299704571646 | etot = -17.7726734540438 +286000 ekin = 3.28190504383103 | erot = 2.59924342945106 | epot = -22.6685734662042 | etot = -16.7874249929221 +287000 ekin = 2.5201730496864 | erot = 2.47409649915194 | epot = -22.6647398556855 | etot = -17.6704703068471 +288000 ekin = 1.72383940997515 | erot = 2.2989067867213 | epot = -22.5898062623046 | etot = -18.5670600656082 +289000 ekin = 1.84179788109765 | erot = 2.70369316308707 | epot = -22.47181336009 | etot = -17.9263223159052 +290000 ekin = 1.6715135413566 | erot = 2.58080004878555 | epot = -22.4106998409513 | etot = -18.1583862508092 +291000 ekin = 1.5215220538295 | erot = 2.73428237886897 | epot = -22.3556298896499 | etot = -18.0998254569515 +292000 ekin = 1.80629028335816 | erot = 2.0852735260545 | epot = -22.4535418049614 | etot = -18.5619779955488 +293000 ekin = 2.15472126777205 | erot = 2.19759927977713 | epot = -22.5557303698456 | etot = -18.2034098222964 +294000 ekin = 2.56152704015233 | erot = 2.8613616067162 | epot = -22.6398911758506 | etot = -17.2170025289821 +295000 ekin = 2.371265169146 | erot = 3.38251794814698 | epot = -22.6865354227056 | etot = -16.9327523054126 +296000 ekin = 2.03365878847188 | erot = 2.18393142873388 | epot = -22.6560933682687 | etot = -18.438503151063 +297000 ekin = 2.49621501086621 | erot = 2.10112805919269 | epot = -22.7035635415212 | etot = -18.1062204714623 +298000 ekin = 2.77842269503177 | erot = 3.3772341506228 | epot = -22.7119153133845 | etot = -16.5562584677299 +299000 ekin = 2.67707880841785 | erot = 2.98874558313004 | epot = -22.7666464233606 | etot = -17.1008220318128 +300000 ekin = 2.27178796654212 | erot = 2.26073784829731 | epot = -22.7766831409595 | etot = -18.2441573261201 +301000 ekin = 2.20083021797287 | erot = 3.3890245069517 | epot = -22.7273506022536 | etot = -17.137495877329 +302000 ekin = 2.96489064574833 | erot = 2.84356412203241 | epot = -22.6697893088022 | etot = -16.8613345410215 +303000 ekin = 2.31874098268026 | erot = 2.61961335705569 | epot = -22.6493939125616 | etot = -17.7110395728257 +304000 ekin = 2.72610257159623 | erot = 3.02709946331765 | epot = -22.6952460519591 | etot = -16.9420440170453 +305000 ekin = 2.63459003021214 | erot = 1.919675076019 | epot = -22.6686095819004 | etot = -18.1143444756693 +306000 ekin = 2.27957015123362 | erot = 2.30903194024744 | epot = -22.6205242146107 | etot = -18.0319221231296 +307000 ekin = 2.59039939360351 | erot = 1.72550416449957 | epot = -22.5760437098146 | etot = -18.2601401517115 +308000 ekin = 2.25862282018141 | erot = 2.6613420500591 | epot = -22.4810009931421 | etot = -17.5610361229016 +309000 ekin = 2.58156867056613 | erot = 1.38162183672195 | epot = -22.4520281277666 | etot = -18.4888376204785 +310000 ekin = 2.30199887399085 | erot = 3.49424058278129 | epot = -22.4502933105603 | etot = -16.6540538537882 +311000 ekin = 1.92151496683435 | erot = 3.702621790492 | epot = -22.3972021294092 | etot = -16.7730653720828 +312000 ekin = 1.83005087613798 | erot = 2.19341081660898 | epot = -22.3720470055312 | etot = -18.3485853127842 +313000 ekin = 1.92489041812718 | erot = 1.83277045127814 | epot = -22.490802859931 | etot = -18.7331419905256 +314000 ekin = 2.09288582482849 | erot = 3.1959722998652 | epot = -22.4338118394254 | etot = -17.1449537147317 +315000 ekin = 2.16369102652801 | erot = 2.93597548628521 | epot = -22.4469736533496 | etot = -17.3473071405364 +316000 ekin = 2.09245693384264 | erot = 1.807558537396 | epot = -22.3690695710527 | etot = -18.4690540998141 +317000 ekin = 2.36588943769063 | erot = 1.70568184689724 | epot = -22.3496046632177 | etot = -18.2780333786298 +318000 ekin = 1.83301083634324 | erot = 3.09521659572646 | epot = -22.3586080730087 | etot = -17.430380640939 +319000 ekin = 1.55798533508654 | erot = 2.374400525685 | epot = -22.3769508910799 | etot = -18.4445650303083 +320000 ekin = 2.96087389710191 | erot = 2.89099773614827 | epot = -22.4288122697123 | etot = -16.5769406364621 +321000 ekin = 3.19179841293413 | erot = 2.37305905207938 | epot = -22.5447709145936 | etot = -16.9799134495801 +322000 ekin = 3.10570427346294 | erot = 3.34188038301289 | epot = -22.580443523357 | etot = -16.1328588668812 +323000 ekin = 2.22962685798083 | erot = 2.03306866549118 | epot = -22.5997373536669 | etot = -18.3370418301949 +324000 ekin = 2.28811378374166 | erot = 2.14190372685336 | epot = -22.5597352990857 | etot = -18.1297177884906 +325000 ekin = 2.85757123939544 | erot = 2.33537312761609 | epot = -22.5231085637202 | etot = -17.3301641967086 +326000 ekin = 2.30070347083078 | erot = 2.23549787294263 | epot = -22.5151413151487 | etot = -17.9789399713752 +327000 ekin = 3.29082503272818 | erot = 1.92556360043753 | epot = -22.5231816508473 | etot = -17.3067930176816 +328000 ekin = 2.38165298551354 | erot = 1.63346978078624 | epot = -22.5231376952434 | etot = -18.5080149289436 +329000 ekin = 3.46430064220694 | erot = 2.33095343034691 | epot = -22.4569686289904 | etot = -16.6617145564365 +330000 ekin = 3.03486739022287 | erot = 2.39278089551369 | epot = -22.3332523924126 | etot = -16.905604106676 +331000 ekin = 2.30557375971102 | erot = 2.07089271354998 | epot = -22.2503996798711 | etot = -17.8739332066101 +332000 ekin = 1.60842407147764 | erot = 3.110396890796 | epot = -22.2247256358723 | etot = -17.5059046735987 +333000 ekin = 1.87112469334644 | erot = 3.30899727462101 | epot = -22.130065759788 | etot = -16.9499437918205 +334000 ekin = 2.39344914466899 | erot = 2.11606499087986 | epot = -22.052515122119 | etot = -17.5430009865702 +335000 ekin = 2.58946334556546 | erot = 2.68851920162594 | epot = -21.971164793944 | etot = -16.6931822467526 +336000 ekin = 2.41988877667505 | erot = 2.41525912575628 | epot = -21.8441556082519 | etot = -17.0090077058205 +337000 ekin = 2.33064340197969 | erot = 2.60509084649572 | epot = -21.8962678452425 | etot = -16.9605335967671 +338000 ekin = 1.96206714975463 | erot = 1.65377379268676 | epot = -21.8484931449949 | etot = -18.2326522025535 +339000 ekin = 1.55631939970369 | erot = 2.24373622444027 | epot = -21.8253755182891 | etot = -18.0253198941451 +340000 ekin = 2.70749090548453 | erot = 2.95739933680002 | epot = -21.8243135462175 | etot = -16.1594233039329 +341000 ekin = 2.44634541815133 | erot = 1.84695948440237 | epot = -21.9282158516816 | etot = -17.6349109491279 +342000 ekin = 2.51784295345496 | erot = 2.73626675676614 | epot = -21.9579426326808 | etot = -16.7038329224596 +343000 ekin = 3.41670961674692 | erot = 2.43111012770705 | epot = -21.9935092107186 | etot = -16.1456894662647 +344000 ekin = 2.58780800263767 | erot = 1.6930389050268 | epot = -22.0715354699269 | etot = -17.7906885622624 +345000 ekin = 2.57576456033189 | erot = 1.99487459437559 | epot = -22.1796629942929 | etot = -17.6090238395854 +346000 ekin = 2.40404980880465 | erot = 2.31288728866961 | epot = -22.1855258065435 | etot = -17.4685887090693 +347000 ekin = 2.28146784424865 | erot = 2.74513531512625 | epot = -22.2205619484594 | etot = -17.1939587890845 +348000 ekin = 2.26319568262242 | erot = 2.43454354691427 | epot = -22.2148038230762 | etot = -17.5170645935395 +349000 ekin = 1.98764147715107 | erot = 2.21856918820044 | epot = -22.2333110495202 | etot = -18.0271003841687 +350000 ekin = 2.08440088155067 | erot = 2.55841250738978 | epot = -22.2541078972618 | etot = -17.6112945083214 +351000 ekin = 2.38201758452314 | erot = 2.17974220056875 | epot = -22.2647718284383 | etot = -17.7030120433464 +352000 ekin = 2.75130853950625 | erot = 2.25801401818502 | epot = -22.2226031541769 | etot = -17.2132805964856 +353000 ekin = 2.39316894458245 | erot = 1.9622692189896 | epot = -22.1905585968626 | etot = -17.8351204332906 +354000 ekin = 2.60613964367264 | erot = 2.45699958173639 | epot = -22.0741463551659 | etot = -17.0110071297569 +355000 ekin = 1.80064206533144 | erot = 2.59773518186197 | epot = -22.011221342413 | etot = -17.6128440952196 +356000 ekin = 2.37699640398752 | erot = 3.09710102021834 | epot = -22.0299491911754 | etot = -16.5558517669695 +357000 ekin = 2.50986884955702 | erot = 1.91180399130884 | epot = -22.0481853325197 | etot = -17.6265124916538 +358000 ekin = 2.12558610604631 | erot = 2.6479682554889 | epot = -21.9447638703624 | etot = -17.1712095088272 +359000 ekin = 2.22688919900624 | erot = 2.23931556284384 | epot = -21.8085491928632 | etot = -17.3423444310132 +360000 ekin = 3.13527943466207 | erot = 2.8147567946821 | epot = -21.7902147579702 | etot = -15.840178528626 +361000 ekin = 2.71487331879396 | erot = 2.8877144694031 | epot = -21.8322461119152 | etot = -16.2296583237181 +362000 ekin = 2.515817675735 | erot = 3.0246147355251 | epot = -21.8359960107676 | etot = -16.2955635995075 +363000 ekin = 2.70354655291949 | erot = 2.04948095390169 | epot = -21.8699556802982 | etot = -17.116928173477 +364000 ekin = 2.34554467024059 | erot = 1.36382458642029 | epot = -21.9151567775916 | etot = -18.2057875209307 +365000 ekin = 2.00291957865484 | erot = 2.38153585819252 | epot = -21.8681661882236 | etot = -17.4837107513762 +366000 ekin = 2.16416218280056 | erot = 2.11489166860241 | epot = -21.7862692661643 | etot = -17.5072154147613 +367000 ekin = 2.90642004514044 | erot = 2.66688606213217 | epot = -21.7352532339732 | etot = -16.1619471267006 +368000 ekin = 2.23185601684558 | erot = 2.34205881571908 | epot = -21.7124134746584 | etot = -17.1384986420937 +369000 ekin = 2.15521118053823 | erot = 2.93659164111176 | epot = -21.6437028615637 | etot = -16.5519000399137 +370000 ekin = 2.4198441869984 | erot = 1.73242712802795 | epot = -21.6676625868509 | etot = -17.5153912718245 +371000 ekin = 2.30492028429812 | erot = 2.61127763357756 | epot = -21.6509011744132 | etot = -16.7347032565375 +372000 ekin = 2.96963579911545 | erot = 1.88141866012236 | epot = -21.6391346229962 | etot = -16.7880801637584 +373000 ekin = 3.14075275331208 | erot = 2.93731686024779 | epot = -21.6868881994144 | etot = -15.6088185858545 +374000 ekin = 3.04463795536237 | erot = 3.14447085467475 | epot = -21.7931849017047 | etot = -15.6040760916676 +375000 ekin = 2.39986353169888 | erot = 2.66264703557189 | epot = -21.7551227714398 | etot = -16.692612204169 +376000 ekin = 2.55064647974443 | erot = 2.67473669587464 | epot = -21.696903880931 | etot = -16.4715207053119 +377000 ekin = 2.8852049591096 | erot = 2.18098614239663 | epot = -21.6952272659367 | etot = -16.6290361644304 +378000 ekin = 2.45289138323383 | erot = 2.10679058068883 | epot = -21.7288468051836 | etot = -17.1691648412609 +379000 ekin = 2.53609345690701 | erot = 1.90940679695127 | epot = -21.7506211345922 | etot = -17.3051208807339 +380000 ekin = 2.72283735812631 | erot = 3.24838500978278 | epot = -21.7463635962089 | etot = -15.7751412282998 +381000 ekin = 2.45462865405655 | erot = 2.38504307590766 | epot = -21.7562222022035 | etot = -16.9165504722393 +382000 ekin = 1.80283057853964 | erot = 2.1374935723038 | epot = -21.6701942835523 | etot = -17.7298701327088 +383000 ekin = 1.73467369524417 | erot = 2.3108192426649 | epot = -21.6923619844203 | etot = -17.6468690465113 +384000 ekin = 1.9342846276238 | erot = 2.70905668846398 | epot = -21.7127338523707 | etot = -17.0693925362829 +385000 ekin = 1.68998612656995 | erot = 1.64115683316309 | epot = -21.7718687316805 | etot = -18.4407257719475 +386000 ekin = 1.78400139488241 | erot = 1.74778393778735 | epot = -21.836680877067 | etot = -18.3048955443972 +387000 ekin = 2.07818501197508 | erot = 2.07807279268733 | epot = -21.832055454303 | etot = -17.6757976496406 +388000 ekin = 1.66290950060047 | erot = 2.60797351732765 | epot = -21.8118307069785 | etot = -17.5409476890504 +389000 ekin = 2.21198900204585 | erot = 2.23421390729077 | epot = -21.7427524360538 | etot = -17.2965495267171 +390000 ekin = 1.66652818866883 | erot = 2.31347723913494 | epot = -21.7301442799172 | etot = -17.7501388521135 +391000 ekin = 1.8533948354001 | erot = 3.3132884098265 | epot = -21.8115260458304 | etot = -16.6448428006038 +392000 ekin = 1.58742216104324 | erot = 2.82110846571971 | epot = -21.8293545192998 | etot = -17.4208238925368 +393000 ekin = 2.11722620613808 | erot = 2.34344765418119 | epot = -21.8696915886196 | etot = -17.4090177283003 +394000 ekin = 1.75812741619619 | erot = 2.82419425154452 | epot = -21.8924899919106 | etot = -17.3101683241699 +395000 ekin = 1.65095705493153 | erot = 2.81412301374871 | epot = -21.9536401970573 | etot = -17.488560128377 +396000 ekin = 1.73767503056944 | erot = 2.21765951200349 | epot = -22.1029546817349 | etot = -18.147620139162 +397000 ekin = 1.77674477730128 | erot = 2.32452598687485 | epot = -22.2130001775225 | etot = -18.1117294133464 +398000 ekin = 2.65895177503898 | erot = 2.95633927860974 | epot = -22.2752931466756 | etot = -16.6600020930269 +399000 ekin = 2.03803363665377 | erot = 2.12344232072307 | epot = -22.2652656821057 | etot = -18.1037897247289 +400000 ekin = 2.04555714339347 | erot = 2.27233839044242 | epot = -22.3051350135305 | etot = -17.9872394796946 +401000 ekin = 2.15872349230843 | erot = 2.50519181279082 | epot = -22.3726160012138 | etot = -17.7087006961145 +402000 ekin = 2.37736861330784 | erot = 2.3210196208099 | epot = -22.4002021740759 | etot = -17.7018139399582 +403000 ekin = 2.46021709434135 | erot = 1.94696118347469 | epot = -22.4595514414876 | etot = -18.0523731636716 +404000 ekin = 2.77045691339541 | erot = 2.38769700494278 | epot = -22.6029152684925 | etot = -17.4447613501544 +405000 ekin = 2.3136465567458 | erot = 2.23279102592819 | epot = -22.704170194226 | etot = -18.1577326115521 +406000 ekin = 2.41170890033499 | erot = 2.77109231953927 | epot = -22.779806571174 | etot = -17.5970053512998 +407000 ekin = 2.35942219707683 | erot = 2.74328193450569 | epot = -22.836396275899 | etot = -17.7336921443165 +408000 ekin = 3.24790924688638 | erot = 1.7391244014667 | epot = -22.7651095148446 | etot = -17.7780758664915 +409000 ekin = 2.24830289645136 | erot = 2.34265544739425 | epot = -22.6995454603056 | etot = -18.1085871164599 +410000 ekin = 1.78296326417356 | erot = 2.10343999475669 | epot = -22.7273761758661 | etot = -18.8409729169359 +411000 ekin = 2.40205079722836 | erot = 2.79371172655516 | epot = -22.7437086077248 | etot = -17.5479460839413 +412000 ekin = 2.4827447274903 | erot = 2.66642432537184 | epot = -22.7490438870461 | etot = -17.5998748341839 +413000 ekin = 2.75975825991147 | erot = 1.99252624136793 | epot = -22.7296409338909 | etot = -17.9773564326115 +414000 ekin = 2.46171754591312 | erot = 1.56532549126561 | epot = -22.7020089470024 | etot = -18.6749659098237 +415000 ekin = 2.9412491128766 | erot = 2.93447949050541 | epot = -22.7167297662641 | etot = -16.8410011628821 +416000 ekin = 2.451529226545 | erot = 2.93177240269518 | epot = -22.679285885952 | etot = -17.2959842567118 +417000 ekin = 2.02304677035706 | erot = 2.34845196496212 | epot = -22.6359674216736 | etot = -18.2644686863544 +418000 ekin = 2.27202933065743 | erot = 2.78253971259171 | epot = -22.5709417374616 | etot = -17.5163726942125 +419000 ekin = 3.11399834748007 | erot = 1.5069444804289 | epot = -22.5346711742036 | etot = -17.9137283462946 +420000 ekin = 2.43157626989745 | erot = 2.33553639635962 | epot = -22.5241645646513 | etot = -17.7570518983943 +421000 ekin = 2.52273757815056 | erot = 1.68036667639443 | epot = -22.523670591424 | etot = -18.320566336879 +422000 ekin = 2.28707428015146 | erot = 1.95211017937543 | epot = -22.4864987695302 | etot = -18.2473143100033 +423000 ekin = 2.77128027363906 | erot = 1.83509225830907 | epot = -22.4676364752475 | etot = -17.8612639432993 +424000 ekin = 2.61658126968941 | erot = 1.92044025854228 | epot = -22.5053529183204 | etot = -17.9683313900887 +425000 ekin = 2.25690716213737 | erot = 2.3485630523016 | epot = -22.5471810198293 | etot = -17.9417108053903 +426000 ekin = 2.5401911697216 | erot = 1.58168199076436 | epot = -22.599451551521 | etot = -18.4775783910351 +427000 ekin = 2.61776589335417 | erot = 2.3289376640184 | epot = -22.673196553825 | etot = -17.7264929964524 +428000 ekin = 2.11718463198403 | erot = 3.04652352541351 | epot = -22.7510529806942 | etot = -17.5873448232966 +429000 ekin = 1.69509699892837 | erot = 2.32755685540312 | epot = -22.7391772285581 | etot = -18.7165233742266 +430000 ekin = 2.21470975507857 | erot = 2.51273009568295 | epot = -22.6682263206376 | etot = -17.9407864698761 +431000 ekin = 2.94401624259271 | erot = 2.52065679136838 | epot = -22.6769821981683 | etot = -17.2123091642072 +432000 ekin = 2.86039016721639 | erot = 2.10092531726113 | epot = -22.6856922787856 | etot = -17.7243767943081 +433000 ekin = 2.38577772852308 | erot = 1.92242037772747 | epot = -22.7525956133752 | etot = -18.4443975071246 +434000 ekin = 2.38240431006896 | erot = 2.10745905578944 | epot = -22.7586540042292 | etot = -18.2687906383708 +435000 ekin = 2.12286955240469 | erot = 2.34000354159217 | epot = -22.6319118730511 | etot = -18.1690387790542 +436000 ekin = 2.67385800386604 | erot = 2.59460579166868 | epot = -22.6404996973321 | etot = -17.3720359017973 +437000 ekin = 1.75959740929828 | erot = 2.43720192360986 | epot = -22.7030079938494 | etot = -18.5062086609412 +438000 ekin = 1.75120908430786 | erot = 2.28124118651858 | epot = -22.749190610227 | etot = -18.7167403394005 +439000 ekin = 1.75073242294502 | erot = 2.03624763446663 | epot = -22.7489457185962 | etot = -18.9619656611846 +440000 ekin = 2.07721967183055 | erot = 2.85858063288596 | epot = -22.8109744065491 | etot = -17.8751741018326 +441000 ekin = 1.60202985220682 | erot = 2.85100314352584 | epot = -22.7745689858311 | etot = -18.3215359900984 +442000 ekin = 2.27654314397087 | erot = 3.22274835717702 | epot = -22.7446035204748 | etot = -17.2453120193269 +443000 ekin = 1.93733014307339 | erot = 1.57432763299075 | epot = -22.7272800276947 | etot = -19.2156222516305 +444000 ekin = 1.75731366949631 | erot = 2.25504170254907 | epot = -22.6435278528204 | etot = -18.631172480775 +445000 ekin = 2.09887119167798 | erot = 2.26627204333156 | epot = -22.5193278168198 | etot = -18.1541845818103 +446000 ekin = 2.16625669770322 | erot = 2.62168464822181 | epot = -22.4290479239373 | etot = -17.6411065780122 +447000 ekin = 2.19819598279476 | erot = 2.11162819084596 | epot = -22.3774620810792 | etot = -18.0676379074385 +448000 ekin = 1.7755208645772 | erot = 1.64284712827749 | epot = -22.3894548684582 | etot = -18.9710868756035 +449000 ekin = 2.29637528825017 | erot = 1.5286287774847 | epot = -22.4548388263691 | etot = -18.6298347606342 +450000 ekin = 2.55872726173568 | erot = 1.95244709295837 | epot = -22.4761389570735 | etot = -17.9649646023794 +451000 ekin = 1.93483929977221 | erot = 1.57730203053738 | epot = -22.4721871402484 | etot = -18.9600458099388 +452000 ekin = 1.71591960523824 | erot = 4.15592526681975 | epot = -22.3869204664751 | etot = -16.5150755944171 +453000 ekin = 2.05784261741687 | erot = 2.49754472957529 | epot = -22.4247246256638 | etot = -17.8693372786717 +454000 ekin = 2.37473664452537 | erot = 3.37363200196795 | epot = -22.496641743959 | etot = -16.7482730974657 +455000 ekin = 1.73966540098562 | erot = 3.16990427576242 | epot = -22.3919175950499 | etot = -17.4823479183019 +456000 ekin = 2.41686819433944 | erot = 2.61137211811606 | epot = -22.3203430517439 | etot = -17.2921027392884 +457000 ekin = 2.87348571875052 | erot = 2.67840099268897 | epot = -22.3129445692579 | etot = -16.7610578578184 +458000 ekin = 1.89437239565888 | erot = 2.55463878014183 | epot = -22.4202394049443 | etot = -17.9712282291436 +459000 ekin = 1.87572781245208 | erot = 2.52613531614619 | epot = -22.4249057850463 | etot = -18.023042656448 +460000 ekin = 2.04813188453058 | erot = 2.20089271831971 | epot = -22.4011710022067 | etot = -18.1521463993564 +461000 ekin = 1.47247960021922 | erot = 1.40768398836064 | epot = -22.3586363246324 | etot = -19.4784727360526 +462000 ekin = 1.38503831902219 | erot = 2.34595020862052 | epot = -22.4837409423011 | etot = -18.7527524146584 +463000 ekin = 2.00645645258759 | erot = 1.18165989843029 | epot = -22.4806738518605 | etot = -19.2925575008426 +464000 ekin = 2.08237091480074 | erot = 3.07220535335028 | epot = -22.4836460827449 | etot = -17.3290698145939 +465000 ekin = 2.0456215542015 | erot = 1.86890585180634 | epot = -22.5174143411392 | etot = -18.6028869351313 +466000 ekin = 2.95986717673676 | erot = 2.11178510069291 | epot = -22.6235722981753 | etot = -17.5519200207456 +467000 ekin = 2.20953809644101 | erot = 2.57273746506495 | epot = -22.7571181950953 | etot = -17.9748426335893 +468000 ekin = 1.5902871353447 | erot = 2.01907967468793 | epot = -22.7769947042451 | etot = -19.1676278942124 +469000 ekin = 1.9462052385748 | erot = 2.93750281149461 | epot = -22.7672520333545 | etot = -17.8835439832851 +470000 ekin = 3.38174970242104 | erot = 2.36622797398471 | epot = -22.8494270221486 | etot = -17.1014493457428 +471000 ekin = 2.19235331714116 | erot = 1.88537594669814 | epot = -22.9012671707407 | etot = -18.8235379069014 +472000 ekin = 2.09266734001604 | erot = 2.08181669723127 | epot = -22.9459604070355 | etot = -18.7714763697882 +473000 ekin = 2.36590705985013 | erot = 2.6708545089404 | epot = -23.0062159802477 | etot = -17.9694544114572 +474000 ekin = 2.77035694449384 | erot = 2.3027678515899 | epot = -23.0283042070227 | etot = -17.955179410939 +475000 ekin = 2.81469924529784 | erot = 1.74801606053043 | epot = -22.9818727611313 | etot = -18.419157455303 +476000 ekin = 1.6614371664979 | erot = 2.66895679342948 | epot = -22.9607497426557 | etot = -18.6303557827283 +477000 ekin = 3.4013813766128 | erot = 2.47762083745631 | epot = -22.9863526077737 | etot = -17.1073503937045 +478000 ekin = 2.64900083423483 | erot = 1.91407757255602 | epot = -22.9956967968773 | etot = -18.4326183900864 +479000 ekin = 1.60377176066656 | erot = 2.03690854636729 | epot = -22.9622351913009 | etot = -19.321554884267 +480000 ekin = 2.06361598114192 | erot = 2.38288961387606 | epot = -22.9444711012275 | etot = -18.4979655062095 +481000 ekin = 3.10420446629087 | erot = 2.4564857948581 | epot = -22.8947513649008 | etot = -17.3340611037518 +482000 ekin = 3.72901587351966 | erot = 2.08724672578547 | epot = -22.7565389886474 | etot = -16.9402763893423 +483000 ekin = 2.80051858170061 | erot = 2.88284961334901 | epot = -22.621270459186 | etot = -16.9379022641364 +484000 ekin = 2.0110409785781 | erot = 3.72169931738832 | epot = -22.5566278703519 | etot = -16.8238875743855 +485000 ekin = 1.87367667342341 | erot = 2.09747077779511 | epot = -22.5747713031699 | etot = -18.6036238519514 +486000 ekin = 2.01419066693786 | erot = 1.53376047222564 | epot = -22.6617353485008 | etot = -19.1137842093373 +487000 ekin = 2.62466310274651 | erot = 2.8154565495424 | epot = -22.7635996267058 | etot = -17.3234799744169 +488000 ekin = 2.20017113992739 | erot = 2.63952142846597 | epot = -22.7912824752716 | etot = -17.9515899068783 +489000 ekin = 2.48973425231097 | erot = 1.93887082378345 | epot = -22.7821173566376 | etot = -18.3535122805431 +490000 ekin = 2.82031383172613 | erot = 2.1152704692751 | epot = -22.7439109707737 | etot = -17.8083266697725 +491000 ekin = 2.67150067218103 | erot = 2.60674263371376 | epot = -22.6902612982561 | etot = -17.4120179923614 +492000 ekin = 3.35859725231851 | erot = 2.09917303380754 | epot = -22.6792026914912 | etot = -17.2214324053652 +493000 ekin = 2.92706185972913 | erot = 2.61206418345318 | epot = -22.555890100553 | etot = -17.0167640573707 +494000 ekin = 3.40592557500485 | erot = 2.00651000685379 | epot = -22.4449277885912 | etot = -17.0324922067326 +495000 ekin = 2.82913240855034 | erot = 2.68876281432575 | epot = -22.3431571155508 | etot = -16.8252618926747 +496000 ekin = 2.68873100783268 | erot = 2.65459610018584 | epot = -22.3530288226937 | etot = -17.0097017146752 +497000 ekin = 2.15916102256083 | erot = 2.58178912964776 | epot = -22.3187762548927 | etot = -17.5778261026842 +498000 ekin = 2.1250851017953 | erot = 2.58172095004275 | epot = -22.2888001544895 | etot = -17.5819941026515 +499000 ekin = 2.34130861420783 | erot = 2.33488363451604 | epot = -22.3011081875454 | etot = -17.6249159388215 +500000 ekin = 2.85749511684744 | erot = 1.82527244658259 | epot = -22.3853764151975 | etot = -17.7026088517675 +501000 ekin = 2.41179591621454 | erot = 2.07214655971995 | epot = -22.4198306535951 | etot = -17.9358881776606 +502000 ekin = 2.0580038376515 | erot = 3.03025922314732 | epot = -22.4588141208809 | etot = -17.3705510600821 +503000 ekin = 2.24464497631497 | erot = 2.99486525785898 | epot = -22.4506192513903 | etot = -17.2111090172163 +504000 ekin = 1.80022602455725 | erot = 2.4742601796155 | epot = -22.4453216224399 | etot = -18.1708354182671 +505000 ekin = 2.44409230742744 | erot = 2.02809748474755 | epot = -22.50771443196 | etot = -18.035524639785 +506000 ekin = 2.53466734821408 | erot = 1.74485074876353 | epot = -22.5311895285302 | etot = -18.2516714315526 +507000 ekin = 3.23096993979711 | erot = 2.12667588504341 | epot = -22.5272680080029 | etot = -17.1696221831624 +508000 ekin = 2.87809924914958 | erot = 2.23647435070733 | epot = -22.5735852765105 | etot = -17.4590116766536 +509000 ekin = 3.09666803691483 | erot = 2.01344817227328 | epot = -22.5531322135987 | etot = -17.4430160044106 +510000 ekin = 2.89347551190587 | erot = 1.87907637088166 | epot = -22.5722142851241 | etot = -17.7996624023365 +511000 ekin = 2.89557048228876 | erot = 2.26727517274045 | epot = -22.6021965971202 | etot = -17.439350942091 +512000 ekin = 1.80499322219008 | erot = 2.06104103685542 | epot = -22.5082384805065 | etot = -18.642204221461 +513000 ekin = 1.86582605008159 | erot = 1.80881245799596 | epot = -22.4818731450098 | etot = -18.8072346369322 +514000 ekin = 1.66893021142187 | erot = 2.76856699398954 | epot = -22.5144633272087 | etot = -18.0769661217973 +515000 ekin = 2.16870417972369 | erot = 2.03793643176127 | epot = -22.5725374419723 | etot = -18.3658968304873 +516000 ekin = 1.95862575209641 | erot = 3.55790203033117 | epot = -22.5675974691126 | etot = -17.051069686685 +517000 ekin = 2.10116190921287 | erot = 1.8703746684216 | epot = -22.5643410282357 | etot = -18.5928044506012 +518000 ekin = 2.35762114087238 | erot = 2.34678356890067 | epot = -22.5789498872261 | etot = -17.874545177453 +519000 ekin = 1.4965579156146 | erot = 1.37620919030064 | epot = -22.5775405953339 | etot = -19.7047734894186 +520000 ekin = 2.20583131350858 | erot = 2.06518236580453 | epot = -22.6051420155062 | etot = -18.3341283361931 +521000 ekin = 2.11936831082606 | erot = 1.89313676730226 | epot = -22.6824826885911 | etot = -18.6699776104628 +522000 ekin = 2.43972156166519 | erot = 2.29575985894378 | epot = -22.7597964571688 | etot = -18.0243150365599 +523000 ekin = 2.47148532971583 | erot = 2.62592855606052 | epot = -22.8218100826241 | etot = -17.7243961968478 +524000 ekin = 2.83867159838233 | erot = 1.67228239212566 | epot = -22.9130691352048 | etot = -18.4021151446968 +525000 ekin = 2.33707759686424 | erot = 2.11666157542524 | epot = -22.9343168153401 | etot = -18.4805776430506 +526000 ekin = 2.78556314383173 | erot = 2.12502967301725 | epot = -22.9632272664466 | etot = -18.0526344495976 +527000 ekin = 2.67476397366556 | erot = 2.10678170752056 | epot = -23.0109160127258 | etot = -18.2293703315396 +528000 ekin = 3.11020438334646 | erot = 2.16717572821384 | epot = -23.0743097715177 | etot = -17.7969296599574 +529000 ekin = 1.90071372306354 | erot = 2.29269386063507 | epot = -23.0742513713216 | etot = -18.880843787623 +530000 ekin = 2.54935777739561 | erot = 3.44632009130416 | epot = -22.9815707708391 | etot = -16.9858929021393 +531000 ekin = 1.98646544552742 | erot = 1.84284731266331 | epot = -22.8840867927685 | etot = -19.0547740345778 +532000 ekin = 2.34497208518389 | erot = 2.20242825249901 | epot = -22.958017128877 | etot = -18.4106167911941 +533000 ekin = 2.04465189646124 | erot = 2.5988852213048 | epot = -23.0954673727488 | etot = -18.4519302549827 +534000 ekin = 2.18099982404014 | erot = 2.24509264512596 | epot = -23.1672915876949 | etot = -18.7411991185288 +535000 ekin = 2.46459047030509 | erot = 2.52567370572274 | epot = -23.2601041392818 | etot = -18.269839963254 +536000 ekin = 2.40944341542506 | erot = 3.07014221153817 | epot = -23.3294178896885 | etot = -17.8498322627253 +537000 ekin = 1.46836063591622 | erot = 3.04877831235775 | epot = -23.3582488035726 | etot = -18.8411098552986 +538000 ekin = 2.2322723564918 | erot = 1.93698675675114 | epot = -23.3840280699676 | etot = -19.2147689567247 +539000 ekin = 2.65850305482382 | erot = 1.70915364045623 | epot = -23.4835953822242 | etot = -19.1159386869442 +540000 ekin = 2.15389248554489 | erot = 1.94073382714967 | epot = -23.5227953658549 | etot = -19.4281690531603 +541000 ekin = 2.67641186082159 | erot = 2.24709344305834 | epot = -23.5427111580002 | etot = -18.6192058541203 +542000 ekin = 2.10429644506714 | erot = 2.41109271626466 | epot = -23.504268251071 | etot = -18.9888790897392 +543000 ekin = 1.88696147522521 | erot = 2.545986170319 | epot = -23.4573858832303 | etot = -19.0244382376861 +544000 ekin = 2.53894413626458 | erot = 1.83894339654212 | epot = -23.447037705898 | etot = -19.0691501730913 +545000 ekin = 2.2449929565181 | erot = 3.05817804399732 | epot = -23.6401013875395 | etot = -18.3369303870241 +546000 ekin = 2.38995007911114 | erot = 1.73896404887933 | epot = -23.6250705214727 | etot = -19.4961563934822 +547000 ekin = 2.53772946939786 | erot = 3.02671406060461 | epot = -23.6172206165977 | etot = -18.0527770865952 +548000 ekin = 2.30643053883799 | erot = 2.12291748181918 | epot = -23.6947786726432 | etot = -19.265430651986 +549000 ekin = 2.50325148970644 | erot = 2.43753928660968 | epot = -23.6482202119214 | etot = -18.7074294356052 +550000 ekin = 2.07278457584903 | erot = 1.98823624738949 | epot = -23.6224210624574 | etot = -19.5614002392189 +551000 ekin = 2.20187048094412 | erot = 2.1743107800257 | epot = -23.5352962443151 | etot = -19.1591149833453 +552000 ekin = 2.138048712317 | erot = 2.28135917444489 | epot = -23.5978298104151 | etot = -19.1784219236532 +553000 ekin = 2.42650743515903 | erot = 2.89235296005631 | epot = -23.5454068695436 | etot = -18.2265464743283 +554000 ekin = 2.31243694700819 | erot = 2.73411780294884 | epot = -23.4404612498823 | etot = -18.3939064999252 +555000 ekin = 2.25631450111253 | erot = 2.70826767236547 | epot = -23.3810480325839 | etot = -18.4164658591059 +556000 ekin = 2.42187654466562 | erot = 1.81816757766949 | epot = -23.3335658342219 | etot = -19.0935217118868 +557000 ekin = 2.89583868407859 | erot = 2.59800113316269 | epot = -23.348377375344 | etot = -17.8545375581027 +558000 ekin = 2.65744373001509 | erot = 2.27566901958148 | epot = -23.229384025348 | etot = -18.2962712757514 +559000 ekin = 2.40736894715472 | erot = 3.48404550901825 | epot = -23.2950530086045 | etot = -17.4036385524315 +560000 ekin = 2.51394452480884 | erot = 2.4472528185523 | epot = -23.3548725200314 | etot = -18.3936751766703 +561000 ekin = 2.78696960734098 | erot = 2.18117562469108 | epot = -23.367099011436 | etot = -18.3989537794039 +562000 ekin = 2.60590866354869 | erot = 1.82255499079639 | epot = -23.3670125949106 | etot = -18.9385489405655 +563000 ekin = 2.69475597498162 | erot = 2.75081051570648 | epot = -23.3213805671121 | etot = -17.875814076424 +564000 ekin = 2.62204591899764 | erot = 2.49524198212383 | epot = -23.2345685046841 | etot = -18.1172806035626 +565000 ekin = 2.67044367859168 | erot = 2.01330141540311 | epot = -23.2168974338887 | etot = -18.5331523398939 +566000 ekin = 2.13856275677523 | erot = 3.1447022522953 | epot = -23.162471502403 | etot = -17.8792064933325 +567000 ekin = 2.52010093960199 | erot = 2.13254469832705 | epot = -23.1518584744761 | etot = -18.499212836547 +568000 ekin = 2.28303629721264 | erot = 2.38209001003274 | epot = -23.1558738946393 | etot = -18.4907475873939 +569000 ekin = 3.02199429959192 | erot = 2.33409896439 | epot = -23.098858714014 | etot = -17.742765450032 +570000 ekin = 2.68736138164811 | erot = 2.91449049675473 | epot = -23.0516588224656 | etot = -17.4498069440628 +571000 ekin = 2.4201706123568 | erot = 2.30930147292481 | epot = -22.9494196307347 | etot = -18.2199475454531 +572000 ekin = 1.96101491359208 | erot = 3.17564644151202 | epot = -22.9019671727356 | etot = -17.7653058176315 +573000 ekin = 1.77231254512265 | erot = 3.2959074591727 | epot = -23.0329704228571 | etot = -17.9647504185618 +574000 ekin = 2.45195460796476 | erot = 2.33093773153734 | epot = -23.1880178627738 | etot = -18.4051255232717 +575000 ekin = 2.45020502461256 | erot = 2.4698820279554 | epot = -23.1834275192561 | etot = -18.2633404666881 +576000 ekin = 2.39426958146274 | erot = 2.18334419303673 | epot = -23.165586753046 | etot = -18.5879729785466 +577000 ekin = 2.42087612822122 | erot = 2.8078297015673 | epot = -23.1889846114073 | etot = -17.9602787816187 +578000 ekin = 2.47469593268156 | erot = 2.22291754195604 | epot = -23.1822026147549 | etot = -18.4845891401173 +579000 ekin = 1.99641516200814 | erot = 3.00564689499868 | epot = -23.2220374443818 | etot = -18.219975387375 +580000 ekin = 1.80326364254896 | erot = 2.62493677026808 | epot = -23.2725597079199 | etot = -18.8443592951029 +581000 ekin = 2.54320565466448 | erot = 2.56546557497723 | epot = -23.2936203171846 | etot = -18.1849490875429 +582000 ekin = 2.7760920595553 | erot = 1.7054369481595 | epot = -23.3188805344426 | etot = -18.8373515267278 +583000 ekin = 3.13415689631058 | erot = 2.13862743264097 | epot = -23.4032331278423 | etot = -18.1304487988907 +584000 ekin = 2.79256202281284 | erot = 1.86237066580274 | epot = -23.4507356031754 | etot = -18.7958029145598 +585000 ekin = 2.40352636193977 | erot = 1.43972962791954 | epot = -23.4948475688155 | etot = -19.6515915789562 +586000 ekin = 2.08429136741348 | erot = 2.19251166266265 | epot = -23.4108290375219 | etot = -19.1340260074458 +587000 ekin = 2.94108400136396 | erot = 2.57342077096898 | epot = -23.3540972375961 | etot = -17.8395924652632 +588000 ekin = 2.72217756938907 | erot = 2.61651915812691 | epot = -23.229726324284 | etot = -17.891029596768 +589000 ekin = 2.21949422254638 | erot = 2.3311223729484 | epot = -23.150949548888 | etot = -18.6003329533932 +590000 ekin = 1.81402039776171 | erot = 2.05517606383124 | epot = -23.0478545255486 | etot = -19.1786580639557 +591000 ekin = 1.58417624910412 | erot = 2.41463211542345 | epot = -23.0177633874473 | etot = -19.0189550229197 +592000 ekin = 1.98644093041263 | erot = 1.96551923696644 | epot = -22.9894017313741 | etot = -19.037441563995 +593000 ekin = 1.88204814648092 | erot = 1.95829012430934 | epot = -22.9815982306237 | etot = -19.1412599598334 +594000 ekin = 2.81360399014313 | erot = 2.15645684811238 | epot = -22.9751895785633 | etot = -18.0051287403077 +595000 ekin = 3.09138667876659 | erot = 1.85939570103404 | epot = -22.9585503153314 | etot = -18.0077679355308 +596000 ekin = 2.88475079255431 | erot = 1.99291497545754 | epot = -22.9694795630784 | etot = -18.0918137950666 +597000 ekin = 3.56180105071194 | erot = 2.46630922350926 | epot = -22.9861357432383 | etot = -16.9580254690171 +598000 ekin = 4.25212279079266 | erot = 2.48959233670472 | epot = -23.0214618233768 | etot = -16.2797466958794 +599000 ekin = 3.7244632603479 | erot = 2.76139687839883 | epot = -23.0721196129427 | etot = -16.5862594741959 +600000 ekin = 3.46467571149548 | erot = 1.76392307266267 | epot = -23.1890443898223 | etot = -17.9604456056642 +601000 ekin = 3.0310177628253 | erot = 3.28042241831116 | epot = -23.2392242833269 | etot = -16.9277841021904 +602000 ekin = 2.23251522550048 | erot = 1.93410139388427 | epot = -23.2748311690052 | etot = -19.1082145496205 +603000 ekin = 1.52395184313396 | erot = 2.30579905635095 | epot = -23.3079770801695 | etot = -19.4782261806846 +604000 ekin = 1.80277509473345 | erot = 3.26982922397805 | epot = -23.3021805347927 | etot = -18.2295762160812 +605000 ekin = 1.69061269141421 | erot = 2.90357416013347 | epot = -23.2880125710927 | etot = -18.693825719545 +606000 ekin = 2.35348879310444 | erot = 2.05826930628853 | epot = -23.2259863126357 | etot = -18.8142282132427 +607000 ekin = 2.98750155196662 | erot = 1.93245034618772 | epot = -23.1569905313344 | etot = -18.2370386331801 +608000 ekin = 3.25247562357662 | erot = 2.87367209024389 | epot = -23.1243437665535 | etot = -16.998196052733 +609000 ekin = 2.74562851506243 | erot = 2.46957178784349 | epot = -23.1378453224525 | etot = -17.9226450195466 +610000 ekin = 3.56937899101944 | erot = 1.85394286166138 | epot = -23.1342553563961 | etot = -17.7109335037153 +611000 ekin = 3.25034255711548 | erot = 2.16992689142413 | epot = -23.0420891001313 | etot = -17.6218196515917 +612000 ekin = 2.95654106669507 | erot = 2.13931254426743 | epot = -23.0506038845264 | etot = -17.9547502735639 +613000 ekin = 3.04973095155775 | erot = 1.87979868094329 | epot = -22.9901336683938 | etot = -18.0606040358928 +614000 ekin = 3.00995775064021 | erot = 1.70679828403894 | epot = -23.0067400319172 | etot = -18.2899839972381 +615000 ekin = 2.21837740297639 | erot = 2.65601107560568 | epot = -22.9594109490335 | etot = -18.0850224704514 +616000 ekin = 1.9492997573226 | erot = 2.08809832862859 | epot = -22.9058047688739 | etot = -18.8684066829227 +617000 ekin = 2.34987504209514 | erot = 3.31816085594407 | epot = -22.8092343894311 | etot = -17.1411984913919 +618000 ekin = 2.24263426864651 | erot = 2.25720621146615 | epot = -22.8020578987413 | etot = -18.3022174186286 +619000 ekin = 1.97180881105029 | erot = 2.07875245552439 | epot = -22.7569606401772 | etot = -18.7063993736025 +620000 ekin = 2.39044144530086 | erot = 2.89229500628476 | epot = -22.7088725220114 | etot = -17.4261360704257 +621000 ekin = 2.15150678521736 | erot = 2.30775677443908 | epot = -22.643940119738 | etot = -18.1846765600816 +622000 ekin = 2.0028430350823 | erot = 2.78278646933244 | epot = -22.600112912221 | etot = -17.8144834078063 +623000 ekin = 2.19528283622071 | erot = 2.14002571477316 | epot = -22.666620119306 | etot = -18.3313115683121 +624000 ekin = 2.82040068944897 | erot = 2.57349826686042 | epot = -22.7167317153813 | etot = -17.3228327590719 +625000 ekin = 2.98627918034148 | erot = 1.57679569211939 | epot = -22.7237278324305 | etot = -18.1606529599696 +626000 ekin = 2.37348083921872 | erot = 1.88550722657484 | epot = -22.7032586894344 | etot = -18.4442706236409 +627000 ekin = 2.35195177608881 | erot = 2.01446777503463 | epot = -22.7112770388174 | etot = -18.344857487694 +628000 ekin = 2.50881254425373 | erot = 1.56688558879362 | epot = -22.6405205013867 | etot = -18.5648223683393 +629000 ekin = 2.58514893297873 | erot = 1.70970168729388 | epot = -22.5610370580219 | etot = -18.2661864377493 +630000 ekin = 2.78720199311866 | erot = 2.91114841200295 | epot = -22.4713018556232 | etot = -16.7729514505016 +631000 ekin = 2.4617589215552 | erot = 2.66187466993095 | epot = -22.4061953621981 | etot = -17.282561770712 +632000 ekin = 2.67568812509024 | erot = 2.67916251422212 | epot = -22.3286212206811 | etot = -16.9737705813688 +633000 ekin = 2.42046368116991 | erot = 2.0959495936055 | epot = -22.2764051897282 | etot = -17.7599919149528 +634000 ekin = 2.1766138388507 | erot = 1.75221904598353 | epot = -22.2464672562848 | etot = -18.3176343714506 +635000 ekin = 2.1303374537182 | erot = 2.11558346598702 | epot = -22.1559890122107 | etot = -17.9100680925054 +636000 ekin = 2.03262388834245 | erot = 1.68380166560562 | epot = -22.2457935658938 | etot = -18.5293680119458 +637000 ekin = 2.39791285236697 | erot = 2.55917753311606 | epot = -22.4447998775231 | etot = -17.4877094920401 +638000 ekin = 2.15469983815169 | erot = 3.28400540345815 | epot = -22.4075976338996 | etot = -16.9688923922898 +639000 ekin = 1.81811684885083 | erot = 2.75659290480155 | epot = -22.3748011521987 | etot = -17.8000913985464 +640000 ekin = 1.99907387989529 | erot = 2.08952122746439 | epot = -22.3717813517436 | etot = -18.283186244384 +641000 ekin = 2.66328164143483 | erot = 3.02619691580941 | epot = -22.2647370196577 | etot = -16.5752584624134 +642000 ekin = 2.88967061145595 | erot = 2.59057169345598 | epot = -22.23475748516 | etot = -16.7545151802481 +643000 ekin = 2.79246415244629 | erot = 2.87517098573249 | epot = -22.2468989126934 | etot = -16.5792637745146 +644000 ekin = 2.27988542188579 | erot = 3.04855388745644 | epot = -22.2349136242582 | etot = -16.906474314916 +645000 ekin = 3.01613981708155 | erot = 2.4967822399052 | epot = -22.3345075492296 | etot = -16.8215854922429 +646000 ekin = 2.21704249586791 | erot = 2.60354951531734 | epot = -22.2671914610386 | etot = -17.4465994498533 +647000 ekin = 2.37597087431337 | erot = 2.09971950840957 | epot = -22.4060809913804 | etot = -17.9303906086575 +648000 ekin = 2.4714436262309 | erot = 2.63569146556463 | epot = -22.423642714225 | etot = -17.3165076224295 +649000 ekin = 2.53468077746691 | erot = 2.34586903824308 | epot = -22.358445267116 | etot = -17.477895451406 +650000 ekin = 2.9010220783452 | erot = 2.43748900585602 | epot = -22.235082780767 | etot = -16.8965716965658 +651000 ekin = 2.43937394370796 | erot = 2.32097040047332 | epot = -22.1007717206118 | etot = -17.3404273764305 +652000 ekin = 3.22983264752039 | erot = 1.97644426162264 | epot = -22.1139672910572 | etot = -16.9076903819141 +653000 ekin = 3.42414251849354 | erot = 2.79487810087101 | epot = -22.1558408334809 | etot = -15.9368202141163 +654000 ekin = 2.15889671735112 | erot = 2.36472973550593 | epot = -22.1974951138068 | etot = -17.6738686609497 +655000 ekin = 2.65852679982884 | erot = 1.70572386028398 | epot = -22.2627111956629 | etot = -17.8984605355501 +656000 ekin = 2.48541797006401 | erot = 2.06347531107756 | epot = -22.3150691564122 | etot = -17.7661758752707 +657000 ekin = 2.69778549496517 | erot = 2.20386261244986 | epot = -22.4300467083325 | etot = -17.5283986009175 +658000 ekin = 2.77197513377729 | erot = 2.5072948475956 | epot = -22.5474407814621 | etot = -17.2681708000892 +659000 ekin = 3.66874079211363 | erot = 2.11838086144899 | epot = -22.5519111820512 | etot = -16.7647895284886 +660000 ekin = 2.97388996619018 | erot = 2.92112069101806 | epot = -22.6187600322739 | etot = -16.7237493750657 +661000 ekin = 2.78763059394641 | erot = 2.30401970578286 | epot = -22.7111345560961 | etot = -17.6194842563668 +662000 ekin = 2.98299477151657 | erot = 1.34778890968014 | epot = -22.712605002436 | etot = -18.3818213212393 +663000 ekin = 2.06206406341935 | erot = 2.49091694129999 | epot = -22.6743419399864 | etot = -18.121360935267 +664000 ekin = 1.46165423849889 | erot = 1.88506472859125 | epot = -22.7282890093398 | etot = -19.3815700422497 +665000 ekin = 1.35273695073317 | erot = 2.42195808060362 | epot = -22.7162067017985 | etot = -18.9415116704617 +666000 ekin = 1.89921915483213 | erot = 1.88531092594892 | epot = -22.7370741866503 | etot = -18.9525441058693 +667000 ekin = 2.90243379314502 | erot = 1.97614154053879 | epot = -22.7577380902139 | etot = -17.8791627565301 +668000 ekin = 2.88439733908879 | erot = 3.01316244247058 | epot = -22.6944666694957 | etot = -16.7969068879363 +669000 ekin = 2.54687231970458 | erot = 2.87359405758465 | epot = -22.6569831183116 | etot = -17.2365167410224 +670000 ekin = 2.21301768070541 | erot = 2.27765188013648 | epot = -22.6308484396801 | etot = -18.1401788788382 +671000 ekin = 2.58683275746298 | erot = 2.41409834599394 | epot = -22.7246788592801 | etot = -17.7237477558232 +672000 ekin = 3.29079177090022 | erot = 1.91261376234837 | epot = -22.8001667297379 | etot = -17.5967611964893 +673000 ekin = 2.84673402140676 | erot = 3.00764974897873 | epot = -22.7284025915001 | etot = -16.8740188211146 +674000 ekin = 2.42053568766569 | erot = 2.26590883890938 | epot = -22.6284483786375 | etot = -17.9420038520624 +675000 ekin = 1.96378820155452 | erot = 2.06502777032928 | epot = -22.51415650415 | etot = -18.4853405322662 +676000 ekin = 2.37987332690053 | erot = 1.93897030281589 | epot = -22.4622738554879 | etot = -18.1434302257714 +677000 ekin = 2.62785237684978 | erot = 2.04858248933864 | epot = -22.4668107703719 | etot = -17.7903759041835 +678000 ekin = 2.06360362245241 | erot = 2.31478537085112 | epot = -22.4535526716361 | etot = -18.0751636783326 +679000 ekin = 2.29534664965827 | erot = 3.11695224810765 | epot = -22.5315135213968 | etot = -17.1192146236308 +680000 ekin = 2.77369826886665 | erot = 2.79006418020504 | epot = -22.5458781878731 | etot = -16.9821157388014 +681000 ekin = 2.53921147867385 | erot = 2.45485065209125 | epot = -22.6209291892887 | etot = -17.6268670585236 +682000 ekin = 2.49239283345666 | erot = 2.17277195118013 | epot = -22.5585253944368 | etot = -17.8933606098 +683000 ekin = 2.31649836542777 | erot = 1.55870522096413 | epot = -22.4825872818582 | etot = -18.6073836954663 +684000 ekin = 3.16310193002238 | erot = 2.41685736208791 | epot = -22.523230555191 | etot = -16.9432712630807 +685000 ekin = 3.45688595061428 | erot = 1.65797437511731 | epot = -22.5532406426393 | etot = -17.4383803169077 +686000 ekin = 3.07151502570858 | erot = 2.40426982374968 | epot = -22.5000639933867 | etot = -17.0242791439284 +687000 ekin = 2.88949352966058 | erot = 2.7238056050836 | epot = -22.3550217707533 | etot = -16.7417226360091 +688000 ekin = 1.80054884787415 | erot = 2.30103168557514 | epot = -22.2966882319421 | etot = -18.1951076984928 +689000 ekin = 2.64615904696514 | erot = 2.02804270215569 | epot = -22.2971499666841 | etot = -17.6229482175633 +690000 ekin = 2.74509582020304 | erot = 2.21308151884789 | epot = -22.2232873685679 | etot = -17.2651100295169 +691000 ekin = 3.22973625495416 | erot = 1.79659776362201 | epot = -22.1738233446911 | etot = -17.1474893261149 +692000 ekin = 3.29006251848601 | erot = 2.65455993734058 | epot = -22.1381299825657 | etot = -16.1935075267391 +693000 ekin = 3.00782385068016 | erot = 1.87988611083812 | epot = -22.0870866906686 | etot = -17.1993767291503 +694000 ekin = 2.75349969517394 | erot = 1.96196264346628 | epot = -22.0466569559902 | etot = -17.33119461735 +695000 ekin = 2.74843837441231 | erot = 2.04242579206469 | epot = -22.0120255611129 | etot = -17.2211613946359 +696000 ekin = 2.61118397057101 | erot = 2.51560421142858 | epot = -22.0291666802225 | etot = -16.9023784982229 +697000 ekin = 2.04895161009847 | erot = 2.41377542161681 | epot = -22.0475575829813 | etot = -17.5848305512661 +698000 ekin = 2.33205499894114 | erot = 1.26426607996476 | epot = -22.0891584682771 | etot = -18.4928373893712 +699000 ekin = 2.52365738372774 | erot = 2.88607619964718 | epot = -22.0575161973125 | etot = -16.6477826139376 +700000 ekin = 2.08703154176849 | erot = 3.31918856993651 | epot = -22.043496292523 | etot = -16.637276180818 +701000 ekin = 2.63454496534449 | erot = 1.84779300509081 | epot = -22.0766662152512 | etot = -17.5943282448159 +702000 ekin = 3.08829740869393 | erot = 1.78434998288706 | epot = -22.0748863622431 | etot = -17.2022389706621 +703000 ekin = 2.56007358655962 | erot = 2.26155500183646 | epot = -22.1026908977867 | etot = -17.2810623093906 +704000 ekin = 2.12477400999169 | erot = 2.08457952130484 | epot = -22.1230711325941 | etot = -17.9137176012976 +705000 ekin = 2.23099785424598 | erot = 2.02835190629231 | epot = -22.2359796293319 | etot = -17.9766298687936 +706000 ekin = 2.85888825530194 | erot = 2.83086143547529 | epot = -22.3500389599658 | etot = -16.6602892691886 +707000 ekin = 2.3480098030021 | erot = 2.49047973295143 | epot = -22.4420709095522 | etot = -17.6035813735987 +708000 ekin = 2.15687040039009 | erot = 1.89481927076687 | epot = -22.5427181126696 | etot = -18.4910284415126 +709000 ekin = 2.06126314379796 | erot = 2.64275166601122 | epot = -22.6917747885766 | etot = -17.9877599787674 +710000 ekin = 1.82554938445181 | erot = 2.07235995944929 | epot = -22.8201377385632 | etot = -18.9222283946621 +711000 ekin = 2.12298269627501 | erot = 1.73663135406234 | epot = -22.8023637488401 | etot = -18.9427496985027 +712000 ekin = 1.89441290644275 | erot = 1.81368671766166 | epot = -22.8122394708736 | etot = -19.1041398467692 +713000 ekin = 2.34039314906729 | erot = 2.24025735859079 | epot = -22.739230452663 | etot = -18.1585799450049 +714000 ekin = 2.23394879997726 | erot = 2.28215619335759 | epot = -22.7197007411881 | etot = -18.2035957478533 +715000 ekin = 2.57842687399601 | erot = 2.70596818962316 | epot = -22.7225303697053 | etot = -17.4381353060861 +716000 ekin = 2.777342167833 | erot = 2.9530742807956 | epot = -22.7551711123855 | etot = -17.0247546637569 +717000 ekin = 3.05821476760519 | erot = 1.70402888768233 | epot = -22.805004145031 | etot = -18.0427604897435 +718000 ekin = 2.58403702020119 | erot = 2.7276869575009 | epot = -22.8377652482164 | etot = -17.5260412705143 +719000 ekin = 4.04281043169349 | erot = 2.57288772340244 | epot = -22.765151213101 | etot = -16.1494530580051 +720000 ekin = 2.2626844436645 | erot = 2.05854032263456 | epot = -22.7210270971108 | etot = -18.3998023308117 +721000 ekin = 2.61229526180485 | erot = 1.50190620429945 | epot = -22.6872472176703 | etot = -18.573045751566 +722000 ekin = 2.12130222145933 | erot = 2.47430249425283 | epot = -22.6492037761001 | etot = -18.0535990603879 +723000 ekin = 2.34495921259014 | erot = 2.00001594177129 | epot = -22.6840132581792 | etot = -18.3390381038178 +724000 ekin = 1.60988468746473 | erot = 1.86898213056776 | epot = -22.7229141429322 | etot = -19.2440473248997 +725000 ekin = 1.98873703681155 | erot = 2.69421181813058 | epot = -22.7105382062835 | etot = -18.0275893513414 +726000 ekin = 2.00486594971194 | erot = 1.88744282533496 | epot = -22.7145995160264 | etot = -18.8222907409795 +727000 ekin = 2.36965727388931 | erot = 1.97771456567968 | epot = -22.7738359375483 | etot = -18.4264640979793 +728000 ekin = 3.35107369108538 | erot = 2.66873491563057 | epot = -22.8576831721942 | etot = -16.8378745654783 +729000 ekin = 2.78137391509267 | erot = 2.39427763566612 | epot = -22.9964454563738 | etot = -17.8207939056151 +730000 ekin = 2.94732376078577 | erot = 2.46572632898526 | epot = -23.061543959858 | etot = -17.648493870087 +731000 ekin = 2.3655947471903 | erot = 2.57962564204578 | epot = -23.1418772794081 | etot = -18.196656890172 +732000 ekin = 2.37054326957061 | erot = 2.27737906066013 | epot = -23.1533463942089 | etot = -18.5054240639782 +733000 ekin = 2.84223530802968 | erot = 2.87780967364454 | epot = -23.1651159858109 | etot = -17.4450710041367 +734000 ekin = 2.07281469390073 | erot = 2.84899684376724 | epot = -23.1266412632701 | etot = -18.2048297256022 +735000 ekin = 2.24252699011017 | erot = 2.42167788333885 | epot = -23.081639080379 | etot = -18.41743420693 +736000 ekin = 1.90429954179403 | erot = 2.00615427805272 | epot = -23.0665137080943 | etot = -19.1560598882476 +737000 ekin = 2.52358234623967 | erot = 2.96408613726945 | epot = -23.0498694785062 | etot = -17.562200994997 +738000 ekin = 2.29815228938801 | erot = 2.99337630493273 | epot = -23.0531374110373 | etot = -17.7616088167165 +739000 ekin = 2.10323839566883 | erot = 2.36218654019378 | epot = -23.1209183366636 | etot = -18.655493400801 +740000 ekin = 2.65902408892739 | erot = 2.31758820313662 | epot = -23.0239864631476 | etot = -18.0473741710836 +741000 ekin = 2.88509339134713 | erot = 1.74482801012006 | epot = -22.9368579089963 | etot = -18.3069365075291 +742000 ekin = 2.11922667941259 | erot = 1.93684947156234 | epot = -22.8269253642457 | etot = -18.7708492132708 +743000 ekin = 2.34108734337621 | erot = 2.36593738673209 | epot = -22.783708876953 | etot = -18.0766841468447 +744000 ekin = 2.01297679191398 | erot = 1.65216031512074 | epot = -22.7764820246243 | etot = -19.1113449175895 +745000 ekin = 1.73133017113515 | erot = 1.7176467257586 | epot = -22.6953133444038 | etot = -19.2463364475101 +746000 ekin = 1.93685820803391 | erot = 2.16961525795798 | epot = -22.6422856732894 | etot = -18.5358122072975 +747000 ekin = 2.71054987223223 | erot = 2.52037576286435 | epot = -22.6131171255895 | etot = -17.3821914904929 +748000 ekin = 2.55015048250253 | erot = 2.69537742835584 | epot = -22.6616400107092 | etot = -17.4161120998508 +749000 ekin = 2.4743403066993 | erot = 2.01464607005272 | epot = -22.6951524837167 | etot = -18.2061661069646 +750000 ekin = 2.72230033116892 | erot = 1.60952725065647 | epot = -22.7320627310186 | etot = -18.4002351491932 +751000 ekin = 2.51043142470836 | erot = 1.80224959894129 | epot = -22.6780351335436 | etot = -18.3653541098939 +752000 ekin = 2.63659326252806 | erot = 1.51190288425088 | epot = -22.5566638983436 | etot = -18.4081677515646 +753000 ekin = 2.22777724794013 | erot = 2.36906570543334 | epot = -22.6071335797283 | etot = -18.0102906263549 +754000 ekin = 1.90064002802585 | erot = 2.4987423398728 | epot = -22.5664713331287 | etot = -18.16708896523 +755000 ekin = 1.84097054781323 | erot = 1.81660989632982 | epot = -22.3243978570986 | etot = -18.6668174129556 +756000 ekin = 1.9072977215419 | erot = 3.47869439939258 | epot = -22.3139248457301 | etot = -16.9279327247956 +757000 ekin = 2.92648412859418 | erot = 2.35165714253905 | epot = -22.4032306892798 | etot = -17.1250894181466 +758000 ekin = 2.761119937725 | erot = 2.96029457936289 | epot = -22.4093833044993 | etot = -16.6879687874114 +759000 ekin = 2.05979468653478 | erot = 2.75306043529531 | epot = -22.3978407784686 | etot = -17.5849856566385 +760000 ekin = 3.29448360098896 | erot = 3.86438603184197 | epot = -22.4057510645732 | etot = -15.2468814317423 +761000 ekin = 3.09819348686662 | erot = 1.69735163369829 | epot = -22.3918604222945 | etot = -17.5963153017295 +762000 ekin = 2.8429808573394 | erot = 2.74696984027755 | epot = -22.2799634059086 | etot = -16.6900127082917 +763000 ekin = 2.40587022296419 | erot = 1.99761718955002 | epot = -22.2245473449275 | etot = -17.8210599324133 +764000 ekin = 2.69114689966729 | erot = 2.18706151254182 | epot = -22.1158949498055 | etot = -17.2376865375964 +765000 ekin = 2.02342407409198 | erot = 2.40755354133614 | epot = -22.0801918095988 | etot = -17.6492141941707 +766000 ekin = 2.55386945841861 | erot = 2.2735300120383 | epot = -21.9453814240006 | etot = -17.1179819535437 +767000 ekin = 2.25334005789491 | erot = 3.15616241457377 | epot = -21.9591848457648 | etot = -16.5496823732961 +768000 ekin = 2.00682883228694 | erot = 2.52417129595785 | epot = -21.9372106864373 | etot = -17.4062105581925 +769000 ekin = 2.23813402043546 | erot = 2.85559067422092 | epot = -21.9700652214807 | etot = -16.8763405268243 +770000 ekin = 1.95345812792707 | erot = 1.71037618652205 | epot = -22.0309481387955 | etot = -18.3671138243464 +771000 ekin = 2.03963170914285 | erot = 2.38748698255688 | epot = -22.0082391059021 | etot = -17.5811204142023 +772000 ekin = 2.06112217022411 | erot = 2.70000480403923 | epot = -22.0060196271604 | etot = -17.2448926528971 +773000 ekin = 2.1054473406836 | erot = 2.10438313024729 | epot = -21.9856087815605 | etot = -17.7757783106296 +774000 ekin = 2.20665293417965 | erot = 1.98309808383526 | epot = -21.9846800128842 | etot = -17.7949289948693 +775000 ekin = 1.91373997893468 | erot = 2.82262340642995 | epot = -22.0452968667144 | etot = -17.3089334813498 +776000 ekin = 2.19240734852453 | erot = 2.49078961967547 | epot = -22.091057561943 | etot = -17.407860593743 +777000 ekin = 1.49861623144733 | erot = 1.30695475237057 | epot = -22.160400003221 | etot = -19.3548290194031 +778000 ekin = 1.69531477096896 | erot = 3.17990102703017 | epot = -21.9433338643409 | etot = -17.0681180663417 +779000 ekin = 2.03408275108515 | erot = 2.02083644208248 | epot = -21.8692045577056 | etot = -17.814285364538 +780000 ekin = 2.32186745464909 | erot = 1.59799877907745 | epot = -21.779259403208 | etot = -17.8593931694815 +781000 ekin = 2.81943737654873 | erot = 2.33206120657135 | epot = -21.9280199462268 | etot = -16.7765213631068 +782000 ekin = 2.78999918307152 | erot = 2.82490724099864 | epot = -21.9063368325378 | etot = -16.2914304084676 +783000 ekin = 2.75260781814664 | erot = 1.86132573030769 | epot = -21.9418725483536 | etot = -17.3279389998993 +784000 ekin = 2.98284408884117 | erot = 2.76354560233502 | epot = -21.920715473795 | etot = -16.1743257826188 +785000 ekin = 2.2365893692682 | erot = 1.78861508275494 | epot = -21.8288977108099 | etot = -17.8036932587867 +786000 ekin = 2.14414777981649 | erot = 2.07159716672848 | epot = -21.8686345308374 | etot = -17.6528895842924 +787000 ekin = 2.47319429252999 | erot = 2.28522145597639 | epot = -21.7568224131044 | etot = -16.998406664598 +788000 ekin = 2.2037125656444 | erot = 2.94983992744806 | epot = -21.807401237665 | etot = -16.6538487445726 +789000 ekin = 1.90039797522133 | erot = 2.52747460130211 | epot = -21.733582185717 | etot = -17.3057096091936 +790000 ekin = 1.84303835442002 | erot = 1.52778835767436 | epot = -21.8138250805319 | etot = -18.4429983684375 +791000 ekin = 2.55973906062281 | erot = 2.07623433695467 | epot = -21.8760673428163 | etot = -17.2400939452388 +792000 ekin = 1.64105723574641 | erot = 2.51498077776481 | epot = -21.8705113566728 | etot = -17.7144733431616 +793000 ekin = 2.18354187889159 | erot = 2.48490382483639 | epot = -21.9577315408449 | etot = -17.2892858371169 +794000 ekin = 2.82327663056602 | erot = 3.3208090455501 | epot = -21.9401298111912 | etot = -15.7960441350751 +795000 ekin = 3.35539827663487 | erot = 3.31260020346181 | epot = -21.9264520382708 | etot = -15.2584535581741 +796000 ekin = 2.40740867688621 | erot = 1.57597595059244 | epot = -21.9748654474447 | etot = -17.991480819966 +797000 ekin = 2.79764140160881 | erot = 3.21306683298178 | epot = -21.8960553216211 | etot = -15.8853470870305 +798000 ekin = 2.75235345571032 | erot = 2.16726736660523 | epot = -21.9467263944678 | etot = -17.0271055721522 +799000 ekin = 2.76203245885878 | erot = 2.97689904095233 | epot = -21.8743227138698 | etot = -16.1353912140587 +800000 ekin = 2.81032669767261 | erot = 2.21645039580168 | epot = -21.874383510595 | etot = -16.8476064171207 +801000 ekin = 3.36862076335485 | erot = 2.36357276514919 | epot = -21.8196797425216 | etot = -16.0874862140175 +802000 ekin = 3.17839060401735 | erot = 2.37456159755556 | epot = -21.6942373686297 | etot = -16.1412851670568 +803000 ekin = 2.57363536086741 | erot = 1.72140865671985 | epot = -21.5847418534903 | etot = -17.289697835903 +804000 ekin = 2.40212767593722 | erot = 1.81298666067406 | epot = -21.5293497123863 | etot = -17.314235375775 +805000 ekin = 2.77711079955076 | erot = 2.46558169578922 | epot = -21.6187696645293 | etot = -16.3760771691893 +806000 ekin = 2.55163537095457 | erot = 2.07829064761593 | epot = -21.5175633688748 | etot = -16.8876373503043 +807000 ekin = 2.16828861417546 | erot = 2.14909333685052 | epot = -21.4370785365412 | etot = -17.1196965855152 +808000 ekin = 1.52247178905684 | erot = 2.6826614265022 | epot = -21.3105524860528 | etot = -17.1054192704938 +809000 ekin = 1.92812857984838 | erot = 1.43056331824491 | epot = -21.1839259115906 | etot = -17.8252340134973 +810000 ekin = 2.22251801029333 | erot = 2.58813475636527 | epot = -21.1788629745341 | etot = -16.3682102078755 +811000 ekin = 2.30282325024527 | erot = 1.43949319809354 | epot = -21.1417336792482 | etot = -17.3994172309094 +812000 ekin = 2.15941343791814 | erot = 2.89500994256604 | epot = -21.1419338778617 | etot = -16.0875104973775 +813000 ekin = 2.32954389313432 | erot = 2.41977402200041 | epot = -21.1892335081721 | etot = -16.4399155930374 +814000 ekin = 2.26485001316768 | erot = 1.98538164115157 | epot = -21.1932468666377 | etot = -16.9430152123184 +815000 ekin = 2.41630590364713 | erot = 2.99255527397409 | epot = -21.1098074992862 | etot = -15.700946321665 +816000 ekin = 2.67026011582709 | erot = 2.65041733757061 | epot = -21.1150624925932 | etot = -15.7943850391955 +817000 ekin = 2.26330508431116 | erot = 2.44986465102853 | epot = -21.1331844070825 | etot = -16.4200146717428 +818000 ekin = 2.20996514807098 | erot = 3.727109097134 | epot = -21.1017127717073 | etot = -15.1646385265024 +819000 ekin = 2.57394897351115 | erot = 3.00884410677579 | epot = -21.041932430768 | etot = -15.4591393504811 +820000 ekin = 2.6269546487903 | erot = 2.28213489416385 | epot = -21.0722371160471 | etot = -16.163147573093 +821000 ekin = 2.61364324263858 | erot = 2.35068554002091 | epot = -21.1855362753227 | etot = -16.2212074926632 +822000 ekin = 2.36817941179088 | erot = 2.29408928197165 | epot = -21.224917006927 | etot = -16.5626483131645 +823000 ekin = 2.75982209175738 | erot = 2.28480205814775 | epot = -21.3426772027003 | etot = -16.2980530527951 +824000 ekin = 1.50978044541751 | erot = 2.23801949349373 | epot = -21.3865247649546 | etot = -17.6387248260434 +825000 ekin = 1.83128269423152 | erot = 2.38147378919583 | epot = -21.4614886551422 | etot = -17.2487321717148 +826000 ekin = 2.51131465952168 | erot = 2.83805149504081 | epot = -21.4681680733736 | etot = -16.1188019188111 +827000 ekin = 2.46554499044043 | erot = 2.50199323815042 | epot = -21.4572012069778 | etot = -16.4896629783869 +828000 ekin = 2.41378793908818 | erot = 1.68202937429718 | epot = -21.4539863774251 | etot = -17.3581690640397 +829000 ekin = 2.4681575394398 | erot = 2.76556063553637 | epot = -21.6061033580493 | etot = -16.3723851830731 +830000 ekin = 2.50947351976231 | erot = 1.95946819770171 | epot = -21.6566904098634 | etot = -17.1877486923994 +831000 ekin = 2.69088795720236 | erot = 2.34186880436294 | epot = -21.6751650606748 | etot = -16.6424082991095 +832000 ekin = 1.54455154996055 | erot = 2.80525631028289 | epot = -21.7300917306615 | etot = -17.380283870418 +833000 ekin = 1.60055229673051 | erot = 3.14700223857927 | epot = -21.7718768340911 | etot = -17.0243222987814 +834000 ekin = 1.58616945483838 | erot = 1.86597500790458 | epot = -21.7880513273337 | etot = -18.3359068645908 +835000 ekin = 3.47114373337366 | erot = 2.09781333604001 | epot = -21.8771549098142 | etot = -16.3081978404005 +836000 ekin = 2.71067283785106 | erot = 3.26177139393205 | epot = -22.0614513419415 | etot = -16.0890071101583 +837000 ekin = 2.82278761249275 | erot = 2.64917318251883 | epot = -22.2428744107532 | etot = -16.7709136157417 +838000 ekin = 2.86323560044783 | erot = 2.96285563085687 | epot = -22.3579310822412 | etot = -16.5318398509365 +839000 ekin = 2.91010528600405 | erot = 1.78968409868876 | epot = -22.3931377567277 | etot = -17.6933483720349 +840000 ekin = 2.68501939036542 | erot = 1.84551444209968 | epot = -22.4099858160921 | etot = -17.879451983627 +841000 ekin = 2.78761718016806 | erot = 2.07511139278678 | epot = -22.4502333935977 | etot = -17.5875048206429 +842000 ekin = 2.30765580411605 | erot = 2.05774495041193 | epot = -22.4188744128232 | etot = -18.0534736582952 +843000 ekin = 2.34438101892177 | erot = 2.29420407093426 | epot = -22.4349024679563 | etot = -17.7963173781003 +844000 ekin = 2.00792674828049 | erot = 2.31767327257805 | epot = -22.4786582023913 | etot = -18.1530581815328 +845000 ekin = 2.55136030290324 | erot = 2.34385902090199 | epot = -22.4799883641885 | etot = -17.5847690403832 +846000 ekin = 3.24095798236659 | erot = 2.35217012971054 | epot = -22.5063540497827 | etot = -16.9132259377056 +847000 ekin = 2.03834455975138 | erot = 2.30020941454582 | epot = -22.5309995762754 | etot = -18.1924456019782 +848000 ekin = 2.83373620504456 | erot = 2.13136296315047 | epot = -22.509666561527 | etot = -17.544567393332 +849000 ekin = 2.30412012601641 | erot = 2.33744771805384 | epot = -22.4861027555015 | etot = -17.8445349114312 +850000 ekin = 1.52103738969765 | erot = 2.15323991690878 | epot = -22.5147792441637 | etot = -18.8405019375573 +851000 ekin = 1.85927261161487 | erot = 2.05456043679611 | epot = -22.41752057705 | etot = -18.503687528639 +852000 ekin = 1.35588514515989 | erot = 1.9167555928276 | epot = -22.3689199481736 | etot = -19.0962792101861 +853000 ekin = 2.3850184465024 | erot = 2.13310598794891 | epot = -22.4485532426469 | etot = -17.9304288081955 +854000 ekin = 3.24160358995203 | erot = 2.86289112951559 | epot = -22.5134229014302 | etot = -16.4089281819626 +855000 ekin = 2.13481228779989 | erot = 1.96664100945254 | epot = -22.4546662618353 | etot = -18.3532129645828 +856000 ekin = 2.50184794641609 | erot = 1.67720759103887 | epot = -22.3993038611807 | etot = -18.2202483237257 +857000 ekin = 3.36467068168789 | erot = 2.39681039692234 | epot = -22.3226520614655 | etot = -16.5611709828553 +858000 ekin = 2.48664620814186 | erot = 2.35813115829077 | epot = -22.272278975303 | etot = -17.4275016088704 +859000 ekin = 2.32018019421645 | erot = 2.34139041664418 | epot = -22.2193920346789 | etot = -17.5578214238183 +860000 ekin = 2.22338714949804 | erot = 2.59608961594502 | epot = -22.2078599697903 | etot = -17.3883832043473 +861000 ekin = 2.78084194233445 | erot = 1.92482892867366 | epot = -22.1430552159866 | etot = -17.4373843449785 +862000 ekin = 2.44005485500116 | erot = 2.71281255016884 | epot = -22.1159986211262 | etot = -16.9631312159562 +863000 ekin = 2.24234987838148 | erot = 3.79312130641057 | epot = -22.0841490674594 | etot = -16.0486778826673 +864000 ekin = 3.01456697615184 | erot = 2.29303363412973 | epot = -22.1234826076905 | etot = -16.815881997409 +865000 ekin = 2.16000819632291 | erot = 2.15780299713575 | epot = -22.1287456416268 | etot = -17.8109344481681 +866000 ekin = 1.81163527021121 | erot = 2.32024755104635 | epot = -22.1499759612014 | etot = -18.0180931399439 +867000 ekin = 2.25540445662073 | erot = 3.35667286394567 | epot = -22.1512265495476 | etot = -16.5391492289812 +868000 ekin = 2.12606109236403 | erot = 2.09577443816696 | epot = -22.1889361717519 | etot = -17.9671006412209 +869000 ekin = 3.01588764102674 | erot = 2.28014407542063 | epot = -22.221302584169 | etot = -16.9252708677216 +870000 ekin = 2.40773894902557 | erot = 3.40007074283947 | epot = -22.1952409397611 | etot = -16.387431247896 +871000 ekin = 3.32703715357026 | erot = 3.46064712451054 | epot = -22.207619940406 | etot = -15.4199356623252 +872000 ekin = 2.67470986735512 | erot = 2.18306697620401 | epot = -22.2188283181498 | etot = -17.3610514745907 +873000 ekin = 2.52072696526388 | erot = 2.1369508485849 | epot = -22.2519152847091 | etot = -17.5942374708604 +874000 ekin = 2.27694681653708 | erot = 1.90405870618916 | epot = -22.2119486941003 | etot = -18.0309431713741 +875000 ekin = 3.04326947271929 | erot = 2.81417576356414 | epot = -22.2207355347687 | etot = -16.3632902984853 +876000 ekin = 2.65936305160015 | erot = 2.00688506244317 | epot = -22.2254483507339 | etot = -17.5592002366906 +877000 ekin = 2.1218906050998 | erot = 2.12108610918076 | epot = -22.2199840422449 | etot = -17.9770073279643 +878000 ekin = 2.04330658320778 | erot = 2.19234207701539 | epot = -22.2416061573535 | etot = -18.0059574971303 +879000 ekin = 2.32331088859055 | erot = 1.79314356421366 | epot = -22.2511349493271 | etot = -18.1346804965229 +880000 ekin = 2.7191684680603 | erot = 2.50780771372557 | epot = -22.3211844971675 | etot = -17.0942083153816 +881000 ekin = 1.99457026442112 | erot = 2.42028761684275 | epot = -22.3291049337298 | etot = -17.9142470524659 +882000 ekin = 2.17848471304109 | erot = 2.10936064799446 | epot = -22.4203903692112 | etot = -18.1325450081757 +883000 ekin = 1.77867952654183 | erot = 2.64915979670231 | epot = -22.4714725630276 | etot = -18.0436332397834 +884000 ekin = 2.14335954946475 | erot = 1.84960097278838 | epot = -22.5511502290244 | etot = -18.5581897067713 +885000 ekin = 2.1737296921439 | erot = 1.1224465172794 | epot = -22.6177136264329 | etot = -19.3215374170096 +886000 ekin = 2.42905198250288 | erot = 2.95855698435737 | epot = -22.6235099833459 | etot = -17.2359010164856 +887000 ekin = 2.48421926935623 | erot = 2.38511493603948 | epot = -22.6296650575404 | etot = -17.7603308521447 +888000 ekin = 2.70449841183027 | erot = 2.37632299730154 | epot = -22.6283104195123 | etot = -17.5474890103805 +889000 ekin = 2.16954131372983 | erot = 2.33019249573093 | epot = -22.6936030299779 | etot = -18.1938692205171 +890000 ekin = 2.47926329860922 | erot = 2.33896915658922 | epot = -22.6494572776992 | etot = -17.8312248225007 +891000 ekin = 1.94552918338144 | erot = 2.18077529869467 | epot = -22.6609703311569 | etot = -18.5346658490808 +892000 ekin = 2.28162371339856 | erot = 2.3088525744332 | epot = -22.6825434447643 | etot = -18.0920671569325 +893000 ekin = 2.88680394731139 | erot = 2.10479527485689 | epot = -22.6297583991013 | etot = -17.638159176933 +894000 ekin = 2.22095391000543 | erot = 2.6955566302385 | epot = -22.5465758433209 | etot = -17.6300653030769 +895000 ekin = 2.78422464609227 | erot = 2.65463994767233 | epot = -22.5353839067237 | etot = -17.0965193129591 +896000 ekin = 2.36290673766564 | erot = 2.68569415977408 | epot = -22.5147457657546 | etot = -17.4661448683149 +897000 ekin = 2.78793396360212 | erot = 2.64131273496852 | epot = -22.5414816276965 | etot = -17.1122349291259 +898000 ekin = 2.3402778901712 | erot = 2.19036014594362 | epot = -22.5104750621796 | etot = -17.9798370260648 +899000 ekin = 2.66788181923082 | erot = 2.47623824735052 | epot = -22.4660137235249 | etot = -17.3218936569435 +900000 ekin = 1.59318336723961 | erot = 2.21998911769617 | epot = -22.5347550915857 | etot = -18.7215826066499 +901000 ekin = 2.06417516984273 | erot = 2.10877138148894 | epot = -22.5774386825736 | etot = -18.4044921312419 +902000 ekin = 1.92723308146077 | erot = 2.68515165308711 | epot = -22.5481083061021 | etot = -17.9357235715542 +903000 ekin = 1.80993467873556 | erot = 1.57695529654776 | epot = -22.5323996660651 | etot = -19.1455096907817 +904000 ekin = 1.95575183245312 | erot = 2.60436945067914 | epot = -22.5256682806408 | etot = -17.9655469975085 +905000 ekin = 2.49381768733875 | erot = 1.66773826407627 | epot = -22.4993840902563 | etot = -18.3378281388413 +906000 ekin = 2.70456575671731 | erot = 2.32922683721416 | epot = -22.5151218166898 | etot = -17.4813292227584 +907000 ekin = 3.43903944265671 | erot = 3.0307204788449 | epot = -22.5299571834398 | etot = -16.0601972619382 +908000 ekin = 2.37356952619769 | erot = 2.64936438196245 | epot = -22.516942166439 | etot = -17.4940082582789 +909000 ekin = 2.1860703025731 | erot = 2.13921305901071 | epot = -22.5153521800656 | etot = -18.1900688184818 +910000 ekin = 2.24010023383653 | erot = 1.8514435260008 | epot = -22.5113320632559 | etot = -18.4197883034186 +911000 ekin = 2.67585852173789 | erot = 3.85348226422502 | epot = -22.4699249030924 | etot = -15.9405841171295 +912000 ekin = 3.64657818361083 | erot = 2.2905143551155 | epot = -22.4162004746889 | etot = -16.4791079359625 +913000 ekin = 2.77291999770499 | erot = 2.1022397931402 | epot = -22.2869766697588 | etot = -17.4118168789136 +914000 ekin = 1.89079293131433 | erot = 1.61085972457271 | epot = -22.2125075199665 | etot = -18.7108548640794 +915000 ekin = 2.29207178481568 | erot = 2.8656606451286 | epot = -22.1499813962335 | etot = -16.9922489662893 +916000 ekin = 2.37906860202164 | erot = 2.93218592813836 | epot = -22.1637836439351 | etot = -16.8525291137751 +917000 ekin = 2.59326894380189 | erot = 1.59995350665161 | epot = -22.1382449385233 | etot = -17.9450224880698 +918000 ekin = 2.59372186080417 | erot = 3.48686361915462 | epot = -22.1117393261149 | etot = -16.0311538461561 +919000 ekin = 3.63953975205853 | erot = 2.58422541764726 | epot = -22.1104945479772 | etot = -15.8867293782714 +920000 ekin = 2.78492990282824 | erot = 1.86208025423285 | epot = -22.0733276968689 | etot = -17.4263175398078 +921000 ekin = 3.07307788316298 | erot = 1.56848168882074 | epot = -22.0450316551233 | etot = -17.4034720831396 +922000 ekin = 2.52896264126303 | erot = 2.06804264923523 | epot = -22.0195361349236 | etot = -17.4225308444253 +923000 ekin = 2.61981998522111 | erot = 2.66954469306772 | epot = -22.0457463967354 | etot = -16.7563817184466 +924000 ekin = 2.29381022514437 | erot = 2.49801555366746 | epot = -22.0170239220671 | etot = -17.2251981432553 +925000 ekin = 2.34625944949207 | erot = 3.19587785236191 | epot = -22.028094746344 | etot = -16.4859574444901 +926000 ekin = 2.1499233373865 | erot = 2.05823289292907 | epot = -22.0551986731856 | etot = -17.84704244287 +927000 ekin = 2.70495872901843 | erot = 1.96917479663366 | epot = -22.0956495975482 | etot = -17.4215160718961 +928000 ekin = 2.20438880519295 | erot = 2.76887961394763 | epot = -22.1039091543987 | etot = -17.1306407352581 +929000 ekin = 1.66382307176874 | erot = 2.62906085068005 | epot = -22.1726645871649 | etot = -17.8797806647161 +930000 ekin = 2.44828303043728 | erot = 2.44689226426912 | epot = -22.2529456791372 | etot = -17.3577703844308 +931000 ekin = 2.34172371844874 | erot = 1.78034954048635 | epot = -22.3194053510458 | etot = -18.1973320921107 +932000 ekin = 2.86526138273858 | erot = 3.26408148037739 | epot = -22.3255275519233 | etot = -16.1961846888074 +933000 ekin = 2.82342195482862 | erot = 3.6937351987852 | epot = -22.2580157348403 | etot = -15.7408585812265 +934000 ekin = 2.38157885575329 | erot = 3.09818957660776 | epot = -22.1592884972713 | etot = -16.6795200649102 +935000 ekin = 2.47849108316876 | erot = 1.92075328373161 | epot = -22.0961420624139 | etot = -17.6968976955135 +936000 ekin = 2.49397604910015 | erot = 2.55601396404453 | epot = -22.0064014399899 | etot = -16.9564114268453 +937000 ekin = 2.6918648576103 | erot = 3.47263294076258 | epot = -22.0234522240484 | etot = -15.8589544256755 +938000 ekin = 2.48873697071885 | erot = 2.3615977813032 | epot = -21.9576739595259 | etot = -17.1073392075039 +939000 ekin = 2.7056760578856 | erot = 1.42055121093474 | epot = -22.0193047024759 | etot = -17.8930774336556 +940000 ekin = 2.88189239926779 | erot = 2.54211609996475 | epot = -21.963323771107 | etot = -16.5393152718745 +941000 ekin = 2.44770794558597 | erot = 1.8579190466837 | epot = -21.9343286748115 | etot = -17.6287016825418 +942000 ekin = 2.61959568530468 | erot = 2.22532128272654 | epot = -21.9353530015567 | etot = -17.0904360335255 +943000 ekin = 2.54153612965671 | erot = 2.71959375806095 | epot = -21.9843720500752 | etot = -16.7232421623575 +944000 ekin = 2.57930166684081 | erot = 1.60562519751619 | epot = -21.9098609218899 | etot = -17.7249340575329 +945000 ekin = 2.26017628750984 | erot = 2.67831094836454 | epot = -21.8967586325953 | etot = -16.958271396721 +946000 ekin = 2.56313399941445 | erot = 2.76984355108528 | epot = -21.885121080301 | etot = -16.5521435298013 +947000 ekin = 1.72889278969055 | erot = 1.57454364668031 | epot = -21.8264681047052 | etot = -18.5230316683343 +948000 ekin = 1.42819481646296 | erot = 2.04503560450747 | epot = -21.8391184541439 | etot = -18.3658880331735 +949000 ekin = 1.74199608841338 | erot = 1.96409283987733 | epot = -21.8667949303421 | etot = -18.1607060020513 +950000 ekin = 1.55764652514141 | erot = 2.39695530807616 | epot = -21.8856003991517 | etot = -17.9309985659341 +951000 ekin = 1.63932624900687 | erot = 2.1627973168229 | epot = -21.9503862126057 | etot = -18.1482626467759 +952000 ekin = 1.89086480907742 | erot = 2.49708005969823 | epot = -21.9454729492793 | etot = -17.5575280805036 +953000 ekin = 2.44055170062751 | erot = 2.14431771118738 | epot = -21.8959489835736 | etot = -17.3110795717587 +954000 ekin = 2.14487831289196 | erot = 3.08443398263928 | epot = -21.795825093512 | etot = -16.5665127979808 +955000 ekin = 1.60221367612371 | erot = 3.5308242347527 | epot = -21.6951891429404 | etot = -16.562151232064 +956000 ekin = 2.86347770563429 | erot = 2.69138834272026 | epot = -21.6556631266882 | etot = -16.1007970783337 +957000 ekin = 2.76520094154603 | erot = 2.16152614675844 | epot = -21.6435053042083 | etot = -16.7167782159039 +958000 ekin = 3.29226660028984 | erot = 2.62876087991651 | epot = -21.5934941292417 | etot = -15.6724666490354 +959000 ekin = 2.66337479749112 | erot = 1.93770218849588 | epot = -21.5642990170474 | etot = -16.9632220310604 +960000 ekin = 2.86423754644722 | erot = 2.19410745878017 | epot = -21.5177124722279 | etot = -16.4593674670006 +961000 ekin = 2.48295179178335 | erot = 2.43234834813273 | epot = -21.5213073923115 | etot = -16.6060072523954 +962000 ekin = 1.68087651110994 | erot = 2.11605214746261 | epot = -21.5272991731175 | etot = -17.730370514545 +963000 ekin = 2.12197709458218 | erot = 1.94777002069826 | epot = -21.5235663501543 | etot = -17.4538192348738 +964000 ekin = 2.50733406625421 | erot = 2.86610278796474 | epot = -21.6134414980076 | etot = -16.2400046437886 +965000 ekin = 2.48599183654717 | erot = 1.79499031304665 | epot = -21.5880837540441 | etot = -17.3071016044502 +966000 ekin = 2.00894333039795 | erot = 2.33897690805447 | epot = -21.6770932400157 | etot = -17.3291730015632 +967000 ekin = 2.50955412880022 | erot = 2.78273184372279 | epot = -21.7722886206001 | etot = -16.4800026480771 +968000 ekin = 2.39889345353743 | erot = 2.01767642165489 | epot = -21.8155202641564 | etot = -17.3989503889641 +969000 ekin = 2.28246497162226 | erot = 2.6610436899411 | epot = -21.8367533421236 | etot = -16.8932446805602 +970000 ekin = 2.23203775830392 | erot = 2.52493315465349 | epot = -21.7968010714725 | etot = -17.0398301585151 +971000 ekin = 2.35522817907367 | erot = 3.39194300680609 | epot = -21.8814762448495 | etot = -16.1343050589698 +972000 ekin = 2.92268851492039 | erot = 2.10931174667369 | epot = -21.8978389761888 | etot = -16.8658387145947 +973000 ekin = 2.77937322332655 | erot = 3.20264340638929 | epot = -21.8742816810463 | etot = -15.8922650513305 +974000 ekin = 2.49009389085376 | erot = 2.32800875868964 | epot = -21.7820748340866 | etot = -16.9639721845432 +975000 ekin = 2.72033534996219 | erot = 3.65469302721884 | epot = -21.7224052943306 | etot = -15.3473769171495 +976000 ekin = 2.71017392247357 | erot = 2.02557906552618 | epot = -21.6961182780945 | etot = -16.9603652900947 +977000 ekin = 2.17702730116704 | erot = 2.60235136270384 | epot = -21.6180913127583 | etot = -16.8387126488875 +978000 ekin = 1.77849232321391 | erot = 1.99858920804759 | epot = -21.5849000297842 | etot = -17.8078184985227 +979000 ekin = 2.48810087232518 | erot = 2.63640222059576 | epot = -21.6371898197889 | etot = -16.5126867268679 +980000 ekin = 1.82633711731844 | erot = 2.05813667598699 | epot = -21.6585229341326 | etot = -17.7740491408271 +981000 ekin = 1.91146199713101 | erot = 1.90004529483666 | epot = -21.7219076944834 | etot = -17.9104004025157 +982000 ekin = 1.58901547008885 | erot = 2.3998948195541 | epot = -21.7861972103806 | etot = -17.7972869207376 +983000 ekin = 1.90990791777794 | erot = 2.80966645725473 | epot = -21.7824009478711 | etot = -17.0628265728384 +984000 ekin = 3.04220145268175 | erot = 1.69588850289015 | epot = -21.8411397187458 | etot = -17.1030497631739 +985000 ekin = 2.78368169036401 | erot = 2.92615311813614 | epot = -21.9523851434087 | etot = -16.2425503349085 +986000 ekin = 2.49557629947763 | erot = 3.0544158396407 | epot = -21.9474177819392 | etot = -16.3974256428209 +987000 ekin = 2.94534789449803 | erot = 1.85813505015918 | epot = -21.9308646063833 | etot = -17.1273816617261 +988000 ekin = 3.20975095732697 | erot = 3.54928250010428 | epot = -21.8260823230639 | etot = -15.0670488656326 +989000 ekin = 2.92872893558337 | erot = 2.50053850131553 | epot = -21.7939177563688 | etot = -16.3646503194699 +990000 ekin = 1.94245878607124 | erot = 2.64876037239901 | epot = -21.7891875584096 | etot = -17.1979683999394 +991000 ekin = 2.17972550210194 | erot = 2.86510777418376 | epot = -21.8197503596152 | etot = -16.7749170833296 +992000 ekin = 2.52496188361677 | erot = 2.72509937739588 | epot = -21.7730940251365 | etot = -16.5230327641239 +993000 ekin = 2.06107125732198 | erot = 2.79131355143356 | epot = -21.7326833691733 | etot = -16.8802985604177 +994000 ekin = 2.40031262466104 | erot = 2.5219233481115 | epot = -21.7261274920277 | etot = -16.8038915192551 +995000 ekin = 1.80633536079933 | erot = 2.07468376575716 | epot = -21.7283755003117 | etot = -17.8473563737552 +996000 ekin = 2.61788487499682 | erot = 2.63730746697003 | epot = -21.6837220732346 | etot = -16.4285297312677 +997000 ekin = 3.17513078038726 | erot = 2.07778272001357 | epot = -21.6151676277683 | etot = -16.3622541273675 +998000 ekin = 2.82648577435409 | erot = 2.39219801181103 | epot = -21.4967856271291 | etot = -16.278101840964 +999000 ekin = 2.15841415676437 | erot = 2.8705487674429 | epot = -21.4943522577851 | etot = -16.4653893335778 +1000000 ekin = 2.16735910095287 | erot = 2.44618830827923 | epot = -21.395427974522 | etot = -16.7818805652899 + 1000000 0.096327071 -1.3608937 0.023679494 -1.2017543 -3.298683e-05 +Loop time of 28.7478 on 1 procs for 1000000 steps with 16 atoms + +Performance: 30054.487 tau/day, 34785.286 timesteps/s +99.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 23.177 | 23.177 | 23.177 | 0.0 | 80.62 +Bond | 0.9075 | 0.9075 | 0.9075 | 0.0 | 3.16 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19114 | 0.19114 | 0.19114 | 0.0 | 0.66 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 4.1695 | 4.1695 | 4.1695 | 0.0 | 14.50 +Other | | 0.303 | | | 1.05 + +Nlocal: 16.0 ave 16.0 max 16.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.0 ave 0.0 max 0.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 89.0 ave 89.0 max 89.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 89 +Ave neighs/atom = 5.5625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:28 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.4 new file mode 100644 index 0000000000..773305140b --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.30Jun20.duplex2.g++.4 @@ -0,0 +1,1176 @@ +LAMMPS (30 Jun 2020) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.9560004 + ghost atom cutoff = 2.5 + binsize = 0.97800022, bins = 41 41 41 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +0 ekin = 0 | erot = 0 | epot = -24.5312382023598 | etot = -24.5312382023598 +Per MPI rank memory allocation (min/avg/max) = 7.73 | 7.787 | 7.844 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 +2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504 +3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198 +4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505 +5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 +6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 +7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 +8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614 +9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 +10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463 +11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202 +12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194 +13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949 +14000 ekin = 1.90680463918722 | erot = 2.12745987027399 | epot = -23.7545354032947 | etot = -19.7202708938335 +15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 +16000 ekin = 2.7510166356243 | erot = 1.18896277635344 | epot = -23.5745121257654 | etot = -19.6345327137876 +17000 ekin = 2.44090826892662 | erot = 2.38166706806441 | epot = -23.5888433865641 | etot = -18.766268049573 +18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 +19000 ekin = 2.19378610033861 | erot = 2.45183819484609 | epot = -23.5449084745393 | etot = -18.8992841793546 +20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056893 | etot = -19.6864422053173 +21000 ekin = 2.27781532351243 | erot = 2.76369118136086 | epot = -23.5986545956161 | etot = -18.5571480907428 +22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449207 +23000 ekin = 1.99952884103097 | erot = 2.28032953163857 | epot = -23.4448504933921 | etot = -19.1649921207226 +24000 ekin = 2.19993258930349 | erot = 2.97916455146848 | epot = -23.365299008021 | etot = -18.1862018672491 +25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 +26000 ekin = 1.99390998801617 | erot = 2.79250495479074 | epot = -23.1859723519608 | etot = -18.3995574091539 +27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421 +28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913 +29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138 +30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198 +31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782 +32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051 +33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434 +34000 ekin = 2.28023843988047 | erot = 3.11357086039974 | epot = -23.0617618407572 | etot = -17.667952540477 +35000 ekin = 2.88795920533174 | erot = 1.81662227096289 | epot = -23.1342233361349 | etot = -18.4296418598403 +36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 +37000 ekin = 2.22699211630433 | erot = 1.73889017332475 | epot = -23.2291614908027 | etot = -19.2632792011737 +38000 ekin = 2.13593461964592 | erot = 3.07590136326315 | epot = -23.1607724763685 | etot = -17.9489364934594 +39000 ekin = 2.08839393640823 | erot = 2.80471150509566 | epot = -23.1352878747759 | etot = -18.242182433272 +40000 ekin = 2.94982054413846 | erot = 2.19484102372241 | epot = -23.1842229043853 | etot = -18.0395613365244 +41000 ekin = 2.47855373480179 | erot = 3.46795094832272 | epot = -23.1698888629099 | etot = -17.2233841797854 +42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 +43000 ekin = 2.16695829201326 | erot = 2.67063324875935 | epot = -22.9841690345739 | etot = -18.1465774938013 +44000 ekin = 2.3251045436594 | erot = 3.31069456451415 | epot = -22.9099977707014 | etot = -17.2741986625279 +45000 ekin = 1.8593572517472 | erot = 3.48256913429864 | epot = -22.7853293556222 | etot = -17.4434029695763 +46000 ekin = 2.59906260222481 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 +47000 ekin = 1.90419350976819 | erot = 3.39352467596445 | epot = -22.5624536061979 | etot = -17.2647354204652 +48000 ekin = 2.46191536162942 | erot = 2.50024189038397 | epot = -22.5888330081063 | etot = -17.6266757560929 +49000 ekin = 3.18008619674969 | erot = 2.18329398142911 | epot = -22.6110647388652 | etot = -17.2476845606864 +50000 ekin = 2.92380640638812 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295054 +51000 ekin = 2.8672950322524 | erot = 2.67529217516736 | epot = -22.6748886664557 | etot = -17.132301459036 +52000 ekin = 2.30283827457733 | erot = 1.82645474029551 | epot = -22.6607030819086 | etot = -18.5314100670358 +53000 ekin = 3.18697616339314 | erot = 1.6721126504968 | epot = -22.7158951183044 | etot = -17.8568063044145 +54000 ekin = 2.63274995193147 | erot = 1.96664130685842 | epot = -22.7877787224364 | etot = -18.1883874636465 +55000 ekin = 3.18311630681889 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 +56000 ekin = 2.55275960671528 | erot = 3.05720384772626 | epot = -22.8187750450683 | etot = -17.2088115906267 +57000 ekin = 2.43682051944964 | erot = 3.45782031837858 | epot = -22.7770565571277 | etot = -16.8824157192995 +58000 ekin = 1.93888380963701 | erot = 2.51321017005837 | epot = -22.7135987564736 | etot = -18.2615047767782 +59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 +60000 ekin = 2.80661395039301 | erot = 2.89055248290058 | epot = -22.5801959967487 | etot = -16.8830295634551 +61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677 +62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319 +63000 ekin = 2.65627195091607 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 +64000 ekin = 2.12379240032878 | erot = 2.79203441675509 | epot = -22.3495990435982 | etot = -17.4337722265143 +65000 ekin = 1.86782238979936 | erot = 2.70277079938777 | epot = -22.3710220966341 | etot = -17.8004289074469 +66000 ekin = 2.74983103317414 | erot = 1.93532287297332 | epot = -22.3642892005434 | etot = -17.679135294396 +67000 ekin = 2.51092055125345 | erot = 2.46618624666166 | epot = -22.3997780561407 | etot = -17.4226712582256 +68000 ekin = 2.95469759114171 | erot = 1.97026833535318 | epot = -22.465077041847 | etot = -17.5401111153521 +69000 ekin = 2.60179538487172 | erot = 2.27022574694886 | epot = -22.4013876082185 | etot = -17.529366476398 +70000 ekin = 2.38624525335422 | erot = 2.82124637267727 | epot = -22.3329612644328 | etot = -17.1254696384013 +71000 ekin = 2.6264191985346 | erot = 2.8933242992384 | epot = -22.3324946257813 | etot = -16.8127511280083 +72000 ekin = 2.93199679301318 | erot = 2.83600213853039 | epot = -22.4418753486332 | etot = -16.6738764170896 +73000 ekin = 2.20521324648382 | erot = 3.05063841714452 | epot = -22.5078076718832 | etot = -17.2519560082549 +74000 ekin = 2.16594519672766 | erot = 2.82993872672919 | epot = -22.5187768617569 | etot = -17.5228929383001 +75000 ekin = 1.52753824412461 | erot = 1.91758574309004 | epot = -22.6434864113427 | etot = -19.198362424128 +76000 ekin = 1.89477517532867 | erot = 2.83145375092216 | epot = -22.7507099037207 | etot = -18.0244809774698 +77000 ekin = 2.84722966394523 | erot = 3.20523918524772 | epot = -22.8263123696514 | etot = -16.7738435204584 +78000 ekin = 2.44900478430451 | erot = 2.80964787966681 | epot = -22.811923730311 | etot = -17.5532710663397 +79000 ekin = 2.16549328835507 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 +80000 ekin = 2.38929173610466 | erot = 2.5835599737549 | epot = -22.7453472674482 | etot = -17.7724955575887 +81000 ekin = 2.74182188149 | erot = 1.92580771183152 | epot = -22.6872721828912 | etot = -18.0196425895697 +82000 ekin = 1.90254633515813 | erot = 1.70958501101744 | epot = -22.5904815431895 | etot = -18.9783501970139 +83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292 +84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674 +85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645 +86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608 +87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556766 | etot = -18.3295663221553 +88000 ekin = 1.7511616822056 | erot = 2.36434608342923 | epot = -22.4232555875235 | etot = -18.3077478218887 +89000 ekin = 1.85498863251071 | erot = 3.29466014836524 | epot = -22.4615925106509 | etot = -17.3119437297749 +90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 +91000 ekin = 2.40026068010467 | erot = 3.13124542611032 | epot = -22.5445138059197 | etot = -17.0130076997047 +92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756694 +93000 ekin = 3.04452081584098 | erot = 3.02893158250343 | epot = -22.4857514998612 | etot = -16.4122991015168 +94000 ekin = 3.21054020599498 | erot = 1.87554208928456 | epot = -22.58235617796 | etot = -17.4962738826805 +95000 ekin = 3.49164555041805 | erot = 2.891072597541 | epot = -22.651746211573 | etot = -16.269028063614 +96000 ekin = 2.89611459837769 | erot = 2.3840369162805 | epot = -22.6376886129393 | etot = -17.3575370982811 +97000 ekin = 1.94001816357314 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 +98000 ekin = 2.21812472183551 | erot = 3.66512951907027 | epot = -22.540020786367 | etot = -16.6567665454612 +99000 ekin = 1.96304801418099 | erot = 2.78092002528642 | epot = -22.4500077741119 | etot = -17.7060397346445 +100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.380628502186 | etot = -17.9382918965629 +101000 ekin = 2.13576431486591 | erot = 2.39189697670581 | epot = -22.3671198416411 | etot = -17.8394585500694 +102000 ekin = 1.54265458925823 | erot = 2.31301627489862 | epot = -22.3596033820569 | etot = -18.5039325179 +103000 ekin = 1.6493299781162 | erot = 2.8270014677761 | epot = -22.4044472055819 | etot = -17.9281157596896 +104000 ekin = 1.88425130865015 | erot = 3.36695629589131 | epot = -22.4614117565727 | etot = -17.2102041520312 +105000 ekin = 2.0873628063424 | erot = 1.99902589912496 | epot = -22.4857870795246 | etot = -18.3993983740573 +106000 ekin = 2.85192200005482 | erot = 1.96124421177816 | epot = -22.4885148263279 | etot = -17.6753486144949 +107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 +108000 ekin = 2.43341212242249 | erot = 1.71014523953267 | epot = -22.4750159709764 | etot = -18.3314586090212 +109000 ekin = 2.3240302459673 | erot = 2.92730273400666 | epot = -22.454444740465 | etot = -17.203111760491 +110000 ekin = 2.75939007795593 | erot = 2.37261248457831 | epot = -22.4066316113364 | etot = -17.2746290488021 +111000 ekin = 2.30202775259985 | erot = 2.09098171366695 | epot = -22.340628179725 | etot = -17.9476187134582 +112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 +113000 ekin = 2.80286812020301 | erot = 1.68317583122193 | epot = -22.1739192926258 | etot = -17.6878753412008 +114000 ekin = 3.41134331362354 | erot = 2.66279011393035 | epot = -22.2993892060878 | etot = -16.225255778534 +115000 ekin = 3.04096848543599 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 +116000 ekin = 3.18249263106367 | erot = 3.2187278057963 | epot = -22.376612031037 | etot = -15.975391594177 +117000 ekin = 3.04033644338919 | erot = 2.41632774149289 | epot = -22.3406101341932 | etot = -16.8839459493112 +118000 ekin = 3.22976632794611 | erot = 1.46870208555872 | epot = -22.262910646297 | etot = -17.5644422327922 +119000 ekin = 2.35815331598994 | erot = 3.0746467591689 | epot = -22.21629705762 | etot = -16.7834969824611 +120000 ekin = 1.93901604028919 | erot = 2.21087803685819 | epot = -22.1596747789505 | etot = -18.0097807018031 +121000 ekin = 1.9479198834689 | erot = 3.06697908719323 | epot = -22.1473490758083 | etot = -17.1324501051462 +122000 ekin = 1.69642311218451 | erot = 1.71065948591523 | epot = -22.235021693017 | etot = -18.8279390949172 +123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 +124000 ekin = 2.74229806685693 | erot = 1.94346011848798 | epot = -22.3376426377462 | etot = -17.6518844524013 +125000 ekin = 2.7762803161376 | erot = 1.95737420539166 | epot = -22.3561899601979 | etot = -17.6225354386687 +126000 ekin = 2.05898577806786 | erot = 1.47493157618748 | epot = -22.3918669376121 | etot = -18.8579495833568 +127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304 +128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694 +129000 ekin = 2.51771860981078 | erot = 2.38745668871878 | epot = -22.3622404512641 | etot = -17.4570651527345 +130000 ekin = 1.60778116741171 | erot = 2.81983062254804 | epot = -22.3043401463427 | etot = -17.8767283563829 +131000 ekin = 2.27966529707091 | erot = 2.29465997580787 | epot = -22.1860056729234 | etot = -17.6116804000446 +132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829513 | etot = -16.8070866223112 +133000 ekin = 2.00184520718143 | erot = 2.13597622566091 | epot = -22.0860804435183 | etot = -17.948259010676 +134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 +135000 ekin = 1.7899169229158 | erot = 2.40585579784187 | epot = -22.0564792277569 | etot = -17.8607065069993 +136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751456 | etot = -18.2917007283574 +137000 ekin = 2.36475220491125 | erot = 1.9307510547685 | epot = -22.101884847306 | etot = -17.8063815876263 +138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.1589207193491 | etot = -17.6201603494126 +139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145626 | etot = -16.84128897909 +140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794808 | etot = -17.1453633662654 +141000 ekin = 1.8939664036255 | erot = 3.12730191483889 | epot = -22.6943708703896 | etot = -17.6731025519252 +142000 ekin = 2.48698722341786 | erot = 2.50204475841096 | epot = -22.8022645411413 | etot = -17.8132325593125 +143000 ekin = 2.39031114354902 | erot = 2.72027514737476 | epot = -22.7789363640122 | etot = -17.6683500730884 +144000 ekin = 1.93009742932804 | erot = 2.68112648713777 | epot = -22.6600942975093 | etot = -18.0488703810435 +145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640414 +146000 ekin = 2.4125202126428 | erot = 2.08569022934172 | epot = -22.5607640770181 | etot = -18.0625536350336 +147000 ekin = 1.44642974398304 | erot = 1.86921415702346 | epot = -22.4437745695726 | etot = -19.1281306685661 +148000 ekin = 1.94224767107088 | erot = 2.57935525538891 | epot = -22.4110987100047 | etot = -17.8894957835449 +149000 ekin = 2.03195649040454 | erot = 3.31786202502785 | epot = -22.312227106758 | etot = -16.9624085913257 +150000 ekin = 2.47792894576432 | erot = 2.68612874200304 | epot = -22.1392843642773 | etot = -16.97522667651 +151000 ekin = 2.75692645092955 | erot = 1.8812256584813 | epot = -21.9329416416723 | etot = -17.2947895322614 +152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.7450724909841 | etot = -17.1885317140438 +153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 +154000 ekin = 2.31433640945477 | erot = 2.19304386678895 | epot = -21.5946356595637 | etot = -17.08725538332 +155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409437 | etot = -17.072809542134 +156000 ekin = 2.69151609119638 | erot = 2.25048211983204 | epot = -21.7610571974251 | etot = -16.8190589863967 +157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797743 | etot = -15.1756869604107 +158000 ekin = 2.88173407476086 | erot = 2.69702262693025 | epot = -21.8854957137509 | etot = -16.3067390120598 +159000 ekin = 3.15173323195918 | erot = 2.6174347371013 | epot = -21.8245251626835 | etot = -16.055357193623 +160000 ekin = 2.54983562435716 | erot = 3.26037467643909 | epot = -21.8527884226329 | etot = -16.0425781218367 +161000 ekin = 2.47569624391789 | erot = 2.4441841652721 | epot = -21.7973550812187 | etot = -16.8774746720287 +162000 ekin = 2.94228722137381 | erot = 2.59784970938384 | epot = -21.7813251561029 | etot = -16.2411882253452 +163000 ekin = 3.25812805712344 | erot = 2.25239331007842 | epot = -21.8200893075211 | etot = -16.3095679403192 +164000 ekin = 3.52786799143084 | erot = 2.22392713421412 | epot = -21.7646946348872 | etot = -16.0128995092423 +165000 ekin = 2.47839548873418 | erot = 2.58744140761169 | epot = -21.6790952945041 | etot = -16.6132583981583 +166000 ekin = 2.14435847552792 | erot = 3.04732688845808 | epot = -21.6219995979977 | etot = -16.4303142340117 +167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 +168000 ekin = 1.74464407802389 | erot = 2.78052653338966 | epot = -21.4288999288375 | etot = -16.903729317424 +169000 ekin = 1.8068912909333 | erot = 2.46391033708928 | epot = -21.4128285618694 | etot = -17.1420269338468 +170000 ekin = 1.69498145941511 | erot = 2.88911238881156 | epot = -21.4319269866204 | etot = -16.8478331383937 +171000 ekin = 2.15326316196646 | erot = 1.6134654780187 | epot = -21.2861470779284 | etot = -17.5194184379432 +172000 ekin = 1.67904916339532 | erot = 2.36509147316374 | epot = -21.1250864759441 | etot = -17.080945839385 +173000 ekin = 2.05349972960735 | erot = 2.18864665107749 | epot = -21.0744450592631 | etot = -16.8322986785783 +174000 ekin = 2.49402795941962 | erot = 3.1039231700088 | epot = -20.9332609664625 | etot = -15.335309837034 +175000 ekin = 2.60611029063986 | erot = 2.90993176119179 | epot = -20.8533230180669 | etot = -15.3372809662352 +176000 ekin = 2.14535974511638 | erot = 2.6771051102154 | epot = -20.8508037764829 | etot = -16.0283389211512 +177000 ekin = 2.82654664242577 | erot = 2.8064781965732 | epot = -20.9303681620826 | etot = -15.2973433230837 +178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 +179000 ekin = 2.33834827123179 | erot = 2.84870047825868 | epot = -21.1082901606944 | etot = -15.9212414112039 +180000 ekin = 2.39362550925046 | erot = 2.94575326168225 | epot = -21.1089731290028 | etot = -15.7695943580701 +181000 ekin = 2.78703231260152 | erot = 3.29998898392533 | epot = -21.0761138110654 | etot = -14.9890925145385 +182000 ekin = 3.023383912392 | erot = 2.3253310746288 | epot = -21.0444377426861 | etot = -15.6957227556653 +183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 +184000 ekin = 2.56448211253962 | erot = 2.77267067014069 | epot = -20.6657911214549 | etot = -15.3286383387746 +185000 ekin = 2.16427057092672 | erot = 1.95880146934287 | epot = -20.5647658775173 | etot = -16.4416938372477 +186000 ekin = 2.06536030915311 | erot = 3.1459346313777 | epot = -20.4537584304771 | etot = -15.2424634899463 +187000 ekin = 2.43846121057803 | erot = 1.93593042270706 | epot = -20.4775765627296 | etot = -16.1031849294445 +188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 +189000 ekin = 1.67206333515897 | erot = 3.05807378739725 | epot = -20.6184572736204 | etot = -15.8883201510642 +190000 ekin = 1.96995062226967 | erot = 2.943019674394 | epot = -20.6150380630742 | etot = -15.7020677664105 +191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708366 +192000 ekin = 3.58105122568799 | erot = 2.89866835149673 | epot = -20.5550364560059 | etot = -14.0753168788212 +193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 +194000 ekin = 2.65963556416735 | erot = 2.28486501061266 | epot = -20.4488832942326 | etot = -15.5043827194525 +195000 ekin = 1.85289053427901 | erot = 2.65318671222086 | epot = -20.3816844231207 | etot = -15.8756071766209 +196000 ekin = 2.28257181147918 | erot = 2.31175601065464 | epot = -20.4051132325268 | etot = -15.810785410393 +197000 ekin = 2.49770460330585 | erot = 2.55587879440512 | epot = -20.4716020539923 | etot = -15.4180186562813 +198000 ekin = 2.01700960777428 | erot = 1.51922008609382 | epot = -20.4907970823155 | etot = -16.9545673884474 +199000 ekin = 1.50027537520987 | erot = 2.19604462463445 | epot = -20.5138434458212 | etot = -16.8175234459769 +200000 ekin = 1.64850512926723 | erot = 2.45966335482571 | epot = -20.4934420686449 | etot = -16.385273584552 +201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 +202000 ekin = 2.30895175475241 | erot = 2.55653293887659 | epot = -20.6262537118088 | etot = -15.7607690181798 +203000 ekin = 1.64768887888552 | erot = 2.11556417528284 | epot = -20.6617888215465 | etot = -16.8985357673782 +204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556681 | etot = -16.7035380860975 +205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806697 +206000 ekin = 2.56613069661945 | erot = 2.2162424422446 | epot = -21.0621833598182 | etot = -16.2798102209542 +207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430866 | etot = -15.2672180660384 +208000 ekin = 2.54208934028226 | erot = 2.22605232144503 | epot = -21.3476404533667 | etot = -16.5794987916394 +209000 ekin = 3.84151461096732 | erot = 2.16534559513904 | epot = -21.4932373455843 | etot = -15.486377139478 +210000 ekin = 3.06873591712904 | erot = 2.24760815652572 | epot = -21.6427793540355 | etot = -16.3264352803807 +211000 ekin = 1.64176280869923 | erot = 2.17721976802013 | epot = -21.8130439048271 | etot = -17.9940613281078 +212000 ekin = 2.5985934050661 | erot = 2.41520703335867 | epot = -21.9964648294562 | etot = -16.9826643910315 +213000 ekin = 2.51136104390039 | erot = 1.99503544560739 | epot = -22.161492842604 | etot = -17.6550963530962 +214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 +215000 ekin = 2.53408528186206 | erot = 1.84963848601796 | epot = -22.1148567901871 | etot = -17.7311330223071 +216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469 +217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455 +218000 ekin = 2.43936294263937 | erot = 2.41974828067302 | epot = -22.2447049583244 | etot = -17.385593735012 +219000 ekin = 2.30221269367205 | erot = 2.65120674162377 | epot = -22.2807164841742 | etot = -17.3272970488784 +220000 ekin = 1.70065256620687 | erot = 2.34758543213917 | epot = -22.2809933538228 | etot = -18.2327553554767 +221000 ekin = 2.09298237125575 | erot = 2.4788648159591 | epot = -22.267957001012 | etot = -17.6961098137972 +222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659 +223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791 +224000 ekin = 2.59583657132575 | erot = 2.93869915115498 | epot = -22.1425986650605 | etot = -16.6080629425798 +225000 ekin = 3.29351563254165 | erot = 2.84339535814139 | epot = -22.12757310355 | etot = -15.990662112867 +226000 ekin = 3.03135339447922 | erot = 2.08293143143603 | epot = -22.15283624886 | etot = -17.0385514229448 +227000 ekin = 2.50176282992082 | erot = 3.15084128846394 | epot = -22.2250438959745 | etot = -16.5724397775897 +228000 ekin = 2.32013498351673 | erot = 2.67554406359434 | epot = -22.3177515383564 | etot = -17.3220724912453 +229000 ekin = 2.89545450975318 | erot = 2.90735055857064 | epot = -22.4361496683347 | etot = -16.6333446000109 +230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 +231000 ekin = 2.0778632375453 | erot = 3.1067397369644 | epot = -22.5896609633152 | etot = -17.4050579888055 +232000 ekin = 2.1202374109541 | erot = 1.98747810033065 | epot = -22.5738924334392 | etot = -18.4661769221544 +233000 ekin = 2.33571877855589 | erot = 2.83585090202734 | epot = -22.5402065195541 | etot = -17.3686368389708 +234000 ekin = 2.10578223747154 | erot = 2.07381218733635 | epot = -22.5507693150832 | etot = -18.3711748902754 +235000 ekin = 2.44321041214394 | erot = 2.80846352304316 | epot = -22.5606929563186 | etot = -17.3090190211315 +236000 ekin = 2.93630791731799 | erot = 3.06315918531728 | epot = -22.4860653874721 | etot = -16.4865982848368 +237000 ekin = 3.21264879506079 | erot = 3.26866508478298 | epot = -22.3683553437861 | etot = -15.8870414639423 +238000 ekin = 2.46595539123277 | erot = 2.32502019506662 | epot = -22.3144456769666 | etot = -17.5234700906672 +239000 ekin = 2.10325864915823 | erot = 2.47631139904042 | epot = -22.301139292181 | etot = -17.7215692439824 +240000 ekin = 1.77270999777839 | erot = 2.60141429112663 | epot = -22.2344206081543 | etot = -17.8602963192493 +241000 ekin = 1.94952922244078 | erot = 1.39715216866763 | epot = -22.2207225048761 | etot = -18.8740411137677 +242000 ekin = 3.05687991591411 | erot = 2.00862394928705 | epot = -22.2213200390943 | etot = -17.1558161738932 +243000 ekin = 2.86735711945299 | erot = 1.7994811867468 | epot = -22.2697610280427 | etot = -17.6029227218429 +244000 ekin = 2.00525854269389 | erot = 2.36445341214556 | epot = -22.2726788994494 | etot = -17.90296694461 +245000 ekin = 2.28011102404838 | erot = 2.787005205328 | epot = -22.2995433574618 | etot = -17.2324271280854 +246000 ekin = 2.06819738789813 | erot = 2.24624952782284 | epot = -22.2551680110137 | etot = -17.9407210952928 +247000 ekin = 1.69964711256213 | erot = 3.22260619239826 | epot = -22.1916408256116 | etot = -17.2693875206512 +248000 ekin = 1.92997585194759 | erot = 3.61155944514366 | epot = -22.0096484177852 | etot = -16.468113120694 +249000 ekin = 2.16278530892653 | erot = 3.27771891456707 | epot = -21.8856058980726 | etot = -16.445101674579 +250000 ekin = 2.32204054211025 | erot = 2.46317574116849 | epot = -21.8028762710591 | etot = -17.0176599877804 +251000 ekin = 1.23768964067255 | erot = 2.241505337621 | epot = -21.7630657074039 | etot = -18.2838707291104 +252000 ekin = 1.79818833522214 | erot = 2.12556386664128 | epot = -21.7586349357284 | etot = -17.834882733865 +253000 ekin = 2.12809689846393 | erot = 2.59685639208403 | epot = -21.7226495687757 | etot = -16.9976962782278 +254000 ekin = 2.46813261968533 | erot = 2.00391812662871 | epot = -21.7113918037362 | etot = -17.2393410574221 +255000 ekin = 2.31566729087291 | erot = 2.03619058028117 | epot = -21.7265453183256 | etot = -17.3746874471715 +256000 ekin = 2.87223929491326 | erot = 2.61790933826622 | epot = -21.659332511914 | etot = -16.1691838787345 +257000 ekin = 2.85756762932926 | erot = 2.08174673916199 | epot = -21.6161821054731 | etot = -16.6768677369818 +258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706726 | etot = -17.124651709371 +259000 ekin = 2.23305784057759 | erot = 2.88843859953736 | epot = -21.5040039667854 | etot = -16.3825075266705 +260000 ekin = 2.49862397932476 | erot = 2.3833688584839 | epot = -21.488210637319 | etot = -16.6062177995103 +261000 ekin = 2.09280296934734 | erot = 2.39632540029206 | epot = -21.4325331777953 | etot = -16.9434048081559 +262000 ekin = 2.33576913564289 | erot = 2.67273419354396 | epot = -21.3832241450035 | etot = -16.3747208158166 +263000 ekin = 2.20536189489354 | erot = 2.71530627040564 | epot = -21.4329409070981 | etot = -16.5122727417989 +264000 ekin = 2.2858247573423 | erot = 2.76839346219662 | epot = -21.3931084431599 | etot = -16.338890223621 +265000 ekin = 1.70928536820409 | erot = 1.79395423442895 | epot = -21.2682341921474 | etot = -17.7649945895143 +266000 ekin = 2.48721735474525 | erot = 2.08745460533225 | epot = -21.1746995817337 | etot = -16.6000276216562 +267000 ekin = 2.69283567987773 | erot = 2.10301910407212 | epot = -21.1705161290062 | etot = -16.3746613450563 +268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.1647521126509 | etot = -15.3552039188565 +269000 ekin = 3.50713810468527 | erot = 2.35763817348002 | epot = -21.1537110688983 | etot = -15.288934790733 +270000 ekin = 3.50686942248863 | erot = 1.86462765875889 | epot = -21.1925508822801 | etot = -15.8210538010326 +271000 ekin = 3.57026082273992 | erot = 2.08172467795388 | epot = -21.277581718294 | etot = -15.6255962176003 +272000 ekin = 2.4484752533773 | erot = 3.08466485039763 | epot = -21.3619851902072 | etot = -15.8288450864322 +273000 ekin = 2.39748176307242 | erot = 3.1335505044672 | epot = -21.4386234252579 | etot = -15.9075911577183 +274000 ekin = 2.48208144431864 | erot = 2.00552494041966 | epot = -21.4476232953882 | etot = -16.9600169106499 +275000 ekin = 2.4872108114937 | erot = 3.05413598233607 | epot = -21.4713984309062 | etot = -15.9300516370765 +276000 ekin = 2.82709589676966 | erot = 2.88384306577857 | epot = -21.443459011816 | etot = -15.7325200492678 +277000 ekin = 2.23479555963312 | erot = 2.20310851955639 | epot = -21.3883073251199 | etot = -16.9504032459304 +278000 ekin = 2.81418916407429 | erot = 3.24537052192614 | epot = -21.3155364074003 | etot = -15.2559767213999 +279000 ekin = 2.57366525203698 | erot = 1.81705578305929 | epot = -21.2862101233851 | etot = -16.8954890882888 +280000 ekin = 2.41063464320149 | erot = 1.76282693004732 | epot = -21.254962528096 | etot = -17.0815009548472 +281000 ekin = 2.58126226070487 | erot = 2.29258221702168 | epot = -21.306394928225 | etot = -16.4325504504985 +282000 ekin = 3.02016903398222 | erot = 2.4309452389034 | epot = -21.4340900724633 | etot = -15.9829757995777 +283000 ekin = 2.5926914979033 | erot = 2.11330689541034 | epot = -21.6296517079942 | etot = -16.9236533146805 +284000 ekin = 2.51704243107537 | erot = 3.13156683036759 | epot = -21.7452694753527 | etot = -16.0966602139097 +285000 ekin = 2.4236537221525 | erot = 1.77228258125505 | epot = -21.8557019037769 | etot = -17.6597656003694 +286000 ekin = 1.94467195521662 | erot = 2.03660974116722 | epot = -21.901435736722 | etot = -17.9201540403382 +287000 ekin = 2.56319670376176 | erot = 2.60867050510154 | epot = -21.9067509934901 | etot = -16.7348837846268 +288000 ekin = 2.19574207425736 | erot = 1.69805542160022 | epot = -21.8143855675961 | etot = -17.9205880717385 +289000 ekin = 2.35326278833023 | erot = 1.65840109676148 | epot = -21.6976038565285 | etot = -17.6859399714368 +290000 ekin = 2.35194561775041 | erot = 1.99444238353745 | epot = -21.6551012116075 | etot = -17.3087132103196 +291000 ekin = 1.48585281531713 | erot = 2.66475825861556 | epot = -21.56036793472 | etot = -17.4097568607873 +292000 ekin = 2.1073994475645 | erot = 2.42809824662638 | epot = -21.4451596117638 | etot = -16.9096619175729 +293000 ekin = 2.11618090223715 | erot = 1.86694554151196 | epot = -21.3593625692768 | etot = -17.3762361255277 +294000 ekin = 2.06078090566327 | erot = 2.13941873359473 | epot = -21.232623310094 | etot = -17.032423670836 +295000 ekin = 2.11467178034796 | erot = 2.32673436675183 | epot = -21.1123588667461 | etot = -16.6709527196463 +296000 ekin = 1.53087058859334 | erot = 2.94008409149154 | epot = -21.2112197533848 | etot = -16.7402650732999 +297000 ekin = 2.52732986791201 | erot = 2.18380855337859 | epot = -21.1955190508786 | etot = -16.484380629588 +298000 ekin = 1.89033945823201 | erot = 2.02521913176003 | epot = -21.2593750718295 | etot = -17.3438164818375 +299000 ekin = 1.87142873048437 | erot = 1.6640456322155 | epot = -21.2919162310488 | etot = -17.7564418683489 +300000 ekin = 2.23872615546785 | erot = 1.50807257618898 | epot = -21.3339204593826 | etot = -17.5871217277257 +301000 ekin = 1.99965506724556 | erot = 2.00145094516845 | epot = -21.4707589194324 | etot = -17.4696529070184 +302000 ekin = 1.76370349732521 | erot = 2.2378770890149 | epot = -21.5675275978257 | etot = -17.5659470114856 +303000 ekin = 2.69610887251788 | erot = 1.69957221429742 | epot = -21.5563765448091 | etot = -17.1606954579938 +304000 ekin = 2.55447143501921 | erot = 2.02060813090351 | epot = -21.5692327321341 | etot = -16.9941531662114 +305000 ekin = 2.38230604232715 | erot = 2.31489374428117 | epot = -21.5335950166329 | etot = -16.8363952300246 +306000 ekin = 2.07785475765117 | erot = 2.45230660685968 | epot = -21.4550895345846 | etot = -16.9249281700738 +307000 ekin = 3.17130424567277 | erot = 3.29574614566804 | epot = -21.4151535289883 | etot = -14.9481031376475 +308000 ekin = 3.40959217051674 | erot = 2.68389483402971 | epot = -21.4778643688409 | etot = -15.3843773642944 +309000 ekin = 2.36068264180093 | erot = 2.91715332823343 | epot = -21.5794336507741 | etot = -16.3015976807397 +310000 ekin = 2.49952357229221 | erot = 2.3602895089614 | epot = -21.5982142524176 | etot = -16.738401171164 +311000 ekin = 2.53288726180907 | erot = 2.29596940545853 | epot = -21.6418553661547 | etot = -16.8129986988871 +312000 ekin = 2.05123272208704 | erot = 2.92023923411836 | epot = -21.7377547517075 | etot = -16.7662827955021 +313000 ekin = 1.80834719374889 | erot = 2.29357283142128 | epot = -21.7993116362532 | etot = -17.697391611083 +314000 ekin = 2.30684015099018 | erot = 2.20859462712275 | epot = -21.8029398081388 | etot = -17.2875050300258 +315000 ekin = 1.86413924486173 | erot = 2.14748794238473 | epot = -21.8550418960799 | etot = -17.8434147088335 +316000 ekin = 2.20558056533516 | erot = 3.03447287931581 | epot = -21.8868412075708 | etot = -16.6467877629199 +317000 ekin = 2.4782093112548 | erot = 3.56870099099487 | epot = -21.9902146748518 | etot = -15.9433043726022 +318000 ekin = 2.36582343801679 | erot = 3.01887804681551 | epot = -22.1178732891163 | etot = -16.7331718042839 +319000 ekin = 2.40464629760758 | erot = 3.15910789488741 | epot = -22.2289401281564 | etot = -16.6651859356615 +320000 ekin = 1.80206494109346 | erot = 2.83527990295433 | epot = -22.3120263401861 | etot = -17.6746814961383 +321000 ekin = 2.91146951948762 | erot = 2.25772268449837 | epot = -22.3029455835946 | etot = -17.1337533796087 +322000 ekin = 2.8226351296685 | erot = 2.67950826833979 | epot = -22.3041650189947 | etot = -16.8020216209864 +323000 ekin = 2.067323568424 | erot = 2.31975284775299 | epot = -22.3338840353559 | etot = -17.9468076191789 +324000 ekin = 2.6012747278288 | erot = 2.58351861537749 | epot = -22.3215168526943 | etot = -17.1367235094881 +325000 ekin = 3.45560055552842 | erot = 2.50162515355503 | epot = -22.1825527777624 | etot = -16.2253270686789 +326000 ekin = 3.51422890604519 | erot = 2.8442606101801 | epot = -22.0201095272524 | etot = -15.6616200110271 +327000 ekin = 2.63551490316294 | erot = 2.20570805472232 | epot = -21.9384479867006 | etot = -17.0972250288154 +328000 ekin = 1.8043914440792 | erot = 2.37599512200969 | epot = -21.8619803976419 | etot = -17.681593831553 +329000 ekin = 2.15766181563134 | erot = 2.45286496267961 | epot = -21.8518523862111 | etot = -17.2413256079002 +330000 ekin = 1.8483425992464 | erot = 2.03367429366602 | epot = -21.7684095252419 | etot = -17.8863926323295 +331000 ekin = 2.3531484336258 | erot = 1.80165819621477 | epot = -21.7197009414848 | etot = -17.5648943116442 +332000 ekin = 1.67855936307207 | erot = 2.53341219651311 | epot = -21.733643435588 | etot = -17.5216718760028 +333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 +334000 ekin = 2.2655199008178 | erot = 2.62486254825417 | epot = -21.879497107847 | etot = -16.989114658775 +335000 ekin = 2.91208137486082 | erot = 3.11052870452009 | epot = -21.9161692767171 | etot = -15.8935591973362 +336000 ekin = 2.73132973682385 | erot = 2.56213100489405 | epot = -21.8312488568505 | etot = -16.5377881151326 +337000 ekin = 3.15411918141902 | erot = 3.875128198312 | epot = -21.9061152574783 | etot = -14.8768678777473 +338000 ekin = 2.33141760424507 | erot = 2.13211945089679 | epot = -21.913746111238 | etot = -17.4502090560961 +339000 ekin = 1.71915361945718 | erot = 2.31270220754042 | epot = -21.9042074773719 | etot = -17.8723516503743 +340000 ekin = 1.62199393011805 | erot = 3.16990972384469 | epot = -21.8898233676231 | etot = -17.0979197136604 +341000 ekin = 1.71588704296646 | erot = 3.17642860992462 | epot = -21.8345558128149 | etot = -16.9422401599238 +342000 ekin = 1.82178091247658 | erot = 2.58875985611025 | epot = -21.7161502950572 | etot = -17.3056095264704 +343000 ekin = 3.08559255942693 | erot = 2.94813449265469 | epot = -21.7030445300996 | etot = -15.669317478018 +344000 ekin = 2.95985387154984 | erot = 3.11547515850352 | epot = -21.681548329552 | etot = -15.6062192994986 +345000 ekin = 2.33428072266864 | erot = 2.8804443128302 | epot = -21.6567075042343 | etot = -16.4419824687354 +346000 ekin = 2.02077664062698 | erot = 3.45936833964706 | epot = -21.5877268821218 | etot = -16.1075819018477 +347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766054 | etot = -17.2098038205448 +348000 ekin = 2.79839267202794 | erot = 2.79408776517961 | epot = -21.4682057474677 | etot = -15.8757253102602 +349000 ekin = 2.33820470114615 | erot = 3.12966318670512 | epot = -21.5603039389198 | etot = -16.0924360510685 +350000 ekin = 2.22383234890832 | erot = 2.3888687038801 | epot = -21.5375784703117 | etot = -16.9248774175232 +351000 ekin = 2.33329735253339 | erot = 2.84447430695177 | epot = -21.5078106306152 | etot = -16.33003897113 +352000 ekin = 2.74923373919409 | erot = 2.76796181793622 | epot = -21.5537134920816 | etot = -16.0365179349513 +353000 ekin = 1.76111836153718 | erot = 2.12255592617517 | epot = -21.5037017999955 | etot = -17.6200275122832 +354000 ekin = 2.29967358188085 | erot = 2.37615363620183 | epot = -21.559257977819 | etot = -16.8834307597363 +355000 ekin = 2.32956787601564 | erot = 2.41406261152025 | epot = -21.5311925684016 | etot = -16.7875620808657 +356000 ekin = 2.99536507165416 | erot = 3.01337867890171 | epot = -21.461213826164 | etot = -15.4524700756081 +357000 ekin = 1.79487551861702 | erot = 2.1478177575683 | epot = -21.4425100027869 | etot = -17.4998167266015 +358000 ekin = 2.06856992699964 | erot = 1.91585051553708 | epot = -21.4597512525557 | etot = -17.475330810019 +359000 ekin = 2.03457633089973 | erot = 2.13725650388116 | epot = -21.4345843672419 | etot = -17.2627515324611 +360000 ekin = 2.64289898809605 | erot = 2.45722294398596 | epot = -21.3798303659972 | etot = -16.2797084339152 +361000 ekin = 2.44681633772951 | erot = 2.40323525392196 | epot = -21.4535746870957 | etot = -16.6035230954443 +362000 ekin = 2.27284400709389 | erot = 2.04866562998477 | epot = -21.4444048899961 | etot = -17.1228952529174 +363000 ekin = 3.23945885057604 | erot = 1.79247859381385 | epot = -21.4992698914106 | etot = -16.4673324470207 +364000 ekin = 3.01124200487832 | erot = 2.16495867321709 | epot = -21.5330648567406 | etot = -16.3568641786452 +365000 ekin = 2.51472285580871 | erot = 2.29864111879032 | epot = -21.6252096459668 | etot = -16.8118456713678 +366000 ekin = 2.59356655410024 | erot = 2.21031948632571 | epot = -21.6397726115723 | etot = -16.8358865711463 +367000 ekin = 2.23422490605625 | erot = 1.85375489374337 | epot = -21.7036464131406 | etot = -17.615666613341 +368000 ekin = 2.4774770785368 | erot = 2.36511710555107 | epot = -21.7442459693683 | etot = -16.9016517852804 +369000 ekin = 2.03854183495617 | erot = 2.80790943599038 | epot = -21.8295461127419 | etot = -16.9830948417954 +370000 ekin = 2.08495509326203 | erot = 2.15717784784086 | epot = -21.8579547558588 | etot = -17.6158218147559 +371000 ekin = 2.1649158804987 | erot = 2.10731342711639 | epot = -21.7507302872469 | etot = -17.4785009796318 +372000 ekin = 1.83416420958724 | erot = 1.90082367490456 | epot = -21.6784224725519 | etot = -17.9434345880601 +373000 ekin = 1.97176482573297 | erot = 1.7779600789095 | epot = -21.6393712386778 | etot = -17.8896463340353 +374000 ekin = 2.89940710658305 | erot = 1.91194262525378 | epot = -21.5337545453635 | etot = -16.7224048135267 +375000 ekin = 2.32339676163341 | erot = 1.92362318361284 | epot = -21.421709102519 | etot = -17.1746891572728 +376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856534 | etot = -16.4995557717021 +377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068232 | etot = -17.4368432104451 +378000 ekin = 2.38351514056703 | erot = 2.54156262207208 | epot = -21.3122380587448 | etot = -16.3871602961057 +379000 ekin = 2.08457212928957 | erot = 2.11819645676891 | epot = -21.2663127721437 | etot = -17.0635441860852 +380000 ekin = 2.62168026009058 | erot = 2.36576073073355 | epot = -21.2469701231191 | etot = -16.259529132295 +381000 ekin = 2.42554871977307 | erot = 2.21588725182519 | epot = -21.2594018196931 | etot = -16.6179658480948 +382000 ekin = 2.04454090532122 | erot = 3.35199327879854 | epot = -21.3507561156203 | etot = -15.9542219315006 +383000 ekin = 2.5775676978984 | erot = 1.58356833947096 | epot = -21.4206473136967 | etot = -17.2595112763273 +384000 ekin = 2.32411392435712 | erot = 2.07034159075991 | epot = -21.4254017003271 | etot = -17.0309461852101 +385000 ekin = 1.93815279071873 | erot = 3.2997037447625 | epot = -21.4993838182002 | etot = -16.2615272827189 +386000 ekin = 2.10645704249442 | erot = 2.94380940917573 | epot = -21.5050572923383 | etot = -16.4547908406681 +387000 ekin = 2.28625118399722 | erot = 2.40488022694899 | epot = -21.4350466670762 | etot = -16.74391525613 +388000 ekin = 2.84183807689895 | erot = 2.72440789072404 | epot = -21.448767296848 | etot = -15.882521329225 +389000 ekin = 3.39750799106376 | erot = 3.08194517695383 | epot = -21.6559630447603 | etot = -15.1765098767427 +390000 ekin = 2.82211920760118 | erot = 2.04880343622588 | epot = -21.7229608878358 | etot = -16.8520382440088 +391000 ekin = 2.25113345866118 | erot = 2.45876014532077 | epot = -21.7793475672487 | etot = -17.0694539632668 +392000 ekin = 2.6777973992177 | erot = 2.7527860471579 | epot = -21.9200377033298 | etot = -16.4894542569542 +393000 ekin = 2.07336639249412 | erot = 1.66102921524042 | epot = -22.0500496423093 | etot = -18.3156540345748 +394000 ekin = 2.1138614951422 | erot = 2.4065490584156 | epot = -22.0647062581752 | etot = -17.5442957046174 +395000 ekin = 2.46967791557608 | erot = 2.46187607744979 | epot = -22.0113006362931 | etot = -17.0797466432672 +396000 ekin = 3.17858061422169 | erot = 1.60030928107608 | epot = -21.9570022338792 | etot = -17.1781123385814 +397000 ekin = 2.37483507726777 | erot = 2.17387816921976 | epot = -21.8769234701934 | etot = -17.3282102237059 +398000 ekin = 2.29815779154461 | erot = 2.20148627030488 | epot = -21.8293641014529 | etot = -17.3297200396034 +399000 ekin = 2.66620669497936 | erot = 2.78316441348841 | epot = -21.7420307764657 | etot = -16.2926596679979 +400000 ekin = 1.8196142363994 | erot = 2.77573291920481 | epot = -21.7225828560707 | etot = -17.1272357004665 +401000 ekin = 2.39347596566752 | erot = 3.11237720134103 | epot = -21.763219812775 | etot = -16.2573666457665 +402000 ekin = 4.0137909252526 | erot = 3.58756310879366 | epot = -21.6952307126455 | etot = -14.0938766785993 +403000 ekin = 3.6423872335827 | erot = 3.44210139074532 | epot = -21.6932224157202 | etot = -14.6087337913922 +404000 ekin = 2.52116102522202 | erot = 2.99286839639892 | epot = -21.7395466120138 | etot = -16.2255171903929 +405000 ekin = 2.80514548558626 | erot = 3.09807228440151 | epot = -21.809681120553 | etot = -15.9064633505652 +406000 ekin = 2.32696376764902 | erot = 2.03572639782902 | epot = -21.9111381639248 | etot = -17.5484479984467 +407000 ekin = 2.33504128016394 | erot = 1.91320949168965 | epot = -21.9359478399847 | etot = -17.6876970681311 +408000 ekin = 1.90942025822264 | erot = 2.20375631379572 | epot = -21.9849314014527 | etot = -17.8717548294343 +409000 ekin = 1.98818542800297 | erot = 1.95540808206522 | epot = -22.03783497597 | etot = -18.0942414659018 +410000 ekin = 1.59823476401333 | erot = 1.9127296785249 | epot = -22.0830507565095 | etot = -18.5720863139713 +411000 ekin = 1.87320182179615 | erot = 2.46575148951074 | epot = -22.1911106440467 | etot = -17.8521573327398 +412000 ekin = 2.51909186028136 | erot = 2.65534868642726 | epot = -22.281680067606 | etot = -17.1072395208973 +413000 ekin = 2.80929435327118 | erot = 3.19888285052217 | epot = -22.190767996874 | etot = -16.1825907930807 +414000 ekin = 2.79014519733558 | erot = 2.72515195410933 | epot = -22.1448630242429 | etot = -16.629565872798 +415000 ekin = 2.4678901908732 | erot = 2.24891720770208 | epot = -22.1977268949424 | etot = -17.4809194963671 +416000 ekin = 3.30766536008867 | erot = 1.55878918639504 | epot = -22.1694878213559 | etot = -17.3030332748721 +417000 ekin = 3.95074944679109 | erot = 2.44780201516574 | epot = -22.1018895242094 | etot = -15.7033380622526 +418000 ekin = 2.77340936693416 | erot = 2.68993840817536 | epot = -21.977327562767 | etot = -16.5139797876575 +419000 ekin = 2.38275203991917 | erot = 2.97769109273479 | epot = -21.9010102007428 | etot = -16.5405670680889 +420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003165 | etot = -18.2537699150733 +421000 ekin = 1.36681295471101 | erot = 1.76825921584578 | epot = -21.8412237154645 | etot = -18.7061515449077 +422000 ekin = 1.39959702132374 | erot = 2.73409619318274 | epot = -21.8826128255667 | etot = -17.7489196110602 +423000 ekin = 1.56944982840735 | erot = 3.0745352163647 | epot = -21.9154707534762 | etot = -17.2714857087042 +424000 ekin = 2.37132681302185 | erot = 2.02827700625919 | epot = -21.9855473914522 | etot = -17.5859435721711 +425000 ekin = 2.32398819807537 | erot = 2.54492547738624 | epot = -22.0336841510595 | etot = -17.1647704755979 +426000 ekin = 2.07554577000492 | erot = 3.12289746501957 | epot = -21.9790717327511 | etot = -16.7806284977266 +427000 ekin = 2.16798189989515 | erot = 2.43592804982976 | epot = -21.8725998895963 | etot = -17.2686899398714 +428000 ekin = 1.81044953925647 | erot = 1.65104945142325 | epot = -21.8530279543937 | etot = -18.391528963714 +429000 ekin = 1.67107266086147 | erot = 2.55773576228634 | epot = -21.8100708745401 | etot = -17.5812624513923 +430000 ekin = 2.68478182527405 | erot = 2.86091245076365 | epot = -21.8410586042845 | etot = -16.2953643282468 +431000 ekin = 2.77628795576833 | erot = 1.57824702797161 | epot = -21.8242269586438 | etot = -17.4696919749038 +432000 ekin = 2.50950337424058 | erot = 1.60698871193856 | epot = -21.7274714752277 | etot = -17.6109793890485 +433000 ekin = 1.86271272714812 | erot = 2.49153826331594 | epot = -21.7782989349596 | etot = -17.4240479444956 +434000 ekin = 2.89451059329443 | erot = 2.7999871143393 | epot = -21.9094190496406 | etot = -16.2149213420069 +435000 ekin = 3.67276301290157 | erot = 1.38568900942255 | epot = -22.090314852724 | etot = -17.0318628303999 +436000 ekin = 3.05559930935247 | erot = 2.0011229579365 | epot = -22.0922696682969 | etot = -17.0355474010079 +437000 ekin = 3.23217703427564 | erot = 1.78362343665461 | epot = -22.1039224603628 | etot = -17.0881219894326 +438000 ekin = 2.86284068923964 | erot = 1.84512171996301 | epot = -22.0628669955697 | etot = -17.3549045863671 +439000 ekin = 2.41223300999623 | erot = 2.70115548536557 | epot = -22.0444627048546 | etot = -16.9310742094928 +440000 ekin = 2.21861950215059 | erot = 3.01743511618684 | epot = -22.068610200563 | etot = -16.8325555822256 +441000 ekin = 2.8932616531564 | erot = 2.87922265473726 | epot = -22.2016049433916 | etot = -16.4291206354979 +442000 ekin = 2.05577486002272 | erot = 1.73545040283799 | epot = -22.2600410881766 | etot = -18.4688158253159 +443000 ekin = 1.86487220517439 | erot = 2.00809914782698 | epot = -22.2983494418706 | etot = -18.4253780888692 +444000 ekin = 2.06067323986939 | erot = 2.15338745019835 | epot = -22.3098473137383 | etot = -18.0957866236705 +445000 ekin = 2.10070768344239 | erot = 2.28023429868874 | epot = -22.3660019273286 | etot = -17.9850599451974 +446000 ekin = 2.41985050727236 | erot = 2.85361119161167 | epot = -22.3957509332304 | etot = -17.1222892343463 +447000 ekin = 2.19943989168951 | erot = 2.98216128214708 | epot = -22.469110173424 | etot = -17.2875089995874 +448000 ekin = 2.35402217188592 | erot = 2.94501347240091 | epot = -22.4864294789763 | etot = -17.1873938346895 +449000 ekin = 2.39054827328709 | erot = 2.92846006473406 | epot = -22.4970387577705 | etot = -17.1780304197493 +450000 ekin = 1.87726152618207 | erot = 1.69631154300644 | epot = -22.4508394587929 | etot = -18.8772663896044 +451000 ekin = 2.02069736260971 | erot = 1.92749635252742 | epot = -22.4770058621559 | etot = -18.5288121470188 +452000 ekin = 1.3666953525299 | erot = 1.87120912975428 | epot = -22.4460428971841 | etot = -19.2081384149 +453000 ekin = 2.05921418622385 | erot = 2.5605072573601 | epot = -22.2726167353286 | etot = -17.6528952917446 +454000 ekin = 1.47363002563146 | erot = 2.19122966699538 | epot = -22.1344003551401 | etot = -18.4695406625132 +455000 ekin = 1.65421215030224 | erot = 2.72189882576686 | epot = -21.9866163127307 | etot = -17.6105053366616 +456000 ekin = 2.34716429715612 | erot = 2.00764007623841 | epot = -21.90677470961 | etot = -17.5519703362155 +457000 ekin = 2.01303704889081 | erot = 2.37161581638612 | epot = -21.8782315807472 | etot = -17.4935787154703 +458000 ekin = 1.72808196373504 | erot = 2.26329030421536 | epot = -21.9079500000029 | etot = -17.9165777320525 +459000 ekin = 2.48364348461731 | erot = 2.3240575427801 | epot = -21.9914965936289 | etot = -17.1837955662315 +460000 ekin = 2.18803460742775 | erot = 2.0007959749913 | epot = -21.9555607076499 | etot = -17.7667301252308 +461000 ekin = 2.27712563450181 | erot = 2.90158501178946 | epot = -21.8847407992378 | etot = -16.7060301529466 +462000 ekin = 2.61279319699133 | erot = 1.79745093921971 | epot = -21.9114284731883 | etot = -17.5011843369773 +463000 ekin = 2.55747204597719 | erot = 3.31219898146397 | epot = -21.8470352327239 | etot = -15.9773642052827 +464000 ekin = 2.15349343963234 | erot = 2.38948322569807 | epot = -21.7801403318396 | etot = -17.2371636665092 +465000 ekin = 2.52543530387722 | erot = 3.61347339076555 | epot = -21.7051172971457 | etot = -15.5662086025029 +466000 ekin = 1.97908646325563 | erot = 2.88692153825727 | epot = -21.7203160444827 | etot = -16.8543080429698 +467000 ekin = 1.62854081734785 | erot = 2.60873315907749 | epot = -21.8060801677334 | etot = -17.568806191308 +468000 ekin = 1.09788716658785 | erot = 3.35078825295795 | epot = -21.8502881604262 | etot = -17.4016127408804 +469000 ekin = 1.70264661426319 | erot = 2.75879477289509 | epot = -21.8645169837194 | etot = -17.4030755965612 +470000 ekin = 1.85887711900485 | erot = 2.87063120254238 | epot = -21.9016760852734 | etot = -17.1721677637262 +471000 ekin = 2.74433347072485 | erot = 2.34940159205027 | epot = -21.9525184591591 | etot = -16.858783396384 +472000 ekin = 2.71861698075021 | erot = 2.13574138468281 | epot = -22.043139657379 | etot = -17.188781291946 +473000 ekin = 2.29393586139762 | erot = 2.07602652007348 | epot = -22.0689471201827 | etot = -17.6989847387116 +474000 ekin = 2.22698015950102 | erot = 2.16459704058481 | epot = -22.0688687972932 | etot = -17.6772915972074 +475000 ekin = 2.49778963349321 | erot = 2.09516395035673 | epot = -22.0493844866031 | etot = -17.4564309027531 +476000 ekin = 2.20247164730207 | erot = 1.76754680635174 | epot = -21.9411609048438 | etot = -17.97114245119 +477000 ekin = 2.45858206017653 | erot = 2.38436547911607 | epot = -21.9035926873371 | etot = -17.0606451480445 +478000 ekin = 1.89904313419097 | erot = 2.04852868041729 | epot = -21.9098024820003 | etot = -17.962230667392 +479000 ekin = 2.27135244904339 | erot = 3.08753180553182 | epot = -21.8855782232971 | etot = -16.5266939687219 +480000 ekin = 1.67006520289894 | erot = 2.76569589720094 | epot = -21.8952512589751 | etot = -17.4594901588753 +481000 ekin = 1.81868654589552 | erot = 2.9414708396822 | epot = -21.8556888607633 | etot = -17.0955314751856 +482000 ekin = 2.1529439710415 | erot = 2.07338062275435 | epot = -21.8139334476411 | etot = -17.5876088538453 +483000 ekin = 1.50003040241525 | erot = 1.99360891760259 | epot = -21.7830178599697 | etot = -18.2893785399518 +484000 ekin = 1.85249475505066 | erot = 2.33993365040866 | epot = -21.8601099434573 | etot = -17.667681537998 +485000 ekin = 1.64683537455249 | erot = 2.50435926395354 | epot = -21.8955949997619 | etot = -17.7444003612559 +486000 ekin = 1.86105919233017 | erot = 2.15998603169225 | epot = -21.8866198023574 | etot = -17.865574578335 +487000 ekin = 2.34642746027526 | erot = 3.11621484615889 | epot = -21.9694478483786 | etot = -16.5068055419444 +488000 ekin = 2.27477353342506 | erot = 3.28151732893999 | epot = -21.9413870028191 | etot = -16.3850961404541 +489000 ekin = 2.38811670508139 | erot = 2.56075035711346 | epot = -21.8588712340667 | etot = -16.9100041718718 +490000 ekin = 2.12967761012957 | erot = 3.54527785345187 | epot = -21.7605939508001 | etot = -16.0856384872187 +491000 ekin = 2.20842614718126 | erot = 2.48924156347248 | epot = -21.6457265496381 | etot = -16.9480588389844 +492000 ekin = 2.4395254440209 | erot = 2.76330603967686 | epot = -21.6220324898892 | etot = -16.4192010061915 +493000 ekin = 1.79410073842211 | erot = 2.29051754332657 | epot = -21.6936080215355 | etot = -17.6089897397868 +494000 ekin = 2.11540109224087 | erot = 3.01314449614681 | epot = -21.7627418159279 | etot = -16.6341962275402 +495000 ekin = 2.15696781071045 | erot = 2.49003984864576 | epot = -21.8774411430157 | etot = -17.2304334836595 +496000 ekin = 2.06056419551912 | erot = 2.60700167900217 | epot = -21.9267578866096 | etot = -17.2591920120883 +497000 ekin = 2.52230078856674 | erot = 1.71004976105951 | epot = -21.8761278437228 | etot = -17.6437772940965 +498000 ekin = 2.15386519150084 | erot = 1.7877582493135 | epot = -21.8235168200552 | etot = -17.8818933792409 +499000 ekin = 3.01273208137282 | erot = 1.73929065213249 | epot = -21.8383204837321 | etot = -17.0862977502268 +500000 ekin = 2.76627013489254 | erot = 2.50177083221038 | epot = -21.8296477468867 | etot = -16.5616067797838 +501000 ekin = 2.69354090483081 | erot = 2.99040340411742 | epot = -21.7028439088855 | etot = -16.0188995999373 +502000 ekin = 1.91653635860025 | erot = 3.89816773432919 | epot = -21.583432763767 | etot = -15.7687286708375 +503000 ekin = 1.8049945577739 | erot = 2.94458962426212 | epot = -21.4077198882804 | etot = -16.6581357062444 +504000 ekin = 1.7007501283395 | erot = 3.04308257832265 | epot = -21.3303407289238 | etot = -16.5865080222617 +505000 ekin = 2.75938082804563 | erot = 2.14633054935697 | epot = -21.3513040286372 | etot = -16.4455926512346 +506000 ekin = 2.29721513417039 | erot = 2.04407050893762 | epot = -21.3782890727133 | etot = -17.0370034296053 +507000 ekin = 3.17630328091397 | erot = 2.42168869077952 | epot = -21.4719630820982 | etot = -15.8739711104047 +508000 ekin = 2.53585993010305 | erot = 2.52795056175584 | epot = -21.6289259001545 | etot = -16.5651154082956 +509000 ekin = 2.12729637924758 | erot = 2.83075478444603 | epot = -21.7770419169527 | etot = -16.8189907532591 +510000 ekin = 2.16130107435063 | erot = 1.4474002808625 | epot = -21.865058134686 | etot = -18.2563567794729 +511000 ekin = 2.54314403873699 | erot = 2.77114415578344 | epot = -21.9659487167511 | etot = -16.6516605222306 +512000 ekin = 2.32805620618464 | erot = 2.80390129625045 | epot = -22.0162636771922 | etot = -16.8843061747571 +513000 ekin = 2.47643071154241 | erot = 2.16996908181989 | epot = -22.0068700128127 | etot = -17.3604702194504 +514000 ekin = 2.76735167549093 | erot = 2.5560945093739 | epot = -22.0884785602195 | etot = -16.7650323753546 +515000 ekin = 2.52241002891622 | erot = 1.82421001167332 | epot = -22.1699357425315 | etot = -17.8233157019419 +516000 ekin = 2.81865025814532 | erot = 2.22273296296804 | epot = -22.2611246405327 | etot = -17.2197414194194 +517000 ekin = 2.03359359720563 | erot = 2.04941720296977 | epot = -22.2784200990267 | etot = -18.1954092988513 +518000 ekin = 2.18715182081959 | erot = 2.76009656526116 | epot = -22.2656600846347 | etot = -17.3184116985539 +519000 ekin = 2.23054901776311 | erot = 2.23031226848963 | epot = -22.3630341627209 | etot = -17.9021728764682 +520000 ekin = 1.88803088032302 | erot = 2.2011880193367 | epot = -22.4543549024555 | etot = -18.3651360027958 +521000 ekin = 2.5788145021642 | erot = 1.87212358693392 | epot = -22.6061072334407 | etot = -18.1551691443426 +522000 ekin = 3.47616129908058 | erot = 1.7772453643546 | epot = -22.6845102288213 | etot = -17.4311035653861 +523000 ekin = 2.84567111920743 | erot = 2.47541358851175 | epot = -22.7265847722155 | etot = -17.4055000644963 +524000 ekin = 2.40295627946642 | erot = 2.37521730874542 | epot = -22.6625181827119 | etot = -17.8843445945001 +525000 ekin = 1.59533356282023 | erot = 2.61484336640372 | epot = -22.5609538171745 | etot = -18.3507768879506 +526000 ekin = 1.67014109396784 | erot = 1.59576537490726 | epot = -22.5093055920857 | etot = -19.2433991232106 +527000 ekin = 2.19651674150708 | erot = 1.9334689520564 | epot = -22.416637825963 | etot = -18.2866521323995 +528000 ekin = 2.6388100641198 | erot = 2.84216954327882 | epot = -22.4260162554832 | etot = -16.9450366480846 +529000 ekin = 2.71709856246059 | erot = 3.01205775167426 | epot = -22.459718422821 | etot = -16.7305621086861 +530000 ekin = 2.59661785995463 | erot = 2.1317538383576 | epot = -22.3199904037947 | etot = -17.5916187054825 +531000 ekin = 2.96824333148625 | erot = 2.35839785116796 | epot = -22.2231381817491 | etot = -16.8964969990948 +532000 ekin = 2.54395795354125 | erot = 2.32264886366187 | epot = -22.2374166013869 | etot = -17.3708097841837 +533000 ekin = 2.47227506927642 | erot = 2.96338827195566 | epot = -22.2425022915258 | etot = -16.8068389502938 +534000 ekin = 2.10485521169123 | erot = 2.03890745270192 | epot = -22.2614710403225 | etot = -18.1177083759294 +535000 ekin = 3.7681160256911 | erot = 2.64691499190425 | epot = -22.2333123161884 | etot = -15.8182812985931 +536000 ekin = 2.78942061222755 | erot = 1.95044966554667 | epot = -22.1701037207896 | etot = -17.4302334430154 +537000 ekin = 2.84557129562433 | erot = 2.62357964692973 | epot = -22.0783833655685 | etot = -16.6092324230145 +538000 ekin = 2.6762341850661 | erot = 2.08962851172352 | epot = -21.9551967105607 | etot = -17.1893340137711 +539000 ekin = 2.73042047481565 | erot = 2.35759238547273 | epot = -22.0351539405022 | etot = -16.9471410802139 +540000 ekin = 2.45519866431123 | erot = 2.4981181890662 | epot = -22.1989060513573 | etot = -17.2455891979799 +541000 ekin = 3.48278591732384 | erot = 2.77790849524953 | epot = -22.293113550245 | etot = -16.0324191376716 +542000 ekin = 2.48972545444614 | erot = 2.87329046778514 | epot = -22.2996895226973 | etot = -16.936673600466 +543000 ekin = 2.34702865402498 | erot = 2.86164606010259 | epot = -22.3019937721979 | etot = -17.0933190580704 +544000 ekin = 2.2292929238022 | erot = 1.46828563141241 | epot = -22.2750271034542 | etot = -18.5774485482396 +545000 ekin = 2.45402962478577 | erot = 2.14177155701245 | epot = -22.2689033162423 | etot = -17.6731021344441 +546000 ekin = 1.98437317503609 | erot = 2.24145066872857 | epot = -22.231451016773 | etot = -18.0056271730083 +547000 ekin = 2.56232506323983 | erot = 1.8957329416699 | epot = -22.2006739415904 | etot = -17.7426159366806 +548000 ekin = 1.72901692707454 | erot = 1.64127805124739 | epot = -22.1889928496838 | etot = -18.8186978713619 +549000 ekin = 1.95693771614146 | erot = 2.64543637333348 | epot = -22.3274020528097 | etot = -17.7250279633348 +550000 ekin = 1.80676199713794 | erot = 1.58556446355636 | epot = -22.4372723150787 | etot = -19.0449458543844 +551000 ekin = 2.19788558810888 | erot = 2.26343688446907 | epot = -22.4937724434742 | etot = -18.0324499708962 +552000 ekin = 2.07444206644618 | erot = 2.4924547779295 | epot = -22.5307066394854 | etot = -17.9638097951097 +553000 ekin = 2.94843364322829 | erot = 2.12309070437467 | epot = -22.5864397604241 | etot = -17.5149154128212 +554000 ekin = 2.8669013077969 | erot = 1.94289309717446 | epot = -22.7547133508173 | etot = -17.944918945846 +555000 ekin = 2.43109245651296 | erot = 2.28708567272124 | epot = -22.8403752960634 | etot = -18.1221971668292 +556000 ekin = 2.31020302439074 | erot = 2.55813703267857 | epot = -22.8772269218695 | etot = -18.0088868648002 +557000 ekin = 2.81362788715375 | erot = 1.42585523952483 | epot = -22.9385956569468 | etot = -18.6991125302682 +558000 ekin = 2.79708127877053 | erot = 1.99543683519586 | epot = -22.9818380573142 | etot = -18.1893199433478 +559000 ekin = 3.34838499070616 | erot = 2.30938187383097 | epot = -23.0552911748694 | etot = -17.3975243103323 +560000 ekin = 3.12573335081966 | erot = 2.33613155247371 | epot = -23.0531044936338 | etot = -17.5912395903404 +561000 ekin = 2.91265639708728 | erot = 2.07460770991413 | epot = -22.9816460067704 | etot = -17.994381899769 +562000 ekin = 3.33014108031755 | erot = 2.52217359738306 | epot = -22.8883444963189 | etot = -17.0360298186183 +563000 ekin = 2.70195061932616 | erot = 1.64767701341235 | epot = -22.8706676277187 | etot = -18.5210399949802 +564000 ekin = 2.82949746353249 | erot = 2.52900091959398 | epot = -22.838139252732 | etot = -17.4796408696055 +565000 ekin = 2.6799458842118 | erot = 2.05094178592405 | epot = -22.7931046586014 | etot = -18.0622169884655 +566000 ekin = 2.32981255203853 | erot = 2.16378765301413 | epot = -22.8021908760777 | etot = -18.308590671025 +567000 ekin = 1.92318241605807 | erot = 2.83258384518153 | epot = -22.7581760555384 | etot = -18.0024097942988 +568000 ekin = 2.17670374071095 | erot = 2.23391142490164 | epot = -22.7850730909043 | etot = -18.3744579252917 +569000 ekin = 2.44198813773898 | erot = 2.6516050247459 | epot = -22.7190926726892 | etot = -17.6254995102043 +570000 ekin = 2.43177788701191 | erot = 1.89766941909699 | epot = -22.6957241348109 | etot = -18.366276828702 +571000 ekin = 2.8616716748476 | erot = 2.96803868526251 | epot = -22.6955740677955 | etot = -16.8658637076854 +572000 ekin = 1.9266829320902 | erot = 3.79132932462474 | epot = -22.6581088104385 | etot = -16.9400965537235 +573000 ekin = 2.4014048576209 | erot = 2.29981222297848 | epot = -22.6359071074265 | etot = -17.9346900268271 +574000 ekin = 1.68882414912167 | erot = 2.32096306897647 | epot = -22.6777773313941 | etot = -18.667990113296 +575000 ekin = 1.85486724354783 | erot = 1.85639491114931 | epot = -22.7438316286092 | etot = -19.0325694739121 +576000 ekin = 3.24777117904094 | erot = 2.95566351376113 | epot = -22.6985695145043 | etot = -16.4951348217022 +577000 ekin = 2.89421636302283 | erot = 2.87485367144017 | epot = -22.6277887766954 | etot = -16.8587187422324 +578000 ekin = 2.40460139915755 | erot = 2.78214210780856 | epot = -22.4342254096835 | etot = -17.2474819027174 +579000 ekin = 2.40583592511148 | erot = 1.99558232802689 | epot = -22.2882462647013 | etot = -17.886828011563 +580000 ekin = 2.69821955230589 | erot = 1.94742609836086 | epot = -22.1748059732807 | etot = -17.529160322614 +581000 ekin = 2.06309002895042 | erot = 2.97622682023057 | epot = -22.0663831943618 | etot = -17.0270663451808 +582000 ekin = 2.33870950534172 | erot = 3.07899815689444 | epot = -21.9472197644711 | etot = -16.529512102235 +583000 ekin = 2.23417742887653 | erot = 2.68476937508274 | epot = -21.8372787545234 | etot = -16.9183319505641 +584000 ekin = 2.94315944829306 | erot = 2.59998006112943 | epot = -21.7510436245968 | etot = -16.2079041151743 +585000 ekin = 2.36063444131441 | erot = 2.49115855857339 | epot = -21.716664566375 | etot = -16.8648715664872 +586000 ekin = 3.56573478158494 | erot = 2.02491202456932 | epot = -21.7701198402972 | etot = -16.1794730341429 +587000 ekin = 3.53722517030309 | erot = 1.97258414970475 | epot = -21.7657911786969 | etot = -16.2559818586891 +588000 ekin = 2.82336660490038 | erot = 1.59341534726277 | epot = -21.7537853332811 | etot = -17.337003381118 +589000 ekin = 2.31627543989202 | erot = 2.20583300708156 | epot = -21.819159896967 | etot = -17.2970514499934 +590000 ekin = 2.5761147615757 | erot = 1.7276907576924 | epot = -21.8419599878986 | etot = -17.5381544686305 +591000 ekin = 1.914719960803 | erot = 3.80606547056266 | epot = -21.9343807003624 | etot = -16.2135952689968 +592000 ekin = 2.11220925054576 | erot = 2.84210516766061 | epot = -21.9632133143301 | etot = -17.0088988961237 +593000 ekin = 1.6646372491541 | erot = 2.46218741166836 | epot = -21.991443017852 | etot = -17.8646183570296 +594000 ekin = 1.86313837200261 | erot = 2.37277652331338 | epot = -22.1142340310892 | etot = -17.8783191357732 +595000 ekin = 1.63972261150116 | erot = 2.14970753455378 | epot = -22.2953930400735 | etot = -18.5059628940186 +596000 ekin = 1.86251521505325 | erot = 1.56938670177389 | epot = -22.4008561933212 | etot = -18.9689542764941 +597000 ekin = 2.21077278172449 | erot = 2.30873590521149 | epot = -22.4593134849654 | etot = -17.9398047980295 +598000 ekin = 1.86600453617805 | erot = 3.02313695685425 | epot = -22.5159510945793 | etot = -17.626809601547 +599000 ekin = 2.86269709275589 | erot = 2.19928983580779 | epot = -22.536034528565 | etot = -17.4740476000013 +600000 ekin = 2.65058373294182 | erot = 2.1453395725597 | epot = -22.4614831887335 | etot = -17.6655598832319 +601000 ekin = 2.97019047275319 | erot = 3.19822787132468 | epot = -22.326632736987 | etot = -16.1582143929091 +602000 ekin = 2.9342181584107 | erot = 2.68627396788675 | epot = -22.2239640230703 | etot = -16.6034718967729 +603000 ekin = 2.59879720190065 | erot = 2.71300694016987 | epot = -22.1699955907165 | etot = -16.8581914486459 +604000 ekin = 1.79062196644622 | erot = 2.11515604890805 | epot = -22.1925738415064 | etot = -18.2867958261521 +605000 ekin = 1.82915557452074 | erot = 2.27656815459633 | epot = -22.2178733165573 | etot = -18.1121495874403 +606000 ekin = 2.33864930282378 | erot = 2.20418036728506 | epot = -22.1612604193817 | etot = -17.6184307492728 +607000 ekin = 2.72666062231761 | erot = 2.97710490441868 | epot = -22.1567890421522 | etot = -16.453023515416 +608000 ekin = 2.45223782114265 | erot = 2.41233206147764 | epot = -22.1258176689204 | etot = -17.2612477863002 +609000 ekin = 1.9103123443041 | erot = 2.62713008552307 | epot = -22.0122680423109 | etot = -17.4748256124837 +610000 ekin = 3.01317318621525 | erot = 2.17099557280212 | epot = -21.9300149409222 | etot = -16.7458461819048 +611000 ekin = 2.44412474588955 | erot = 2.75159898142814 | epot = -21.9253433050474 | etot = -16.7296195777297 +612000 ekin = 2.50268974484936 | erot = 2.16817685060957 | epot = -21.9671518078452 | etot = -17.2962852123863 +613000 ekin = 3.01839912550875 | erot = 2.12784951047117 | epot = -22.0272786909971 | etot = -16.8810300550172 +614000 ekin = 2.25327082296097 | erot = 2.99336372547237 | epot = -22.0696405907525 | etot = -16.8230060423192 +615000 ekin = 1.66371843102219 | erot = 2.63618748290988 | epot = -21.9981136728369 | etot = -17.6982077589049 +616000 ekin = 1.8944933240536 | erot = 2.87324187406682 | epot = -22.0037089747212 | etot = -17.2359737766008 +617000 ekin = 2.14785470202862 | erot = 2.51246772527453 | epot = -22.0246986126974 | etot = -17.3643761853943 +618000 ekin = 3.11173481170738 | erot = 2.74375206798687 | epot = -21.9798263374349 | etot = -16.1243394577406 +619000 ekin = 3.41037360007647 | erot = 2.10617263526643 | epot = -21.9553411920504 | etot = -16.4387949567075 +620000 ekin = 4.28430201323245 | erot = 2.1957191595208 | epot = -21.90292903883 | etot = -15.4229078660767 +621000 ekin = 3.09569620704798 | erot = 2.5579200527576 | epot = -21.8282030152651 | etot = -16.1745867554595 +622000 ekin = 2.76028520250002 | erot = 2.60751645183696 | epot = -21.7454000468333 | etot = -16.3775983924963 +623000 ekin = 2.87264675196573 | erot = 2.90399328536428 | epot = -21.5847888275151 | etot = -15.8081487901851 +624000 ekin = 2.01886304134608 | erot = 3.41825628982886 | epot = -21.4089723845367 | etot = -15.9718530533618 +625000 ekin = 2.87961505977186 | erot = 2.69115058956302 | epot = -21.2853791748084 | etot = -15.7146135254735 +626000 ekin = 2.56085845515984 | erot = 2.15799783992829 | epot = -21.2323395606428 | etot = -16.5134832655546 +627000 ekin = 2.30201253530379 | erot = 2.40176180823354 | epot = -21.2927035084693 | etot = -16.588929164932 +628000 ekin = 2.23995601774104 | erot = 2.75333333919435 | epot = -21.455314974678 | etot = -16.4620256177426 +629000 ekin = 2.20895388847365 | erot = 1.97037787876407 | epot = -21.610417234146 | etot = -17.4310854669083 +630000 ekin = 2.4871462707876 | erot = 2.14054709042105 | epot = -21.6281308139011 | etot = -17.0004374526924 +631000 ekin = 2.05037159551177 | erot = 1.78517593497042 | epot = -21.6331433102589 | etot = -17.7975957797767 +632000 ekin = 1.65441370416735 | erot = 3.2831042715311 | epot = -21.6994880970176 | etot = -16.7619701213191 +633000 ekin = 2.34659059561855 | erot = 2.34109216039932 | epot = -21.8312685537372 | etot = -17.1435857977194 +634000 ekin = 2.31567788282477 | erot = 2.4712780706122 | epot = -21.8809017639924 | etot = -17.0939458105554 +635000 ekin = 1.99067051245485 | erot = 3.35494889731601 | epot = -21.9106362902055 | etot = -16.5650168804346 +636000 ekin = 2.50153790134664 | erot = 2.48847992577269 | epot = -21.8747399591398 | etot = -16.8847221320205 +637000 ekin = 2.76558020651622 | erot = 2.80411296109397 | epot = -21.7869209746905 | etot = -16.2172278070803 +638000 ekin = 2.45491140440701 | erot = 2.8151558595933 | epot = -21.8968446083607 | etot = -16.6267773443604 +639000 ekin = 1.89223426878329 | erot = 2.13319240780509 | epot = -21.9315821506475 | etot = -17.9061554740591 +640000 ekin = 2.12172894611398 | erot = 3.32302900673023 | epot = -21.8803218106497 | etot = -16.4355638578054 +641000 ekin = 2.09554513091345 | erot = 2.23099232244472 | epot = -21.9198354154709 | etot = -17.5932979621127 +642000 ekin = 2.28694261481673 | erot = 2.67379901999301 | epot = -21.9718627423438 | etot = -17.011121107534 +643000 ekin = 2.744472839192 | erot = 2.20403800092058 | epot = -21.9230235464268 | etot = -16.9745127063142 +644000 ekin = 2.87907701459995 | erot = 3.40687801628668 | epot = -21.9412616302816 | etot = -15.655306599395 +645000 ekin = 2.38281186883666 | erot = 2.10846097996387 | epot = -21.8300876925357 | etot = -17.3388148437352 +646000 ekin = 2.68568907435101 | erot = 1.80851531070158 | epot = -21.6847618262214 | etot = -17.1905574411688 +647000 ekin = 2.47722877856152 | erot = 2.03923301171106 | epot = -21.5874044483889 | etot = -17.0709426581163 +648000 ekin = 2.25562229204822 | erot = 1.67565814597326 | epot = -21.6993239289701 | etot = -17.7680434909486 +649000 ekin = 2.58610844989063 | erot = 1.77373064510098 | epot = -21.8575240187191 | etot = -17.4976849237275 +650000 ekin = 2.66588270497851 | erot = 2.18108360585018 | epot = -21.9508135981932 | etot = -17.1038472873645 +651000 ekin = 2.11913643076637 | erot = 3.26412345241467 | epot = -22.0193654333906 | etot = -16.6361055502095 +652000 ekin = 2.32941174826482 | erot = 2.30873319569133 | epot = -22.0419984408252 | etot = -17.4038534968691 +653000 ekin = 2.0648428652661 | erot = 2.14823788524201 | epot = -22.0572931422935 | etot = -17.8442123917854 +654000 ekin = 2.29862160782433 | erot = 1.85805598161352 | epot = -22.0910689230265 | etot = -17.9343913335886 +655000 ekin = 2.10941796901071 | erot = 1.77798843556509 | epot = -22.0694006428864 | etot = -18.1819942383106 +656000 ekin = 2.47625408636497 | erot = 2.33538026369006 | epot = -22.0466976130346 | etot = -17.2350632629796 +657000 ekin = 2.50533498663532 | erot = 2.85849882524471 | epot = -22.0769458799067 | etot = -16.7131120680267 +658000 ekin = 2.50225541618483 | erot = 2.85625932114156 | epot = -22.0511557631718 | etot = -16.6926410258454 +659000 ekin = 3.39371926051805 | erot = 2.76525782770508 | epot = -21.9060640783663 | etot = -15.7470869901432 +660000 ekin = 2.71591740302079 | erot = 2.00360570980063 | epot = -21.7628277690744 | etot = -17.043304656253 +661000 ekin = 2.22252752899417 | erot = 2.53760290280427 | epot = -21.6292254759783 | etot = -16.8690950441799 +662000 ekin = 2.05296914064405 | erot = 2.55185124215154 | epot = -21.5811922241459 | etot = -16.9763718413503 +663000 ekin = 2.25677932682754 | erot = 2.31580178345621 | epot = -21.5535923948076 | etot = -16.9810112845238 +664000 ekin = 2.34856452305364 | erot = 1.86775188552653 | epot = -21.4530740440284 | etot = -17.2367576354483 +665000 ekin = 2.63111504026501 | erot = 2.28726928484771 | epot = -21.3846024000308 | etot = -16.4662180749181 +666000 ekin = 1.64075072082918 | erot = 2.31336726697097 | epot = -21.2830441766066 | etot = -17.3289261888065 +667000 ekin = 1.67151341437157 | erot = 2.82297479485494 | epot = -21.1978062440647 | etot = -16.7033180348382 +668000 ekin = 2.49938009250085 | erot = 3.28711483409768 | epot = -21.0664148636443 | etot = -15.2799199370457 +669000 ekin = 1.62232962120344 | erot = 2.64367899162068 | epot = -20.9834308093409 | etot = -16.7174221965168 +670000 ekin = 2.22815723319758 | erot = 2.60319748550307 | epot = -20.9017148964281 | etot = -16.0703601777275 +671000 ekin = 2.27399198808932 | erot = 2.15907350601013 | epot = -20.8548869535533 | etot = -16.4218214594538 +672000 ekin = 1.96813107327782 | erot = 1.65324359657507 | epot = -20.772525080039 | etot = -17.1511504101861 +673000 ekin = 1.89901466802435 | erot = 2.07212800226185 | epot = -20.7410076393374 | etot = -16.7698649690512 +674000 ekin = 2.08208137777485 | erot = 2.16201236525253 | epot = -20.7653673426948 | etot = -16.5212735996674 +675000 ekin = 2.0453276771275 | erot = 2.48425879615287 | epot = -20.7843939429191 | etot = -16.2548074696387 +676000 ekin = 2.45143986767107 | erot = 2.78633106178593 | epot = -20.8123774066529 | etot = -15.5746064771959 +677000 ekin = 2.19157287399382 | erot = 2.62633282573085 | epot = -20.8265856172367 | etot = -16.008679917512 +678000 ekin = 2.13997346968594 | erot = 2.79122127613926 | epot = -20.7113565112497 | etot = -15.7801617654245 +679000 ekin = 2.16938962390632 | erot = 2.17589740910314 | epot = -20.6051510781816 | etot = -16.2598640451722 +680000 ekin = 2.08639324470195 | erot = 2.68206939589547 | epot = -20.6273390457908 | etot = -15.8588764051934 +681000 ekin = 2.17629732810903 | erot = 1.82420607644455 | epot = -20.7142689529019 | etot = -16.7137655483484 +682000 ekin = 3.02912978468384 | erot = 2.39650400849398 | epot = -20.6940095597209 | etot = -15.268375766543 +683000 ekin = 2.84669773609778 | erot = 2.0986204490286 | epot = -20.7021074415215 | etot = -15.7567892563951 +684000 ekin = 1.96664671503579 | erot = 2.99517270495454 | epot = -20.7465124798198 | etot = -15.7846930598294 +685000 ekin = 1.50234716171427 | erot = 2.04490190725428 | epot = -20.7574586814665 | etot = -17.2102096124979 +686000 ekin = 2.2983326300428 | erot = 2.55614840511419 | epot = -20.7458450763069 | etot = -15.8913640411499 +687000 ekin = 1.8557723170762 | erot = 2.84941631673454 | epot = -20.6738522345032 | etot = -15.9686636006925 +688000 ekin = 2.56405256659889 | erot = 2.23115057372413 | epot = -20.6302627184135 | etot = -15.8350595780904 +689000 ekin = 2.75063212318972 | erot = 2.68162291280505 | epot = -20.7838487483938 | etot = -15.351593712399 +690000 ekin = 2.6815028132868 | erot = 2.52132555802218 | epot = -21.0487980543157 | etot = -15.8459696830068 +691000 ekin = 2.29143802116346 | erot = 2.52222072052105 | epot = -21.2158695525349 | etot = -16.4022108108504 +692000 ekin = 2.4246270425625 | erot = 3.24973814883517 | epot = -21.2444446764855 | etot = -15.5700794850878 +693000 ekin = 2.38038731016142 | erot = 2.9968191678008 | epot = -21.3131544661847 | etot = -15.9359479882225 +694000 ekin = 2.69963794803277 | erot = 2.53306749808314 | epot = -21.5028226467206 | etot = -16.2701172006047 +695000 ekin = 2.49329729781653 | erot = 1.18245567143116 | epot = -21.6798414810252 | etot = -18.0040885117775 +696000 ekin = 1.86320369897189 | erot = 1.46627983716862 | epot = -21.665818352319 | etot = -18.3363348161785 +697000 ekin = 2.40483641810464 | erot = 2.10687269227545 | epot = -21.7015701067683 | etot = -17.1898609963882 +698000 ekin = 2.32104204819312 | erot = 1.91618970993301 | epot = -21.7674602711953 | etot = -17.5302285130692 +699000 ekin = 2.45122174410528 | erot = 2.56320773764919 | epot = -21.7532145628501 | etot = -16.7387850810956 +700000 ekin = 2.13478862711018 | erot = 2.28875108681682 | epot = -21.6619710583027 | etot = -17.2384313443757 +701000 ekin = 2.15430012038637 | erot = 2.18434613511233 | epot = -21.5402240218772 | etot = -17.2015777663785 +702000 ekin = 1.57710248759615 | erot = 1.99882868785594 | epot = -21.49627530475 | etot = -17.9203441292979 +703000 ekin = 2.08893022036769 | erot = 2.17530309960948 | epot = -21.5146124029064 | etot = -17.2503790829292 +704000 ekin = 2.82158558148019 | erot = 1.94529304578916 | epot = -21.5362273629372 | etot = -16.7693487356679 +705000 ekin = 2.80985515279542 | erot = 2.16764072993712 | epot = -21.4883886516798 | etot = -16.5108927689472 +706000 ekin = 1.97469093776246 | erot = 2.31446109128202 | epot = -21.4846235511326 | etot = -17.1954715220882 +707000 ekin = 1.90739234287698 | erot = 2.04402779053621 | epot = -21.5406324629157 | etot = -17.5892123295025 +708000 ekin = 2.48934210084869 | erot = 2.15886534084806 | epot = -21.5617376681341 | etot = -16.9135302264373 +709000 ekin = 2.88909793919243 | erot = 2.58134997867787 | epot = -21.6032655988125 | etot = -16.1328176809422 +710000 ekin = 2.18226376204308 | erot = 2.2781120102664 | epot = -21.5729606480227 | etot = -17.1125848757132 +711000 ekin = 2.31693491167058 | erot = 1.40165937970165 | epot = -21.59486559309 | etot = -17.8762713017178 +712000 ekin = 2.5598074081136 | erot = 2.27261456104693 | epot = -21.7093783142763 | etot = -16.8769563451158 +713000 ekin = 1.95731492543824 | erot = 2.3177907879475 | epot = -21.7925969744163 | etot = -17.5174912610306 +714000 ekin = 2.56349602857406 | erot = 2.10802762811156 | epot = -21.8549579399156 | etot = -17.18343428323 +715000 ekin = 2.42420336547985 | erot = 3.74011705339237 | epot = -21.8363873817813 | etot = -15.6720669629091 +716000 ekin = 2.83424908488974 | erot = 2.84906269643008 | epot = -21.7516725023646 | etot = -16.0683607210448 +717000 ekin = 3.449141155469 | erot = 3.20655139229296 | epot = -21.6556489626088 | etot = -14.9999564148469 +718000 ekin = 3.10544916005123 | erot = 3.94111109893272 | epot = -21.5509268479497 | etot = -14.5043665889657 +719000 ekin = 2.38560143578601 | erot = 2.95196851228004 | epot = -21.5368313311174 | etot = -16.1992613830513 +720000 ekin = 2.22547766761154 | erot = 3.14352355524054 | epot = -21.5280561989878 | etot = -16.1590549761357 +721000 ekin = 1.71648896607559 | erot = 2.23916158851569 | epot = -21.4544704731448 | etot = -17.4988199185535 +722000 ekin = 1.92969886536088 | erot = 2.81516182454304 | epot = -21.4789602411171 | etot = -16.7340995512131 +723000 ekin = 2.37878330622949 | erot = 2.55685717442619 | epot = -21.4258282544299 | etot = -16.4901877737742 +724000 ekin = 1.74694406742187 | erot = 2.45584755221003 | epot = -21.4005294054569 | etot = -17.197737785825 +725000 ekin = 2.29310276841874 | erot = 2.95220863719859 | epot = -21.4633620430606 | etot = -16.2180506374432 +726000 ekin = 1.63448654082141 | erot = 2.30654545762654 | epot = -21.5038765351965 | etot = -17.5628445367485 +727000 ekin = 2.46595168496949 | erot = 3.19849750353943 | epot = -21.5266836250346 | etot = -15.8622344365256 +728000 ekin = 2.21687538357189 | erot = 2.165919089739 | epot = -21.513377733993 | etot = -17.1305832606821 +729000 ekin = 1.89362806269803 | erot = 1.6657813694817 | epot = -21.5533880281027 | etot = -17.993978595923 +730000 ekin = 1.78199630529827 | erot = 2.15399263718836 | epot = -21.5485428072817 | etot = -17.6125538647951 +731000 ekin = 2.16845146601146 | erot = 2.96876326415235 | epot = -21.4849197438583 | etot = -16.3477050136945 +732000 ekin = 2.41098004969989 | erot = 2.27162025823661 | epot = -21.3730972185635 | etot = -16.690496910627 +733000 ekin = 3.04997179731017 | erot = 2.57297105879857 | epot = -21.4193189845269 | etot = -15.7963761284182 +734000 ekin = 2.36878310719472 | erot = 2.04459379545547 | epot = -21.4834058303776 | etot = -17.0700289277274 +735000 ekin = 2.13407288267268 | erot = 1.55092026474352 | epot = -21.5368505426165 | etot = -17.8518573952003 +736000 ekin = 2.1362063540729 | erot = 3.45790946645046 | epot = -21.6430634912022 | etot = -16.0489476706788 +737000 ekin = 1.73554233533154 | erot = 3.58779507650378 | epot = -21.6702622900886 | etot = -16.3469248782532 +738000 ekin = 2.01164487816147 | erot = 2.50514634893196 | epot = -21.6986247134705 | etot = -17.1818334863771 +739000 ekin = 1.85074759845217 | erot = 2.19370944227887 | epot = -21.7133968547419 | etot = -17.6689398140108 +740000 ekin = 2.84699687053757 | erot = 2.7912333503138 | epot = -21.7387373822546 | etot = -16.1005071614032 +741000 ekin = 2.47259234369835 | erot = 2.90849116827955 | epot = -21.7966678254519 | etot = -16.415584313474 +742000 ekin = 2.74165618770735 | erot = 3.26593517824215 | epot = -21.9343343201998 | etot = -15.9267429542503 +743000 ekin = 2.23285850131327 | erot = 3.20738521933767 | epot = -22.0692807008484 | etot = -16.6290369801974 +744000 ekin = 2.0089223878876 | erot = 3.79240058007591 | epot = -22.1503347602461 | etot = -16.3490117922826 +745000 ekin = 3.13933421257374 | erot = 2.32790266093992 | epot = -22.1471844512455 | etot = -16.6799475777318 +746000 ekin = 2.96008666942407 | erot = 2.64881993709762 | epot = -22.122986971371 | etot = -16.5140803648493 +747000 ekin = 2.31606158946103 | erot = 2.05363821834659 | epot = -22.1269013575191 | etot = -17.7572015497115 +748000 ekin = 2.36202846469555 | erot = 2.41533863458708 | epot = -22.1607507396176 | etot = -17.3833836403349 +749000 ekin = 2.07010000324332 | erot = 2.77477767451978 | epot = -22.1615532796329 | etot = -17.3166756018698 +750000 ekin = 1.65856288792329 | erot = 2.38394476194078 | epot = -22.2376789275399 | etot = -18.1951712776758 +751000 ekin = 1.79369238822413 | erot = 2.82711279056287 | epot = -22.3399930058064 | etot = -17.7191878270194 +752000 ekin = 1.3565337369664 | erot = 1.46027272724399 | epot = -22.4259407567778 | etot = -19.6091342925674 +753000 ekin = 1.88677173003379 | erot = 2.44011815977781 | epot = -22.3759237785306 | etot = -18.049033888719 +754000 ekin = 1.74757468714757 | erot = 2.73579703445366 | epot = -22.2777874333258 | etot = -17.7944157117246 +755000 ekin = 2.39540881497791 | erot = 2.40997626783999 | epot = -22.1989471718282 | etot = -17.3935620890103 +756000 ekin = 1.8374249552549 | erot = 2.7898384136326 | epot = -22.1256041210015 | etot = -17.498340752114 +757000 ekin = 1.97252620256626 | erot = 2.57811195064152 | epot = -22.0524369346386 | etot = -17.5017987814308 +758000 ekin = 1.18943353600229 | erot = 2.72305618385831 | epot = -21.9808261825123 | etot = -18.0683364626517 +759000 ekin = 2.16138393466163 | erot = 1.3977782924933 | epot = -21.9922114478071 | etot = -18.4330492206522 +760000 ekin = 2.57272139862155 | erot = 2.33385746622741 | epot = -22.0280808566088 | etot = -17.1215019917599 +761000 ekin = 2.08641160599719 | erot = 2.24969428592799 | epot = -22.1058253802024 | etot = -17.7697194882772 +762000 ekin = 2.1361825080532 | erot = 1.66094626659748 | epot = -22.1311549030111 | etot = -18.3340261283604 +763000 ekin = 2.43010472752659 | erot = 3.36039539289095 | epot = -22.2016765636182 | etot = -16.4111764432007 +764000 ekin = 2.84811842220375 | erot = 2.79168514035599 | epot = -22.2088162305687 | etot = -16.569012668009 +765000 ekin = 1.81453694547676 | erot = 2.77469277969824 | epot = -22.1144835078989 | etot = -17.5252537827239 +766000 ekin = 2.64878768483921 | erot = 2.31374812658081 | epot = -21.9875154152781 | etot = -17.0249796038581 +767000 ekin = 2.58989188969789 | erot = 2.86706483154975 | epot = -21.9043548536665 | etot = -16.4473981324189 +768000 ekin = 1.86368721962895 | erot = 2.78532510291609 | epot = -21.9343474885242 | etot = -17.2853351659791 +769000 ekin = 2.40214820980699 | erot = 2.31347943810898 | epot = -22.0333978303343 | etot = -17.3177701824184 +770000 ekin = 2.49202416232453 | erot = 3.23110904096713 | epot = -22.1402797305012 | etot = -16.4171465272095 +771000 ekin = 2.33292298096755 | erot = 2.27796352597305 | epot = -22.17790877141 | etot = -17.5670222644694 +772000 ekin = 2.29055460354208 | erot = 2.99393464583806 | epot = -22.2735812923856 | etot = -16.9890920430054 +773000 ekin = 2.23134390761289 | erot = 1.82253948832535 | epot = -22.3356201893464 | etot = -18.2817367934081 +774000 ekin = 2.82484138078993 | erot = 2.21081663204023 | epot = -22.3299367088855 | etot = -17.2942786960554 +775000 ekin = 1.82366213720863 | erot = 1.87126548470211 | epot = -22.2720238956272 | etot = -18.5770962737165 +776000 ekin = 1.39176212331748 | erot = 3.16041697920643 | epot = -22.2452599321026 | etot = -17.6930808295787 +777000 ekin = 1.62656494455193 | erot = 2.80889498236168 | epot = -22.1606670215091 | etot = -17.7252070945955 +778000 ekin = 1.49453026929824 | erot = 2.24185784607895 | epot = -22.1729818621132 | etot = -18.436593746736 +779000 ekin = 1.88163725615419 | erot = 1.90711264831679 | epot = -22.2125328330488 | etot = -18.4237829285778 +780000 ekin = 1.70286422785891 | erot = 2.30497222936397 | epot = -22.2799394088718 | etot = -18.2721029516489 +781000 ekin = 2.12678565466725 | erot = 2.5607588088585 | epot = -22.3659184198104 | etot = -17.6783739562846 +782000 ekin = 2.6031276814174 | erot = 1.95727704696267 | epot = -22.2790730674379 | etot = -17.7186683390578 +783000 ekin = 2.1948400081794 | erot = 2.90035247320886 | epot = -22.2007535116304 | etot = -17.1055610302421 +784000 ekin = 2.84936415382249 | erot = 2.24073860376602 | epot = -22.2096265501644 | etot = -17.1195237925759 +785000 ekin = 3.14239456216427 | erot = 2.92883564065743 | epot = -22.250724619048 | etot = -16.1794944162263 +786000 ekin = 2.83302205045547 | erot = 3.44600351958776 | epot = -22.2930098599336 | etot = -16.0139842898904 +787000 ekin = 2.41036243622077 | erot = 3.01402072617264 | epot = -22.2336456938648 | etot = -16.8092625314714 +788000 ekin = 1.99496987344553 | erot = 2.0160805570118 | epot = -22.2004170890862 | etot = -18.1893666586289 +789000 ekin = 2.46197992481173 | erot = 2.27411334262936 | epot = -22.132074772345 | etot = -17.3959815049039 +790000 ekin = 3.57873057583599 | erot = 2.82417596997282 | epot = -22.0695018605637 | etot = -15.6665953147549 +791000 ekin = 3.12331080904155 | erot = 2.42394177795114 | epot = -22.080644982627 | etot = -16.5333923956343 +792000 ekin = 3.95364280137309 | erot = 1.97266999125562 | epot = -22.0153287445499 | etot = -16.0890159519212 +793000 ekin = 2.26819643622963 | erot = 2.58701659000735 | epot = -21.9215549471255 | etot = -17.0663419208885 +794000 ekin = 2.16067669778386 | erot = 2.44301139774416 | epot = -21.7616964244106 | etot = -17.1580083288826 +795000 ekin = 1.62512477760333 | erot = 2.41826409844339 | epot = -21.600959390557 | etot = -17.5575705145103 +796000 ekin = 2.18368115482543 | erot = 2.13083402580691 | epot = -21.4815591943755 | etot = -17.1670440137431 +797000 ekin = 1.81443490468363 | erot = 1.99530711788362 | epot = -21.473386092747 | etot = -17.6636440701797 +798000 ekin = 2.22066977376058 | erot = 2.5136217615585 | epot = -21.5005357102706 | etot = -16.7662441749516 +799000 ekin = 1.89003567281256 | erot = 2.87071760546339 | epot = -21.4707763423861 | etot = -16.7100230641101 +800000 ekin = 2.14249138302219 | erot = 2.35217342569423 | epot = -21.3794335794328 | etot = -16.8847687707164 +801000 ekin = 1.84325206062913 | erot = 1.65490182118709 | epot = -21.2215462073953 | etot = -17.7233923255791 +802000 ekin = 2.20306916659744 | erot = 2.22362280870385 | epot = -21.1078917551145 | etot = -16.6811997798132 +803000 ekin = 2.64756180889851 | erot = 1.90771195713019 | epot = -21.075516629541 | etot = -16.5202428635123 +804000 ekin = 2.34383808048561 | erot = 2.89135072882195 | epot = -21.017800229163 | etot = -15.7826114198554 +805000 ekin = 1.79807471993961 | erot = 2.71703055229461 | epot = -20.8858735264626 | etot = -16.3707682542284 +806000 ekin = 1.74933039138001 | erot = 2.08508375084938 | epot = -20.8501295844101 | etot = -17.0157154421807 +807000 ekin = 1.57086516216332 | erot = 1.70410734557162 | epot = -20.9085753440719 | etot = -17.633602836337 +808000 ekin = 2.08081471116263 | erot = 2.40350759554646 | epot = -20.984850158389 | etot = -16.50052785168 +809000 ekin = 2.61726856088296 | erot = 1.51240481195689 | epot = -20.9779384430211 | etot = -16.8482650701812 +810000 ekin = 3.07307660201955 | erot = 2.65446786899303 | epot = -20.8951461498987 | etot = -15.1676016788862 +811000 ekin = 3.02865521289707 | erot = 3.61705494723141 | epot = -20.938700013487 | etot = -14.2929898533586 +812000 ekin = 2.13828724317889 | erot = 2.79208705150833 | epot = -21.0253177933673 | etot = -16.0949434986801 +813000 ekin = 2.19066742087212 | erot = 3.16148861694095 | epot = -21.2162063121508 | etot = -15.8640502743377 +814000 ekin = 1.70799980950659 | erot = 2.98447609556824 | epot = -21.3083573707191 | etot = -16.6158814656443 +815000 ekin = 2.14655793408327 | erot = 2.27340066456812 | epot = -21.3095101360258 | etot = -16.8895515373744 +816000 ekin = 2.70387013105122 | erot = 1.53091743336716 | epot = -21.3380867226337 | etot = -17.1032991582153 +817000 ekin = 2.55772150346674 | erot = 2.58538498973779 | epot = -21.4687911304725 | etot = -16.325684637268 +818000 ekin = 2.27829227808576 | erot = 2.2610194627647 | epot = -21.51579990444 | etot = -16.9764881635896 +819000 ekin = 2.10478468907764 | erot = 3.02372442904099 | epot = -21.5288267165814 | etot = -16.4003175984628 +820000 ekin = 2.50616680560145 | erot = 2.71768974330904 | epot = -21.5031693602738 | etot = -16.2793128113633 +821000 ekin = 2.62605779655516 | erot = 2.5517168842266 | epot = -21.4782637845704 | etot = -16.3004891037887 +822000 ekin = 3.63911022661674 | erot = 2.20246809596405 | epot = -21.4682605531632 | etot = -15.6266822305824 +823000 ekin = 3.5890614966436 | erot = 2.73568419343317 | epot = -21.4644034772322 | etot = -15.1396577871554 +824000 ekin = 4.11258611216971 | erot = 3.29177083877816 | epot = -21.4054670493164 | etot = -14.0011100983685 +825000 ekin = 2.90574167985894 | erot = 3.46418314252362 | epot = -21.2428648794989 | etot = -14.8729400571163 +826000 ekin = 1.72166879396265 | erot = 1.97031409321974 | epot = -21.0465041377165 | etot = -17.3545212505341 +827000 ekin = 1.9124296633897 | erot = 2.55758046921178 | epot = -20.9198493255665 | etot = -16.449839192965 +828000 ekin = 2.38136751134629 | erot = 2.55567683032446 | epot = -20.8197900136475 | etot = -15.8827456719767 +829000 ekin = 2.24752095426969 | erot = 1.78485397592485 | epot = -20.7078548678742 | etot = -16.6754799376796 +830000 ekin = 2.52760515907096 | erot = 2.34151737044649 | epot = -20.587853056286 | etot = -15.7187305267686 +831000 ekin = 2.68303948249783 | erot = 2.12107955860996 | epot = -20.4986251845811 | etot = -15.6945061434733 +832000 ekin = 2.5995339697481 | erot = 2.01126070882922 | epot = -20.317042202606 | etot = -15.7062475240286 +833000 ekin = 2.41782691161325 | erot = 2.6104596916825 | epot = -20.2071689208773 | etot = -15.1788823175815 +834000 ekin = 2.81812459074308 | erot = 2.32580908472724 | epot = -20.1954682788161 | etot = -15.0515346033458 +835000 ekin = 2.76877914745308 | erot = 2.73409979010148 | epot = -20.2858954358872 | etot = -14.7830164983326 +836000 ekin = 2.56414357027351 | erot = 2.85425200452209 | epot = -20.4214942021634 | etot = -15.0030986273678 +837000 ekin = 1.77982670030629 | erot = 1.97011006317925 | epot = -20.4747752062613 | etot = -16.7248384427758 +838000 ekin = 1.9809448596471 | erot = 2.7884830818994 | epot = -20.4863255993134 | etot = -15.7168976577669 +839000 ekin = 1.99257457422062 | erot = 2.69848359788971 | epot = -20.4692625343629 | etot = -15.7782043622526 +840000 ekin = 1.695727430563 | erot = 2.96442093053147 | epot = -20.5469645302134 | etot = -15.886816169119 +841000 ekin = 2.78747714781483 | erot = 2.84618551296106 | epot = -20.6836589678232 | etot = -15.0499963070473 +842000 ekin = 2.5516108705537 | erot = 2.86967631676814 | epot = -20.7215472760611 | etot = -15.3002600887392 +843000 ekin = 2.00510252228194 | erot = 2.62122625910375 | epot = -20.7126385725957 | etot = -16.08630979121 +844000 ekin = 1.53691661689193 | erot = 1.93035645367874 | epot = -20.7513861721528 | etot = -17.2841131015821 +845000 ekin = 2.30558370867946 | erot = 2.31565535118112 | epot = -20.8631357757407 | etot = -16.2418967158802 +846000 ekin = 2.08834507240676 | erot = 2.32509193883626 | epot = -20.9437811774395 | etot = -16.5303441661965 +847000 ekin = 2.47860773767064 | erot = 2.63825359015714 | epot = -20.9035842025176 | etot = -15.7867228746898 +848000 ekin = 2.15941499449244 | erot = 1.46592084588015 | epot = -20.9421067829749 | etot = -17.3167709426023 +849000 ekin = 2.00792301359513 | erot = 2.48538196855797 | epot = -20.9573985285088 | etot = -16.4640935463557 +850000 ekin = 2.54511466975944 | erot = 2.66862013426066 | epot = -20.9501688277166 | etot = -15.7364340236965 +851000 ekin = 2.16918996810547 | erot = 2.93012028589825 | epot = -20.9578305522532 | etot = -15.8585202982494 +852000 ekin = 2.48734107685338 | erot = 2.46343406489934 | epot = -20.9874894800747 | etot = -16.0367143383219 +853000 ekin = 2.41308828583826 | erot = 2.97804263482415 | epot = -20.9325497268305 | etot = -15.5414188061681 +854000 ekin = 2.35481893706787 | erot = 2.85453301930642 | epot = -20.8448014229524 | etot = -15.6354494665781 +855000 ekin = 2.37449305766123 | erot = 2.06591921004024 | epot = -20.8766751569445 | etot = -16.4362628892431 +856000 ekin = 2.52589522695461 | erot = 2.75200317380097 | epot = -20.7810899349363 | etot = -15.5031915341808 +857000 ekin = 2.56479713152188 | erot = 3.03132159965742 | epot = -20.6741126728545 | etot = -15.0779939416752 +858000 ekin = 3.12600431259895 | erot = 2.14307227855762 | epot = -20.6236416669373 | etot = -15.3545650757807 +859000 ekin = 2.91606538598306 | erot = 2.23743055034025 | epot = -20.6462917973092 | etot = -15.4927958609859 +860000 ekin = 2.88632968266491 | erot = 1.51779320350218 | epot = -20.6690491266306 | etot = -16.2649262404636 +861000 ekin = 2.33646237335095 | erot = 2.84993579191977 | epot = -20.6662989350089 | etot = -15.4799007697382 +862000 ekin = 3.06142360843216 | erot = 1.86714994928413 | epot = -20.7124901286986 | etot = -15.7839165709823 +863000 ekin = 2.88328806598044 | erot = 1.77603258370269 | epot = -20.8185427296306 | etot = -16.1592220799475 +864000 ekin = 2.96121160100481 | erot = 2.65074453444238 | epot = -21.0023810054863 | etot = -15.3904248700391 +865000 ekin = 3.32435720931815 | erot = 2.24357551683278 | epot = -21.1325456190927 | etot = -15.5646128929418 +866000 ekin = 2.85046827088543 | erot = 3.16864534840895 | epot = -21.2188104480758 | etot = -15.1996968287815 +867000 ekin = 2.74121981057393 | erot = 3.09690590629766 | epot = -21.2063169983776 | etot = -15.368191281506 +868000 ekin = 2.19317218320696 | erot = 2.23855212764239 | epot = -21.1598851105383 | etot = -16.728160799689 +869000 ekin = 2.92776187579401 | erot = 2.49696120772198 | epot = -21.1055152241549 | etot = -15.6807921406389 +870000 ekin = 2.48025968092564 | erot = 2.11893759578989 | epot = -21.0847323271701 | etot = -16.4855350504546 +871000 ekin = 2.1845388948614 | erot = 2.3744484320603 | epot = -20.9752554539106 | etot = -16.4162681269889 +872000 ekin = 1.52991727300488 | erot = 2.08936497511662 | epot = -20.9296773909044 | etot = -17.3103951427829 +873000 ekin = 1.39436098333864 | erot = 2.29076078630038 | epot = -20.9970902403712 | etot = -17.3119684707321 +874000 ekin = 1.40847516007258 | erot = 2.77014925513763 | epot = -21.1567852435976 | etot = -16.9781608283874 +875000 ekin = 1.18430169865448 | erot = 2.73096315540972 | epot = -21.2931389111423 | etot = -17.377874057078 +876000 ekin = 1.83112091845917 | erot = 2.99592495330209 | epot = -21.3275375070725 | etot = -16.5004916353113 +877000 ekin = 2.38101871692681 | erot = 2.03701942732192 | epot = -21.413314709608 | etot = -16.9952765653592 +878000 ekin = 2.13057677670605 | erot = 1.75664755774656 | epot = -21.4109592588752 | etot = -17.5237349244226 +879000 ekin = 2.23974599078717 | erot = 2.71277945678049 | epot = -21.3991125430578 | etot = -16.4465870954902 +880000 ekin = 2.68276925988414 | erot = 2.78419511289156 | epot = -21.4451599851349 | etot = -15.9781956123593 +881000 ekin = 2.86954422987714 | erot = 2.35934309050243 | epot = -21.4304898157632 | etot = -16.2016024953836 +882000 ekin = 2.33322673498713 | erot = 2.17176089427924 | epot = -21.3686767563163 | etot = -16.8636891270499 +883000 ekin = 2.36505939156363 | erot = 1.97542469807282 | epot = -21.1740561038168 | etot = -16.8335720141804 +884000 ekin = 2.53970453736975 | erot = 2.25146966956772 | epot = -21.0784914585951 | etot = -16.2873172516576 +885000 ekin = 2.86113216999841 | erot = 2.27428598539185 | epot = -21.0769714000078 | etot = -15.9415532446176 +886000 ekin = 3.16926259480325 | erot = 1.7479502049347 | epot = -21.1261039292057 | etot = -16.2088911294677 +887000 ekin = 2.66032303732719 | erot = 2.49430923572929 | epot = -21.1888853902954 | etot = -16.0342531172389 +888000 ekin = 2.14251397925541 | erot = 2.83067746317048 | epot = -21.2727723297671 | etot = -16.2995808873412 +889000 ekin = 2.13717501491483 | erot = 2.20010872789046 | epot = -21.1879846015514 | etot = -16.8507008587461 +890000 ekin = 1.76445604927834 | erot = 2.97270674684479 | epot = -21.249043049208 | etot = -16.5118802530849 +891000 ekin = 1.64410761916635 | erot = 2.28011654490668 | epot = -21.3725568550826 | etot = -17.4483326910096 +892000 ekin = 1.9736849956493 | erot = 2.35977031841883 | epot = -21.5165660475445 | etot = -17.1831107334764 +893000 ekin = 1.78063715284303 | erot = 1.84016145583949 | epot = -21.5929324441233 | etot = -17.9721338354408 +894000 ekin = 2.80890536765195 | erot = 2.8033716212873 | epot = -21.68691302035 | etot = -16.0746360314107 +895000 ekin = 2.03615797288147 | erot = 2.73640459758099 | epot = -21.7733873211515 | etot = -17.000824750689 +896000 ekin = 1.66692759050852 | erot = 2.55822798781453 | epot = -21.9049846669574 | etot = -17.6798290886343 +897000 ekin = 1.79224531734011 | erot = 2.35948275762719 | epot = -22.0434422253312 | etot = -17.8917141503639 +898000 ekin = 1.83919553961872 | erot = 2.41642222286753 | epot = -22.0758336371865 | etot = -17.8202158747002 +899000 ekin = 1.6636071320686 | erot = 3.06317427040907 | epot = -22.0015388871688 | etot = -17.2747574846912 +900000 ekin = 2.15282039168693 | erot = 2.62540512899952 | epot = -21.9732889613479 | etot = -17.1950634406614 +901000 ekin = 2.43388685834711 | erot = 2.69648861895498 | epot = -22.0420272097224 | etot = -16.9116517324203 +902000 ekin = 2.58083086140289 | erot = 2.40599679938446 | epot = -22.0470185105966 | etot = -17.0601908498092 +903000 ekin = 2.38921046669397 | erot = 2.40351321660547 | epot = -22.0515567722576 | etot = -17.2588330889581 +904000 ekin = 1.99826824339051 | erot = 3.15684651679006 | epot = -22.0749158572968 | etot = -16.9198010971163 +905000 ekin = 2.28113475313044 | erot = 2.2074638316632 | epot = -22.0890181666858 | etot = -17.6004195818921 +906000 ekin = 2.49879330353343 | erot = 1.671102945257 | epot = -22.0615337836095 | etot = -17.8916375348191 +907000 ekin = 2.34107735293828 | erot = 2.16848534916945 | epot = -21.914392426319 | etot = -17.4048297242112 +908000 ekin = 2.83000120831929 | erot = 2.3920412129948 | epot = -21.9351986192177 | etot = -16.7131561979036 +909000 ekin = 3.13472288974739 | erot = 2.07022420849154 | epot = -22.0395372123877 | etot = -16.8345901141488 +910000 ekin = 2.91535724615619 | erot = 3.54296427198744 | epot = -22.17289784711 | etot = -15.7145763289663 +911000 ekin = 1.86266697685629 | erot = 2.75432454240692 | epot = -22.2277400981541 | etot = -17.6107485788909 +912000 ekin = 2.64271590958795 | erot = 1.86909048050939 | epot = -22.2775010562684 | etot = -17.7656946661711 +913000 ekin = 2.45835510175704 | erot = 2.03340616362699 | epot = -22.4008109136254 | etot = -17.9090496482413 +914000 ekin = 2.0168446739852 | erot = 3.01916202272043 | epot = -22.5013367548475 | etot = -17.4653300581419 +915000 ekin = 2.73687318093231 | erot = 2.14033624631652 | epot = -22.5028600755747 | etot = -17.6256506483259 +916000 ekin = 2.38979306224022 | erot = 3.26197451659129 | epot = -22.5263162174438 | etot = -16.8745486386123 +917000 ekin = 2.2132313431686 | erot = 2.24407516775212 | epot = -22.5139668518706 | etot = -18.0566603409499 +918000 ekin = 2.11835073964575 | erot = 2.05693480392619 | epot = -22.4455228128791 | etot = -18.2702372693072 +919000 ekin = 2.66229415880118 | erot = 2.41897705108102 | epot = -22.4796981911192 | etot = -17.398426981237 +920000 ekin = 3.26579644340034 | erot = 2.75572713099831 | epot = -22.5844984666348 | etot = -16.5629748922361 +921000 ekin = 2.7209745531417 | erot = 1.96979925725472 | epot = -22.6385112107694 | etot = -17.9477374003729 +922000 ekin = 1.43413709665673 | erot = 1.52452785259238 | epot = -22.6908688613181 | etot = -19.732203912069 +923000 ekin = 1.67612014861287 | erot = 1.86533200287241 | epot = -22.7504417888943 | etot = -19.208989637409 +924000 ekin = 2.14999846366944 | erot = 1.53353223685726 | epot = -22.7219152384023 | etot = -19.0383845378756 +925000 ekin = 2.27775999892995 | erot = 1.35579588948189 | epot = -22.6313109881577 | etot = -18.9977550997459 +926000 ekin = 2.00325654671082 | erot = 2.07129795862533 | epot = -22.58060449698 | etot = -18.5060499916438 +927000 ekin = 2.51568207758562 | erot = 1.987163454037 | epot = -22.6950313207983 | etot = -18.1921857891757 +928000 ekin = 2.57430073568282 | erot = 2.51446833506414 | epot = -22.8476882631099 | etot = -17.758919192363 +929000 ekin = 2.65883432741931 | erot = 1.82970870115209 | epot = -22.8881462617914 | etot = -18.39960323322 +930000 ekin = 2.41679914385681 | erot = 2.00959752598338 | epot = -22.9005208742364 | etot = -18.4741242043962 +931000 ekin = 3.01841254462055 | erot = 2.11105138843169 | epot = -22.85760539327 | etot = -17.7281414602178 +932000 ekin = 2.34886657046774 | erot = 1.87108210439136 | epot = -22.8977129515892 | etot = -18.6777642767301 +933000 ekin = 2.16783340111898 | erot = 2.83769256871394 | epot = -22.9046776672478 | etot = -17.8991516974149 +934000 ekin = 2.17397600879036 | erot = 2.11893010896207 | epot = -22.9246315138634 | etot = -18.6317253961109 +935000 ekin = 2.35368321763723 | erot = 2.22721731703674 | epot = -22.9148844830612 | etot = -18.3339839483873 +936000 ekin = 2.29404484064883 | erot = 2.52125059394418 | epot = -23.022569346399 | etot = -18.207273911806 +937000 ekin = 2.32419482855967 | erot = 2.82559362345603 | epot = -23.1106534424293 | etot = -17.9608649904136 +938000 ekin = 2.46214257103075 | erot = 1.99597995904795 | epot = -23.1662772746363 | etot = -18.7081547445576 +939000 ekin = 2.9950708934893 | erot = 2.11187711132299 | epot = -23.1593663275129 | etot = -18.0524183227006 +940000 ekin = 3.76806392301913 | erot = 2.67914085708954 | epot = -23.0990741275282 | etot = -16.6518693474195 +941000 ekin = 3.15122194022389 | erot = 2.26598106832925 | epot = -23.0009732777347 | etot = -17.5837702691815 +942000 ekin = 3.50290237899686 | erot = 1.88389191282622 | epot = -22.9638174755667 | etot = -17.5770231837436 +943000 ekin = 3.81981007949588 | erot = 2.71306651628128 | epot = -22.9368745682733 | etot = -16.4039979724962 +944000 ekin = 2.68269000609243 | erot = 2.75597297355549 | epot = -22.9154634627924 | etot = -17.4768004831445 +945000 ekin = 2.5590549123222 | erot = 2.02762890141183 | epot = -22.8197752815545 | etot = -18.2330914678205 +946000 ekin = 2.47577141445405 | erot = 1.66876676951813 | epot = -22.6553996443486 | etot = -18.5108614603764 +947000 ekin = 2.41888872017238 | erot = 1.99290495105536 | epot = -22.5511355353761 | etot = -18.1393418641484 +948000 ekin = 3.55059459316711 | erot = 2.5777258708839 | epot = -22.4076841605954 | etot = -16.2793636965444 +949000 ekin = 2.98580100349108 | erot = 2.44218887595664 | epot = -22.1946740482762 | etot = -16.7666841688284 +950000 ekin = 1.821092375385 | erot = 3.05085494375851 | epot = -22.0411048551924 | etot = -17.1691575360489 +951000 ekin = 2.20017865970828 | erot = 2.37993346919584 | epot = -22.0148953004748 | etot = -17.4347831715707 +952000 ekin = 2.14109063574403 | erot = 1.67049478035644 | epot = -21.9849308950116 | etot = -18.1733454789111 +953000 ekin = 2.29825441833299 | erot = 1.97339930829895 | epot = -21.9506588951235 | etot = -17.6790051684915 +954000 ekin = 1.48812561465813 | erot = 3.35693562507496 | epot = -21.8785232616716 | etot = -17.0334620219385 +955000 ekin = 1.87464515912864 | erot = 2.65909319571748 | epot = -21.7892398748208 | etot = -17.2555015199747 +956000 ekin = 1.69455812204129 | erot = 2.15407102211541 | epot = -21.7240315558968 | etot = -17.8754024117401 +957000 ekin = 1.75583683783662 | erot = 1.6388872433372 | epot = -21.6978461721406 | etot = -18.3031220909668 +958000 ekin = 1.59915972681971 | erot = 2.20119347000054 | epot = -21.6996739320855 | etot = -17.8993207352653 +959000 ekin = 2.58508771526968 | erot = 2.48988894190743 | epot = -21.7128779048797 | etot = -16.6379012477026 +960000 ekin = 2.540004730569 | erot = 2.05993270952562 | epot = -21.7110863197264 | etot = -17.1111488796318 +961000 ekin = 2.28366644951083 | erot = 2.18351789869055 | epot = -21.713158341698 | etot = -17.2459739934967 +962000 ekin = 1.65566986683003 | erot = 3.51395446298371 | epot = -21.7309544663205 | etot = -16.5613301365068 +963000 ekin = 1.99640145079979 | erot = 1.50119578271615 | epot = -21.6827600497459 | etot = -18.1851628162299 +964000 ekin = 2.18656047252606 | erot = 2.27602589879665 | epot = -21.619418671686 | etot = -17.1568323003632 +965000 ekin = 2.1268740717332 | erot = 2.31151575363264 | epot = -21.6000680375134 | etot = -17.1616782121475 +966000 ekin = 3.18082053219097 | erot = 3.42475965115333 | epot = -21.6366484152857 | etot = -15.0310682319414 +967000 ekin = 3.07307267752021 | erot = 2.17494665586724 | epot = -21.5935818966499 | etot = -16.3455625632625 +968000 ekin = 2.08693319857779 | erot = 2.13995709056182 | epot = -21.5217214507964 | etot = -17.2948311616568 +969000 ekin = 2.26980017693321 | erot = 2.21816244485338 | epot = -21.459599392786 | etot = -16.9716367709994 +970000 ekin = 2.49153424363058 | erot = 2.62081062789337 | epot = -21.40624254365 | etot = -16.2938976721261 +971000 ekin = 2.49736294038618 | erot = 2.64542889712536 | epot = -21.3698430243897 | etot = -16.2270511868781 +972000 ekin = 3.20661406309987 | erot = 2.47006567711245 | epot = -21.3129147000401 | etot = -15.6362349598278 +973000 ekin = 3.35896769012794 | erot = 2.62914966754124 | epot = -21.2417754090084 | etot = -15.2536580513392 +974000 ekin = 2.71022162422346 | erot = 2.13950356822279 | epot = -21.1388622732984 | etot = -16.2891370808522 +975000 ekin = 1.81145289576367 | erot = 2.10207160993305 | epot = -21.048316338461 | etot = -17.1347918327643 +976000 ekin = 2.36964932252015 | erot = 1.38498778652618 | epot = -20.9787405486735 | etot = -17.2241034396272 +977000 ekin = 2.83743084482057 | erot = 3.02979079274331 | epot = -21.085451075555 | etot = -15.2182294379911 +978000 ekin = 3.14246219320392 | erot = 3.02811722693053 | epot = -21.1396703506934 | etot = -14.969090930559 +979000 ekin = 3.63780420393836 | erot = 2.4709378582899 | epot = -21.0340146720458 | etot = -14.9252726098175 +980000 ekin = 3.4264538226183 | erot = 3.24172784300214 | epot = -20.9599326810307 | etot = -14.2917510154103 +981000 ekin = 2.92833128833528 | erot = 2.44513741300221 | epot = -20.9990853641094 | etot = -15.6256166627719 +982000 ekin = 2.04564757644964 | erot = 2.21309407620317 | epot = -21.0169476544784 | etot = -16.7582060018256 +983000 ekin = 2.56027499325037 | erot = 1.98413314848097 | epot = -21.0051531932236 | etot = -16.4607450514922 +984000 ekin = 2.31412219695426 | erot = 2.58580887186898 | epot = -21.052483194614 | etot = -16.1525521257907 +985000 ekin = 2.31684810453689 | erot = 2.99962688680855 | epot = -21.126448512153 | etot = -15.8099735208075 +986000 ekin = 2.05087446711593 | erot = 2.15350712572991 | epot = -21.2175956679764 | etot = -17.0132140751306 +987000 ekin = 2.41884444903816 | erot = 1.58397554578725 | epot = -21.1898165062925 | etot = -17.1869965114671 +988000 ekin = 2.75120862227721 | erot = 2.70488585059706 | epot = -21.0891793464809 | etot = -15.6330848736066 +989000 ekin = 2.29399073499349 | erot = 2.85653684714667 | epot = -21.0165729755105 | etot = -15.8660453933703 +990000 ekin = 2.23407391829561 | erot = 2.58986750499253 | epot = -20.9399219780894 | etot = -16.1159805548012 +991000 ekin = 2.2015103509351 | erot = 2.5342789733714 | epot = -20.8272027181399 | etot = -16.0914133938334 +992000 ekin = 1.73506355750681 | erot = 2.49729588452318 | epot = -20.8968748041567 | etot = -16.6645153621267 +993000 ekin = 1.38873426581537 | erot = 1.9682630505033 | epot = -20.9926737588933 | etot = -17.6356764425747 +994000 ekin = 1.48976906105183 | erot = 2.95631655181474 | epot = -21.0595774450851 | etot = -16.6134918322185 +995000 ekin = 2.31357533477074 | erot = 1.67477965585528 | epot = -21.1250456439671 | etot = -17.1366906533411 +996000 ekin = 2.89740155011607 | erot = 2.85049856858161 | epot = -21.0862990854291 | etot = -15.3383989667315 +997000 ekin = 3.12971523768954 | erot = 2.1499509854011 | epot = -21.0771189403087 | etot = -15.7974527172181 +998000 ekin = 2.21576875556996 | erot = 3.03006905150276 | epot = -20.9969954660947 | etot = -15.751157659022 +999000 ekin = 2.60947248329622 | erot = 1.73825748506686 | epot = -20.9115307542595 | etot = -16.5638007858964 +1000000 ekin = 2.32273923275077 | erot = 2.87793771079159 | epot = -20.9050993315882 | etot = -15.7044223880458 + 1000000 0.10323285 -1.3567017 0.050132958 -1.1613975 0.00013807094 +Loop time of 30.2805 on 4 procs for 1000000 steps with 16 atoms + +Performance: 28533.226 tau/day, 33024.567 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.57156 | 10.489 | 19.648 | 266.3 | 34.64 +Bond | 0.087018 | 0.38344 | 0.65455 | 40.7 | 1.27 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.5429 | 2.6691 | 2.7875 | 5.4 | 8.81 +Output | 1.5e-05 | 2.425e-05 | 2.8e-05 | 0.0 | 0.00 +Modify | 0.2134 | 2.6942 | 5.1397 | 131.4 | 8.90 +Other | | 14.05 | | | 46.38 + +Nlocal: 4.0 ave 8.0 max 0.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11.0 ave 14.0 max 8.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 35.5 ave 69.0 max 0.0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 142 +Ave neighs/atom = 8.875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:30 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 index 0f7fd1c0db..6ae8df4ff2 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -49,6 +50,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.1 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.1 rename to examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.1 index 5a8d156ec4..25cbf1e8a3 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 @@ -13,6 +13,7 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,8 +36,8 @@ read_data data.duplex1 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000116 secs - read_data CPU = 0.002026 secs + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds set atom * mass 3.1575 10 settings made for mass @@ -47,6 +48,12 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -71,6 +78,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -101,9 +109,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -135,7 +143,9 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.024 | 3.024 | 3.024 Mbytes +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -14.6175140343334 | etot = -14.6175140343334 +Per MPI rank memory allocation (min/avg/max) = 8.021 | 8.021 | 8.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 @@ -1139,34 +1149,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.190992053959174 | erot = 0.320462575795008 | epot = -15.1289686644104 | etot = -14.6175140346562 1000000 ekin = 0.179708146665509 | erot = 0.311553394429298 | epot = -15.1087755756885 | etot = -14.6175140345937 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 -Loop time of 18.4193 on 1 procs for 1000000 steps with 10 atoms +Loop time of 17.0535 on 1 procs for 1000000 steps with 10 atoms -Performance: 46907.305 tau/day, 54290.862 timesteps/s +Performance: 50663.947 tau/day, 58638.827 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14.935 | 14.935 | 14.935 | 0.0 | 81.08 -Bond | 0.55556 | 0.55556 | 0.55556 | 0.0 | 3.02 +Pair | 13.135 | 13.135 | 13.135 | 0.0 | 77.02 +Bond | 0.6362 | 0.6362 | 0.6362 | 0.0 | 3.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.87 -Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 -Modify | 2.5402 | 2.5402 | 2.5402 | 0.0 | 13.79 -Other | | 0.2285 | | | 1.24 +Comm | 0.18919 | 0.18919 | 0.18919 | 0.0 | 1.11 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 2.8399 | 2.8399 | 2.8399 | 0.0 | 16.65 +Other | | 0.2536 | | | 1.49 -Nlocal: 10 ave 10 max 10 min +Nlocal: 10.0 ave 10.0 max 10.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min +Neighs: 37.0 ave 37.0 max 37.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 45 -Ave neighs/atom = 4.5 +Total # of neighbors = 37 +Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:18 +Total wall time: 0:00:17 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.4 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.4 rename to examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.4 index 329e720074..134ef62d8f 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.07Aug19.duplex1.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.30Jun20.duplex1.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 @@ -13,6 +13,7 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,8 +36,8 @@ read_data data.duplex1 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000198 secs - read_data CPU = 0.004522 secs + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds set atom * mass 3.1575 10 settings made for mass @@ -47,6 +48,12 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -71,6 +78,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -101,9 +109,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -135,7 +143,9 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 7.653 | 7.835 | 8.018 Mbytes +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -14.6175140343334 | etot = -14.6175140343334 +Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.96 | 8.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 @@ -1139,34 +1149,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.190992053959209 | erot = 0.320462575794744 | epot = -15.1289686644103 | etot = -14.6175140346563 1000000 ekin = 0.179708146665587 | erot = 0.311553394428757 | epot = -15.1087755756882 | etot = -14.6175140345938 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 -Loop time of 20.7945 on 4 procs for 1000000 steps with 10 atoms +Loop time of 17.7119 on 4 procs for 1000000 steps with 10 atoms -Performance: 41549.361 tau/day, 48089.538 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 48780.802 tau/day, 56459.261 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.66725 | 7.9254 | 14.304 | 209.9 | 38.11 -Bond | 0.095496 | 0.30973 | 0.49863 | 30.5 | 1.49 +Pair | 0.59564 | 6.28 | 11.307 | 181.3 | 35.46 +Bond | 0.083757 | 0.28777 | 0.47668 | 30.6 | 1.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.8943 | 2.1825 | 2.4604 | 15.6 | 10.50 -Output | 2e-05 | 2.9e-05 | 3.2e-05 | 0.0 | 0.00 -Modify | 0.18231 | 0.95644 | 1.673 | 62.4 | 4.60 -Other | | 9.421 | | | 45.30 +Comm | 1.8539 | 2.1875 | 2.4877 | 17.3 | 12.35 +Output | 2.1e-05 | 3.85e-05 | 4.5e-05 | 0.0 | 0.00 +Modify | 0.18254 | 0.92719 | 1.638 | 61.5 | 5.23 +Other | | 8.029 | | | 45.33 -Nlocal: 2.5 ave 5 max 0 min +Nlocal: 2.5 ave 5.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min +Nghost: 7.5 ave 10.0 max 5.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min +Neighs: 16.0 ave 30.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Total # of neighbors = 74 -Ave neighs/atom = 7.4 +Total # of neighbors = 64 +Ave neighs/atom = 6.4 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:20 +Total wall time: 0:00:17 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 index 5f2fde4b12..50c1dd3379 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -49,6 +50,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.1 deleted file mode 100644 index c934279c1a..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.1 +++ /dev/null @@ -1,1174 +0,0 @@ -LAMMPS (7 Aug 2019) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.000127 secs - read_data CPU = 0.001506 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA2 pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh ${T} 1.0 0.815 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.026 | 3.026 | 3.026 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 -1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 -2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 -3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 -4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 -5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361 -6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781 -7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928 -8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092 -9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 -10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567 -11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642 -12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631 -13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189 -14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133 -15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156 -16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856 -17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583 -18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987 -19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405 -20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647 -21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809 -22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369 -23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233 -24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346 -25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906 -26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526 -27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077 -28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968 -29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211 -30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904 -31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257 -32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867 -33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852 -34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507 -35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219 -36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514 -37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912 -38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862 -39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919 -40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886 -41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804 -42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782 -43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314 -44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055 -45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749 -46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485 -47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879 -48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455 -49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044 -50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399 -51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243 -52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479 -53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922 -54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035 -55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585 -56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505 -57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103 -58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736 -59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236 -60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938 -61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495 -62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917 -63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161 -64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769 -65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472 -66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655 -67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432 -68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036 -69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229 -70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867 -71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013 -72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002 -73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148 -74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984 -75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787 -76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747 -77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832 -78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531 -79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109 -80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102 -81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123 -82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123 -83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963 -84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083 -85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708 -86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079 -87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989 -88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129 -89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776 -90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895 -91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584 -92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844 -93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754 -94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051 -95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939 -96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432 -97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932 -98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901 -99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426 -100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966 -101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303 -102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502 -103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698 -104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057 -105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107 -106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614 -107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779 -108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639 -109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256 -110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725 -111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669 -112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898 -113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764 -114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103 -115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361 -116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657 -117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038 -118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791 -119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793 -120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855 -121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179 -122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603 -123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435 -124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785 -125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502 -126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938 -127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372 -128000 ekin = 2.72073389273301 | erot = 1.81206134758344 | epot = -21.8246886433981 | etot = -17.2918934030816 -129000 ekin = 2.76648233159587 | erot = 2.90133130407443 | epot = -21.9103698595755 | etot = -16.2425562239052 -130000 ekin = 3.26919771496399 | erot = 2.56804213542044 | epot = -22.0468205769693 | etot = -16.2095807265849 -131000 ekin = 2.65797021501453 | erot = 2.51912811588696 | epot = -22.1046945041584 | etot = -16.9275961732569 -132000 ekin = 2.60615175826329 | erot = 3.39821871959342 | epot = -22.1393658191679 | etot = -16.1349953413112 -133000 ekin = 2.01702653257964 | erot = 2.88164356754679 | epot = -22.1083395633022 | etot = -17.2096694631758 -134000 ekin = 1.62732528940444 | erot = 1.66916296573806 | epot = -22.0617984863721 | etot = -18.7653102312296 -135000 ekin = 2.44472224525446 | erot = 2.12100291286044 | epot = -22.0290071826116 | etot = -17.4632820244967 -136000 ekin = 2.29361895961086 | erot = 3.04813516280966 | epot = -21.9240579822781 | etot = -16.5823038598575 -137000 ekin = 2.71943103843212 | erot = 2.46250134466529 | epot = -21.759346222065 | etot = -16.5774138389676 -138000 ekin = 3.29026615453928 | erot = 1.74005246857097 | epot = -21.7424803627639 | etot = -16.7121617396537 -139000 ekin = 2.76078280183931 | erot = 1.72093988964439 | epot = -21.8915740702781 | etot = -17.4098513787944 -140000 ekin = 2.72717929836212 | erot = 2.46093572161851 | epot = -21.9730696792527 | etot = -16.784954659272 -141000 ekin = 2.79178566984556 | erot = 2.45152416051809 | epot = -21.9760531770405 | etot = -16.7327433466769 -142000 ekin = 3.51808959230238 | erot = 3.47662361887462 | epot = -21.9144706671159 | etot = -14.9197574559389 -143000 ekin = 2.56674276565954 | erot = 2.02320192154355 | epot = -21.887847774869 | etot = -17.2979030876659 -144000 ekin = 3.71876753045239 | erot = 3.03518010984555 | epot = -21.8693810552709 | etot = -15.115433414973 -145000 ekin = 3.61067898932004 | erot = 2.70461629179152 | epot = -21.7768865247848 | etot = -15.4615912436733 -146000 ekin = 3.85672431702576 | erot = 2.48360222237068 | epot = -21.7383083831155 | etot = -15.3979818437191 -147000 ekin = 3.26264642879795 | erot = 2.07790943830875 | epot = -21.612808589745 | etot = -16.2722527226383 -148000 ekin = 2.49411629896921 | erot = 1.64570933977901 | epot = -21.3601881264357 | etot = -17.2203624876875 -149000 ekin = 2.73353556199719 | erot = 2.27529903215971 | epot = -21.180923940444 | etot = -16.1720893462871 -150000 ekin = 2.6282457385967 | erot = 2.90058901460194 | epot = -21.0864924194498 | etot = -15.5576576662512 -151000 ekin = 2.07954165316093 | erot = 2.1164125590575 | epot = -20.9951076802445 | etot = -16.7991534680261 -152000 ekin = 2.41868973763601 | erot = 2.60413735099777 | epot = -20.8520585412647 | etot = -15.8292314526309 -153000 ekin = 2.12569822788918 | erot = 2.25674944787518 | epot = -20.8874716791535 | etot = -16.5050240033891 -154000 ekin = 2.34486280100484 | erot = 2.61050919353092 | epot = -20.9924730886396 | etot = -16.0371010941038 -155000 ekin = 2.06912274657395 | erot = 3.0299583491991 | epot = -21.0207700832301 | etot = -15.921688987457 -156000 ekin = 2.03235057930374 | erot = 3.18386486882217 | epot = -20.8574059636368 | etot = -15.6411905155109 -157000 ekin = 2.3579061324469 | erot = 1.91132393217369 | epot = -20.8256173876826 | etot = -16.556387323062 -158000 ekin = 2.17332819176356 | erot = 2.47832446500284 | epot = -20.9206749462161 | etot = -16.2690222894497 -159000 ekin = 2.87139796431922 | erot = 2.29125458595932 | epot = -21.0425793637301 | etot = -15.8799268134516 -160000 ekin = 2.19495281512895 | erot = 2.37206762182712 | epot = -21.12868212155 | etot = -16.5616616845939 -161000 ekin = 2.13209841436583 | erot = 2.44149028746738 | epot = -21.2267263358883 | etot = -16.6531376340551 -162000 ekin = 1.75046056470489 | erot = 2.66847316377717 | epot = -21.2792984888785 | etot = -16.8603647603965 -163000 ekin = 2.22203312194875 | erot = 2.03600602857084 | epot = -21.4244626156303 | etot = -17.1664234651107 -164000 ekin = 2.74926161019501 | erot = 1.42936965542836 | epot = -21.5631783920293 | etot = -17.384547126406 -165000 ekin = 2.66465183950737 | erot = 2.28908630196103 | epot = -21.572272285795 | etot = -16.6185341443266 -166000 ekin = 3.29267065001881 | erot = 2.38564084157004 | epot = -21.5039232020267 | etot = -15.8256117104378 -167000 ekin = 3.03664818915841 | erot = 2.03669674074452 | epot = -21.5747204885882 | etot = -16.5013755586853 -168000 ekin = 3.16556842965113 | erot = 1.85206282714724 | epot = -21.6223493129218 | etot = -16.6047180561234 -169000 ekin = 2.24511985727904 | erot = 2.66889068764969 | epot = -21.5368970033532 | etot = -16.6228864584245 -170000 ekin = 2.43734116474603 | erot = 2.49716986363814 | epot = -21.3912465276853 | etot = -16.4567354993011 -171000 ekin = 1.90620260936893 | erot = 2.39687883544744 | epot = -21.3008997539566 | etot = -16.9978183091402 -172000 ekin = 2.87444998880216 | erot = 3.21713663160875 | epot = -21.2616188758685 | etot = -15.1700322554576 -173000 ekin = 2.74942738368889 | erot = 2.14120450530294 | epot = -21.2850360200821 | etot = -16.3944041310903 -174000 ekin = 2.4529377396394 | erot = 2.23261644076142 | epot = -21.3299047479428 | etot = -16.644350567542 -175000 ekin = 2.84864650053625 | erot = 2.37733794803682 | epot = -21.2943230039461 | etot = -16.068338555373 -176000 ekin = 2.13647755199109 | erot = 1.89602819204849 | epot = -21.3605335602015 | etot = -17.3280278161619 -177000 ekin = 2.57740970525463 | erot = 2.74252419383388 | epot = -21.3306809364134 | etot = -16.0107470373249 -178000 ekin = 1.83680522170069 | erot = 2.5856914127028 | epot = -21.2632846497336 | etot = -16.8407880153301 -179000 ekin = 2.51484018139121 | erot = 2.38459479892641 | epot = -21.325303559771 | etot = -16.4258685794534 -180000 ekin = 1.88523508330591 | erot = 2.46381998482447 | epot = -21.4811020579528 | etot = -17.1320469898224 -181000 ekin = 1.75689043588625 | erot = 3.04324017089631 | epot = -21.474228259015 | etot = -16.6740976522324 -182000 ekin = 1.56534231241504 | erot = 2.04864866727399 | epot = -21.4129540971941 | etot = -17.798963117505 -183000 ekin = 2.00287899563344 | erot = 2.82515065812734 | epot = -21.49258719815 | etot = -16.6645575443892 -184000 ekin = 2.68544625765532 | erot = 2.43626281495748 | epot = -21.6103862218356 | etot = -16.4886771492228 -185000 ekin = 2.99891111533195 | erot = 3.19602779235331 | epot = -21.6822175762628 | etot = -15.4872786685775 -186000 ekin = 3.18195376963592 | erot = 2.43765957688182 | epot = -21.7117512273523 | etot = -16.0921378808346 -187000 ekin = 2.64722090162018 | erot = 3.43145857630564 | epot = -21.6694156065006 | etot = -15.5907361285748 -188000 ekin = 2.8593721905413 | erot = 3.05764002667605 | epot = -21.6129263142805 | etot = -15.6959140970631 -189000 ekin = 2.64258352431382 | erot = 1.81957536948003 | epot = -21.5503774009301 | etot = -17.0882185071363 -190000 ekin = 2.2190608435254 | erot = 1.84740673329965 | epot = -21.5105703637082 | etot = -17.4441027868831 -191000 ekin = 2.27442549063464 | erot = 2.06581774328105 | epot = -21.4485511972947 | etot = -17.108307963379 -192000 ekin = 2.27419285809427 | erot = 3.10822480468651 | epot = -21.4844439428341 | etot = -16.1020262800533 -193000 ekin = 1.95256612457884 | erot = 1.88944690058107 | epot = -21.4719648319093 | etot = -17.6299518067494 -194000 ekin = 2.46290863552507 | erot = 2.02714246570739 | epot = -21.3483686370757 | etot = -16.8583175358433 -195000 ekin = 3.12615833704228 | erot = 2.09882827884293 | epot = -21.2854694780647 | etot = -16.0604828621794 -196000 ekin = 2.70126861243405 | erot = 2.51307250710585 | epot = -21.2052184052664 | etot = -15.9908772857265 -197000 ekin = 2.55113347479427 | erot = 2.07490331769114 | epot = -21.0379488001649 | etot = -16.4119120076795 -198000 ekin = 2.7091171175815 | erot = 1.79542986755821 | epot = -21.0311079948236 | etot = -16.5265610096839 -199000 ekin = 2.57086088527333 | erot = 2.33194065149168 | epot = -21.0448935828999 | etot = -16.1420920461349 -200000 ekin = 2.89149033048946 | erot = 1.42165157230865 | epot = -21.03770919399 | etot = -16.7245672911919 -201000 ekin = 2.68304721320748 | erot = 1.55647352804279 | epot = -21.0368254418007 | etot = -16.7973047005504 -202000 ekin = 2.2656487707054 | erot = 2.24246330836477 | epot = -20.9783437689148 | etot = -16.4702316898446 -203000 ekin = 2.11263799464235 | erot = 2.0311722239375 | epot = -20.9045528293636 | etot = -16.7607426107837 -204000 ekin = 2.10289033168206 | erot = 1.89431766090034 | epot = -20.917707897003 | etot = -16.9204999044206 -205000 ekin = 1.32594040742044 | erot = 2.12787440210413 | epot = -20.9650467335179 | etot = -17.5112319239933 -206000 ekin = 1.37942510627947 | erot = 2.255876437166 | epot = -20.9344799697865 | etot = -17.299178426341 -207000 ekin = 1.89707208497052 | erot = 1.80792832329628 | epot = -21.0372131039119 | etot = -17.3322126956451 -208000 ekin = 1.82394216235567 | erot = 3.24636401083921 | epot = -21.2905133091558 | etot = -16.2202071359609 -209000 ekin = 2.80235035495642 | erot = 2.34817422826193 | epot = -21.4119988544966 | etot = -16.2614742712782 -210000 ekin = 3.17268831077415 | erot = 3.11920168004874 | epot = -21.4880486169942 | etot = -15.1961586261713 -211000 ekin = 2.46911290485391 | erot = 2.09583435351186 | epot = -21.6131156278285 | etot = -17.0481683694628 -212000 ekin = 2.36983963899524 | erot = 1.93490727968814 | epot = -21.6916906588951 | etot = -17.3869437402117 -213000 ekin = 1.90089387455099 | erot = 2.5187405361218 | epot = -21.7688631446424 | etot = -17.3492287339696 -214000 ekin = 1.97453946438608 | erot = 2.49804990679736 | epot = -21.7968032544022 | etot = -17.3242138832188 -215000 ekin = 1.97170537707849 | erot = 3.1720109210939 | epot = -21.7980499435109 | etot = -16.6543336453385 -216000 ekin = 1.89064429395263 | erot = 1.88113651267029 | epot = -21.7625464985643 | etot = -17.9907656919414 -217000 ekin = 2.0626433286583 | erot = 1.95286476791462 | epot = -21.8181895344454 | etot = -17.8026814378725 -218000 ekin = 2.31967181974704 | erot = 1.6896622434335 | epot = -21.7699992955268 | etot = -17.7606652323462 -219000 ekin = 2.46739391618502 | erot = 2.20775453602831 | epot = -21.776978875084 | etot = -17.1018304228706 -220000 ekin = 1.73785505731585 | erot = 3.0372433480804 | epot = -21.7321393101048 | etot = -16.9570409047086 -221000 ekin = 1.778697043089 | erot = 2.7846909329313 | epot = -21.7425830987872 | etot = -17.1791951227669 -222000 ekin = 2.62634865011186 | erot = 2.86077326472522 | epot = -21.7007933593054 | etot = -16.2136714444683 -223000 ekin = 3.04431297723215 | erot = 1.94008328047868 | epot = -21.7188465939138 | etot = -16.734450336203 -224000 ekin = 2.71939424183677 | erot = 2.42480251627533 | epot = -21.6866518782312 | etot = -16.5424551201191 -225000 ekin = 2.02593449761365 | erot = 3.37613250979673 | epot = -21.6919775986917 | etot = -16.2899105912813 -226000 ekin = 2.36496088602628 | erot = 2.39060577783945 | epot = -21.7612411053054 | etot = -17.0056744414397 -227000 ekin = 2.73527371921374 | erot = 2.63040468048003 | epot = -21.8235720454426 | etot = -16.4578936457488 -228000 ekin = 2.09009153610323 | erot = 2.26861924367323 | epot = -21.8859446312141 | etot = -17.5272338514377 -229000 ekin = 1.80131280326501 | erot = 1.7963110804324 | epot = -21.9677974652423 | etot = -18.3701735815449 -230000 ekin = 2.77436270232913 | erot = 2.22792046726092 | epot = -21.9902739646399 | etot = -16.9879907950498 -231000 ekin = 3.15789416871844 | erot = 2.77494856675301 | epot = -21.9771750398138 | etot = -16.0443323043424 -232000 ekin = 1.86920525086143 | erot = 1.70617009970185 | epot = -22.0127465263534 | etot = -18.4373711757901 -233000 ekin = 1.75915660001321 | erot = 1.56505378532405 | epot = -21.9936912811375 | etot = -18.6694808958002 -234000 ekin = 2.33631680564953 | erot = 2.05523369254154 | epot = -21.9151391633044 | etot = -17.5235886651133 -235000 ekin = 1.95729755108493 | erot = 2.52297007842176 | epot = -21.8622583087295 | etot = -17.3819906792228 -236000 ekin = 2.26174488772854 | erot = 1.90926942275389 | epot = -21.8776848863915 | etot = -17.7066705759091 -237000 ekin = 2.48859859508474 | erot = 2.6489237604941 | epot = -21.9479801146397 | etot = -16.8104577590608 -238000 ekin = 2.21074117955686 | erot = 2.74245988956904 | epot = -22.0027094279364 | etot = -17.0495083588105 -239000 ekin = 2.72897236706913 | erot = 2.49153579775713 | epot = -22.0211522435864 | etot = -16.8006440787602 -240000 ekin = 3.10410575629688 | erot = 2.19185039149975 | epot = -21.9285399490843 | etot = -16.6325838012877 -241000 ekin = 3.04659381738443 | erot = 2.65407823399251 | epot = -21.8553999209703 | etot = -16.1547278695933 -242000 ekin = 2.22634814860329 | erot = 2.33710119371497 | epot = -21.778295180705 | etot = -17.2148458383868 -243000 ekin = 1.53739989500925 | erot = 2.804422651144 | epot = -21.7210994015014 | etot = -17.3792768553481 -244000 ekin = 1.91594160283678 | erot = 2.43897673315061 | epot = -21.6239948430905 | etot = -17.2690765071031 -245000 ekin = 1.9573212108497 | erot = 2.60792757585164 | epot = -21.4969890421964 | etot = -16.931740255495 -246000 ekin = 2.07155268659352 | erot = 2.40712847472271 | epot = -21.4555802858827 | etot = -16.9768991245664 -247000 ekin = 1.55687592357629 | erot = 2.27937051296287 | epot = -21.415801560854 | etot = -17.5795551243148 -248000 ekin = 1.83815644169539 | erot = 2.56757546633135 | epot = -21.4396063392852 | etot = -17.0338744312585 -249000 ekin = 1.79880701831597 | erot = 2.0439839568354 | epot = -21.5116552123395 | etot = -17.6688642371882 -250000 ekin = 1.6819474109243 | erot = 3.39458382990459 | epot = -21.5432862054069 | etot = -16.466754964578 -251000 ekin = 2.13148829031636 | erot = 3.25959517865089 | epot = -21.5335137503413 | etot = -16.142430281374 -252000 ekin = 2.05395839402013 | erot = 2.53819950912971 | epot = -21.5603119938518 | etot = -16.9681540907019 -253000 ekin = 1.65837982841157 | erot = 3.21084156386521 | epot = -21.5856483774528 | etot = -16.716426985176 -254000 ekin = 2.32607189562296 | erot = 3.10904441141191 | epot = -21.5835562113995 | etot = -16.1484399043647 -255000 ekin = 2.50516183463011 | erot = 2.76806754476897 | epot = -21.5622650070292 | etot = -16.2890356276301 -256000 ekin = 1.97348594928106 | erot = 2.62554900973971 | epot = -21.5549569513865 | etot = -16.9559219923657 -257000 ekin = 2.23010268129159 | erot = 3.26394503338319 | epot = -21.5756937773404 | etot = -16.0816460626656 -258000 ekin = 2.0447966409083 | erot = 1.84671550533958 | epot = -21.6926265414806 | etot = -17.8011143952327 -259000 ekin = 2.87403716266236 | erot = 2.7890686554313 | epot = -21.799948240906 | etot = -16.1368424228124 -260000 ekin = 2.90780294403218 | erot = 2.19263097772001 | epot = -21.8560884935551 | etot = -16.7556545718029 -261000 ekin = 2.76828016335186 | erot = 2.34066383431491 | epot = -21.904753347489 | etot = -16.7958093498223 -262000 ekin = 3.52268021990509 | erot = 1.77075610541266 | epot = -21.923252751046 | etot = -16.6298164257282 -263000 ekin = 3.08420493567484 | erot = 2.42539400967894 | epot = -21.8573813915989 | etot = -16.3477824462451 -264000 ekin = 2.24745015945595 | erot = 2.03541588430139 | epot = -21.8692313889178 | etot = -17.5863653451605 -265000 ekin = 1.92522220276231 | erot = 2.5003676829468 | epot = -21.7418152763709 | etot = -17.3162253906618 -266000 ekin = 2.39641107663208 | erot = 3.25288398956727 | epot = -21.6961161037834 | etot = -16.046821037584 -267000 ekin = 1.71111784450077 | erot = 2.23671058890166 | epot = -21.6618183077995 | etot = -17.7139898743971 -268000 ekin = 2.10089423119538 | erot = 3.22434301936133 | epot = -21.6199098144813 | etot = -16.2946725639246 -269000 ekin = 1.9625053447265 | erot = 2.78709438989466 | epot = -21.512378343547 | etot = -16.7627786089258 -270000 ekin = 2.11347862898579 | erot = 2.66955708081142 | epot = -21.4131997021519 | etot = -16.6301639923547 -271000 ekin = 2.18755627878071 | erot = 3.10635949745237 | epot = -21.231195119641 | etot = -15.9372793434079 -272000 ekin = 2.53142755489725 | erot = 2.28018838604503 | epot = -21.0716416692008 | etot = -16.2600257282585 -273000 ekin = 1.9364743445402 | erot = 1.99261296885892 | epot = -21.007557675667 | etot = -17.0784703622679 -274000 ekin = 1.91013630831847 | erot = 2.2120127665723 | epot = -21.0477834541013 | etot = -16.9256343792105 -275000 ekin = 1.79273258693701 | erot = 3.10050032804429 | epot = -21.0858519409205 | etot = -16.1926190259392 -276000 ekin = 3.35719138398128 | erot = 2.41111345420191 | epot = -21.0304226706007 | etot = -15.2621178324176 -277000 ekin = 2.41774397151369 | erot = 1.50719443697989 | epot = -20.9759671563228 | etot = -17.0510287478292 -278000 ekin = 2.53951758510302 | erot = 2.14756601555722 | epot = -20.9653070148297 | etot = -16.2782234141694 -279000 ekin = 1.90856122527452 | erot = 2.38982437581387 | epot = -20.9745429336076 | etot = -16.6761573325192 -280000 ekin = 2.37131544290542 | erot = 3.59489996493466 | epot = -20.85613421052 | etot = -14.8899188026799 -281000 ekin = 1.76889591811704 | erot = 1.7951894912658 | epot = -20.9289254822807 | etot = -17.3648400728979 -282000 ekin = 2.27070827347114 | erot = 3.05009551199377 | epot = -20.8916515658568 | etot = -15.5708477803919 -283000 ekin = 2.18685960365006 | erot = 2.20812220616949 | epot = -20.8474969045899 | etot = -16.4525150947704 -284000 ekin = 1.91940159973892 | erot = 2.20890146173499 | epot = -20.8751887573221 | etot = -16.7468856958482 -285000 ekin = 3.15509933694634 | erot = 1.80738796351619 | epot = -21.0554892608396 | etot = -16.0930019603771 -286000 ekin = 3.87415003559708 | erot = 1.83530883692693 | epot = -21.2366462656484 | etot = -15.5271873931244 -287000 ekin = 3.65191681280166 | erot = 2.913547855761 | epot = -21.3085830740657 | etot = -14.7431184055031 -288000 ekin = 3.25566521528532 | erot = 1.61409275051713 | epot = -21.3016538192157 | etot = -16.4318958534132 -289000 ekin = 2.57277357969492 | erot = 2.7865509468974 | epot = -21.2753452951968 | etot = -15.9160207686044 -290000 ekin = 2.70842209282674 | erot = 2.41918512811132 | epot = -21.2877903800065 | etot = -16.1601831590685 -291000 ekin = 2.06014704473036 | erot = 2.36104758138505 | epot = -21.2845199368975 | etot = -16.8633253107821 -292000 ekin = 2.28556270655109 | erot = 2.04929815389926 | epot = -21.3435089189608 | etot = -17.0086480585104 -293000 ekin = 2.24999256733429 | erot = 2.35234276421049 | epot = -21.4532864362272 | etot = -16.8509511046824 -294000 ekin = 2.93128079968628 | erot = 2.88901294012339 | epot = -21.5344832077337 | etot = -15.7141894679241 -295000 ekin = 2.66786158124138 | erot = 2.29144551421467 | epot = -21.6972562684637 | etot = -16.7379491730076 -296000 ekin = 2.20703931624838 | erot = 2.91798090137806 | epot = -21.7499994740518 | etot = -16.6249792564254 -297000 ekin = 2.17711857895463 | erot = 3.3139407196584 | epot = -21.7438418246471 | etot = -16.2527825260341 -298000 ekin = 2.91263821701566 | erot = 2.35687557807243 | epot = -21.7003108484957 | etot = -16.4307970534076 -299000 ekin = 3.16765240032233 | erot = 2.23927360570976 | epot = -21.8111744518828 | etot = -16.4042484458507 -300000 ekin = 3.29571242152463 | erot = 1.38932168050636 | epot = -21.8854995787115 | etot = -17.2004654766805 -301000 ekin = 2.38336849338668 | erot = 3.30873138065989 | epot = -21.9040100279112 | etot = -16.2119101538647 -302000 ekin = 2.92546415072637 | erot = 3.247691767578 | epot = -21.8700812142841 | etot = -15.6969252959798 -303000 ekin = 2.4103373416559 | erot = 2.62018947425678 | epot = -21.8591741279587 | etot = -16.828647312046 -304000 ekin = 2.22974120288231 | erot = 2.69525972032883 | epot = -21.7977946057185 | etot = -16.8727936825074 -305000 ekin = 2.37900884029014 | erot = 2.39016080950149 | epot = -21.7722637572341 | etot = -17.0030941074424 -306000 ekin = 1.9446171443063 | erot = 2.89927908625624 | epot = -21.772518921465 | etot = -16.9286226909024 -307000 ekin = 2.51296678773709 | erot = 2.07871985749639 | epot = -21.7145354205816 | etot = -17.1228487753482 -308000 ekin = 2.81300442192371 | erot = 2.63068774502107 | epot = -21.7059595575782 | etot = -16.2622673906334 -309000 ekin = 2.33295752921531 | erot = 2.12114847477695 | epot = -21.6789859227475 | etot = -17.2248799187552 -310000 ekin = 2.52283407385729 | erot = 3.21577684610766 | epot = -21.6977338722704 | etot = -15.9591229523054 -311000 ekin = 2.34905401714491 | erot = 3.03961744974846 | epot = -21.7112095513776 | etot = -16.3225380844842 -312000 ekin = 1.82668239636477 | erot = 3.25882975871633 | epot = -21.5839087054203 | etot = -16.4983965503392 -313000 ekin = 1.63596397844578 | erot = 2.08106491982899 | epot = -21.6088054377576 | etot = -17.8917765394829 -314000 ekin = 2.27268061655198 | erot = 2.56861774872119 | epot = -21.622333325343 | etot = -16.7810349600698 -315000 ekin = 2.53123691731374 | erot = 2.1324731770604 | epot = -21.7018350864597 | etot = -17.0381249920856 -316000 ekin = 1.99511026234591 | erot = 1.80085053236165 | epot = -21.7165753862862 | etot = -17.9206145915787 -317000 ekin = 2.11342130166581 | erot = 2.00931752224566 | epot = -21.7049091699378 | etot = -17.5821703460263 -318000 ekin = 2.29657040201996 | erot = 1.9218952520588 | epot = -21.6732020643863 | etot = -17.4547364103076 -319000 ekin = 1.98100978177984 | erot = 1.68241530251755 | epot = -21.5700337503682 | etot = -17.9066086660708 -320000 ekin = 2.46277902525288 | erot = 3.0707129249839 | epot = -21.5118277867106 | etot = -15.9783358364738 -321000 ekin = 1.8533722862421 | erot = 2.67441728470359 | epot = -21.5413634192757 | etot = -17.01357384833 -322000 ekin = 1.94543884879318 | erot = 3.3613066315754 | epot = -21.4649757180038 | etot = -16.1582302376352 -323000 ekin = 1.92582236335168 | erot = 2.08582462630249 | epot = -21.5020070864549 | etot = -17.4903600968007 -324000 ekin = 2.21385975174577 | erot = 2.45972054558752 | epot = -21.6040339423077 | etot = -16.9304536449744 -325000 ekin = 2.71973574551436 | erot = 2.37172075216282 | epot = -21.7154750081878 | etot = -16.6240185105106 -326000 ekin = 1.88834012476607 | erot = 1.92160793718507 | epot = -21.7697066104337 | etot = -17.9597585484825 -327000 ekin = 3.03100650626309 | erot = 1.66914039489952 | epot = -21.8474776692767 | etot = -17.1473307681141 -328000 ekin = 2.74123304387623 | erot = 1.9170666048058 | epot = -21.8856206551572 | etot = -17.2273210064752 -329000 ekin = 2.94158338898171 | erot = 3.13997083102765 | epot = -21.9406516192959 | etot = -15.8590973992865 -330000 ekin = 2.91669398329971 | erot = 2.01301123001111 | epot = -21.9369752911326 | etot = -17.0072700778218 -331000 ekin = 2.28417665381006 | erot = 2.04960167200569 | epot = -21.927160006304 | etot = -17.5933816804883 -332000 ekin = 2.4148148688836 | erot = 3.18178691603942 | epot = -21.9797962539673 | etot = -16.3831944690443 -333000 ekin = 2.45630818257634 | erot = 2.70954264697347 | epot = -22.0834375892948 | etot = -16.917586759745 -334000 ekin = 2.37347521855933 | erot = 2.99534828037212 | epot = -22.119902754337 | etot = -16.7510792554055 -335000 ekin = 2.11274250313861 | erot = 3.56585847378427 | epot = -22.1620352555629 | etot = -16.48343427864 -336000 ekin = 2.63429420241716 | erot = 2.12841745309053 | epot = -22.1384285356293 | etot = -17.3757168801216 -337000 ekin = 2.74014146566976 | erot = 2.73588205536329 | epot = -22.1194416289215 | etot = -16.6434181078884 -338000 ekin = 1.84480508690214 | erot = 2.23455733552335 | epot = -22.1965093971539 | etot = -18.1171469747284 -339000 ekin = 1.56183988387053 | erot = 2.489100411134 | epot = -22.2396203002948 | etot = -18.1886800052903 -340000 ekin = 1.46409027371678 | erot = 4.0512372950447 | epot = -22.1584645354502 | etot = -16.6431369666887 -341000 ekin = 1.68589245970878 | erot = 2.79353148184118 | epot = -22.1393063295445 | etot = -17.6598823879945 -342000 ekin = 1.9632055547669 | erot = 2.74455536956775 | epot = -22.2008946996018 | etot = -17.4931337752671 -343000 ekin = 2.66782090058793 | erot = 3.18156117072004 | epot = -22.2922370675599 | etot = -16.4428549962519 -344000 ekin = 1.78878469299216 | erot = 2.18063379585249 | epot = -22.3229742728833 | etot = -18.3535557840387 -345000 ekin = 1.540972096623 | erot = 1.85836807653953 | epot = -22.3669594635967 | etot = -18.9676192904341 -346000 ekin = 1.69306131915114 | erot = 1.80797582028411 | epot = -22.3312791976866 | etot = -18.8302420582514 -347000 ekin = 1.37617258934979 | erot = 2.61616357123582 | epot = -22.3534264320593 | etot = -18.3610902714737 -348000 ekin = 2.13829045790164 | erot = 2.85908731375532 | epot = -22.3464198630052 | etot = -17.3490420913483 -349000 ekin = 1.82945196641201 | erot = 1.97678849263654 | epot = -22.3619223728943 | etot = -18.5556819138458 -350000 ekin = 1.78944470920989 | erot = 2.50950790539659 | epot = -22.3467767277336 | etot = -18.0478241131271 -351000 ekin = 1.68749587286921 | erot = 2.81742906170281 | epot = -22.4171372510498 | etot = -17.9122123164778 -352000 ekin = 2.77021178817643 | erot = 2.15256178979697 | epot = -22.5877268787862 | etot = -17.6649533008128 -353000 ekin = 3.5651579503159 | erot = 1.46627940614144 | epot = -22.6396840781933 | etot = -17.608246721736 -354000 ekin = 3.44763260550689 | erot = 2.25092776011915 | epot = -22.5553143373262 | etot = -16.8567539717001 -355000 ekin = 2.03402845200418 | erot = 2.90906782343746 | epot = -22.5137132330461 | etot = -17.5706169576044 -356000 ekin = 2.10644486273696 | erot = 3.31938387624324 | epot = -22.5442634045104 | etot = -17.1184346655302 -357000 ekin = 2.76535001946383 | erot = 2.50873330135166 | epot = -22.52215971412 | etot = -17.2480763933045 -358000 ekin = 2.53751054023787 | erot = 2.26477084741189 | epot = -22.5103746530379 | etot = -17.7080932653881 -359000 ekin = 3.23570364771486 | erot = 2.52813698122051 | epot = -22.6019986378314 | etot = -16.838158008896 -360000 ekin = 2.59175576606819 | erot = 1.97223576668381 | epot = -22.6470028729806 | etot = -18.0830113402286 -361000 ekin = 2.61182361704566 | erot = 2.50385714239847 | epot = -22.6927829246934 | etot = -17.5771021652493 -362000 ekin = 2.38475515872101 | erot = 3.84233912950958 | epot = -22.6454854809905 | etot = -16.4183911927599 -363000 ekin = 2.88487115582968 | erot = 1.98709532428838 | epot = -22.5316518293815 | etot = -17.6596853492635 -364000 ekin = 2.24456282663807 | erot = 1.87857741688963 | epot = -22.4065988337859 | etot = -18.2834585902582 -365000 ekin = 2.04295690198209 | erot = 2.81008642631349 | epot = -22.2314366274422 | etot = -17.3783932991466 -366000 ekin = 2.266544192376 | erot = 1.95642386899595 | epot = -22.1933765521819 | etot = -17.97040849081 -367000 ekin = 2.81580114465084 | erot = 2.51878026336671 | epot = -22.2503978612043 | etot = -16.9158164531867 -368000 ekin = 2.81616947616975 | erot = 2.18673959088794 | epot = -22.3700662776457 | etot = -17.367157210588 -369000 ekin = 2.31685128708704 | erot = 2.8485166214536 | epot = -22.4347113127671 | etot = -17.2693434042264 -370000 ekin = 2.66633369096824 | erot = 2.10373843245294 | epot = -22.5097473869516 | etot = -17.7396752635304 -371000 ekin = 2.19554700980946 | erot = 3.61136788339347 | epot = -22.5751109079912 | etot = -16.7681960147883 -372000 ekin = 1.77355024694411 | erot = 3.42422008956619 | epot = -22.6682235461143 | etot = -17.470453209604 -373000 ekin = 2.14882393689494 | erot = 2.79102164241389 | epot = -22.7183823639386 | etot = -17.7785367846297 -374000 ekin = 2.69471790401649 | erot = 3.57888941010137 | epot = -22.8644350080836 | etot = -16.5908276939657 -375000 ekin = 2.40588229328688 | erot = 2.98559431132055 | epot = -22.9231560989464 | etot = -17.5316794943389 -376000 ekin = 3.36525975858234 | erot = 3.24749522030667 | epot = -22.9448546765658 | etot = -16.3320996976767 -377000 ekin = 3.1898535090454 | erot = 2.65440981370779 | epot = -22.8890189773608 | etot = -17.0447556546076 -378000 ekin = 1.54661929765086 | erot = 2.66304115784623 | epot = -22.8894135140088 | etot = -18.6797530585117 -379000 ekin = 1.93848939303329 | erot = 2.54534330055222 | epot = -22.9081180555037 | etot = -18.4242853619182 -380000 ekin = 2.66258042260528 | erot = 2.88895789126712 | epot = -22.9376621442708 | etot = -17.3861238303984 -381000 ekin = 2.95374671041029 | erot = 2.1769850563328 | epot = -22.9816080577256 | etot = -17.8508762909825 -382000 ekin = 2.58850292280408 | erot = 2.01885613358327 | epot = -22.9279053853416 | etot = -18.3205463289542 -383000 ekin = 2.01542491830335 | erot = 2.50444856286716 | epot = -22.9509700194999 | etot = -18.4310965383294 -384000 ekin = 2.10088918623931 | erot = 2.19861971638621 | epot = -22.9637245689725 | etot = -18.664215666347 -385000 ekin = 1.91381637067085 | erot = 1.63023926713733 | epot = -22.9798616984434 | etot = -19.4358060606352 -386000 ekin = 1.55997375471681 | erot = 1.35864886272388 | epot = -23.026401230456 | etot = -20.1077786130153 -387000 ekin = 2.21265030198491 | erot = 1.7501227932087 | epot = -23.0266356759123 | etot = -19.0638625807187 -388000 ekin = 1.98732621523102 | erot = 1.96003045102707 | epot = -22.9343684877508 | etot = -18.9870118214927 -389000 ekin = 2.5418388293764 | erot = 2.33933777400626 | epot = -22.9288764120935 | etot = -18.0476998087109 -390000 ekin = 2.07840415144685 | erot = 1.88714080084969 | epot = -22.8368099519711 | etot = -18.8712649996745 -391000 ekin = 1.85201287716429 | erot = 2.41309749069991 | epot = -22.8035614550317 | etot = -18.5384510871675 -392000 ekin = 2.19897450334475 | erot = 2.90002030847564 | epot = -22.8026053664846 | etot = -17.7036105546642 -393000 ekin = 2.15250422129825 | erot = 3.1954140871906 | epot = -22.8935871868038 | etot = -17.5456688783149 -394000 ekin = 1.99220043003136 | erot = 2.14720550675182 | epot = -22.8839525821639 | etot = -18.7445466453807 -395000 ekin = 2.03384825587122 | erot = 2.5026704188622 | epot = -22.9355340107645 | etot = -18.3990153360311 -396000 ekin = 2.14388612805494 | erot = 1.95887569078926 | epot = -23.0314147787906 | etot = -18.9286529599464 -397000 ekin = 2.39817268086959 | erot = 1.65198489715495 | epot = -23.1381610188687 | etot = -19.0880034408442 -398000 ekin = 3.5848529329223 | erot = 2.5137795193631 | epot = -23.2493671328086 | etot = -17.1507346805232 -399000 ekin = 2.65690410152896 | erot = 1.78815540583896 | epot = -23.3551071826471 | etot = -18.9100476752792 -400000 ekin = 2.5116972230557 | erot = 2.10904464709597 | epot = -23.4242760069967 | etot = -18.803534136845 -401000 ekin = 2.05111703519218 | erot = 2.15375363886755 | epot = -23.4796569613041 | etot = -19.2747862872443 -402000 ekin = 2.43372934314587 | erot = 2.11260100954187 | epot = -23.4682554876931 | etot = -18.9219251350053 -403000 ekin = 2.53598880596584 | erot = 2.81278076880176 | epot = -23.5378775828587 | etot = -18.1891080080911 -404000 ekin = 2.18194702425602 | erot = 2.63711249102604 | epot = -23.6244518702206 | etot = -18.8053923549385 -405000 ekin = 2.45121967393562 | erot = 2.40500763090291 | epot = -23.6357713162683 | etot = -18.7795440114298 -406000 ekin = 2.21958671378093 | erot = 2.24922226746756 | epot = -23.6553601287 | etot = -19.1865511474515 -407000 ekin = 1.98564574231222 | erot = 2.77863717556005 | epot = -23.5607032705187 | etot = -18.7964203526464 -408000 ekin = 2.57646591315375 | erot = 2.58095218000659 | epot = -23.4398366413677 | etot = -18.2824185482073 -409000 ekin = 2.36945583486912 | erot = 2.25935935813466 | epot = -23.3294611001761 | etot = -18.7006459071724 -410000 ekin = 2.02254604345491 | erot = 1.96483214055515 | epot = -23.3122760741247 | etot = -19.3248978901146 -411000 ekin = 1.87895167522371 | erot = 2.65152784802951 | epot = -23.2919254735047 | etot = -18.7614459502515 -412000 ekin = 1.99369299492691 | erot = 2.68971636909523 | epot = -23.2559513781021 | etot = -18.57254201408 -413000 ekin = 2.38900558877156 | erot = 2.64564764432049 | epot = -23.2013938450539 | etot = -18.1667406119618 -414000 ekin = 2.42764300748033 | erot = 1.75174590229272 | epot = -23.1266922276306 | etot = -18.9473033178576 -415000 ekin = 2.76414124953308 | erot = 2.44215852210494 | epot = -23.1817305186064 | etot = -17.9754307469683 -416000 ekin = 2.08280868301927 | erot = 2.76578542751831 | epot = -23.1905832299196 | etot = -18.341989119382 -417000 ekin = 1.99968890800012 | erot = 1.95787693284286 | epot = -23.194417716001 | etot = -19.236851875158 -418000 ekin = 2.38298881868294 | erot = 2.55898711987873 | epot = -23.1586352965619 | etot = -18.2166593580002 -419000 ekin = 2.9839633883085 | erot = 2.57065203496089 | epot = -23.0544780894577 | etot = -17.4998626661883 -420000 ekin = 2.60178854557762 | erot = 2.46052060802045 | epot = -22.9622762729971 | etot = -17.899967119399 -421000 ekin = 2.51720276737396 | erot = 1.77804167911051 | epot = -22.9515897224038 | etot = -18.6563452759193 -422000 ekin = 2.7320348139792 | erot = 1.67298118116889 | epot = -22.9404137463627 | etot = -18.5353977512146 -423000 ekin = 2.13282380031375 | erot = 2.54987675813572 | epot = -22.8157706530705 | etot = -18.133070094621 -424000 ekin = 1.90610672595356 | erot = 2.31894231724673 | epot = -22.7787002443962 | etot = -18.553651201196 -425000 ekin = 2.37366400687573 | erot = 1.95578603620107 | epot = -22.7873996262579 | etot = -18.4579495831811 -426000 ekin = 2.23502410344739 | erot = 2.60951465135819 | epot = -22.8069525247999 | etot = -17.9624137699943 -427000 ekin = 1.88572309905852 | erot = 2.12675775194484 | epot = -22.973782602072 | etot = -18.9613017510686 -428000 ekin = 1.93180562731872 | erot = 2.45432362930894 | epot = -23.1062681387344 | etot = -18.7201388821067 -429000 ekin = 1.72618205037519 | erot = 2.1638575670951 | epot = -23.1203764425356 | etot = -19.2303368250654 -430000 ekin = 2.31236502680075 | erot = 2.14057167953237 | epot = -23.127316365141 | etot = -18.6743796588079 -431000 ekin = 2.45859340033276 | erot = 2.41557475448707 | epot = -23.137683007962 | etot = -18.2635148531422 -432000 ekin = 2.80043339920945 | erot = 2.19140888866301 | epot = -23.1459051340744 | etot = -18.1540628462019 -433000 ekin = 2.2038223816989 | erot = 1.62239062651454 | epot = -23.1902054552061 | etot = -19.3639924469927 -434000 ekin = 2.59117398719482 | erot = 2.35262979682601 | epot = -23.2174180769097 | etot = -18.2736142928889 -435000 ekin = 2.29283868462832 | erot = 2.54026007379789 | epot = -23.1968654207439 | etot = -18.3637666623176 -436000 ekin = 2.43256920688117 | erot = 2.74968424233253 | epot = -23.2466230085986 | etot = -18.0643695593849 -437000 ekin = 1.64425125112848 | erot = 3.23329270267647 | epot = -23.2380191669749 | etot = -18.3604752131699 -438000 ekin = 1.56124620606823 | erot = 2.60252333491232 | epot = -23.1341667906033 | etot = -18.9703972496228 -439000 ekin = 2.30501653948793 | erot = 1.93890022921162 | epot = -23.14170715719 | etot = -18.8977903884904 -440000 ekin = 2.52023257151789 | erot = 3.04669715760005 | epot = -23.2021590525686 | etot = -17.6352293234507 -441000 ekin = 2.79903748157629 | erot = 2.54578114158762 | epot = -23.1760357267403 | etot = -17.8312171035764 -442000 ekin = 2.93503932875119 | erot = 2.87674150367343 | epot = -23.1192988997858 | etot = -17.3075180673612 -443000 ekin = 1.96853850230447 | erot = 1.76444304280728 | epot = -23.0474504745021 | etot = -19.3144689293904 -444000 ekin = 2.00740903163919 | erot = 2.25338146232896 | epot = -22.9768126386128 | etot = -18.7160221446446 -445000 ekin = 2.22543241532629 | erot = 2.06325853122729 | epot = -22.8128736901554 | etot = -18.5241827436018 -446000 ekin = 2.44497213168066 | erot = 2.37296472072563 | epot = -22.7182187420116 | etot = -17.9002818896053 -447000 ekin = 2.27682912672612 | erot = 2.40590062157627 | epot = -22.73821768508 | etot = -18.0554879367776 -448000 ekin = 2.17717815648414 | erot = 1.94002353369628 | epot = -22.8515885285926 | etot = -18.7343868384122 -449000 ekin = 2.21957974285234 | erot = 2.34288028472299 | epot = -22.9413256171992 | etot = -18.3788655896239 -450000 ekin = 2.75054329798646 | erot = 1.97942707751151 | epot = -22.8960066852305 | etot = -18.1660363097325 -451000 ekin = 2.21127283509867 | erot = 2.13383865709095 | epot = -22.93012845553 | etot = -18.5850169633403 -452000 ekin = 2.54342208027875 | erot = 2.35725031977164 | epot = -22.9678192920236 | etot = -18.0671468919732 -453000 ekin = 2.22826691368246 | erot = 1.78505555998555 | epot = -22.9525856519538 | etot = -18.9392631782858 -454000 ekin = 2.43963081757063 | erot = 2.59545869820689 | epot = -22.8816014548474 | etot = -17.8465119390699 -455000 ekin = 2.04579285921012 | erot = 2.79600798010941 | epot = -22.6671256943706 | etot = -17.8253248550511 -456000 ekin = 2.02054568037702 | erot = 2.5142933737518 | epot = -22.4807651427491 | etot = -17.9459260886202 -457000 ekin = 2.62427297855768 | erot = 2.43881475758852 | epot = -22.3628471473124 | etot = -17.2997594111662 -458000 ekin = 2.00982157063058 | erot = 1.99237218757745 | epot = -22.2563036448067 | etot = -18.2541098865987 -459000 ekin = 1.75248702434071 | erot = 2.49686008961238 | epot = -22.2467888503062 | etot = -17.9974417363531 -460000 ekin = 1.91910131837566 | erot = 2.07619395094217 | epot = -22.2400567481829 | etot = -18.2447614788651 -461000 ekin = 1.56844353839394 | erot = 1.28973659789019 | epot = -22.2093526564538 | etot = -19.3511725201697 -462000 ekin = 2.45174884293064 | erot = 1.36031689293857 | epot = -22.3089787954009 | etot = -18.4969130595317 -463000 ekin = 2.64349839520108 | erot = 2.07831354185085 | epot = -22.4300376076151 | etot = -17.7082256705631 -464000 ekin = 2.67299819724031 | erot = 3.73615881795558 | epot = -22.554470130186 | etot = -16.1453131149901 -465000 ekin = 1.95390361110071 | erot = 2.23920710641231 | epot = -22.7384686297881 | etot = -18.545357912275 -466000 ekin = 2.13348556167989 | erot = 2.96280610170109 | epot = -22.8443072066537 | etot = -17.7480155432727 -467000 ekin = 2.46613760277875 | erot = 2.11616591175904 | epot = -23.0265043956358 | etot = -18.444200881098 -468000 ekin = 1.99036864211387 | erot = 1.62858187482038 | epot = -23.0961237334908 | etot = -19.4771732165565 -469000 ekin = 2.49659836745282 | erot = 2.63661728128629 | epot = -23.1411267023576 | etot = -18.0079110536185 -470000 ekin = 2.92199371715687 | erot = 3.21712399422296 | epot = -23.1457817109815 | etot = -17.0066639996017 -471000 ekin = 2.36477645073574 | erot = 1.72314859686431 | epot = -23.1045733261495 | etot = -19.0166482785494 -472000 ekin = 2.18519498855062 | erot = 2.00240720258206 | epot = -23.072627104452 | etot = -18.8850249133193 -473000 ekin = 2.3714321613692 | erot = 2.86124663404655 | epot = -23.0328429128019 | etot = -17.8001641173862 -474000 ekin = 2.1857949588469 | erot = 2.60051446256873 | epot = -22.9136735669303 | etot = -18.1273641455147 -475000 ekin = 2.39661135768768 | erot = 2.01358694537797 | epot = -22.813046501162 | etot = -18.4028481980963 -476000 ekin = 2.10676579065005 | erot = 2.60327856915634 | epot = -22.8119267991277 | etot = -18.1018824393213 -477000 ekin = 2.53295314095718 | erot = 3.55510942450984 | epot = -22.7955031957515 | etot = -16.7074406302845 -478000 ekin = 2.40630114318287 | erot = 2.73236241457618 | epot = -22.7034337758127 | etot = -17.5647702180536 -479000 ekin = 1.27745698905519 | erot = 2.99245403250463 | epot = -22.6605920931777 | etot = -18.3906810716179 -480000 ekin = 1.82390564518045 | erot = 2.13920354248295 | epot = -22.6299626931083 | etot = -18.6668535054449 -481000 ekin = 2.3880478628611 | erot = 3.18399864702822 | epot = -22.6553769169915 | etot = -17.0833304071022 -482000 ekin = 3.20116727691415 | erot = 2.41976760575225 | epot = -22.6125762236254 | etot = -16.991641340959 -483000 ekin = 3.03846588981692 | erot = 2.48627946336888 | epot = -22.5774232520165 | etot = -17.0526778988307 -484000 ekin = 2.70181776439228 | erot = 2.52677846233176 | epot = -22.6070502809988 | etot = -17.3784540542748 -485000 ekin = 3.27224317472663 | erot = 2.42431335826243 | epot = -22.5997277235211 | etot = -16.9031711905321 -486000 ekin = 1.96596043103987 | erot = 1.75891125021975 | epot = -22.642547970919 | etot = -18.9176762896594 -487000 ekin = 2.6234378417876 | erot = 2.50755895035553 | epot = -22.7339556642929 | etot = -17.6029588721497 -488000 ekin = 1.75208074499658 | erot = 2.6448687233026 | epot = -22.7917400975639 | etot = -18.3947906292648 -489000 ekin = 2.08733298303259 | erot = 2.9523180967106 | epot = -22.881879447047 | etot = -17.8422283673038 -490000 ekin = 2.30760030156363 | erot = 2.33161319100248 | epot = -22.8847649865187 | etot = -18.2455514939526 -491000 ekin = 2.48196214295004 | erot = 2.59523958504393 | epot = -22.8776771178079 | etot = -17.800475389814 -492000 ekin = 3.28209206383218 | erot = 2.1852502939697 | epot = -22.8577625078557 | etot = -17.3904201500538 -493000 ekin = 3.37967323337949 | erot = 2.35355143859173 | epot = -22.8047552632571 | etot = -17.0715305912858 -494000 ekin = 3.57464120696614 | erot = 2.24853455202993 | epot = -22.8042956353342 | etot = -16.9811198763381 -495000 ekin = 2.5052992174061 | erot = 2.15850924694968 | epot = -22.7996067752132 | etot = -18.1357983108574 -496000 ekin = 1.95429188426678 | erot = 3.5825937389492 | epot = -22.837298805698 | etot = -17.3004131824821 -497000 ekin = 2.22186292996358 | erot = 2.46502235984734 | epot = -22.8432554612651 | etot = -18.1563701714542 -498000 ekin = 1.72648192614392 | erot = 2.39641281876546 | epot = -22.7792810810776 | etot = -18.6563863361682 -499000 ekin = 2.44591165293457 | erot = 2.82720242160824 | epot = -22.7953427712295 | etot = -17.5222286966867 -500000 ekin = 2.7851302139546 | erot = 2.23270136622152 | epot = -22.8991185931508 | etot = -17.8812870129746 -501000 ekin = 2.99439211318652 | erot = 1.97783069072832 | epot = -22.9279475016441 | etot = -17.9557246977292 -502000 ekin = 2.9862206030979 | erot = 1.79973926744011 | epot = -22.956155459855 | etot = -18.170195589317 -503000 ekin = 2.51500932637374 | erot = 2.88863666961797 | epot = -22.9858023469845 | etot = -17.5821563509928 -504000 ekin = 2.84387999289216 | erot = 2.69340549636984 | epot = -22.9170131486245 | etot = -17.3797276593625 -505000 ekin = 2.95569075243612 | erot = 2.602585876956 | epot = -22.9907249028698 | etot = -17.4324482734777 -506000 ekin = 2.19812159740513 | erot = 1.96718410179931 | epot = -23.0318373952185 | etot = -18.8665316960141 -507000 ekin = 2.26250501037088 | erot = 2.70461320689487 | epot = -22.9974394720575 | etot = -18.0303212547917 -508000 ekin = 2.63634784309456 | erot = 2.05036585895923 | epot = -23.0090804345496 | etot = -18.3223667324958 -509000 ekin = 2.94151668821484 | erot = 2.91160221114196 | epot = -23.0621014211554 | etot = -17.2089825217986 -510000 ekin = 2.26258273420884 | erot = 2.8155823326395 | epot = -23.1767418648115 | etot = -18.0985767979631 -511000 ekin = 2.89871784417207 | erot = 2.15651428734314 | epot = -23.2992796007865 | etot = -18.2440474692713 -512000 ekin = 2.18241701331153 | erot = 2.32471024525139 | epot = -23.3744961479659 | etot = -18.867368889403 -513000 ekin = 1.69086971293502 | erot = 2.8783745660792 | epot = -23.3843289700052 | etot = -18.8150846909909 -514000 ekin = 1.72546832120935 | erot = 2.33325616873572 | epot = -23.3798363194193 | etot = -19.3211118294743 -515000 ekin = 1.99840202228396 | erot = 1.80255577214453 | epot = -23.3747953532199 | etot = -19.5738375587914 -516000 ekin = 3.02853898966319 | erot = 1.54004582498168 | epot = -23.3386782444955 | etot = -18.7700934298506 -517000 ekin = 2.46344499126943 | erot = 2.11388687673044 | epot = -23.3135548350045 | etot = -18.7362229670046 -518000 ekin = 2.0362169291028 | erot = 2.51796163147274 | epot = -23.2504637438686 | etot = -18.6962851832931 -519000 ekin = 1.58660977959654 | erot = 1.63211831489779 | epot = -23.2081782818072 | etot = -19.9894501873129 -520000 ekin = 2.16318611090781 | erot = 1.89658879288914 | epot = -23.2096974204855 | etot = -19.1499225166885 -521000 ekin = 1.97684804456375 | erot = 2.08731550434085 | epot = -23.2527315496486 | etot = -19.188568000744 -522000 ekin = 2.69827007409924 | erot = 2.19560826391663 | epot = -23.3133573112007 | etot = -18.4194789731848 -523000 ekin = 2.2478363305578 | erot = 1.67442261891177 | epot = -23.3604551637841 | etot = -19.4381962143146 -524000 ekin = 2.34895041229461 | erot = 2.10078601700867 | epot = -23.381233923661 | etot = -18.9314974943577 -525000 ekin = 2.13155817393156 | erot = 2.07239357304026 | epot = -23.4395046885398 | etot = -19.235552941568 -526000 ekin = 2.50234900291801 | erot = 2.25431525777582 | epot = -23.4988198653879 | etot = -18.7421556046941 -527000 ekin = 3.03511403104629 | erot = 1.80504692374136 | epot = -23.5562539149297 | etot = -18.7160929601421 -528000 ekin = 2.56074044727573 | erot = 2.54331285469023 | epot = -23.5735936308822 | etot = -18.4695403289162 -529000 ekin = 2.37500349152887 | erot = 1.93006279746846 | epot = -23.5580125050353 | etot = -19.252946216038 -530000 ekin = 3.34194424343389 | erot = 3.41373524710891 | epot = -23.4507267657596 | etot = -16.6950472752168 -531000 ekin = 2.42341072166937 | erot = 2.35978455298084 | epot = -23.1501712562452 | etot = -18.366975981595 -532000 ekin = 2.58886764526949 | erot = 1.86996947608086 | epot = -23.1663546344342 | etot = -18.7075175130839 -533000 ekin = 2.18022742299593 | erot = 2.16045486833456 | epot = -23.380637574335 | etot = -19.0399552830045 -534000 ekin = 2.34791679374047 | erot = 2.03855517230123 | epot = -23.463831563993 | etot = -19.0773595979513 -535000 ekin = 2.37817813408508 | erot = 2.07397219148902 | epot = -23.4832900392636 | etot = -19.0311397136895 -536000 ekin = 2.46210672665338 | erot = 1.8947790016655 | epot = -23.4672059982835 | etot = -19.1103202699646 -537000 ekin = 1.71186030024847 | erot = 2.1344462698512 | epot = -23.5555571897054 | etot = -19.7092506196057 -538000 ekin = 2.16671541009104 | erot = 2.76559932728314 | epot = -23.6609154290595 | etot = -18.7286006916853 -539000 ekin = 2.16621132370208 | erot = 2.29104148484627 | epot = -23.7377569804062 | etot = -19.2805041718579 -540000 ekin = 2.37610335621453 | erot = 1.63780764528448 | epot = -23.7325177726622 | etot = -19.7186067711632 -541000 ekin = 2.61201541528826 | erot = 2.52498155703037 | epot = -23.6623419839272 | etot = -18.5253450116085 -542000 ekin = 2.72898292667725 | erot = 2.10989431729706 | epot = -23.7000798212983 | etot = -18.861202577324 -543000 ekin = 2.72070152721044 | erot = 1.85641764017256 | epot = -23.6069628280622 | etot = -19.0298436606792 -544000 ekin = 2.11779438939827 | erot = 1.50576740930398 | epot = -23.5826778503359 | etot = -19.9591160516337 -545000 ekin = 1.70778076743634 | erot = 2.56995673058895 | epot = -23.583343914622 | etot = -19.3056064165967 -546000 ekin = 2.3805758278215 | erot = 1.86648142267507 | epot = -23.6114100683877 | etot = -19.3643528178911 -547000 ekin = 2.45245186799104 | erot = 2.45758854207408 | epot = -23.6611856045782 | etot = -18.7511451945131 -548000 ekin = 2.39042546399151 | erot = 2.39603897463391 | epot = -23.6735607421256 | etot = -18.8870963035002 -549000 ekin = 2.59234094316699 | erot = 2.03286284306236 | epot = -23.6646331709071 | etot = -19.0394293846778 -550000 ekin = 1.99320521419403 | erot = 1.84894458030441 | epot = -23.6669378249973 | etot = -19.8247880304988 -551000 ekin = 2.44898809443739 | erot = 2.0219242208942 | epot = -23.6235443659669 | etot = -19.1526320506353 -552000 ekin = 2.69502802037877 | erot = 1.40870700355959 | epot = -23.4610294466586 | etot = -19.3572944227202 -553000 ekin = 1.76133393557171 | erot = 2.61023484195893 | epot = -23.254624102607 | etot = -18.8830553250764 -554000 ekin = 2.30411800065654 | erot = 2.33064249173903 | epot = -23.2181242479504 | etot = -18.5833637555548 -555000 ekin = 3.27047384641377 | erot = 1.6422371773255 | epot = -23.1973795659522 | etot = -18.2846685422129 -556000 ekin = 2.90314776795354 | erot = 2.59897046564306 | epot = -23.1460736374982 | etot = -17.6439554039016 -557000 ekin = 2.91673821282758 | erot = 3.16411852075219 | epot = -23.1459806883625 | etot = -17.0651239547827 -558000 ekin = 2.82902946234823 | erot = 2.71147602500681 | epot = -23.1195640745749 | etot = -17.5790585872199 -559000 ekin = 2.44501247164481 | erot = 3.2946921444891 | epot = -23.1638653139107 | etot = -17.4241606977768 -560000 ekin = 2.31903153876872 | erot = 2.34794389762528 | epot = -23.1221343768987 | etot = -18.4551589405047 -561000 ekin = 2.04778211145284 | erot = 2.88230317636058 | epot = -23.0254469759625 | etot = -18.0953616881491 -562000 ekin = 2.23097749779459 | erot = 3.71637560430596 | epot = -22.8954878936692 | etot = -16.9481347915687 -563000 ekin = 3.13589796296721 | erot = 2.30360204009239 | epot = -22.9672461823823 | etot = -17.5277461793227 -564000 ekin = 2.43468506100309 | erot = 2.37780089042927 | epot = -22.9400399192094 | etot = -18.127553967777 -565000 ekin = 2.74707381978168 | erot = 2.07635638038451 | epot = -22.9404100305402 | etot = -18.116979830374 -566000 ekin = 2.4222424655432 | erot = 2.23675573588529 | epot = -22.964317030412 | etot = -18.3053188289835 -567000 ekin = 2.66075150820169 | erot = 2.00813116398473 | epot = -23.0598382212572 | etot = -18.3909555490708 -568000 ekin = 3.04180913535304 | erot = 1.98452490185762 | epot = -23.1129541055894 | etot = -18.0866200683787 -569000 ekin = 3.57499094364799 | erot = 2.06992850387417 | epot = -23.117960007112 | etot = -17.4730405595898 -570000 ekin = 2.66020768003306 | erot = 2.34012507933247 | epot = -23.1339632056245 | etot = -18.133630446259 -571000 ekin = 1.94924082891001 | erot = 2.84220462440654 | epot = -23.0609933320748 | etot = -18.2695478787583 -572000 ekin = 2.41536650984725 | erot = 2.40871845587551 | epot = -23.0560879925718 | etot = -18.232003026849 -573000 ekin = 1.75696177901838 | erot = 2.31680084915611 | epot = -23.107424588529 | etot = -19.0336619603545 -574000 ekin = 2.1071071848933 | erot = 2.59270710144433 | epot = -23.1966129698341 | etot = -18.4967986834965 -575000 ekin = 2.37668274547159 | erot = 2.79832262601946 | epot = -23.2697902014998 | etot = -18.0947848300088 -576000 ekin = 2.17648663043414 | erot = 3.28534323951364 | epot = -23.3035961850707 | etot = -17.8417663151229 -577000 ekin = 2.48653402473871 | erot = 2.29382004189646 | epot = -23.3348256872303 | etot = -18.5544716205951 -578000 ekin = 2.63497646120015 | erot = 2.38541222697017 | epot = -23.3938829535157 | etot = -18.3734942653454 -579000 ekin = 2.68807604490538 | erot = 1.70832449354964 | epot = -23.3711370904455 | etot = -18.9747365519905 -580000 ekin = 2.35405412912148 | erot = 2.8553242408976 | epot = -23.3804498064804 | etot = -18.1710714364613 -581000 ekin = 2.45622900796811 | erot = 2.60461398742566 | epot = -23.3507481421638 | etot = -18.28990514677 -582000 ekin = 2.33821855888559 | erot = 3.20610340688907 | epot = -23.4193095100182 | etot = -17.8749875442436 -583000 ekin = 1.96183085357235 | erot = 2.81826367270291 | epot = -23.5872275727996 | etot = -18.8071330465243 -584000 ekin = 2.00096559581716 | erot = 1.71662185522173 | epot = -23.6766993596687 | etot = -19.9591119086298 -585000 ekin = 2.2650842350347 | erot = 2.08204874292297 | epot = -23.7234738719865 | etot = -19.3763408940288 -586000 ekin = 2.20207640113325 | erot = 1.96861811478536 | epot = -23.6859240119471 | etot = -19.5152294960285 -587000 ekin = 3.67938790357027 | erot = 1.82484412869377 | epot = -23.6634672548209 | etot = -18.1592352225569 -588000 ekin = 3.48089636122829 | erot = 2.30691916064612 | epot = -23.5643712718911 | etot = -17.7765557500167 -589000 ekin = 2.63030533099327 | erot = 2.9702466869305 | epot = -23.3767694123201 | etot = -17.7762173943963 -590000 ekin = 1.60813837628253 | erot = 2.03263132264272 | epot = -23.1946522249358 | etot = -19.5538825260106 -591000 ekin = 1.81653381805571 | erot = 1.75591263591366 | epot = -23.1302877005862 | etot = -19.5578412466168 -592000 ekin = 2.57247249135485 | erot = 2.59257155085885 | epot = -23.1533569826366 | etot = -17.9883129404229 -593000 ekin = 2.43678836763256 | erot = 1.78797409267748 | epot = -23.1035527853187 | etot = -18.8787903250087 -594000 ekin = 2.12126425466624 | erot = 2.16319102375819 | epot = -23.0537965790237 | etot = -18.7693413005993 -595000 ekin = 2.61494655403376 | erot = 2.04015446622256 | epot = -23.041588630948 | etot = -18.3864876106917 -596000 ekin = 2.58385979830463 | erot = 2.125984026295 | epot = -23.0987578414776 | etot = -18.388914016878 -597000 ekin = 3.0356528884646 | erot = 3.13920569000609 | epot = -23.0959220060406 | etot = -16.92106342757 -598000 ekin = 3.448018111133 | erot = 2.86438132305443 | epot = -23.1524961324829 | etot = -16.8400966982954 -599000 ekin = 2.14568317629689 | erot = 3.49762367929462 | epot = -23.1236320419091 | etot = -17.4803251863176 -600000 ekin = 2.20856388598401 | erot = 2.50873295237986 | epot = -23.1229244675557 | etot = -18.4056276291918 -601000 ekin = 2.82305805419651 | erot = 2.82785171484619 | epot = -23.093817009667 | etot = -17.4429072406243 -602000 ekin = 2.33756515640057 | erot = 2.3814563165261 | epot = -23.0592036595801 | etot = -18.3401821866535 -603000 ekin = 1.93163217766375 | erot = 1.95544716703194 | epot = -22.941151667404 | etot = -19.0540723227083 -604000 ekin = 2.67918576808855 | erot = 3.14415640026539 | epot = -22.9119901406973 | etot = -17.0886479723434 -605000 ekin = 2.72017891571417 | erot = 2.06410352610178 | epot = -22.9250944568005 | etot = -18.1408120149845 -606000 ekin = 2.99653903957879 | erot = 2.03201724640129 | epot = -22.8426486789921 | etot = -17.814092393012 -607000 ekin = 2.88290327274547 | erot = 2.37629823895312 | epot = -22.8265624505584 | etot = -17.5673609388598 -608000 ekin = 3.6564890765792 | erot = 2.46096427245297 | epot = -22.7637531347954 | etot = -16.6462997857633 -609000 ekin = 2.67772613172483 | erot = 2.28052588350936 | epot = -22.784032519386 | etot = -17.8257805041518 -610000 ekin = 2.96660977711584 | erot = 2.13935236193287 | epot = -22.7753012812081 | etot = -17.6693391421594 -611000 ekin = 3.84936812341098 | erot = 2.13515328821562 | epot = -22.7555358965927 | etot = -16.7710144849661 -612000 ekin = 2.85991416578252 | erot = 2.46799936153364 | epot = -22.6670923038619 | etot = -17.3391787765458 -613000 ekin = 2.93458428860956 | erot = 2.15612272200133 | epot = -22.6620509726505 | etot = -17.5713439620396 -614000 ekin = 2.80109550846435 | erot = 2.03413630963325 | epot = -22.735929073337 | etot = -17.9006972552394 -615000 ekin = 2.29275572188425 | erot = 2.37295436060996 | epot = -22.8265717932651 | etot = -18.1608617107709 -616000 ekin = 1.78880182339297 | erot = 2.46512387757483 | epot = -22.9181914142038 | etot = -18.664265713236 -617000 ekin = 2.58548247747108 | erot = 2.53734413400793 | epot = -22.9371325341202 | etot = -17.8143059226412 -618000 ekin = 2.31891017470357 | erot = 2.68587322473765 | epot = -22.8737927646705 | etot = -17.8690093652293 -619000 ekin = 1.95260275466613 | erot = 2.00546202293513 | epot = -22.8346556656307 | etot = -18.8765908880295 -620000 ekin = 2.9312355259843 | erot = 2.17154966265513 | epot = -22.9093263040915 | etot = -17.806541115452 -621000 ekin = 2.92251791603671 | erot = 1.69365790820559 | epot = -22.9491849521548 | etot = -18.3330091279125 -622000 ekin = 2.04583493083921 | erot = 2.52347309118728 | epot = -22.8885087146283 | etot = -18.3192006926018 -623000 ekin = 1.97949309574552 | erot = 3.07796024634624 | epot = -22.899088756596 | etot = -17.8416354145043 -624000 ekin = 2.09648243468335 | erot = 2.65430331108241 | epot = -22.914733999871 | etot = -18.1639482541052 -625000 ekin = 2.53179488470072 | erot = 2.36095144458489 | epot = -22.9722766139489 | etot = -18.0795302846633 -626000 ekin = 2.71471201325311 | erot = 2.038002303651 | epot = -23.0006194176227 | etot = -18.2479051007186 -627000 ekin = 2.22374294193216 | erot = 2.35282114621755 | epot = -22.9588355159151 | etot = -18.3822714277654 -628000 ekin = 2.28003968408293 | erot = 2.28859673286464 | epot = -22.8537881524811 | etot = -18.2851517355335 -629000 ekin = 2.52123014813329 | erot = 1.89624895610832 | epot = -22.7908976494591 | etot = -18.3734185452175 -630000 ekin = 3.09551469183927 | erot = 2.51634259883875 | epot = -22.7156574639271 | etot = -17.1038001732491 -631000 ekin = 2.38491234780997 | erot = 3.31746706623938 | epot = -22.7274824388449 | etot = -17.0251030247955 -632000 ekin = 2.58509546960735 | erot = 2.52764681234154 | epot = -22.6801845001954 | etot = -17.5674422182465 -633000 ekin = 2.43450196234921 | erot = 1.9074646477535 | epot = -22.6545806388637 | etot = -18.312614028761 -634000 ekin = 2.22577935817066 | erot = 2.00781737526926 | epot = -22.5723806994747 | etot = -18.3387839660348 -635000 ekin = 2.21833116743445 | erot = 1.98256884900851 | epot = -22.5422908112103 | etot = -18.3413907947673 -636000 ekin = 2.25207449335774 | erot = 2.77890466668274 | epot = -22.5736742647701 | etot = -17.5426951047296 -637000 ekin = 1.94359576469155 | erot = 2.6121109986752 | epot = -22.6035657643129 | etot = -18.0478590009461 -638000 ekin = 2.53947002676468 | erot = 3.14006412371943 | epot = -22.5826147275244 | etot = -16.9030805770402 -639000 ekin = 2.37745481188141 | erot = 2.49540365345358 | epot = -22.5449630195302 | etot = -17.6721045541952 -640000 ekin = 2.08212454926531 | erot = 2.21940536991445 | epot = -22.453303862966 | etot = -18.1517739437862 -641000 ekin = 2.47971433110368 | erot = 3.55852071727848 | epot = -22.3500233136602 | etot = -16.3117882652781 -642000 ekin = 3.38958957156561 | erot = 2.18184701440171 | epot = -22.2389727056174 | etot = -16.6675361196501 -643000 ekin = 2.84881174665207 | erot = 2.413254877821 | epot = -22.1927147648616 | etot = -16.9306481403886 -644000 ekin = 2.9788163296922 | erot = 1.93799042516405 | epot = -22.1764728944767 | etot = -17.2596661396204 -645000 ekin = 4.12550859701587 | erot = 1.89960014649319 | epot = -22.1706973334318 | etot = -16.1455885899228 -646000 ekin = 2.52696357860359 | erot = 2.00637360005821 | epot = -22.1102258356952 | etot = -17.5768886570333 -647000 ekin = 2.55512268942677 | erot = 2.20922204555245 | epot = -22.1538572894812 | etot = -17.389512554502 -648000 ekin = 3.02957533574521 | erot = 2.11325139659861 | epot = -22.1575349215939 | etot = -17.0147081892501 -649000 ekin = 2.58453912449214 | erot = 3.20631221677863 | epot = -22.1339073532352 | etot = -16.3430560119644 -650000 ekin = 3.77204744414227 | erot = 2.43066777037188 | epot = -22.0837500061792 | etot = -15.8810347916651 -651000 ekin = 3.31369677202991 | erot = 2.36221103045568 | epot = -21.9243902112032 | etot = -16.2484824087176 -652000 ekin = 2.49262898649827 | erot = 3.02155153905954 | epot = -21.7253342697997 | etot = -16.2111537442419 -653000 ekin = 2.82559687485827 | erot = 2.53899564631137 | epot = -21.7211782659414 | etot = -16.3565857447718 -654000 ekin = 2.35170683287638 | erot = 2.15925543988734 | epot = -21.9219546077978 | etot = -17.4109923350341 -655000 ekin = 2.2746913368331 | erot = 2.12498780379593 | epot = -21.9020101665877 | etot = -17.5023310259586 -656000 ekin = 2.33856358324454 | erot = 2.10525554685067 | epot = -21.9227166217961 | etot = -17.4788974917008 -657000 ekin = 2.74434355807405 | erot = 2.19006149870653 | epot = -22.1368388094875 | etot = -17.2024337527069 -658000 ekin = 3.04721032533817 | erot = 2.59752520159664 | epot = -22.2936626687419 | etot = -16.6489271418071 -659000 ekin = 2.86427564828999 | erot = 3.42151988715138 | epot = -22.2986314842237 | etot = -16.0128359487823 -660000 ekin = 2.92506899234012 | erot = 1.63381738879488 | epot = -22.3375917964994 | etot = -17.7787054153644 -661000 ekin = 3.22051797741487 | erot = 1.86658559874782 | epot = -22.4692759662967 | etot = -17.382172390134 -662000 ekin = 3.06008561550976 | erot = 2.20194497946945 | epot = -22.5616874184536 | etot = -17.2996568234744 -663000 ekin = 1.91383924631387 | erot = 2.47155788641765 | epot = -22.6270449564058 | etot = -18.2416478236743 -664000 ekin = 1.43175220258741 | erot = 1.36481827202384 | epot = -22.714938601816 | etot = -19.9183681272047 -665000 ekin = 1.55751729325324 | erot = 2.30904543593978 | epot = -22.7903483651339 | etot = -18.9237856359409 -666000 ekin = 2.44554812999981 | erot = 1.7728381640758 | epot = -22.9292683336281 | etot = -18.7108820395525 -667000 ekin = 2.81292959120154 | erot = 2.33182461186713 | epot = -23.1152300896738 | etot = -17.9704758866051 -668000 ekin = 2.71701517852366 | erot = 3.1927510370022 | epot = -23.1898047541379 | etot = -17.2800385386121 -669000 ekin = 3.4211844979108 | erot = 2.4483988547294 | epot = -23.2367567149657 | etot = -17.3671733623255 -670000 ekin = 2.540272537006 | erot = 1.98108817711494 | epot = -23.1773017073799 | etot = -18.655940993259 -671000 ekin = 2.38054183576284 | erot = 2.98341127846263 | epot = -23.1403357669317 | etot = -17.7763826527062 -672000 ekin = 3.02714775234025 | erot = 2.54429912094893 | epot = -23.1240813931427 | etot = -17.5526345198536 -673000 ekin = 3.42342714962536 | erot = 2.36764796314287 | epot = -23.0365834633316 | etot = -17.2455083505634 -674000 ekin = 3.1787369792725 | erot = 2.10003598211897 | epot = -22.9565366380298 | etot = -17.6777636766383 -675000 ekin = 2.35379506516488 | erot = 1.53509045481238 | epot = -22.8504434741329 | etot = -18.9615579541557 -676000 ekin = 2.44888744246419 | erot = 2.24653163842729 | epot = -22.7725645250621 | etot = -18.0771454441706 -677000 ekin = 2.75831894151647 | erot = 1.93124166774781 | epot = -22.8527844251281 | etot = -18.1632238158638 -678000 ekin = 2.86751481243524 | erot = 1.65310315497864 | epot = -22.8648869805436 | etot = -18.3442690131297 -679000 ekin = 2.34238342331609 | erot = 2.69036620616395 | epot = -22.9330609670147 | etot = -17.9003113375347 -680000 ekin = 2.47092831167294 | erot = 2.90821987338148 | epot = -22.9893989293305 | etot = -17.610250744276 -681000 ekin = 1.90592213851373 | erot = 2.57738203916981 | epot = -22.9226803153478 | etot = -18.4393761376642 -682000 ekin = 2.11776015116235 | erot = 2.69956516894844 | epot = -22.8385618600593 | etot = -18.0212365399485 -683000 ekin = 2.36569744411279 | erot = 2.12377742206911 | epot = -22.7248964050232 | etot = -18.2354215388413 -684000 ekin = 2.87481829504096 | erot = 2.65568540935019 | epot = -22.6557781340276 | etot = -17.1252744296364 -685000 ekin = 3.04590812681261 | erot = 2.17384411148381 | epot = -22.6239841629455 | etot = -17.4042319246491 -686000 ekin = 2.45732454887051 | erot = 2.42727693460545 | epot = -22.5554269158738 | etot = -17.6708254323979 -687000 ekin = 2.74615797772517 | erot = 1.80419114366277 | epot = -22.4906419692597 | etot = -17.9402928478718 -688000 ekin = 1.7920739822545 | erot = 2.04572898801195 | epot = -22.4080555397627 | etot = -18.5702525694962 -689000 ekin = 2.87658871003945 | erot = 1.89509928788519 | epot = -22.4597913998897 | etot = -17.6881034019651 -690000 ekin = 2.12362847773645 | erot = 2.42433705189552 | epot = -22.5737079170673 | etot = -18.0257423874353 -691000 ekin = 2.15963929746743 | erot = 2.52975117929537 | epot = -22.5896382204305 | etot = -17.9002477436677 -692000 ekin = 2.88714768351631 | erot = 2.65189982514091 | epot = -22.4796475018852 | etot = -16.9405999932279 -693000 ekin = 2.30934205113368 | erot = 2.51896960835911 | epot = -22.3454093965687 | etot = -17.5170977370759 -694000 ekin = 2.90083400146798 | erot = 2.34214046553658 | epot = -22.2620689836397 | etot = -17.0190945166351 -695000 ekin = 2.9577943585455 | erot = 2.23887088042094 | epot = -22.303054593607 | etot = -17.1063893546405 -696000 ekin = 2.65803880066321 | erot = 2.33953886943022 | epot = -22.3444459486844 | etot = -17.3468682785909 -697000 ekin = 1.89104688866877 | erot = 1.78290264315477 | epot = -22.3519476787994 | etot = -18.6779981469758 -698000 ekin = 2.22763370474282 | erot = 2.82521193129044 | epot = -22.374966668557 | etot = -17.3221210325237 -699000 ekin = 2.35357258316915 | erot = 2.06864522211151 | epot = -22.302995332199 | etot = -17.8807775269184 -700000 ekin = 2.58206368687336 | erot = 2.33093601350411 | epot = -22.2613878464485 | etot = -17.3483881460711 -701000 ekin = 2.99704307093403 | erot = 1.89954183386767 | epot = -22.3232249760621 | etot = -17.4266400712604 -702000 ekin = 2.67512006336489 | erot = 2.64729282748452 | epot = -22.3604874692709 | etot = -17.0380745784215 -703000 ekin = 2.02348242287829 | erot = 2.03755058248806 | epot = -22.4348344343157 | etot = -18.3738014289493 -704000 ekin = 1.59657624705204 | erot = 1.63613322855987 | epot = -22.4674717825454 | etot = -19.2347623069335 -705000 ekin = 2.34019771505867 | erot = 1.91006554831154 | epot = -22.5441024225864 | etot = -18.2938391592161 -706000 ekin = 2.47926998793354 | erot = 3.26999075651193 | epot = -22.5117539612542 | etot = -16.7624932168087 -707000 ekin = 2.38604341038216 | erot = 2.41699636933021 | epot = -22.604009927914 | etot = -17.8009701482016 -708000 ekin = 1.68115636633466 | erot = 2.34002138995268 | epot = -22.7466665621618 | etot = -18.7254888058744 -709000 ekin = 1.80992626994918 | erot = 2.57911114058356 | epot = -23.0637398035031 | etot = -18.6747023929704 -710000 ekin = 2.07665974484992 | erot = 1.83617776589231 | epot = -23.1977961917903 | etot = -19.2849586810481 -711000 ekin = 1.95352231029107 | erot = 2.41454578486037 | epot = -23.2358193849337 | etot = -18.8677512897822 -712000 ekin = 2.13370686414587 | erot = 1.78661700982467 | epot = -23.2645434465923 | etot = -19.3442195726217 -713000 ekin = 2.90695161716251 | erot = 1.55091931636559 | epot = -23.1835772351912 | etot = -18.7257063016631 -714000 ekin = 2.06629801094757 | erot = 1.86611085535956 | epot = -23.2239032864041 | etot = -19.2914944200969 -715000 ekin = 2.52903922778277 | erot = 1.94261958015835 | epot = -23.1658397986034 | etot = -18.6941809906622 -716000 ekin = 3.03498992772823 | erot = 2.21064066235538 | epot = -23.2216970852983 | etot = -17.9760664952147 -717000 ekin = 3.07971375394894 | erot = 2.47094593918087 | epot = -23.3639588975855 | etot = -17.8132992044557 -718000 ekin = 3.49703192209654 | erot = 2.27170758510088 | epot = -23.4199184473786 | etot = -17.6511789401811 -719000 ekin = 4.06139770605771 | erot = 3.10418818480813 | epot = -23.4072026156126 | etot = -16.2416167247468 -720000 ekin = 2.49828440590245 | erot = 1.90909738802778 | epot = -23.262316602338 | etot = -18.8549348084078 -721000 ekin = 2.57931762358207 | erot = 1.98570897250437 | epot = -23.1440560046385 | etot = -18.579029408552 -722000 ekin = 2.01081836336836 | erot = 2.2747167647488 | epot = -23.1040519922181 | etot = -18.8185168641009 -723000 ekin = 2.44097316114449 | erot = 2.07630856281912 | epot = -23.1828606158314 | etot = -18.6655788918678 -724000 ekin = 1.90797367222605 | erot = 1.93592443836535 | epot = -23.2376437089983 | etot = -19.3937455984069 -725000 ekin = 2.19373210936071 | erot = 2.80513028222362 | epot = -23.2888134461385 | etot = -18.2899510545542 -726000 ekin = 2.2764864004673 | erot = 2.54378150467671 | epot = -23.3354979947709 | etot = -18.5152300896268 -727000 ekin = 1.72219216954142 | erot = 2.62563304726333 | epot = -23.3703740298761 | etot = -19.0225488130713 -728000 ekin = 2.25087046178847 | erot = 3.59486012962608 | epot = -23.435416924773 | etot = -17.5896863333584 -729000 ekin = 2.68839033328484 | erot = 1.72111131116557 | epot = -23.4784810452544 | etot = -19.0689794008039 -730000 ekin = 2.5329756962683 | erot = 2.7666773813211 | epot = -23.4899025882625 | etot = -18.1902495106731 -731000 ekin = 2.6760609901083 | erot = 2.04579712240261 | epot = -23.5241973416199 | etot = -18.802339229109 -732000 ekin = 2.77848516459028 | erot = 1.88432734797838 | epot = -23.5774208145874 | etot = -18.9146083020187 -733000 ekin = 2.18895381088671 | erot = 2.63471719118119 | epot = -23.6107634586383 | etot = -18.7870924565704 -734000 ekin = 1.69467760927658 | erot = 2.30338410687055 | epot = -23.5936446347431 | etot = -19.595582918596 -735000 ekin = 2.17749689272956 | erot = 2.71618098412724 | epot = -23.5330417303215 | etot = -18.6393638534647 -736000 ekin = 2.29375858428166 | erot = 1.1740900723812 | epot = -23.503450790287 | etot = -20.0356021336242 -737000 ekin = 2.20827752624533 | erot = 3.11531250945766 | epot = -23.4552023795231 | etot = -18.1316123438201 -738000 ekin = 1.72303720787712 | erot = 2.28747842674015 | epot = -23.3309270174989 | etot = -19.3204113828816 -739000 ekin = 1.39492824364512 | erot = 2.17488386602882 | epot = -23.28548996576 | etot = -19.7156778560861 -740000 ekin = 1.90426261774289 | erot = 2.27825159935278 | epot = -23.2514184467463 | etot = -19.0689042296506 -741000 ekin = 2.02024508457136 | erot = 2.72073546284876 | epot = -23.1876217096301 | etot = -18.4466411622099 -742000 ekin = 1.97487019042321 | erot = 1.87541960482772 | epot = -23.0929182320365 | etot = -19.2426284367856 -743000 ekin = 1.96486238454688 | erot = 2.76982785281128 | epot = -22.9318899502109 | etot = -18.1971997128528 -744000 ekin = 2.04909521933131 | erot = 2.34373814592941 | epot = -22.8510525613065 | etot = -18.4582191960458 -745000 ekin = 1.66771130319646 | erot = 1.87270341329448 | epot = -22.7977076876185 | etot = -19.2572929711276 -746000 ekin = 2.11650515037838 | erot = 2.03542197982564 | epot = -22.7785820280378 | etot = -18.6266548978338 -747000 ekin = 3.07964448387158 | erot = 1.66910106460583 | epot = -22.8037757029139 | etot = -18.0550301544365 -748000 ekin = 3.03811477337698 | erot = 1.85631102018694 | epot = -22.8436239146773 | etot = -17.9491981211133 -749000 ekin = 2.53753852426481 | erot = 2.01199117356573 | epot = -22.860297041716 | etot = -18.3107673438855 -750000 ekin = 2.77210902960465 | erot = 2.32628560304478 | epot = -22.9528220918576 | etot = -17.8544274592082 -751000 ekin = 2.52040431872467 | erot = 2.34903725042469 | epot = -23.0127359055533 | etot = -18.1432943364039 -752000 ekin = 2.46408285580806 | erot = 1.68868786663082 | epot = -22.9901282704654 | etot = -18.8373575480265 -753000 ekin = 2.47364326188914 | erot = 1.55776271670366 | epot = -23.1135680684223 | etot = -19.0821620898295 -754000 ekin = 2.5278916038673 | erot = 2.29496804643662 | epot = -23.2403939606523 | etot = -18.4175343103483 -755000 ekin = 1.52934303772527 | erot = 2.21322404979637 | epot = -23.262110017443 | etot = -19.5195429299214 -756000 ekin = 2.10423967353423 | erot = 2.40303050505255 | epot = -23.1685739957517 | etot = -18.6613038171649 -757000 ekin = 2.92559629660516 | erot = 2.0691293568206 | epot = -23.1502917576405 | etot = -18.1555661042147 -758000 ekin = 2.37300490719645 | erot = 2.51363215153151 | epot = -23.0495756460038 | etot = -18.1629385872758 -759000 ekin = 2.6014595730178 | erot = 2.39657042348208 | epot = -22.9025259489071 | etot = -17.9044959524072 -760000 ekin = 3.23086874355225 | erot = 2.77072134903012 | epot = -22.8089299952235 | etot = -16.8073399026412 -761000 ekin = 3.41475369307092 | erot = 1.70180532416599 | epot = -22.7404708369396 | etot = -17.6239118197027 -762000 ekin = 3.40874473404401 | erot = 2.52147443954634 | epot = -22.5276669204419 | etot = -16.5974477468515 -763000 ekin = 2.64281892112082 | erot = 1.82464895439093 | epot = -22.3890167593186 | etot = -17.9215488838069 -764000 ekin = 2.38098664175603 | erot = 2.71455563654527 | epot = -22.2309521785191 | etot = -17.1354099002178 -765000 ekin = 2.24221473762586 | erot = 1.94826539133556 | epot = -22.122583392123 | etot = -17.9321032631616 -766000 ekin = 2.50645584526003 | erot = 1.96129579948818 | epot = -21.9857907119498 | etot = -17.5180390672015 -767000 ekin = 2.34028568638226 | erot = 2.64592471376141 | epot = -21.9051815399867 | etot = -16.918971139843 -768000 ekin = 1.86752761821211 | erot = 2.06138447840236 | epot = -21.8874171216963 | etot = -17.9585050250818 -769000 ekin = 3.03590459157853 | erot = 2.66440802561784 | epot = -21.8247140853503 | etot = -16.124401468154 -770000 ekin = 2.42567220683552 | erot = 1.97830158892933 | epot = -21.8110526122117 | etot = -17.4070788164468 -771000 ekin = 2.20056711884501 | erot = 2.53255190976195 | epot = -21.7341162461991 | etot = -17.0009972175921 -772000 ekin = 2.75016173617492 | erot = 1.98403019503999 | epot = -21.8164316952287 | etot = -17.0822397640138 -773000 ekin = 2.14723076845117 | erot = 2.41512334908793 | epot = -21.9576017041203 | etot = -17.3952475865812 -774000 ekin = 2.20536023895281 | erot = 1.98379412617599 | epot = -22.043759647449 | etot = -17.8546052823202 -775000 ekin = 2.53158393271132 | erot = 2.8225938280108 | epot = -22.2469056379858 | etot = -16.8927278772637 -776000 ekin = 3.15988726149912 | erot = 2.46223044860468 | epot = -22.4204382258798 | etot = -16.798320515776 -777000 ekin = 1.91542872566335 | erot = 1.75408058586262 | epot = -22.4517075164596 | etot = -18.7821982049336 -778000 ekin = 2.94665474162607 | erot = 2.31805831302194 | epot = -22.4632153304498 | etot = -17.1985022758018 -779000 ekin = 3.10970934270731 | erot = 2.04446179405629 | epot = -22.4851490287702 | etot = -17.3309778920066 -780000 ekin = 2.85215832341045 | erot = 3.13312086675091 | epot = -22.4501531708741 | etot = -16.4648739807127 -781000 ekin = 2.36733074493229 | erot = 3.56399648845806 | epot = -22.4171363625471 | etot = -16.4858091291567 -782000 ekin = 2.32796510372074 | erot = 2.86343667143255 | epot = -22.3438054250098 | etot = -17.1524036498565 -783000 ekin = 1.86439500745061 | erot = 3.05233385447291 | epot = -22.2079509833896 | etot = -17.2912221214661 -784000 ekin = 2.05476588420882 | erot = 2.29789997988689 | epot = -22.1006364427793 | etot = -17.7479705786836 -785000 ekin = 2.03879516593738 | erot = 2.15052527915338 | epot = -22.0056061371158 | etot = -17.816285692025 -786000 ekin = 2.3752160296601 | erot = 2.32156698168742 | epot = -21.9727988200248 | etot = -17.2760158086773 -787000 ekin = 2.76686314352376 | erot = 2.23625261993099 | epot = -21.8969600931556 | etot = -16.8938443297008 -788000 ekin = 2.13318993659091 | erot = 2.25162748275281 | epot = -21.8604178455632 | etot = -17.4756004262194 -789000 ekin = 1.98216852118508 | erot = 1.98058785261598 | epot = -21.844134033761 | etot = -17.8813776599599 -790000 ekin = 1.67847851427146 | erot = 1.42560334440858 | epot = -21.941301490604 | etot = -18.837219631924 -791000 ekin = 2.12689982203095 | erot = 2.53200907087448 | epot = -22.0864434478656 | etot = -17.4275345549602 -792000 ekin = 1.72797703494859 | erot = 2.22448376175168 | epot = -22.1854190028922 | etot = -18.2329582061919 -793000 ekin = 3.18409314211953 | erot = 1.94056710411296 | epot = -22.3760603901177 | etot = -17.2514001438852 -794000 ekin = 2.49071782059139 | erot = 3.01186430180266 | epot = -22.4315505782774 | etot = -16.9289684558833 -795000 ekin = 2.89844296027926 | erot = 3.07659510288655 | epot = -22.5164404652995 | etot = -16.5414024021337 -796000 ekin = 2.32845268798927 | erot = 1.62708270564126 | epot = -22.5660647482766 | etot = -18.6105293546461 -797000 ekin = 2.20766900620157 | erot = 3.6597733457204 | epot = -22.5351911425215 | etot = -16.6677487905995 -798000 ekin = 2.12139450500735 | erot = 2.94419809776829 | epot = -22.53586560158 | etot = -17.4702729988044 -799000 ekin = 2.48452434226029 | erot = 2.7415786036137 | epot = -22.4941328101442 | etot = -17.2680298642702 -800000 ekin = 2.17521613585505 | erot = 2.96480330538541 | epot = -22.3818079549674 | etot = -17.2417885137269 -801000 ekin = 2.54690065539559 | erot = 2.74966931670846 | epot = -22.3008594124712 | etot = -17.0042894403671 -802000 ekin = 3.02823775407486 | erot = 2.8915936784506 | epot = -22.2024149184001 | etot = -16.2825834858746 -803000 ekin = 2.21042161290743 | erot = 2.51594019231142 | epot = -22.1069208353333 | etot = -17.3805590301145 -804000 ekin = 2.91061289296152 | erot = 1.5830418961718 | epot = -22.0839512655924 | etot = -17.5902964764591 -805000 ekin = 2.67762522194669 | erot = 3.06970455948968 | epot = -22.0793101970619 | etot = -16.3319804156255 -806000 ekin = 2.75979804034939 | erot = 2.2176860954027 | epot = -22.0549669082474 | etot = -17.0774827724953 -807000 ekin = 2.11041519443391 | erot = 2.83915265443807 | epot = -22.1073292774231 | etot = -17.1577614285511 -808000 ekin = 1.84392510139081 | erot = 2.29797054411878 | epot = -22.0753255923415 | etot = -17.9334299468319 -809000 ekin = 1.93171652686567 | erot = 1.94021167949754 | epot = -22.0668297694372 | etot = -18.194901563074 -810000 ekin = 1.97774334424761 | erot = 2.6472977913531 | epot = -22.1020544833021 | etot = -17.4770133477014 -811000 ekin = 2.2417092413671 | erot = 1.75505259459069 | epot = -22.1062654329495 | etot = -18.1095035969917 -812000 ekin = 2.49053159164605 | erot = 2.33986799245713 | epot = -22.124141511127 | etot = -17.2937419270238 -813000 ekin = 3.01755249739549 | erot = 2.24004680047387 | epot = -22.1167722656682 | etot = -16.8591729677989 -814000 ekin = 2.86045886242639 | erot = 2.24119269343823 | epot = -22.1084535534804 | etot = -17.0068019976158 -815000 ekin = 2.57503557502156 | erot = 2.76212054641368 | epot = -21.9950519676046 | etot = -16.6578958461694 -816000 ekin = 2.19961906931023 | erot = 2.59194277056134 | epot = -22.0843443380244 | etot = -17.2927824981528 -817000 ekin = 1.75062364873707 | erot = 2.66165019507354 | epot = -22.3739862599355 | etot = -17.9617124161249 -818000 ekin = 2.24809257416679 | erot = 2.59026399650675 | epot = -22.5610524731389 | etot = -17.7226959024654 -819000 ekin = 2.12537334404071 | erot = 2.59618311382673 | epot = -22.5606510650104 | etot = -17.839094607143 -820000 ekin = 1.93414650390356 | erot = 2.29085663493509 | epot = -22.4839314706954 | etot = -18.2589283318568 -821000 ekin = 2.11382182469737 | erot = 2.38685226676536 | epot = -22.47627897247 | etot = -17.9756048810073 -822000 ekin = 2.2613431095799 | erot = 2.12056938305333 | epot = -22.370909843474 | etot = -17.9889973508408 -823000 ekin = 2.31560863750917 | erot = 2.60350436456086 | epot = -22.4988996092736 | etot = -17.5797866072036 -824000 ekin = 1.73697879038959 | erot = 1.5185057021212 | epot = -22.6200401147494 | etot = -19.3645556222386 -825000 ekin = 1.63614248894086 | erot = 1.97731468932685 | epot = -22.6198150724223 | etot = -19.0063578941546 -826000 ekin = 2.00841233147246 | erot = 2.17850248200248 | epot = -22.5466518143203 | etot = -18.3597370008454 -827000 ekin = 2.18457105279113 | erot = 2.44711764942285 | epot = -22.4005870169979 | etot = -17.7688983147839 -828000 ekin = 1.91039404464085 | erot = 2.73449242191012 | epot = -22.3948651441296 | etot = -17.7499786775786 -829000 ekin = 2.07228257188588 | erot = 2.97134747466499 | epot = -22.4347910090961 | etot = -17.3911609625452 -830000 ekin = 1.99293621346915 | erot = 2.15765133255911 | epot = -22.4843800017124 | etot = -18.3337924556842 -831000 ekin = 2.33241187954984 | erot = 2.37634533076884 | epot = -22.5757045912718 | etot = -17.8669473809531 -832000 ekin = 2.02856108052035 | erot = 1.94729581180225 | epot = -22.6670251626246 | etot = -18.691168270302 -833000 ekin = 2.28623411522758 | erot = 2.15108044390973 | epot = -22.7566850878713 | etot = -18.319370528734 -834000 ekin = 2.12105013529711 | erot = 1.5116778668129 | epot = -22.7735851481702 | etot = -19.1408571460602 -835000 ekin = 2.88531776933573 | erot = 2.74027641398136 | epot = -22.8585330533172 | etot = -17.2329388700001 -836000 ekin = 3.32070208623905 | erot = 2.42231134749978 | epot = -22.8959107751695 | etot = -17.1528973414306 -837000 ekin = 2.74149226799164 | erot = 2.32127198719276 | epot = -22.8906677110002 | etot = -17.8279034558158 -838000 ekin = 3.13302338440878 | erot = 3.19829232559053 | epot = -22.9166668544453 | etot = -16.585351144446 -839000 ekin = 2.73522885875602 | erot = 2.61100294075548 | epot = -22.8499426413711 | etot = -17.5037108418596 -840000 ekin = 2.97139629828009 | erot = 1.43157972743722 | epot = -22.7763904271576 | etot = -18.3734144014403 -841000 ekin = 2.9571795545775 | erot = 2.67280681737836 | epot = -22.7408850128302 | etot = -17.1108986408743 -842000 ekin = 2.17222575948606 | erot = 2.30478646820068 | epot = -22.7382440804492 | etot = -18.2612318527624 -843000 ekin = 2.83292824269634 | erot = 2.04165126380544 | epot = -22.7426687858571 | etot = -17.8680892793554 -844000 ekin = 2.95938970875204 | erot = 1.50198210425589 | epot = -22.783719790782 | etot = -18.3223479777741 -845000 ekin = 3.16076837184522 | erot = 2.28216144351779 | epot = -22.7913524647186 | etot = -17.3484226493555 -846000 ekin = 3.3398977708405 | erot = 2.53602189023877 | epot = -22.7943227793905 | etot = -16.9184031183113 -847000 ekin = 2.14145435242079 | erot = 2.75036267291773 | epot = -22.7255800042885 | etot = -17.83376297895 -848000 ekin = 2.48912550447967 | erot = 2.81875176956459 | epot = -22.5834297802211 | etot = -17.2755525061768 -849000 ekin = 1.98023552181666 | erot = 2.5692134285068 | epot = -22.4587431120173 | etot = -17.9092941616939 -850000 ekin = 2.0475383789703 | erot = 1.80627608629883 | epot = -22.442868440532 | etot = -18.5890539752628 -851000 ekin = 2.09704360250612 | erot = 1.85768640504848 | epot = -22.4344168330881 | etot = -18.4796868255335 -852000 ekin = 1.70813487206096 | erot = 1.42387059402563 | epot = -22.3764553852037 | etot = -19.2444499191171 -853000 ekin = 2.00140314580349 | erot = 3.04689599134399 | epot = -22.4103147041128 | etot = -17.3620155669653 -854000 ekin = 3.02149896921022 | erot = 2.22990677084323 | epot = -22.4965128093929 | etot = -17.2451070693394 -855000 ekin = 2.19607047478225 | erot = 2.83672007906388 | epot = -22.5083573431917 | etot = -17.4755667893456 -856000 ekin = 2.44947669543341 | erot = 1.52884872890501 | epot = -22.4898047833717 | etot = -18.5114793590332 -857000 ekin = 2.53345481305323 | erot = 2.80399799726174 | epot = -22.39864736443 | etot = -17.061194554115 -858000 ekin = 2.20266598505728 | erot = 2.82477658278041 | epot = -22.322749893257 | etot = -17.2953073254193 -859000 ekin = 2.30655855498922 | erot = 2.31428920065484 | epot = -22.299458676259 | etot = -17.6786109206149 -860000 ekin = 1.99697183524065 | erot = 1.95028062775308 | epot = -22.3156691349687 | etot = -18.3684166719749 -861000 ekin = 2.69687116915107 | erot = 2.24433771449493 | epot = -22.3086232893581 | etot = -17.3674144057121 -862000 ekin = 2.86022987586877 | erot = 2.41684736135787 | epot = -22.2874375572893 | etot = -17.0103603200626 -863000 ekin = 2.60871204568914 | erot = 3.3557366458487 | epot = -22.2313024399491 | etot = -16.2668537484113 -864000 ekin = 2.90978326967391 | erot = 2.29745178043259 | epot = -22.1985713670251 | etot = -16.9913363169186 -865000 ekin = 1.92892881804686 | erot = 2.15731715168145 | epot = -22.0984656787339 | etot = -18.0122197090056 -866000 ekin = 1.96990768776308 | erot = 1.64764578107637 | epot = -21.9980087709689 | etot = -18.3804553021294 -867000 ekin = 1.75218832670564 | erot = 3.37220276943672 | epot = -21.9060579112704 | etot = -16.781666815128 -868000 ekin = 1.82818126605702 | erot = 2.79449094294287 | epot = -21.9401796601767 | etot = -17.3175074511768 -869000 ekin = 2.38095838431442 | erot = 2.38587739965205 | epot = -22.0329803939138 | etot = -17.2661446099473 -870000 ekin = 1.91334960398162 | erot = 3.22058637313173 | epot = -22.0372634175766 | etot = -16.9033274404632 -871000 ekin = 3.11762256076551 | erot = 2.95337521110721 | epot = -21.9585521021423 | etot = -15.8875543302696 -872000 ekin = 2.97995457097216 | erot = 1.38589789821627 | epot = -21.8388140547637 | etot = -17.4729615855753 -873000 ekin = 2.75063242740213 | erot = 2.24384409185972 | epot = -21.7621446383558 | etot = -16.767668119094 -874000 ekin = 2.42548187796032 | erot = 2.11160399589529 | epot = -21.6726796153781 | etot = -17.1355937415225 -875000 ekin = 2.99029080863986 | erot = 2.74119845235593 | epot = -21.6681717382462 | etot = -15.9366824772504 -876000 ekin = 2.13275197859305 | erot = 2.233203194222 | epot = -21.6687594523732 | etot = -17.3028042795581 -877000 ekin = 1.83070162423874 | erot = 1.6010526911626 | epot = -21.6263742280813 | etot = -18.19461991268 -878000 ekin = 2.01997494895548 | erot = 2.72070409004295 | epot = -21.632105565574 | etot = -16.8914265265756 -879000 ekin = 1.43444833027133 | erot = 2.17422677437648 | epot = -21.5501867528963 | etot = -17.9415116482485 -880000 ekin = 2.09181862571921 | erot = 2.57771231025419 | epot = -21.4847603093162 | etot = -16.8152293733428 -881000 ekin = 1.54081572899847 | erot = 1.98591498012594 | epot = -21.5197472943257 | etot = -17.9930165852013 -882000 ekin = 2.2061903789583 | erot = 2.64808794630213 | epot = -21.6149395754995 | etot = -16.760661250239 -883000 ekin = 2.22398786469444 | erot = 2.23146516226547 | epot = -21.6814015671086 | etot = -17.2259485401487 -884000 ekin = 2.78668802039765 | erot = 2.10130089852047 | epot = -21.7272273228039 | etot = -16.8392384038858 -885000 ekin = 1.92361997638943 | erot = 1.77572378933155 | epot = -21.7696517903878 | etot = -18.0703080246668 -886000 ekin = 1.99836032534883 | erot = 3.11596676947403 | epot = -21.7879382713548 | etot = -16.673611176532 -887000 ekin = 1.98879909318866 | erot = 2.81589132946027 | epot = -21.7923091863043 | etot = -16.9876187636554 -888000 ekin = 1.92041141945741 | erot = 2.3252911526479 | epot = -21.8607011941373 | etot = -17.614998622032 -889000 ekin = 1.8806357075667 | erot = 2.46119753007268 | epot = -21.9506056361693 | etot = -17.6087723985299 -890000 ekin = 1.86005551534237 | erot = 2.25705356539098 | epot = -22.0523870894554 | etot = -17.9352780087221 -891000 ekin = 2.60384568426052 | erot = 2.35330960558484 | epot = -22.1900620535717 | etot = -17.2329067637263 -892000 ekin = 2.68682478776143 | erot = 2.69192226449536 | epot = -22.2913421142228 | etot = -16.9125950619661 -893000 ekin = 2.17360632388892 | erot = 2.98553431183659 | epot = -22.2913111245685 | etot = -17.132170488843 -894000 ekin = 2.52600330506545 | erot = 2.45861329518365 | epot = -22.2813523194117 | etot = -17.2967357191626 -895000 ekin = 2.51964265942842 | erot = 2.458508768977 | epot = -22.3090530666537 | etot = -17.3309016382482 -896000 ekin = 1.83970949418621 | erot = 2.7876698428861 | epot = -22.2816769795447 | etot = -17.6542976424724 -897000 ekin = 2.36177466310812 | erot = 2.0208895092276 | epot = -22.2244555724411 | etot = -17.8417914001054 -898000 ekin = 2.11475930620727 | erot = 1.90142689771282 | epot = -22.1399515435435 | etot = -18.1237653396234 -899000 ekin = 2.62628238826603 | erot = 2.33607509693707 | epot = -22.040854543184 | etot = -17.0784970579809 -900000 ekin = 2.1134311489616 | erot = 2.28923041198217 | epot = -22.042922147544 | etot = -17.6402605866003 -901000 ekin = 1.9156742929676 | erot = 1.81441237665855 | epot = -22.0776682049659 | etot = -18.3475815353397 -902000 ekin = 2.56902181313363 | erot = 2.49856756454338 | epot = -22.0065137105888 | etot = -16.9389243329118 -903000 ekin = 1.85774740371253 | erot = 2.17490444163848 | epot = -21.9440961512363 | etot = -17.9114443058853 -904000 ekin = 1.86493397406833 | erot = 2.32873873815716 | epot = -21.8931358584844 | etot = -17.6994631462589 -905000 ekin = 2.31979070947169 | erot = 2.14360558294755 | epot = -21.824385320242 | etot = -17.3609890278228 -906000 ekin = 2.49844805906095 | erot = 2.24842339845928 | epot = -21.8343155675942 | etot = -17.087444110074 -907000 ekin = 4.2050069684007 | erot = 2.50213003512293 | epot = -21.926981437738 | etot = -15.2198444342144 -908000 ekin = 3.27384188266606 | erot = 2.113986364986 | epot = -22.0851390841283 | etot = -16.6973108364762 -909000 ekin = 2.63126156907554 | erot = 1.92589592890071 | epot = -22.2067426627273 | etot = -17.649585164751 -910000 ekin = 2.59247391196527 | erot = 2.91530974700789 | epot = -22.3083595488238 | etot = -16.8005758898507 -911000 ekin = 2.58542931349158 | erot = 4.35273181589072 | epot = -22.3703725466068 | etot = -15.4322114172245 -912000 ekin = 3.05788115941417 | erot = 3.70629270837706 | epot = -22.3924331468687 | etot = -15.6282592790774 -913000 ekin = 2.82179099955174 | erot = 2.17271040546975 | epot = -22.3592523787226 | etot = -17.3647509737011 -914000 ekin = 2.15502438011904 | erot = 1.21668409626845 | epot = -22.2678100512732 | etot = -18.8961015748857 -915000 ekin = 1.59606663662058 | erot = 2.96270026674799 | epot = -22.1740650061606 | etot = -17.615298102792 -916000 ekin = 2.59113116114426 | erot = 3.74925276784446 | epot = -22.2376802645764 | etot = -15.8972963355877 -917000 ekin = 3.04931771481537 | erot = 2.87183708314021 | epot = -22.2631766381559 | etot = -16.3420218402004 -918000 ekin = 2.92188996322642 | erot = 2.63336986904281 | epot = -22.2586011448583 | etot = -16.7033413125891 -919000 ekin = 3.21078589975638 | erot = 2.75946192406924 | epot = -22.2354679015341 | etot = -16.2652200777085 -920000 ekin = 2.28588196467068 | erot = 2.37332214874002 | epot = -22.2033589800159 | etot = -17.5441548666052 -921000 ekin = 2.38962275209347 | erot = 2.43661594631483 | epot = -22.1850468087942 | etot = -17.3588081103859 -922000 ekin = 2.30444121290069 | erot = 2.41446680487179 | epot = -22.1364838134968 | etot = -17.4175757957243 -923000 ekin = 2.49328668364371 | erot = 2.66692739305866 | epot = -22.1214525565084 | etot = -16.961238479806 -924000 ekin = 1.53749552443357 | erot = 2.96826070169594 | epot = -22.0894201538095 | etot = -17.58366392768 -925000 ekin = 1.85840160112661 | erot = 1.96300614534087 | epot = -22.0261080308484 | etot = -18.2047002843809 -926000 ekin = 1.36444139420093 | erot = 2.1171911056521 | epot = -22.0105169062661 | etot = -18.5288844064131 -927000 ekin = 2.55080456695379 | erot = 2.08771192494034 | epot = -22.0296775970306 | etot = -17.3911611051365 -928000 ekin = 2.08687563155734 | erot = 2.73937352627042 | epot = -22.0655254209395 | etot = -17.2392762631117 -929000 ekin = 1.85842465674464 | erot = 1.85229951899858 | epot = -22.161879510768 | etot = -18.4511553350248 -930000 ekin = 1.98312460976539 | erot = 2.1107410982594 | epot = -22.14836282055 | etot = -18.0544971125252 -931000 ekin = 2.44403538776918 | erot = 1.87099700190232 | epot = -22.0455015122594 | etot = -17.7304691225879 -932000 ekin = 2.7450847259232 | erot = 2.34428750425033 | epot = -22.0610452671158 | etot = -16.9716730369423 -933000 ekin = 3.03611053551161 | erot = 2.51768120120295 | epot = -21.9625013660046 | etot = -16.4087096292901 -934000 ekin = 2.94656859108538 | erot = 2.48807299457996 | epot = -21.861427363924 | etot = -16.4267857782587 -935000 ekin = 2.79276097099932 | erot = 2.14683659927043 | epot = -21.8273092000012 | etot = -16.8877116297315 -936000 ekin = 2.97178317336133 | erot = 2.07585468409967 | epot = -21.8285263420326 | etot = -16.7808884845716 -937000 ekin = 3.04678623330025 | erot = 2.3469475727902 | epot = -21.7540111620946 | etot = -16.3602773560041 -938000 ekin = 2.98751343731959 | erot = 2.36094469095133 | epot = -21.6698990656412 | etot = -16.3214409373703 -939000 ekin = 2.58148991378899 | erot = 2.28540307033942 | epot = -21.641624391377 | etot = -16.7747314072486 -940000 ekin = 2.64449140269543 | erot = 2.76444805229845 | epot = -21.5519193090555 | etot = -16.1429798540616 -941000 ekin = 2.27119597888968 | erot = 2.6047011226429 | epot = -21.4613787017959 | etot = -16.5854816002633 -942000 ekin = 1.87372343217533 | erot = 2.80846718394805 | epot = -21.3627475231486 | etot = -16.6805569070252 -943000 ekin = 2.47144243861285 | erot = 2.33780411758964 | epot = -21.3635196463293 | etot = -16.5542730901269 -944000 ekin = 2.13395812695593 | erot = 1.92152946754219 | epot = -21.3250397924826 | etot = -17.2695521979844 -945000 ekin = 2.55906013749132 | erot = 2.2064112111687 | epot = -21.3688330068161 | etot = -16.6033616581561 -946000 ekin = 2.36057360323902 | erot = 2.87561909021941 | epot = -21.3642087487724 | etot = -16.128016055314 -947000 ekin = 2.0664007802554 | erot = 1.8712733843037 | epot = -21.3615863875836 | etot = -17.4239122230245 -948000 ekin = 1.84827298766581 | erot = 1.37746869479931 | epot = -21.4042186851624 | etot = -18.1784770026972 -949000 ekin = 1.76268582715986 | erot = 2.31704980534492 | epot = -21.4240851264671 | etot = -17.3443494939624 -950000 ekin = 1.71596526195605 | erot = 2.24238613701562 | epot = -21.4136184248624 | etot = -17.4552670258908 -951000 ekin = 1.97739431794919 | erot = 2.32356723589743 | epot = -21.4746626443703 | etot = -17.1737010905236 -952000 ekin = 2.93969915889367 | erot = 2.72641565709973 | epot = -21.5183559681327 | etot = -15.8522411521393 -953000 ekin = 2.94576770934606 | erot = 2.38856498634115 | epot = -21.5141407104899 | etot = -16.1798080148027 -954000 ekin = 3.09120782928501 | erot = 1.98547863545544 | epot = -21.4220978424351 | etot = -16.3454113776947 -955000 ekin = 3.57635302907509 | erot = 2.07344226252239 | epot = -21.3055276294275 | etot = -15.65573233783 -956000 ekin = 2.96199697760255 | erot = 3.68176573533001 | epot = -21.1569123839441 | etot = -14.5131496710115 -957000 ekin = 2.99343140156395 | erot = 2.6641673976979 | epot = -20.9767503534011 | etot = -15.3191515541393 -958000 ekin = 2.66519710291016 | erot = 2.94296730915348 | epot = -20.778322783175 | etot = -15.1701583711114 -959000 ekin = 1.92859078964251 | erot = 2.44737003089627 | epot = -20.7022563699757 | etot = -16.3262955494369 -960000 ekin = 1.49451727360012 | erot = 3.13583888779427 | epot = -20.7118848436939 | etot = -16.0815286822995 -961000 ekin = 1.95030797402212 | erot = 2.08601754519332 | epot = -20.7116280307748 | etot = -16.6753025115593 -962000 ekin = 2.02519672504697 | erot = 1.8993614904036 | epot = -20.7772856698007 | etot = -16.8527274543501 -963000 ekin = 1.81866098250674 | erot = 2.47413067985077 | epot = -20.8446590259958 | etot = -16.5518673636383 -964000 ekin = 2.82274927013719 | erot = 2.43518028535965 | epot = -20.9038261011269 | etot = -15.64589654563 -965000 ekin = 2.55107687208175 | erot = 2.29878175210651 | epot = -20.9717669792334 | etot = -16.1219083550452 -966000 ekin = 2.1200913755337 | erot = 2.2846988725502 | epot = -21.0606259488472 | etot = -16.6558357007633 -967000 ekin = 1.58229605946639 | erot = 3.55757301639252 | epot = -21.1224849810159 | etot = -15.982615905157 -968000 ekin = 1.95011274740584 | erot = 2.3752003899703 | epot = -21.1147445818894 | etot = -16.7894314445132 -969000 ekin = 2.19259033480515 | erot = 2.45911844664679 | epot = -21.0841141670188 | etot = -16.4324053855669 -970000 ekin = 1.87048608890169 | erot = 2.95646346755995 | epot = -21.0142741201673 | etot = -16.1873245637056 -971000 ekin = 1.950153162929 | erot = 3.0717285905854 | epot = -20.9854323440231 | etot = -15.9635505905087 -972000 ekin = 1.93197938125398 | erot = 2.56232300543577 | epot = -20.9700672251306 | etot = -16.4757648384409 -973000 ekin = 2.21536036218028 | erot = 2.92680374210101 | epot = -20.9735070987956 | etot = -15.8313429945143 -974000 ekin = 2.53787477442507 | erot = 2.68950390909793 | epot = -20.9249780227203 | etot = -15.6975993391973 -975000 ekin = 3.3832404833891 | erot = 2.33888514036507 | epot = -20.8975294326534 | etot = -15.1754038088992 -976000 ekin = 2.84644457799265 | erot = 3.11578234174529 | epot = -20.8919958508098 | etot = -14.9297689310719 -977000 ekin = 2.71728271399263 | erot = 2.50842582300821 | epot = -20.8689034899506 | etot = -15.6431949529497 -978000 ekin = 1.79447160570111 | erot = 2.0736426807417 | epot = -20.8420102217514 | etot = -16.9738959353086 -979000 ekin = 1.87121723303036 | erot = 2.21930404593537 | epot = -20.7748213462523 | etot = -16.6843000672865 -980000 ekin = 1.92329753072694 | erot = 1.58075512357095 | epot = -20.7449893755876 | etot = -17.2409367212897 -981000 ekin = 1.54378956643562 | erot = 2.05667260838343 | epot = -20.8055475552994 | etot = -17.2050853804803 -982000 ekin = 1.84106018589786 | erot = 1.96434982363189 | epot = -20.9115392638984 | etot = -17.1061292543687 -983000 ekin = 2.72419781781661 | erot = 1.79041192395563 | epot = -20.935370561762 | etot = -16.4207608199898 -984000 ekin = 3.62592878226169 | erot = 2.63360520982709 | epot = -21.0391300854773 | etot = -14.7795960933885 -985000 ekin = 2.94852029277516 | erot = 2.17123324675229 | epot = -21.210668025134 | etot = -16.0909144856065 -986000 ekin = 2.87308205004233 | erot = 2.17802315487852 | epot = -21.3375937115616 | etot = -16.2864885066408 -987000 ekin = 3.37012638403781 | erot = 2.51985184465596 | epot = -21.4043627880157 | etot = -15.514384559322 -988000 ekin = 3.46870329025365 | erot = 3.24288958557111 | epot = -21.4574256625201 | etot = -14.7458327866953 -989000 ekin = 2.84167714920458 | erot = 2.20794124486355 | epot = -21.6063889534189 | etot = -16.5567705593508 -990000 ekin = 2.79616762915596 | erot = 1.83962543905575 | epot = -21.6049428673847 | etot = -16.969149799173 -991000 ekin = 3.12376374867622 | erot = 3.19217780569165 | epot = -21.5124272449002 | etot = -15.1964856905324 -992000 ekin = 3.28266282243327 | erot = 2.63435990952508 | epot = -21.3973672594977 | etot = -15.4803445275393 -993000 ekin = 3.03845590773447 | erot = 2.22451011589011 | epot = -21.3214832241627 | etot = -16.0585172005382 -994000 ekin = 3.17417330085466 | erot = 2.79358287085479 | epot = -21.2400043434466 | etot = -15.2722481717371 -995000 ekin = 3.20646780888655 | erot = 1.72565517852613 | epot = -21.1372155372729 | etot = -16.2050925498602 -996000 ekin = 3.05109485375234 | erot = 3.18000631651671 | epot = -21.0952864235923 | etot = -14.8641852533233 -997000 ekin = 2.95625677593347 | erot = 3.15916554858247 | epot = -21.058148007987 | etot = -14.942725683471 -998000 ekin = 3.06605914614908 | erot = 1.97682176881012 | epot = -20.9834240684974 | etot = -15.9405431535382 -999000 ekin = 2.08919327368179 | erot = 2.76364485800616 | epot = -20.9705413117635 | etot = -16.1177031800756 -1000000 ekin = 2.11761701334905 | erot = 2.1409630347026 | epot = -20.9096627221725 | etot = -16.6510826741208 - 1000000 0.094116312 -1.3659956 0.059141691 -1.1745029 -3.0654283e-05 -Loop time of 39.73 on 1 procs for 1000000 steps with 16 atoms - -Performance: 21746.777 tau/day, 25169.881 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 29.698 | 29.698 | 29.698 | 0.0 | 74.75 -Bond | 0.84677 | 0.84677 | 0.84677 | 0.0 | 2.13 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.39 -Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 -Modify | 8.7714 | 8.7714 | 8.7714 | 0.0 | 22.08 -Other | | 0.2585 | | | 0.65 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 116 ave 116 max 116 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 116 -Ave neighs/atom = 7.25 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:39 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.4 deleted file mode 100644 index ba8fd4a657..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.07Aug19.duplex2.g++.4 +++ /dev/null @@ -1,1174 +0,0 @@ -LAMMPS (7 Aug 2019) -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.000188 secs - read_data CPU = 0.002335 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA2 bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA2 pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh ${T} 1.0 0.815 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.778 | 7.96 | 8.143 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 -1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 -2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 -3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125 -4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703 -5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 -6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531 -7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691 -8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 -9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 -10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 -11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945 -12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158 -13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387 -14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328 -15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628 -16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006 -17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784 -18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876 -19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096 -20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573 -21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614 -22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254 -23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663 -24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757 -25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124 -26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962 -27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058 -28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645 -29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367 -30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764 -31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932 -32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997 -33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324 -34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521 -35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628 -36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536 -37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501 -38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651 -39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423 -40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944 -41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939 -42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605 -43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343 -44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375 -45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538 -46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901 -47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096 -48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087 -49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259 -50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199 -51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942 -52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983 -53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698 -54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384 -55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315 -56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702 -57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002 -58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848 -59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421 -60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329 -61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549 -62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383 -63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082 -64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473 -65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778 -66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171 -67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545 -68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427 -69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501 -70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162 -71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349 -72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218 -73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568 -74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998 -75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513 -76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578 -77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584 -78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227 -79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417 -80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276 -81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856 -82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811 -83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698 -84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779 -85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259 -86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231 -87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266 -88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643 -89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509 -90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144 -91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709 -92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477 -93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103 -94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903 -95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292 -96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653 -97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733 -98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262 -99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089 -100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616 -101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692 -102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866 -103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562 -104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304 -105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071 -106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756 -107000 ekin = 2.28516102595382 | erot = 1.55115426482475 | epot = -22.420448971169 | etot = -18.5841336803904 -108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748 -109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753 -110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756784 | etot = -17.2920302039039 -111000 ekin = 2.32472851347632 | erot = 2.09554567134105 | epot = -22.3756448055424 | etot = -17.955370620725 -112000 ekin = 2.91126509700492 | erot = 1.8278781240038 | epot = -22.2278235937356 | etot = -17.4886803727269 -113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062 -114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124 -115000 ekin = 3.0542495603856 | erot = 1.72370226125566 | epot = -22.3530732875163 | etot = -17.575121465875 -116000 ekin = 3.19934505541307 | erot = 3.20304074939432 | epot = -22.4112422200445 | etot = -16.0088564152371 -117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 -118000 ekin = 3.21704225120818 | erot = 1.46425401673931 | epot = -22.2864155249032 | etot = -17.6051192569557 -119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526 -120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749 -121000 ekin = 1.94013950333198 | erot = 3.08987281123525 | epot = -22.1565667857742 | etot = -17.126554471207 -122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667 -123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793 -124000 ekin = 2.73468934475335 | erot = 1.93313584543739 | epot = -22.378088078826 | etot = -17.7102628886353 -125000 ekin = 2.77507735763211 | erot = 1.95244582221334 | epot = -22.3863676939847 | etot = -17.6588445141392 -126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352 -127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372 -128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.8782564369311 -129000 ekin = 2.51522192674941 | erot = 2.38822614049102 | epot = -22.396225517968 | etot = -17.4927774507275 -130000 ekin = 1.61191166117177 | erot = 2.81688343133435 | epot = -22.341565060394 | etot = -17.9127699678878 -131000 ekin = 2.29569747740708 | erot = 2.2886876976091 | epot = -22.2184139794107 | etot = -17.6340288043945 -132000 ekin = 2.97393694467802 | erot = 2.3613525440602 | epot = -22.1410658382525 | etot = -16.8057763495143 -133000 ekin = 2.01357676743257 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582 -134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995 -135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033532 -136000 ekin = 1.63631696233012 | erot = 2.13166656554854 | epot = -22.0879615470249 | etot = -18.3199780191463 -137000 ekin = 2.36040439516093 | erot = 1.93785486632901 | epot = -22.1234845924018 | etot = -17.8252253309118 -138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 -139000 ekin = 3.17560544591524 | erot = 2.24933296614107 | epot = -22.2966418842012 | etot = -16.8717034721449 -140000 ekin = 2.24781162873235 | erot = 3.05934139328612 | epot = -22.4681108223249 | etot = -17.1609578003064 -141000 ekin = 1.89078628042285 | erot = 3.13246933186326 | epot = -22.730922227649 | etot = -17.7076666153629 -142000 ekin = 2.51033894675651 | erot = 2.4942894309123 | epot = -22.8404165502847 | etot = -17.8357881726159 -143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890738 | etot = -17.7017158360679 -144000 ekin = 1.9307425487964 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 -145000 ekin = 1.82681171280412 | erot = 1.73674169257736 | epot = -22.6628534675149 | etot = -19.0993000621335 -146000 ekin = 2.42423538163981 | erot = 2.0908776294658 | epot = -22.6072904345337 | etot = -18.0921774234281 -147000 ekin = 1.44607209743073 | erot = 1.8801263906251 | epot = -22.5001275476876 | etot = -19.1739290596318 -148000 ekin = 1.9349809420382 | erot = 2.57774390934154 | epot = -22.4721664357448 | etot = -17.9594415843651 -149000 ekin = 2.02370265642699 | erot = 3.3179576458013 | epot = -22.3745153112138 | etot = -17.0328550089855 -150000 ekin = 2.48124469844233 | erot = 2.68185291250579 | epot = -22.1950329772129 | etot = -17.0319353662648 -151000 ekin = 2.76319440452884 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909 -152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933 -153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469878 | etot = -16.7929760256497 -154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490634 | etot = -17.1401142540543 -155000 ekin = 1.95766873014157 | erot = 2.67064554154836 | epot = -21.7315745360126 | etot = -17.1032602643227 -156000 ekin = 2.69830438989808 | erot = 2.24987636164771 | epot = -21.7962907570244 | etot = -16.8481100054786 -157000 ekin = 3.89340900899948 | erot = 2.73733315325155 | epot = -21.8437967078712 | etot = -15.2130545456202 -158000 ekin = 2.84737207100033 | erot = 2.70157958556583 | epot = -21.878244439129 | etot = -16.3292927825628 -159000 ekin = 3.1312088996125 | erot = 2.65375527842548 | epot = -21.8350703791794 | etot = -16.0501062011414 -160000 ekin = 2.54316260055464 | erot = 3.27950281054041 | epot = -21.8888467298127 | etot = -16.0661813187176 -161000 ekin = 2.49549109190181 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 -162000 ekin = 3.05200272259994 | erot = 2.59164651185653 | epot = -21.8439750046483 | etot = -16.2003257701918 -163000 ekin = 3.30374280597553 | erot = 2.24193960212662 | epot = -21.8717863279577 | etot = -16.3261039198555 -164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 -165000 ekin = 2.48919804649027 | erot = 2.59105984700639 | epot = -21.7395563276218 | etot = -16.6592984341251 -166000 ekin = 2.14880495285182 | erot = 3.05770380831398 | epot = -21.6850566092694 | etot = -16.4785478481036 -167000 ekin = 2.78181890034675 | erot = 2.90402826001928 | epot = -21.5971987360122 | etot = -15.9113515756462 -168000 ekin = 1.74726050172142 | erot = 2.76898886506121 | epot = -21.490566893224 | etot = -16.9743175264414 -169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 -170000 ekin = 1.69364478039988 | erot = 2.87928997590297 | epot = -21.4668806356843 | etot = -16.8939458793814 -171000 ekin = 2.14879448642638 | erot = 1.61442218455815 | epot = -21.3172106430715 | etot = -17.553993972087 -172000 ekin = 1.68431962963431 | erot = 2.36087816720612 | epot = -21.1539793618528 | etot = -17.1087815650124 -173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 -174000 ekin = 2.49611606122761 | erot = 3.09665692560806 | epot = -20.9460348670979 | etot = -15.3532618802622 -175000 ekin = 2.61673440848865 | erot = 2.88720331620426 | epot = -20.8525764091519 | etot = -15.348638684459 -176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 -177000 ekin = 2.83236394902013 | erot = 2.81489135382763 | epot = -20.925759607446 | etot = -15.2785043045983 -178000 ekin = 3.17804494293424 | erot = 1.88346790512585 | epot = -21.0677853312893 | etot = -16.0062724832292 -179000 ekin = 2.33267448424065 | erot = 2.85731052069525 | epot = -21.1181390109479 | etot = -15.928154006012 -180000 ekin = 2.39061531304011 | erot = 2.93791308776 | epot = -21.1146449531392 | etot = -15.786116552339 -181000 ekin = 2.79990361156737 | erot = 3.28891520287386 | epot = -21.0834365456108 | etot = -14.9946177311695 -182000 ekin = 3.02616507870526 | erot = 2.3341432703009 | epot = -21.0600545808659 | etot = -15.6997462318597 -183000 ekin = 2.45290144562467 | erot = 2.21141617846262 | epot = -20.911866387917 | etot = -16.2475487638297 -184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259 -185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335 -186000 ekin = 2.07303044902321 | erot = 3.15122816264525 | epot = -20.4965070011281 | etot = -15.2722483894597 -187000 ekin = 2.44319481307615 | erot = 1.92784212082443 | epot = -20.5124982035642 | etot = -16.1414612696636 -188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 -189000 ekin = 1.68047280237829 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 -190000 ekin = 1.97184665786397 | erot = 2.95271452778009 | epot = -20.6376534135265 | etot = -15.7130922278825 -191000 ekin = 2.30626539196432 | erot = 2.64854814117512 | epot = -20.6037323569656 | etot = -15.6489188238262 -192000 ekin = 3.54976671698926 | erot = 2.91090725702116 | epot = -20.5525508832509 | etot = -14.0918769092405 -193000 ekin = 2.63938438600422 | erot = 3.14409581682352 | epot = -20.5892132844066 | etot = -14.8057330815789 -194000 ekin = 2.67903757365037 | erot = 2.30768318132376 | epot = -20.4753987179501 | etot = -15.488677962976 -195000 ekin = 1.89257615363314 | erot = 2.64508051866103 | epot = -20.4197880125065 | etot = -15.8821313402123 -196000 ekin = 2.29151017050607 | erot = 2.32636787964875 | epot = -20.4440761857987 | etot = -15.8261981356438 -197000 ekin = 2.48344018982905 | erot = 2.5654400941963 | epot = -20.516126938087 | etot = -15.4672466540616 -198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 -199000 ekin = 1.50729232131931 | erot = 2.19878124720506 | epot = -20.5584754599868 | etot = -16.8524018914625 -200000 ekin = 1.64236235330806 | erot = 2.46736341802316 | epot = -20.5387924113648 | etot = -16.4290666400336 -201000 ekin = 2.627066472214 | erot = 2.61321940355396 | epot = -20.6089911163939 | etot = -15.3687052406259 -202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733445 -203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999767 | etot = -16.9522376018069 -204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 -205000 ekin = 3.04603860094189 | erot = 3.24233043438682 | epot = -20.9297600758299 | etot = -14.6413910405012 -206000 ekin = 2.56775422508359 | erot = 2.20992928465512 | epot = -21.0192669133083 | etot = -16.2415834035696 -207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.151399026488 | etot = -15.2011488990915 -208000 ekin = 2.51159742060494 | erot = 2.22948191756652 | epot = -21.2942477400986 | etot = -16.5531684019271 -209000 ekin = 3.78908644724162 | erot = 2.17660742759513 | epot = -21.4499700336111 | etot = -15.4842761587743 -210000 ekin = 3.03133642129733 | erot = 2.21595982730352 | epot = -21.5648709610245 | etot = -16.3175747124237 -211000 ekin = 1.63075564056512 | erot = 2.12650387194819 | epot = -21.6099552204253 | etot = -17.852695707912 -212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303425 -213000 ekin = 2.70688282449408 | erot = 1.96666534072978 | epot = -22.1170796448084 | etot = -17.4435314795845 -214000 ekin = 2.88993887341392 | erot = 3.16392577542175 | epot = -22.1689844550676 | etot = -16.1151198062319 -215000 ekin = 2.59587305508913 | erot = 1.84775314628517 | epot = -22.0799472955547 | etot = -17.6363210941804 -216000 ekin = 2.59710486720184 | erot = 2.79170232594871 | epot = -22.123050002636 | etot = -16.7342428094855 -217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 -218000 ekin = 2.42608117861514 | erot = 2.42380011003409 | epot = -22.2442965405807 | etot = -17.3944152519314 -219000 ekin = 2.31038806457503 | erot = 2.64910389607574 | epot = -22.2862511100887 | etot = -17.3267591494379 -220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.2936253261379 | etot = -18.2465560861303 -221000 ekin = 2.0597604328414 | erot = 2.4617257870959 | epot = -22.2693428350923 | etot = -17.747856615155 -222000 ekin = 1.56778478035701 | erot = 2.12765432596982 | epot = -22.1639011265163 | etot = -18.4684620201895 -223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941083 | etot = -18.3655899469387 -224000 ekin = 2.59436846043989 | erot = 2.94714248251079 | epot = -22.1101977210218 | etot = -16.5686867780711 -225000 ekin = 3.30446830369106 | erot = 2.86069163428051 | epot = -22.1130335717329 | etot = -15.9478736337614 -226000 ekin = 3.03148439961004 | erot = 2.0857715841185 | epot = -22.1515480756285 | etot = -17.0342920918999 -227000 ekin = 2.52473737037052 | erot = 3.1515233037479 | epot = -22.2272979755786 | etot = -16.5510373014602 -228000 ekin = 2.32773029487822 | erot = 2.67887550863523 | epot = -22.3289846157579 | etot = -17.3223788122445 -229000 ekin = 2.908632187774 | erot = 2.89972099244786 | epot = -22.4590990625921 | etot = -16.6507458823703 -230000 ekin = 2.30901008738396 | erot = 3.48892218468534 | epot = -22.5811133380347 | etot = -16.7831810659654 -231000 ekin = 2.09445974553368 | erot = 3.10137653837903 | epot = -22.6273628788262 | etot = -17.4315265949135 -232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.5092350066619 -233000 ekin = 2.31469131808302 | erot = 2.82702779723524 | epot = -22.573468078272 | etot = -17.4317489629538 -234000 ekin = 2.08691986790862 | erot = 2.09006771152617 | epot = -22.5768924885421 | etot = -18.3999049091073 -235000 ekin = 2.43602788311011 | erot = 2.79756094595935 | epot = -22.5841308018507 | etot = -17.3505419727812 -236000 ekin = 2.93232983655883 | erot = 3.05945149934941 | epot = -22.5011281720659 | etot = -16.5093468361576 -237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414794 | etot = -15.8951986439541 -238000 ekin = 2.4674995923353 | erot = 2.31630563795609 | epot = -22.3210409459325 | etot = -17.5372357156411 -239000 ekin = 2.10887317283391 | erot = 2.47562990634415 | epot = -22.3008221039947 | etot = -17.7163190248166 -240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436816 | etot = -17.8686892985802 -241000 ekin = 1.93966929781469 | erot = 1.41063904300121 | epot = -22.2367099354244 | etot = -18.8864015946085 -242000 ekin = 3.03220831764684 | erot = 2.02809667614523 | epot = -22.2529237351145 | etot = -17.1926187413224 -243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.2768680265869 | etot = -17.6418954019858 -244000 ekin = 1.94630661585721 | erot = 2.3722540427007 | epot = -22.2272698315535 | etot = -17.9087091729956 -245000 ekin = 2.21268964174709 | erot = 2.75899365563147 | epot = -22.1926413343766 | etot = -17.2209580369981 -246000 ekin = 2.07547606015104 | erot = 2.22089229769683 | epot = -22.119471822751 | etot = -17.8231034649032 -247000 ekin = 1.58341517009487 | erot = 3.06778333448391 | epot = -22.0033087190277 | etot = -17.3521102144489 -248000 ekin = 2.1365138975527 | erot = 3.53502738921423 | epot = -21.8495423719646 | etot = -16.1780010851977 -249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.813933670884 | etot = -16.3492775329113 -250000 ekin = 2.39365756609179 | erot = 2.39580124119371 | epot = -21.767733544404 | etot = -16.9782747371185 -251000 ekin = 1.2828204065042 | erot = 2.24293125468609 | epot = -21.7209613352709 | etot = -18.1952096740806 -252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.715743646839 | etot = -17.8100706616851 -253000 ekin = 2.15844787240193 | erot = 2.59910839140098 | epot = -21.6939194867273 | etot = -16.9363632229244 -254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 -255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217887 | etot = -17.3472605674348 -256000 ekin = 2.90570988017011 | erot = 2.61779108741197 | epot = -21.6304219101588 | etot = -16.1069209425767 -257000 ekin = 2.87227426842454 | erot = 2.08598550349753 | epot = -21.5998306482426 | etot = -16.6415708763206 -258000 ekin = 2.06365418401471 | erot = 2.33103720962373 | epot = -21.5019981919811 | etot = -17.1073067983427 -259000 ekin = 2.23106413601668 | erot = 2.88992031738565 | epot = -21.4929751490585 | etot = -16.3719906956562 -260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710747 | etot = -16.5945235013183 -261000 ekin = 2.09140199827797 | erot = 2.40209752473156 | epot = -21.4076397934529 | etot = -16.9141402704433 -262000 ekin = 2.36091906713393 | erot = 2.66652490187927 | epot = -21.359937125592 | etot = -16.3324931565788 -263000 ekin = 2.2112169796158 | erot = 2.73059503173094 | epot = -21.4187723839513 | etot = -16.4769603726046 -264000 ekin = 2.28961718487933 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213783 -265000 ekin = 1.71596203334806 | erot = 1.76104932073225 | epot = -21.2034176623527 | etot = -17.7264063082724 -266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.0818656942669 | etot = -16.4727345233107 -267000 ekin = 2.81393895925601 | erot = 2.14232705328249 | epot = -21.1259701200622 | etot = -16.1697041075237 -268000 ekin = 3.10191854871686 | erot = 2.80451383793942 | epot = -21.0933882633302 | etot = -15.1869558766739 -269000 ekin = 3.52550118014125 | erot = 2.35973600910593 | epot = -21.0585255577117 | etot = -15.1732883684645 -270000 ekin = 3.50731584216641 | erot = 1.86855463358785 | epot = -21.093710946541 | etot = -15.7178404707867 -271000 ekin = 3.5675331453682 | erot = 2.0823459971557 | epot = -21.1717850302959 | etot = -15.521905887772 -272000 ekin = 2.43382567191708 | erot = 3.09591378837425 | epot = -21.2584464912718 | etot = -15.7287070309805 -273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267283 | etot = -15.8198101252889 -274000 ekin = 2.46408091312732 | erot = 2.01407385193325 | epot = -21.3513679347441 | etot = -16.8732131696836 -275000 ekin = 2.45653813926169 | erot = 3.06780010281641 | epot = -21.3769507768006 | etot = -15.8526125347225 -276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634473 | etot = -15.671656654278 -277000 ekin = 2.21394865880382 | erot = 2.19504097967885 | epot = -21.2606836087454 | etot = -16.8516939702627 -278000 ekin = 2.75723780567064 | erot = 3.25107227641375 | epot = -21.1755556732391 | etot = -15.1672455911547 -279000 ekin = 2.50738352588257 | erot = 1.80312795092014 | epot = -21.119949297869 | etot = -16.8094378210662 -280000 ekin = 2.35419479075042 | erot = 1.7566104351529 | epot = -21.0612865360217 | etot = -16.9504813101184 -281000 ekin = 2.54091624756361 | erot = 2.29354970120309 | epot = -21.0950091005497 | etot = -16.260543151783 -282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565004 | etot = -15.8039359123607 -283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.403161576838 | etot = -16.7355123400928 -284000 ekin = 2.50149529685552 | erot = 3.12894850572552 | epot = -21.5256946024495 | etot = -15.8952507998684 -285000 ekin = 2.42104861452631 | erot = 1.7773884250687 | epot = -21.6343236201921 | etot = -17.4358865805971 -286000 ekin = 1.95703367775988 | erot = 2.02947038358402 | epot = -21.6777606373854 | etot = -17.6912565760415 -287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.7096788412169 | etot = -16.568380404839 -288000 ekin = 2.18408141161779 | erot = 1.69724000161796 | epot = -21.6059228036045 | etot = -17.7246013903687 -289000 ekin = 2.32975723406079 | erot = 1.67288237726622 | epot = -21.4690249265465 | etot = -17.4663853152195 -290000 ekin = 2.22773933829104 | erot = 2.00568808096403 | epot = -21.3936416309443 | etot = -17.1602142116892 -291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.320309661152 | etot = -17.177035687735 -292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.2225710152689 | etot = -16.7246163579074 -293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.1503112105659 | etot = -17.1319968622797 -294000 ekin = 2.15249843510191 | erot = 2.17548638187737 | epot = -21.1209057143321 | etot = -16.7929208973528 -295000 ekin = 2.13417246804068 | erot = 2.31578295657371 | epot = -21.023273761855 | etot = -16.5733183372406 -296000 ekin = 1.52381700282724 | erot = 2.92433462308731 | epot = -21.0839283123442 | etot = -16.6357766864297 -297000 ekin = 2.45165869902145 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011252 -298000 ekin = 1.77920935759369 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140465 -299000 ekin = 1.87538650376616 | erot = 1.65135039658661 | epot = -21.119277949862 | etot = -17.5925410495092 -300000 ekin = 2.3167056751994 | erot = 1.510902648654 | epot = -21.178913099451 | etot = -17.3513047755976 -301000 ekin = 2.00567209290794 | erot = 2.01270349508404 | epot = -21.2857234594098 | etot = -17.2673478714178 -302000 ekin = 1.78598592595272 | erot = 2.2354055492879 | epot = -21.3905601140029 | etot = -17.3691686387622 -303000 ekin = 2.73278841880507 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 -304000 ekin = 2.5809493598196 | erot = 2.00558555026353 | epot = -21.400198286629 | etot = -16.8136633765459 -305000 ekin = 2.43647384348742 | erot = 2.28275438290435 | epot = -21.3863075230184 | etot = -16.6670792966266 -306000 ekin = 2.14332823539982 | erot = 2.4338461634411 | epot = -21.3233075109442 | etot = -16.7461331121032 -307000 ekin = 3.21424191196812 | erot = 3.27591538479569 | epot = -21.289790084126 | etot = -14.7996327873622 -308000 ekin = 3.45838026839176 | erot = 2.68116130354006 | epot = -21.3419403426811 | etot = -15.2023987707493 -309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 -310000 ekin = 2.50977269558789 | erot = 2.34824464102402 | epot = -21.4648074532888 | etot = -16.6067901166769 -311000 ekin = 2.57488628819259 | erot = 2.293754673538 | epot = -21.5151382155269 | etot = -16.6464972537963 -312000 ekin = 2.09623150906876 | erot = 2.93795890592974 | epot = -21.6260240426366 | etot = -16.5918336276381 -313000 ekin = 1.8184499729194 | erot = 2.28463898505893 | epot = -21.6999003790643 | etot = -17.5968114210859 -314000 ekin = 2.3228324174232 | erot = 2.19580475273396 | epot = -21.6870491287185 | etot = -17.1684119585613 -315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193873 -316000 ekin = 2.1657114199577 | erot = 3.03124199276298 | epot = -21.7430929234306 | etot = -16.5461395107099 -317000 ekin = 2.42793755919909 | erot = 3.57187833839244 | epot = -21.8303487369249 | etot = -15.8305328393334 -318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 -319000 ekin = 2.35032973997068 | erot = 3.16078759112674 | epot = -22.0387665246751 | etot = -16.5276491935776 -320000 ekin = 1.78202525445684 | erot = 2.83297321443624 | epot = -22.1187616541783 | etot = -17.5037631852852 -321000 ekin = 2.87441941784728 | erot = 2.26223197636944 | epot = -22.1065455913123 | etot = -16.9698941970956 -322000 ekin = 2.79013397204362 | erot = 2.68769432639935 | epot = -22.1121405540937 | etot = -16.6343122556507 -323000 ekin = 2.070121980457 | erot = 2.31830584817612 | epot = -22.1539458855415 | etot = -17.7655180569083 -324000 ekin = 2.58383941134683 | erot = 2.58296807603305 | epot = -22.1539753505051 | etot = -16.9871678631253 -325000 ekin = 3.43451304817783 | erot = 2.45405386180802 | epot = -21.938960387404 | etot = -16.0503934774181 -326000 ekin = 3.49680929786584 | erot = 2.85196633398113 | epot = -21.8204400999953 | etot = -15.4716644681484 -327000 ekin = 2.68799300805475 | erot = 2.21805195956654 | epot = -21.7892073548558 | etot = -16.8831623872345 -328000 ekin = 1.81477491971657 | erot = 2.35891534842888 | epot = -21.7275637950057 | etot = -17.5538735268602 -329000 ekin = 2.19319322627006 | erot = 2.40717958919081 | epot = -21.6826095784948 | etot = -17.0822367630339 -330000 ekin = 1.87131927244382 | erot = 2.03694340108429 | epot = -21.5934239674847 | etot = -17.6851612939566 -331000 ekin = 2.37197683084608 | erot = 1.80087022346348 | epot = -21.5641185835514 | etot = -17.3912715292419 -332000 ekin = 1.69601394569048 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 -333000 ekin = 1.59867443991714 | erot = 2.14911483871162 | epot = -21.7162173059518 | etot = -17.9684280273231 -334000 ekin = 2.25811733625553 | erot = 2.62323988136568 | epot = -21.7749416190679 | etot = -16.8935844014467 -335000 ekin = 2.93433632601273 | erot = 3.10350297573268 | epot = -21.7966831809595 | etot = -15.7588438792141 -336000 ekin = 2.76337640462581 | erot = 2.54930710489019 | epot = -21.7180312833467 | etot = -16.4053477738307 -337000 ekin = 3.19235531401951 | erot = 3.87146146874103 | epot = -21.8022396262892 | etot = -14.7384228435286 -338000 ekin = 2.33305125173566 | erot = 2.13094194678887 | epot = -21.8068682042896 | etot = -17.3428750057651 -339000 ekin = 1.71673308889604 | erot = 2.30964121170968 | epot = -21.7941224580796 | etot = -17.7677481574739 -340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880973 -341000 ekin = 1.69465464335694 | erot = 3.18694861883744 | epot = -21.7067352043109 | etot = -16.8251319421165 -342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 -343000 ekin = 3.08243814047349 | erot = 2.9217466333323 | epot = -21.5855979229594 | etot = -15.5814131491536 -344000 ekin = 2.94964594107348 | erot = 3.10231272046816 | epot = -21.5506154266351 | etot = -15.4986567650935 -345000 ekin = 2.34525111670595 | erot = 2.88045261854212 | epot = -21.530734043011 | etot = -16.3050303077629 -346000 ekin = 2.03136740406842 | erot = 3.44352096435563 | epot = -21.4703041890966 | etot = -15.9954158206726 -347000 ekin = 2.34515762081498 | erot = 1.91414074840886 | epot = -21.3488386855954 | etot = -17.0895403163716 -348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048 -349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052 -350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475 -351000 ekin = 2.2787342054874 | erot = 2.85568682453813 | epot = -21.3165609660186 | etot = -16.182139935993 -352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 -353000 ekin = 1.74748047732915 | erot = 2.14191122851256 | epot = -21.3195625770357 | etot = -17.430170871194 -354000 ekin = 2.30492780756568 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567612 -355000 ekin = 2.32493886573112 | erot = 2.38411746089983 | epot = -21.339340741587 | etot = -16.6302844149561 -356000 ekin = 2.9749649543268 | erot = 2.9916655517553 | epot = -21.2468948072712 | etot = -15.2802643011891 -357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 -358000 ekin = 2.06637919290965 | erot = 1.9076530715578 | epot = -21.2447441674953 | etot = -17.2707119030278 -359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 -360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095033 -361000 ekin = 2.41850555983882 | erot = 2.39054736245265 | epot = -21.2133787743639 | etot = -16.4043258520724 -362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 -363000 ekin = 3.21904252076974 | erot = 1.79717950163013 | epot = -21.2620537293498 | etot = -16.24583170695 -364000 ekin = 2.9845697448498 | erot = 2.18316673460243 | epot = -21.2883338312843 | etot = -16.120597351832 -365000 ekin = 2.49427392981412 | erot = 2.31205455481896 | epot = -21.4001153296815 | etot = -16.5937868450484 -366000 ekin = 2.61706523565788 | erot = 2.20229130507574 | epot = -21.4506718008962 | etot = -16.6313152601626 -367000 ekin = 2.24650816549397 | erot = 1.87906237362998 | epot = -21.5207044850599 | etot = -17.3951339459359 -368000 ekin = 2.46672276241562 | erot = 2.37638546053105 | epot = -21.5628581383216 | etot = -16.7197499153749 -369000 ekin = 2.03614635149851 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 -370000 ekin = 2.13410724028005 | erot = 2.17304603842012 | epot = -21.7343761700058 | etot = -17.4272228913057 -371000 ekin = 2.21722409826115 | erot = 2.11058746733929 | epot = -21.6422617131998 | etot = -17.3144501475994 -372000 ekin = 1.88083333566673 | erot = 1.90617172826127 | epot = -21.6005499693118 | etot = -17.8135449053838 -373000 ekin = 1.98298204516521 | erot = 1.78267682128409 | epot = -21.5708808628646 | etot = -17.8052219964153 -374000 ekin = 2.88981201933268 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 -375000 ekin = 2.31951869092549 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 -376000 ekin = 2.60113015271722 | erot = 2.31181306588444 | epot = -21.34681055463 | etot = -16.4338673360283 -377000 ekin = 2.23867315344604 | erot = 1.65923992926403 | epot = -21.2611852709131 | etot = -17.363272188203 -378000 ekin = 2.38125181613766 | erot = 2.54002618279121 | epot = -21.2390275318703 | etot = -16.3177495329414 -379000 ekin = 2.06952281308678 | erot = 2.11888196225292 | epot = -21.194025606577 | etot = -17.0056208312373 -380000 ekin = 2.59961269461524 | erot = 2.3751200788503 | epot = -21.1885781090515 | etot = -16.2138453355859 -381000 ekin = 2.42019573552876 | erot = 2.20667402504614 | epot = -21.1989968748535 | etot = -16.5721271142786 -382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441545 | etot = -15.8984969734449 -383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644322 -384000 ekin = 2.43156675693926 | erot = 2.00097327452753 | epot = -21.3434156392382 | etot = -16.9108756077714 -385000 ekin = 1.95152101616516 | erot = 3.28345377140313 | epot = -21.4173973675698 | etot = -16.1824225800015 -386000 ekin = 2.10919215730741 | erot = 2.90700736383436 | epot = -21.3963452767614 | etot = -16.3801457556197 -387000 ekin = 2.34448447096483 | erot = 2.50155013212484 | epot = -21.3487258248084 | etot = -16.5026912217187 -388000 ekin = 2.71771591111729 | erot = 2.76803950274557 | epot = -21.3515918112166 | etot = -15.8658363973537 -389000 ekin = 3.06825183100775 | erot = 3.06148533146046 | epot = -21.4826430036711 | etot = -15.3529058412029 -390000 ekin = 2.56997560639923 | erot = 2.05646161654304 | epot = -21.5623801506968 | etot = -16.9359429277546 -391000 ekin = 2.1110114400687 | erot = 2.44612603817531 | epot = -21.6052888202632 | etot = -17.0481513420191 -392000 ekin = 2.58328475785099 | erot = 2.75249392862464 | epot = -21.7336094646938 | etot = -16.3978307782182 -393000 ekin = 2.03977041996533 | erot = 1.67448219405536 | epot = -21.8740604202474 | etot = -18.1598078062267 -394000 ekin = 2.1229408356241 | erot = 2.43410977254954 | epot = -21.9094739378951 | etot = -17.3524233297214 -395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 -396000 ekin = 3.18909661029635 | erot = 1.62675064803775 | epot = -21.8520000277039 | etot = -17.0361527693698 -397000 ekin = 2.39161566907255 | erot = 2.17052346752458 | epot = -21.7939512244376 | etot = -17.2318120878404 -398000 ekin = 2.29946433742664 | erot = 2.18115834594542 | epot = -21.7285069861955 | etot = -17.2478843028235 -399000 ekin = 2.65449075133045 | erot = 2.80318185995816 | epot = -21.6503181327212 | etot = -16.1926455214325 -400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276795 -401000 ekin = 2.35073130822393 | erot = 3.1229922205774 | epot = -21.6675586342212 | etot = -16.1938351054199 -402000 ekin = 3.95550191914708 | erot = 3.58855023837881 | epot = -21.5840051268208 | etot = -14.0399529692949 -403000 ekin = 3.59615502379622 | erot = 3.44558176696768 | epot = -21.5781150073617 | etot = -14.5363782165978 -404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641303 | etot = -16.1093505628483 -405000 ekin = 2.77241560720113 | erot = 3.10596549510783 | epot = -21.704678917892 | etot = -15.826297815583 -406000 ekin = 2.33934923007339 | erot = 2.04671975867729 | epot = -21.819104286388 | etot = -17.4330352976373 -407000 ekin = 2.34277955096234 | erot = 1.89301717692526 | epot = -21.8450916691373 | etot = -17.6092949412497 -408000 ekin = 1.91561948833426 | erot = 2.19551604353608 | epot = -21.8744041835349 | etot = -17.7632686516646 -409000 ekin = 1.98819074442449 | erot = 1.93870533007334 | epot = -21.921903026697 | etot = -17.9950069521992 -410000 ekin = 1.59047218684375 | erot = 1.93259851333214 | epot = -21.969890787558 | etot = -18.4468200873821 -411000 ekin = 1.88305362601542 | erot = 2.47249081001963 | epot = -22.0985208042931 | etot = -17.742976368258 -412000 ekin = 2.51301623282815 | erot = 2.67550740966365 | epot = -22.2078537029906 | etot = -17.0193300604988 -413000 ekin = 2.81407439938451 | erot = 3.21402559358062 | epot = -22.1310120840187 | etot = -16.1029120910536 -414000 ekin = 2.79247479268938 | erot = 2.73425265524033 | epot = -22.0977113063587 | etot = -16.570983858429 -415000 ekin = 2.47916660937974 | erot = 2.2538291443672 | epot = -22.1646477745644 | etot = -17.4316520208175 -416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 -417000 ekin = 3.95877285814837 | erot = 2.43917045295873 | epot = -22.0789469190762 | etot = -15.6810036079691 -418000 ekin = 2.77978041892218 | erot = 2.67961998913593 | epot = -21.9429456651673 | etot = -16.4835452571092 -419000 ekin = 2.38024484823696 | erot = 2.99229133054455 | epot = -21.8677152868896 | etot = -16.4951791081081 -420000 ekin = 1.80871194953159 | erot = 1.84151089264678 | epot = -21.8596865313185 | etot = -18.2094636891401 -421000 ekin = 1.25971024821532 | erot = 1.84154088985399 | epot = -21.8144945739243 | etot = -18.713243435855 -422000 ekin = 1.38801644153196 | erot = 2.76287955544763 | epot = -21.9448046693442 | etot = -17.7939086723646 -423000 ekin = 1.61378102360038 | erot = 3.08643589903684 | epot = -21.9876910184367 | etot = -17.2874740957995 -424000 ekin = 2.38187559636676 | erot = 2.03497345340564 | epot = -22.0529622043822 | etot = -17.6361131546098 -425000 ekin = 2.30172600419957 | erot = 2.56124787306544 | epot = -22.0909144547264 | etot = -17.2279405774613 -426000 ekin = 2.08135734353848 | erot = 3.11029155110106 | epot = -22.0318884881515 | etot = -16.8402395935119 -427000 ekin = 2.14905284759742 | erot = 2.44063059706749 | epot = -21.9221859408584 | etot = -17.3325024961935 -428000 ekin = 1.77884336055357 | erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967214 -429000 ekin = 1.64634843235491 | erot = 2.54977814749917 | epot = -21.8505053104909 | etot = -17.6543787306368 -430000 ekin = 2.66566369380165 | erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877 -431000 ekin = 2.77262842672213 | erot = 1.57008239418362 | epot = -21.8682859290024 | etot = -17.5255751080967 -432000 ekin = 2.55459213758159 | erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032472 -433000 ekin = 1.99645419170627 | erot = 2.46386731011038 | epot = -21.9426115259012 | etot = -17.4822900240846 -434000 ekin = 3.03855037499723 | erot = 2.70114732868002 | epot = -22.0521183162706 | etot = -16.3124206125934 -435000 ekin = 3.56249359412514 | erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758 -436000 ekin = 2.9919519436941 | erot = 2.00780906096746 | epot = -22.1944569501235 | etot = -17.194695945462 -437000 ekin = 3.22983002449305 | erot = 1.78457838368284 | epot = -22.2079862630257 | etot = -17.1935778548498 -438000 ekin = 2.89357954274282 | erot = 1.84712438388029 | epot = -22.1640149633625 | etot = -17.4233110367394 -439000 ekin = 2.43548109922482 | erot = 2.69725667220989 | epot = -22.15552566419 | etot = -17.0227878927552 -440000 ekin = 2.2623759777343 | erot = 3.0053291392984 | epot = -22.1911581748161 | etot = -16.9234530577834 -441000 ekin = 2.91169601545459 | erot = 2.87109172357543 | epot = -22.3349024428918 | etot = -16.5521147038618 -442000 ekin = 2.09099397022228 | erot = 1.73520313922453 | epot = -22.4051258365299 | etot = -18.5789287270831 -443000 ekin = 1.89190436364779 | erot = 2.00338805773041 | epot = -22.4571595679749 | etot = -18.5618671465967 -444000 ekin = 2.07260612589383 | erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806 -445000 ekin = 2.10794043544074 | erot = 2.27849500108989 | epot = -22.5289113655649 | etot = -18.1424759290343 -446000 ekin = 2.43249129570082 | erot = 2.85798785841701 | epot = -22.5578450371516 | etot = -17.2673658830337 -447000 ekin = 2.18427449291498 | erot = 2.99487058702881 | epot = -22.633209665243 | etot = -17.4540645852992 -448000 ekin = 2.33125251154888 | erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484 -449000 ekin = 2.34830834177129 | erot = 2.93433423081578 | epot = -22.6524261630772 | etot = -17.3697835904901 -450000 ekin = 1.83059864091627 | erot = 1.69583085832556 | epot = -22.5959718193007 | etot = -19.0695423200588 -451000 ekin = 1.97008420530444 | erot = 1.93005789483906 | epot = -22.6042016377466 | etot = -18.7040595376031 -452000 ekin = 1.36031716300771 | erot = 1.88416646481667 | epot = -22.5654500281941 | etot = -19.3209664003698 -453000 ekin = 2.08394677326601 | erot = 2.55637003071468 | epot = -22.3996731437447 | etot = -17.759356339764 -454000 ekin = 1.46122132979162 | erot = 2.1932504558799 | epot = -22.2559783518549 | etot = -18.6015065661834 -455000 ekin = 1.66159562683808 | erot = 2.72214658377912 | epot = -22.1100881227337 | etot = -17.7263459121165 -456000 ekin = 2.35139002285135 | erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084 -457000 ekin = 2.02337666353787 | erot = 2.36288174917835 | epot = -21.9870419865869 | etot = -17.6007835738707 -458000 ekin = 1.74388716034853 | erot = 2.25704341258625 | epot = -22.0124765184275 | etot = -18.0115459454927 -459000 ekin = 2.51302694941202 | erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315 -460000 ekin = 2.20235980851235 | erot = 2.00073208070752 | epot = -22.0624281815267 | etot = -17.8593362923069 -461000 ekin = 2.27697813860512 | erot = 2.92153186175593 | epot = -22.0043780203814 | etot = -16.8058680200203 -462000 ekin = 2.61751250591993 | erot = 1.79446367088042 | epot = -22.034566251344 | etot = -17.6225900745436 -463000 ekin = 2.59076396942114 | erot = 3.29959067151568 | epot = -21.9680597931617 | etot = -16.0777051522249 -464000 ekin = 2.18897688760924 | erot = 2.37342380725927 | epot = -21.9014176363544 | etot = -17.3390169414859 -465000 ekin = 2.55336811292171 | erot = 3.60208553232432 | epot = -21.8218243406516 | etot = -15.6663706954055 -466000 ekin = 1.98087073364117 | erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288 -467000 ekin = 1.63963444033068 | erot = 2.61720118783829 | epot = -21.9072568806945 | etot = -17.6504212525255 -468000 ekin = 1.11353612829142 | erot = 3.36362638075105 | epot = -21.9675488944805 | etot = -17.490386385438 -469000 ekin = 1.72228182007047 | erot = 2.77659856111655 | epot = -21.9967286251288 | etot = -17.4978482439417 -470000 ekin = 1.86957223270987 | erot = 2.88200736733016 | epot = -22.0532435258199 | etot = -17.3016639257798 -471000 ekin = 2.73889257490363 | erot = 2.33805868565127 | epot = -22.1018048913227 | etot = -17.0248536307678 -472000 ekin = 2.69336835751318 | erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133 -473000 ekin = 2.2834012228809 | erot = 2.08779065134065 | epot = -22.2062566289287 | etot = -17.8350647547071 -474000 ekin = 2.23753393343421 | erot = 2.18021358366907 | epot = -22.2186470965394 | etot = -17.8008995794361 -475000 ekin = 2.52144972759887 | erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907 -476000 ekin = 2.21750839437398 | erot = 1.76993465858266 | epot = -22.1228407781581 | etot = -18.1353977252014 -477000 ekin = 2.49639604606981 | erot = 2.38997154938614 | epot = -22.0914213950017 | etot = -17.2050537995458 -478000 ekin = 1.92476411077776 | erot = 2.05068061613981 | epot = -22.1165013146126 | etot = -18.141056587695 -479000 ekin = 2.27814065534966 | erot = 3.09902158675158 | epot = -22.1039609371193 | etot = -16.726798695018 -480000 ekin = 1.67684718675217 | erot = 2.75298455656157 | epot = -22.107572084908 | etot = -17.6777403415942 -481000 ekin = 1.82004035403442 | erot = 2.94243611851488 | epot = -22.0570042571709 | etot = -17.2945277846216 -482000 ekin = 2.15620792762657 | erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137 -483000 ekin = 1.49597937205778 | erot = 1.99748154603235 | epot = -21.9846691787552 | etot = -18.4912082606651 -484000 ekin = 1.84801031899852 | erot = 2.3383930614213 | epot = -22.057622803598 | etot = -17.8712194231781 -485000 ekin = 1.63994449952444 | erot = 2.49474020960602 | epot = -22.0873319631203 | etot = -17.9526472539898 -486000 ekin = 1.86878710017944 | erot = 2.15121977781065 | epot = -22.0738722433192 | etot = -18.0538653653291 -487000 ekin = 2.36575535267025 | erot = 3.10125401276719 | epot = -22.1449283981519 | etot = -16.6779190327145 -488000 ekin = 2.28442246943194 | erot = 3.25683393002513 | epot = -22.0988506325681 | etot = -16.557594233111 -489000 ekin = 2.42271484675 | erot = 2.54542145912102 | epot = -22.0089541135478 | etot = -17.0408178076768 -490000 ekin = 2.15700463004959 | erot = 3.54046810332719 | epot = -21.9046622319151 | etot = -16.2071894985383 -491000 ekin = 2.21877065503535 | erot = 2.48745097433189 | epot = -21.7908019627883 | etot = -17.084580333421 -492000 ekin = 2.42517437413502 | erot = 2.76311171529555 | epot = -21.7601749752715 | etot = -16.5718888858409 -493000 ekin = 1.78704503482097 | erot = 2.27560531894265 | epot = -21.8193757259442 | etot = -17.7567253721806 -494000 ekin = 2.08676036701357 | erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129358 -495000 ekin = 2.13526814465422 | erot = 2.49327519100043 | epot = -21.9512664264056 | etot = -17.322723090751 -496000 ekin = 2.04396376951351 | erot = 2.616205394925 | epot = -21.9926597066748 | etot = -17.3324905422363 -497000 ekin = 2.5138400992253 | erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985 -498000 ekin = 2.15599563393455 | erot = 1.7954584756616 | epot = -21.8684844569259 | etot = -17.9170303473298 -499000 ekin = 3.01748439271979 | erot = 1.75754764004202 | epot = -21.8933218662966 | etot = -17.1182898335348 -500000 ekin = 2.75260982901106 | erot = 2.51842805388796 | epot = -21.8943946135574 | etot = -16.6233567306584 -501000 ekin = 2.67931288903133 | erot = 3.01160406637169 | epot = -21.7750232065095 | etot = -16.0841062511065 -502000 ekin = 1.89360306182664 | erot = 3.89791941021244 | epot = -21.6573468922303 | etot = -15.8658244201912 -503000 ekin = 1.79321931974651 | erot = 2.94204976962205 | epot = -21.4684952360274 | etot = -16.7332261466588 -504000 ekin = 1.67757593959819 | erot = 3.03667519772553 | epot = -21.3740498051044 | etot = -16.6597986677806 -505000 ekin = 2.71879314198246 | erot = 2.13553052885653 | epot = -21.3748517524097 | etot = -16.5205280815707 -506000 ekin = 2.26416011641767 | erot = 2.0398390357387 | epot = -21.3744734731022 | etot = -17.0704743209458 -507000 ekin = 3.1361217829786 | erot = 2.43598082432092 | epot = -21.4637546760327 | etot = -15.8916520687332 -508000 ekin = 2.50986106907072 | erot = 2.54739392181407 | epot = -21.6231060681634 | etot = -16.5658510772786 -509000 ekin = 2.11468804004737 | erot = 2.82565642150503 | epot = -21.7737120459513 | etot = -16.8333675843989 -510000 ekin = 2.15001055304937 | erot = 1.42727017491937 | epot = -21.8417870574445 | etot = -18.2645063294758 -511000 ekin = 2.52545394756595 | erot = 2.75161712587392 | epot = -21.9086876613652 | etot = -16.6316165879253 -512000 ekin = 2.30866784309731 | erot = 2.74554976662385 | epot = -21.9096028664776 | etot = -16.8553852567564 -513000 ekin = 2.48902345599678 | erot = 2.14823762928075 | epot = -21.8729373600799 | etot = -17.2356762748023 -514000 ekin = 2.80071109914887 | erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852 -515000 ekin = 2.54951114466539 | erot = 1.81830545608794 | epot = -22.1182236024141 | etot = -17.7504070016608 -516000 ekin = 2.82429114749713 | erot = 2.22223190254033 | epot = -22.2027443448738 | etot = -17.1562212948364 -517000 ekin = 2.0440652856654 | erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163811 -518000 ekin = 2.19098614618396 | erot = 2.7523349010516 | epot = -22.2209877154936 | etot = -17.2776666682581 -519000 ekin = 2.24036502705842 | erot = 2.22532553600967 | epot = -22.3180679614818 | etot = -17.8523773984137 -520000 ekin = 1.89058003919379 | erot = 2.20041260684313 | epot = -22.4024099853452 | etot = -18.3114173393082 -521000 ekin = 2.59235690452872 | erot = 1.87867658572832 | epot = -22.562076955749 | etot = -18.0910434654919 -522000 ekin = 3.47612340255834 | erot = 1.7709131526267 | epot = -22.6560013672146 | etot = -17.4089648120295 -523000 ekin = 2.8697331156896 | erot = 2.45931135481363 | epot = -22.7015468187877 | etot = -17.3725023482845 -524000 ekin = 2.43256318748704 | erot = 2.35726786724124 | epot = -22.6382055947878 | etot = -17.8483745400596 -525000 ekin = 1.5862220801759 | erot = 2.67712917770356 | epot = -22.6016118927226 | etot = -18.3382606348432 -526000 ekin = 1.68941966580457 | erot = 1.5638733848976 | epot = -22.5489288531345 | etot = -19.2956358024323 -527000 ekin = 2.25322718958956 | erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463171 -528000 ekin = 2.66412422381676 | erot = 2.81704928468163 | epot = -22.4249217233809 | etot = -16.9437482148825 -529000 ekin = 2.68379060052796 | erot = 3.01205280488721 | epot = -22.4295574265689 | etot = -16.7337140211537 -530000 ekin = 2.58073227215729 | erot = 2.12870295195894 | epot = -22.2883086480464 | etot = -17.5788734239302 -531000 ekin = 2.96770457160389 | erot = 2.35391742452841 | epot = -22.1856711738739 | etot = -16.8640491777416 -532000 ekin = 2.56038964370913 | erot = 2.30878740571672 | epot = -22.1997799918585 | etot = -17.3306029424327 -533000 ekin = 2.47143825522096 | erot = 2.96338918263318 | epot = -22.2065233272061 | etot = -16.7716958893519 -534000 ekin = 2.10112886915673 | erot = 2.06170735341251 | epot = -22.2366529232829 | etot = -18.0738167007137 -535000 ekin = 3.76894732289841 | erot = 2.64646203076619 | epot = -22.2276744548843 | etot = -15.8122651012197 -536000 ekin = 2.7696162230836 | erot = 1.95805234771211 | epot = -22.1654529173378 | etot = -17.4377843465421 -537000 ekin = 2.84154244437419 | erot = 2.62704512023094 | epot = -22.0849688339382 | etot = -16.6163812693331 -538000 ekin = 2.68442563578381 | erot = 2.11441739965432 | epot = -22.0125688846837 | etot = -17.2137258492456 -539000 ekin = 2.71421145807769 | erot = 2.40915133591281 | epot = -22.1313332530722 | etot = -17.0079704590817 -540000 ekin = 2.43518407250594 | erot = 2.49363815768251 | epot = -22.2749632551308 | etot = -17.3461410249423 -541000 ekin = 3.40444579850308 | erot = 2.79359613706622 | epot = -22.3466180642397 | etot = -16.1485761286704 -542000 ekin = 2.43275262454037 | erot = 2.8926712949891 | epot = -22.3556133688796 | etot = -17.0301894493501 -543000 ekin = 2.33375802900842 | erot = 2.87822266703542 | epot = -22.354503031092 | etot = -17.1425223350481 -544000 ekin = 2.20372430185484 | erot = 1.45976141003991 | epot = -22.3227611685585 | etot = -18.6592754566638 -545000 ekin = 2.44172510086271 | erot = 2.14426798374485 | epot = -22.3064237448696 | etot = -17.720430660262 -546000 ekin = 1.97339115566054 | erot = 2.22847557914697 | epot = -22.2636677476263 | etot = -18.0618010128188 -547000 ekin = 2.54002001617723 | erot = 1.88945501268906 | epot = -22.2158143598027 | etot = -17.7863393309365 -548000 ekin = 1.68526456618955 | erot = 1.65049155866197 | epot = -22.1214578510425 | etot = -18.785701726191 -549000 ekin = 1.87014690614356 | erot = 2.68376307045224 | epot = -22.3040985050477 | etot = -17.7501885284519 -550000 ekin = 1.81229877740871 | erot = 1.59166644509217 | epot = -22.4560870327802 | etot = -19.0521218102793 -551000 ekin = 2.18773128797504 | erot = 2.27087388044657 | epot = -22.5158361799812 | etot = -18.0572310115596 -552000 ekin = 2.05249497087455 | erot = 2.50761265901319 | epot = -22.5719393540102 | etot = -18.0118317241225 -553000 ekin = 2.95454924363313 | erot = 2.14558063826841 | epot = -22.6616695566088 | etot = -17.5615396747072 -554000 ekin = 2.82907288726943 | erot = 1.93583607418193 | epot = -22.8114472173086 | etot = -18.0465382558572 -555000 ekin = 2.39144194814065 | erot = 2.2690346714923 | epot = -22.8607776699892 | etot = -18.2003010503562 -556000 ekin = 2.29377130416531 | erot = 2.58082229477443 | epot = -22.9123559572369 | etot = -18.0377623582971 -557000 ekin = 2.83942594504113 | erot = 1.46630323732685 | epot = -22.9955247836668 | etot = -18.6897956012988 -558000 ekin = 2.74466783679159 | erot = 2.01704787654692 | epot = -23.0269943374553 | etot = -18.2652786241168 -559000 ekin = 3.32013685758138 | erot = 2.33070588278053 | epot = -23.0724440783111 | etot = -17.4216013379492 -560000 ekin = 3.06575014862304 | erot = 2.3240772361437 | epot = -23.058452120381 | etot = -17.6686247356143 -561000 ekin = 2.86678914129224 | erot = 2.08494050984238 | epot = -22.9757329649367 | etot = -18.0240033138021 -562000 ekin = 3.27279507804287 | erot = 2.51484206553918 | epot = -22.8763400547029 | etot = -17.0887029111208 -563000 ekin = 2.66038070150058 | erot = 1.64116530766161 | epot = -22.8496252506975 | etot = -18.5480792415353 -564000 ekin = 2.80463843262516 | erot = 2.5266606313835 | epot = -22.8040898690867 | etot = -17.4727908050781 -565000 ekin = 2.64623234011006 | erot = 2.04560086917498 | epot = -22.7528472206811 | etot = -18.061014011396 -566000 ekin = 2.31861442156789 | erot = 2.17941765713979 | epot = -22.7559143900141 | etot = -18.2578823113064 -567000 ekin = 1.93226018038665 | erot = 2.82020539323088 | epot = -22.7113049006743 | etot = -17.9588393270567 -568000 ekin = 2.20139908423163 | erot = 2.2173471641442 | epot = -22.7309883250972 | etot = -18.3122420767214 -569000 ekin = 2.47190977966691 | erot = 2.65968832242268 | epot = -22.6724326928842 | etot = -17.5408345907946 -570000 ekin = 2.43697670060318 | erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237 -571000 ekin = 2.89014026085716 | erot = 2.95617526869999 | epot = -22.6585089246084 | etot = -16.8121933950513 -572000 ekin = 1.93596118948626 | erot = 3.77290573984751 | epot = -22.617986049283 | etot = -16.9091191199493 -573000 ekin = 2.4045463471171 | erot = 2.31316721466246 | epot = -22.5941857447927 | etot = -17.8764721830131 -574000 ekin = 1.69171540489496 | erot = 2.32939319863948 | epot = -22.6485181547002 | etot = -18.6274095511658 -575000 ekin = 1.84147438222145 | erot = 1.86451086977537 | epot = -22.7257563443532 | etot = -19.0197710923563 -576000 ekin = 3.22125710715105 | erot = 2.95826776175095 | epot = -22.6735851458116 | etot = -16.4940602769096 -577000 ekin = 2.86653117003728 | erot = 2.88010628292138 | epot = -22.6061554079341 | etot = -16.8595179549754 -578000 ekin = 2.38032268318987 | erot = 2.76710196021751 | epot = -22.4015577816723 | etot = -17.2541331382649 -579000 ekin = 2.40088404436444 | erot = 1.99411758494037 | epot = -22.2441807849414 | etot = -17.8491791556366 -580000 ekin = 2.62022193893445 | erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804602 -581000 ekin = 2.04609920382364 | erot = 3.0202197191752 | epot = -21.9713515823037 | etot = -16.9050326593048 -582000 ekin = 2.17556767215606 | erot = 3.10885810822424 | epot = -21.8451828402321 | etot = -16.5607570598518 -583000 ekin = 2.12792577884129 | erot = 2.7142175246668 | epot = -21.8090540347999 | etot = -16.9669107312918 -584000 ekin = 2.99197492146328 | erot = 2.6185428756741 | epot = -21.8014711662179 | etot = -16.1909533690805 -585000 ekin = 2.41600413666429 | erot = 2.49968403996098 | epot = -21.7582079751419 | etot = -16.8425197985166 -586000 ekin = 3.57880609498067 | erot = 1.99026777936244 | epot = -21.7793800190221 | etot = -16.210306144679 -587000 ekin = 3.53569318795882 | erot = 1.96660845702856 | epot = -21.7574182658133 | etot = -16.255116620826 -588000 ekin = 2.80385841316338 | erot = 1.58927534150911 | epot = -21.7290695763864 | etot = -17.3359358217139 -589000 ekin = 2.31178332958482 | erot = 2.19605556561577 | epot = -21.7771889269559 | etot = -17.2693500317553 -590000 ekin = 2.57159955455667 | erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082718 -591000 ekin = 1.90027597697965 | erot = 3.80794292513097 | epot = -21.8693595444135 | etot = -16.1611406423028 -592000 ekin = 2.10287592275467 | erot = 2.85572724854609 | epot = -21.913245820329 | etot = -16.9546426490283 -593000 ekin = 1.6630679389305 | erot = 2.45937970675131 | epot = -21.9499391362603 | etot = -17.8274914905785 -594000 ekin = 1.85147249869391 | erot = 2.37596539021724 | epot = -22.0748010854883 | etot = -17.8473631965771 -595000 ekin = 1.62801913987931 | erot = 2.13760745860405 | epot = -22.2650343535207 | etot = -18.4994077550374 -596000 ekin = 1.8507787756783 | erot = 1.55277904845736 | epot = -22.3618759263936 | etot = -18.9583181022579 -597000 ekin = 2.21873580046471 | erot = 2.31247364510899 | epot = -22.4218283315557 | etot = -17.890618885982 -598000 ekin = 1.87152940931079 | erot = 3.02770945247868 | epot = -22.4928956008977 | etot = -17.5936567391082 -599000 ekin = 2.84160333456022 | erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599 -600000 ekin = 2.63824255094171 | erot = 2.13280883838531 | epot = -22.4361553764614 | etot = -17.6651039871344 -601000 ekin = 2.95991744971104 | erot = 3.20891387142304 | epot = -22.3089419175364 | etot = -16.1401105964023 -602000 ekin = 2.94287171911394 | erot = 2.6801544694314 | epot = -22.2205146380182 | etot = -16.5974884494729 -603000 ekin = 2.59651768027528 | erot = 2.70994674634417 | epot = -22.1626040385702 | etot = -16.8561396119508 -604000 ekin = 1.79237423166219 | erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011 -605000 ekin = 1.83068473031177 | erot = 2.2795743818689 | epot = -22.2254684973409 | etot = -18.1152093851602 -606000 ekin = 2.3318585405123 | erot = 2.19626289047853 | epot = -22.1692552740621 | etot = -17.6411338430713 -607000 ekin = 2.71184010988538 | erot = 2.97108975720824 | epot = -22.1536579122904 | etot = -16.4707280451968 -608000 ekin = 2.42009843612052 | erot = 2.41609650030392 | epot = -22.110570505977 | etot = -17.2743755695526 -609000 ekin = 1.88829617874732 | erot = 2.63290748875975 | epot = -21.9999822454274 | etot = -17.4787785779203 -610000 ekin = 3.00361337450473 | erot = 2.17709909276457 | epot = -21.9226199750059 | etot = -16.7419075077366 -611000 ekin = 2.45804405292799 | erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382 -612000 ekin = 2.52217588638913 | erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409 -613000 ekin = 3.03676008822021 | erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068 -614000 ekin = 2.28555718180926 | erot = 3.0054092802111 | epot = -22.0761965028491 | etot = -16.7852300408287 -615000 ekin = 1.68510287809685 | erot = 2.62386193001633 | epot = -22.0327006368424 | etot = -17.7237358287293 -616000 ekin = 1.93880828018173 | erot = 2.84237691352502 | epot = -22.0612297066235 | etot = -17.2800445129167 -617000 ekin = 2.16704933019324 | erot = 2.51662857724103 | epot = -22.0595683849495 | etot = -17.3758904775152 -618000 ekin = 3.09933970351517 | erot = 2.74545743402536 | epot = -22.0170483082271 | etot = -16.1722511706866 -619000 ekin = 3.43176670397203 | erot = 2.12195823326365 | epot = -21.9875785418916 | etot = -16.4338536046559 -620000 ekin = 4.28780554984769 | erot = 2.22709196760532 | epot = -21.9605251543896 | etot = -15.4456276369365 -621000 ekin = 3.08171244822519 | erot = 2.57159564010567 | epot = -21.9025163812385 | etot = -16.2492082929076 -622000 ekin = 2.7316886075754 | erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475 -623000 ekin = 2.85452079274903 | erot = 2.89943500147414 | epot = -21.6852443941174 | etot = -15.9312885998942 -624000 ekin = 2.03273271064347 | erot = 3.41737453659275 | epot = -21.5180611078538 | etot = -16.0679538606176 -625000 ekin = 2.93860287466086 | erot = 2.6777302302364 | epot = -21.3855450802948 | etot = -15.7692119753975 -626000 ekin = 2.62772208534213 | erot = 2.18165419852424 | epot = -21.3747765229082 | etot = -16.5654002390418 -627000 ekin = 2.31977818310487 | erot = 2.39484209061113 | epot = -21.4372090577008 | etot = -16.7225887839848 -628000 ekin = 2.22183190227213 | erot = 2.76412054255638 | epot = -21.5969078027883 | etot = -16.6109553579598 -629000 ekin = 2.21761787409423 | erot = 1.98066149405245 | epot = -21.7578561859453 | etot = -17.5595768177986 -630000 ekin = 2.47350494176362 | erot = 2.13931642231374 | epot = -21.7773766650218 | etot = -17.1645553009445 -631000 ekin = 2.05047278007876 | erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968 -632000 ekin = 1.64845667747476 | erot = 3.28396465847893 | epot = -21.8333012025329 | etot = -16.9008798665792 -633000 ekin = 2.3500132343185 | erot = 2.3390975332878 | epot = -21.9539301797825 | etot = -17.2648194121762 -634000 ekin = 2.35704893279043 | erot = 2.46483254513169 | epot = -22.0204072629832 | etot = -17.1985257850611 -635000 ekin = 1.98907577162676 | erot = 3.37071781675284 | epot = -22.0690924871448 | etot = -16.7092988987652 -636000 ekin = 2.50984196335062 | erot = 2.48688994533939 | epot = -22.0714906026256 | etot = -17.0747586939356 -637000 ekin = 2.77501317112847 | erot = 2.80709332215511 | epot = -21.9923972278242 | etot = -16.4102907345407 -638000 ekin = 2.43799129572064 | erot = 2.7900719850463 | epot = -22.0591413868446 | etot = -16.8310781060777 -639000 ekin = 1.88073995546173 | erot = 2.09679843998312 | epot = -22.0499554202513 | etot = -18.0724170248065 -640000 ekin = 2.08188045172846 | erot = 3.35894090591918 | epot = -21.9976614802368 | etot = -16.5568401225891 -641000 ekin = 2.09182367506332 | erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.7642272814089 -642000 ekin = 2.29630816296813 | erot = 2.69496533496291 | epot = -22.1529742829376 | etot = -17.1617007850065 -643000 ekin = 2.73580847855276 | erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051 -644000 ekin = 2.877547382531 | erot = 3.41752705378106 | epot = -22.1314614085221 | etot = -15.8363869722101 -645000 ekin = 2.42917363330758 | erot = 2.10617126422418 | epot = -22.0684179655268 | etot = -17.533073067995 -646000 ekin = 2.69471397724187 | erot = 1.80009045225372 | epot = -21.8990804127739 | etot = -17.4042759832783 -647000 ekin = 2.47700110999565 | erot = 1.99221351689819 | epot = -21.6986646197608 | etot = -17.229449992867 -648000 ekin = 2.27330015032657 | erot = 1.67398094476719 | epot = -21.7984825454864 | etot = -17.8512014503927 -649000 ekin = 2.5628574039565 | erot = 1.74923984575743 | epot = -22.1937498986979 | etot = -17.881652648984 -650000 ekin = 2.76035969172866 | erot = 2.20984080080438 | epot = -22.3536470081185 | etot = -17.3834465155854 -651000 ekin = 2.262551545237 | erot = 3.27496991661067 | epot = -22.4274148303114 | etot = -16.8898933684638 -652000 ekin = 2.3727982819665 | erot = 2.29630046443082 | epot = -22.4456643066011 | etot = -17.7765655602038 -653000 ekin = 2.07651844100825 | erot = 2.14699861111497 | epot = -22.4487464586908 | etot = -18.2252294065676 -654000 ekin = 2.31499263290336 | erot = 1.84798657187726 | epot = -22.471548114837 | etot = -18.3085689100564 -655000 ekin = 2.12344600536595 | erot = 1.79742316518918 | epot = -22.4407504825061 | etot = -18.519881311951 -656000 ekin = 2.44238672537433 | erot = 2.33314467296101 | epot = -22.4050518721077 | etot = -17.6295204737724 -657000 ekin = 2.44684720738067 | erot = 2.87010904355218 | epot = -22.3954429054341 | etot = -17.0784866545012 -658000 ekin = 2.49369435044193 | erot = 2.86933833355583 | epot = -22.3577847118898 | etot = -16.9947520278921 -659000 ekin = 3.38707666874149 | erot = 2.79117377884123 | epot = -22.2233688708269 | etot = -16.0451184232442 -660000 ekin = 2.69464750718905 | erot = 1.98877163007961 | epot = -22.0868371976707 | etot = -17.403418060402 -661000 ekin = 2.2148438610813 | erot = 2.52686187560576 | epot = -21.9324475602905 | etot = -17.1907418236035 -662000 ekin = 2.04483468145689 | erot = 2.52786214958084 | epot = -21.8656118118386 | etot = -17.2929149808009 -663000 ekin = 2.25554994547888 | erot = 2.29981193022507 | epot = -21.812115133329 | etot = -17.256753257625 -664000 ekin = 2.38378154392877 | erot = 1.87242521142835 | epot = -21.7163692740767 | etot = -17.4601625187195 -665000 ekin = 2.64936843119576 | erot = 2.2989986114753 | epot = -21.6597356727187 | etot = -16.7113686300476 -666000 ekin = 1.64494457505824 | erot = 2.30638161556456 | epot = -21.5641898301393 | etot = -17.6128636395165 -667000 ekin = 1.65735220589392 | erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191 -668000 ekin = 2.49844825113869 | erot = 3.27950898400314 | epot = -21.3387145475146 | etot = -15.5607573123727 -669000 ekin = 1.61611201967415 | erot = 2.67203522811057 | epot = -21.2655442255718 | etot = -16.9773969777871 -670000 ekin = 2.23077474650818 | erot = 2.61363425835144 | epot = -21.2008892493679 | etot = -16.3564802445083 -671000 ekin = 2.26765830930916 | erot = 2.16388121545907 | epot = -21.1515274648835 | etot = -16.7199879401153 -672000 ekin = 1.94916146819698 | erot = 1.65479713709716 | epot = -21.0650678898704 | etot = -17.4611092845762 -673000 ekin = 1.92556066199439 | erot = 2.07900172108796 | epot = -21.0394363569888 | etot = -17.0348739739065 -674000 ekin = 2.12432357869025 | erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784 -675000 ekin = 2.06851819258986 | erot = 2.48317287761026 | epot = -21.1036073609477 | etot = -16.5519162907476 -676000 ekin = 2.45484997181755 | erot = 2.79183078710855 | epot = -21.1301283632782 | etot = -15.8834476043521 -677000 ekin = 2.20334154136532 | erot = 2.62444584525113 | epot = -21.1495626618894 | etot = -16.321775275273 -678000 ekin = 2.1472401432145 | erot = 2.79545747432262 | epot = -21.0405241444794 | etot = -16.0978265269423 -679000 ekin = 2.17033413623502 | erot = 2.18513653140294 | epot = -20.9421185444833 | etot = -16.5866478768454 -680000 ekin = 2.0995303513191 | erot = 2.68744418062154 | epot = -20.96987060062 | etot = -16.1828960686793 -681000 ekin = 2.18304447310098 | erot = 1.84812119436561 | epot = -21.0743862151371 | etot = -17.0432205476705 -682000 ekin = 3.04278123794939 | erot = 2.40409586716963 | epot = -21.0797568548333 | etot = -15.6328797497143 -683000 ekin = 2.86269023881706 | erot = 2.09728443896194 | epot = -21.0991655055583 | etot = -16.1391908277793 -684000 ekin = 1.98767037715953 | erot = 2.99591968828981 | epot = -21.1362036730577 | etot = -16.1526136076083 -685000 ekin = 1.57295457528713 | erot = 2.03034771002018 | epot = -21.146987158564 | etot = -17.5436848732567 -686000 ekin = 2.37743960028747 | erot = 2.54064910359146 | epot = -21.1479154694211 | etot = -16.2298267655421 -687000 ekin = 1.90905424981708 | erot = 2.87649471802563 | epot = -21.1390488337729 | etot = -16.3534998659302 -688000 ekin = 2.6274055742777 | erot = 2.25087525520177 | epot = -21.1259808926564 | etot = -16.2477000631769 -689000 ekin = 2.6802663035185 | erot = 2.65264291183039 | epot = -21.2405393346747 | etot = -15.9076301193258 -690000 ekin = 2.56393304559926 | erot = 2.48495065222978 | epot = -21.4016015121778 | etot = -16.3527178143488 -691000 ekin = 2.1927043501829 | erot = 2.52704457861404 | epot = -21.506826556612 | etot = -16.787077627815 -692000 ekin = 2.34077396593209 | erot = 3.24867065054243 | epot = -21.5176021816804 | etot = -15.9281575652059 -693000 ekin = 2.29029075483228 | erot = 3.0057489559252 | epot = -21.5358866889499 | etot = -16.2398469781924 -694000 ekin = 2.65674046511192 | erot = 2.58629868712489 | epot = -21.7490636357026 | etot = -16.5060244834658 -695000 ekin = 2.43126197328691 | erot = 1.19706323700546 | epot = -21.9401398969726 | etot = -18.3118146866802 -696000 ekin = 1.81474808623754 | erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038 -697000 ekin = 2.39476771383886 | erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003 -698000 ekin = 2.35926337724266 | erot = 1.92783320549514 | epot = -22.0277191263435 | etot = -17.7406225436058 -699000 ekin = 2.48176872675362 | erot = 2.56000644090342 | epot = -22.0212596021869 | etot = -16.9794844345298 -700000 ekin = 2.14129959772679 | erot = 2.29861037684922 | epot = -21.9318234409146 | etot = -17.4919134663386 -701000 ekin = 2.17049668499625 | erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863 -702000 ekin = 1.5627527155292 | erot = 2.01171151000641 | epot = -21.7865003044461 | etot = -18.2120360789105 -703000 ekin = 2.06065227779357 | erot = 2.17329473717683 | epot = -21.8026608939335 | etot = -17.5687138789631 -704000 ekin = 2.81952809577903 | erot = 1.94266087393333 | epot = -21.8212186788769 | etot = -17.0590297091645 -705000 ekin = 2.82050127519937 | erot = 2.18154028834385 | epot = -21.7752102636878 | etot = -16.7731687001446 -706000 ekin = 1.98267828238497 | erot = 2.32706466032389 | epot = -21.7893242385512 | etot = -17.4795812958423 -707000 ekin = 1.9119199256382 | erot = 2.05897787647106 | epot = -21.8430722730707 | etot = -17.8721744709615 -708000 ekin = 2.5016490217549 | erot = 2.18383615173375 | epot = -21.8544847432183 | etot = -17.1689995697297 -709000 ekin = 2.87304116461984 | erot = 2.56843564623617 | epot = -21.904442472254 | etot = -16.462965661398 -710000 ekin = 2.19867234802447 | erot = 2.26714812026436 | epot = -21.8819798989583 | etot = -17.4161594306695 -711000 ekin = 2.3389229861775 | erot = 1.44633862250317 | epot = -21.9197827259336 | etot = -18.1345211172529 -712000 ekin = 2.57005480809076 | erot = 2.28706559960511 | epot = -22.0346026838636 | etot = -17.1774822761678 -713000 ekin = 1.98393390580317 | erot = 2.33525788511068 | epot = -22.1280127822608 | etot = -17.8088209913469 -714000 ekin = 2.59844561627729 | erot = 2.10769412707773 | epot = -22.1916311346269 | etot = -17.4854913912719 -715000 ekin = 2.41851974197058 | erot = 3.7488852557719 | epot = -22.1607861798611 | etot = -15.9933811821187 -716000 ekin = 2.8418023132582 | erot = 2.85971600497616 | epot = -22.0686589684412 | etot = -16.3671406502068 -717000 ekin = 3.4484144493586 | erot = 3.22605040091157 | epot = -21.9727882885698 | etot = -15.2983234382996 -718000 ekin = 3.10436184228427 | erot = 3.94950630255782 | epot = -21.8709253031511 | etot = -14.817057158309 -719000 ekin = 2.37806574336789 | erot = 2.95502686702168 | epot = -21.8563367317646 | etot = -16.523244121375 -720000 ekin = 2.2124258408194 | erot = 3.13473166149202 | epot = -21.832964450767 | etot = -16.4858069484555 -721000 ekin = 1.6946894391771 | erot = 2.23193742756367 | epot = -21.7424084526643 | etot = -17.8157815859235 -722000 ekin = 1.90287140868432 | erot = 2.80483524098531 | epot = -21.7497487144859 | etot = -17.0420420648163 -723000 ekin = 2.36731223380046 | erot = 2.56327951769445 | epot = -21.6831418267135 | etot = -16.7525500752186 -724000 ekin = 1.73555921199202 | erot = 2.45238016332295 | epot = -21.6581802464112 | etot = -17.4702408710962 -725000 ekin = 2.29059437023039 | erot = 2.94575894857246 | epot = -21.7174261464808 | etot = -16.481072827678 -726000 ekin = 1.63483147798521 | erot = 2.30383185500799 | epot = -21.7564933587679 | etot = -17.8178300257747 -727000 ekin = 2.48240653489464 | erot = 3.20354227059193 | epot = -21.7912108634863 | etot = -16.1052620579997 -728000 ekin = 2.22769215153326 | erot = 2.1648907299462 | epot = -21.7890771091799 | etot = -17.3964942277004 -729000 ekin = 1.89768095869013 | erot = 1.65721672588089 | epot = -21.828690265207 | etot = -18.273792580636 -730000 ekin = 1.81050835100381 | erot = 2.15777747975243 | epot = -21.8264469741817 | etot = -17.8581611434255 -731000 ekin = 2.19898236908282 | erot = 2.98408098832205 | epot = -21.78613179764 | etot = -16.6030684402352 -732000 ekin = 2.43355047343304 | erot = 2.27170844305628 | epot = -21.6883863408736 | etot = -16.9831274243842 -733000 ekin = 3.07212273972684 | erot = 2.56783751855608 | epot = -21.7364921079322 | etot = -16.0965318496493 -734000 ekin = 2.38307322516835 | erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786 -735000 ekin = 2.14195880954704 | erot = 1.55624807241878 | epot = -21.8426856981853 | etot = -18.1444788162195 -736000 ekin = 2.14667447582536 | erot = 3.43698049451811 | epot = -21.9502105525335 | etot = -16.36655558219 -737000 ekin = 1.74866123585724 | erot = 3.5826697540454 | epot = -21.968815658378 | etot = -16.6374846684753 -738000 ekin = 2.03996249374858 | erot = 2.50844136963082 | epot = -22.0013918784186 | etot = -17.4529880150392 -739000 ekin = 1.85238190118677 | erot = 2.20010970404146 | epot = -22.0186271684577 | etot = -17.9661355632295 -740000 ekin = 2.8386294530065 | erot = 2.79090377324796 | epot = -22.0338814904879 | etot = -16.4043482642334 -741000 ekin = 2.46678702773208 | erot = 2.91050038280044 | epot = -22.0853235069127 | etot = -16.7080360963801 -742000 ekin = 2.7152902937519 | erot = 3.273956530725 | epot = -22.2140748190892 | etot = -16.2248279946123 -743000 ekin = 2.22536600879677 | erot = 3.2117924712642 | epot = -22.3431375024118 | etot = -16.9059790223509 -744000 ekin = 2.01371736615449 | erot = 3.7760139384218 | epot = -22.4261509869247 | etot = -16.6364196823485 -745000 ekin = 3.15730296333415 | erot = 2.31558796250712 | epot = -22.4108926873302 | etot = -16.9380017614889 -746000 ekin = 2.9774013013854 | erot = 2.63107362961469 | epot = -22.3694265664286 | etot = -16.7609516354285 -747000 ekin = 2.34209064832563 | erot = 2.04683419375202 | epot = -22.3628627944521 | etot = -17.9739379523744 -748000 ekin = 2.37156256463875 | erot = 2.40538773919509 | epot = -22.3979208424336 | etot = -17.6209705385998 -749000 ekin = 2.06136855553991 | erot = 2.76585915349199 | epot = -22.3831536512816 | etot = -17.5559259422497 -750000 ekin = 1.64656775002689 | erot = 2.38368935068671 | epot = -22.444703911786 | etot = -18.4144468110724 -751000 ekin = 1.78122844885826 | erot = 2.81833836133587 | epot = -22.533438976529 | etot = -17.9338721663349 -752000 ekin = 1.34730592473948 | erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084 -753000 ekin = 1.87571626319838 | erot = 2.4535466519722 | epot = -22.5588053116254 | etot = -18.2295423964548 -754000 ekin = 1.7497031355263 | erot = 2.74314075044427 | epot = -22.4698920344377 | etot = -17.9770481484671 -755000 ekin = 2.42081076696332 | erot = 2.41217357398055 | epot = -22.3964223120253 | etot = -17.5634379710815 -756000 ekin = 1.85475003398 | erot = 2.78259891044772 | epot = -22.3205962727121 | etot = -17.6832473282843 -757000 ekin = 1.97578050121357 | erot = 2.51781218539581 | epot = -22.1263927786386 | etot = -17.6328000920292 -758000 ekin = 1.22826853890876 | erot = 2.60763168332874 | epot = -21.9863700054334 | etot = -18.1504697831958 -759000 ekin = 2.21637457917735 | erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.495600711635 -760000 ekin = 2.68033406797323 | erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036724 -761000 ekin = 2.1753744063555 | erot = 2.27171718649737 | epot = -22.3344047362676 | etot = -17.8873131434147 -762000 ekin = 2.18577068124737 | erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182 -763000 ekin = 2.45478818575913 | erot = 3.35299551820638 | epot = -22.4281249366375 | etot = -16.620341232672 -764000 ekin = 2.82872579097199 | erot = 2.78775814269904 | epot = -22.4216595904294 | etot = -16.8051756567583 -765000 ekin = 1.82575545759014 | erot = 2.7623896973924 | epot = -22.3222506299713 | etot = -17.7341054749887 -766000 ekin = 2.64667028577447 | erot = 2.30816231818549 | epot = -22.1784504992491 | etot = -17.2236178952891 -767000 ekin = 2.5751886312018 | erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587 -768000 ekin = 1.86419535586237 | erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641 -769000 ekin = 2.39682103653439 | erot = 2.30725355924694 | epot = -22.1808553751715 | etot = -17.4767807793902 -770000 ekin = 2.47007838986712 | erot = 3.23244425991329 | epot = -22.2845706013469 | etot = -16.5820479515665 -771000 ekin = 2.32978280625416 | erot = 2.29082247939232 | epot = -22.3223780040389 | etot = -17.7017727183924 -772000 ekin = 2.26109456847871 | erot = 3.00930315380545 | epot = -22.420252339108 | etot = -17.1498546168239 -773000 ekin = 2.23291379974972 | erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892 -774000 ekin = 2.82112723374611 | erot = 2.20399964233337 | epot = -22.478004597296 | etot = -17.4528777212165 -775000 ekin = 1.80765894464447 | erot = 1.85918506821001 | epot = -22.4072882679054 | etot = -18.7404442550509 -776000 ekin = 1.40021367363829 | erot = 3.15411215412014 | epot = -22.3650958887673 | etot = -17.8107700610088 -777000 ekin = 1.64184304615234 | erot = 2.80565056199556 | epot = -22.2758630382018 | etot = -17.8283694300539 -778000 ekin = 1.48552010960747 | erot = 2.23385655322065 | epot = -22.280627961357 | etot = -18.5612512985288 -779000 ekin = 1.8612416844269 | erot = 1.89467011122749 | epot = -22.3098169150752 | etot = -18.5539051194208 -780000 ekin = 1.69992943470698 | erot = 2.31253245347 | epot = -22.3678364729486 | etot = -18.3553745847716 -781000 ekin = 2.09952906112345 | erot = 2.56012058482576 | epot = -22.4462778123775 | etot = -17.7866281664283 -782000 ekin = 2.5656681981454 | erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102 -783000 ekin = 2.16529384416182 | erot = 2.88344914114146 | epot = -22.2446053910143 | etot = -17.1958624057111 -784000 ekin = 2.82003342353258 | erot = 2.22795791523759 | epot = -22.2211041777196 | etot = -17.1731128389495 -785000 ekin = 3.1175846654813 | erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307928 -786000 ekin = 2.80016717549673 | erot = 3.42867564957491 | epot = -22.2496451559719 | etot = -16.0208023309003 -787000 ekin = 2.38498105317564 | erot = 3.01080705704523 | epot = -22.1644901078413 | etot = -16.7687019976204 -788000 ekin = 1.98689482841944 | erot = 2.00265266168408 | epot = -22.1102205855985 | etot = -18.120673095495 -789000 ekin = 2.4429381578802 | erot = 2.28303571912852 | epot = -22.0438356575627 | etot = -17.317861780554 -790000 ekin = 3.54942607073523 | erot = 2.80791853998027 | epot = -21.9672470303852 | etot = -15.6099024196697 -791000 ekin = 3.07978044254695 | erot = 2.4184479370232 | epot = -21.9558944305006 | etot = -16.4576660509305 -792000 ekin = 3.91878473045569 | erot = 1.9731825502165 | epot = -21.8851857762129 | etot = -15.9932184955407 -793000 ekin = 2.24379464034279 | erot = 2.58359475602037 | epot = -21.774610681239 | etot = -16.9472212848759 -794000 ekin = 2.14799943871595 | erot = 2.45378042225321 | epot = -21.6055963838422 | etot = -17.0038165228731 -795000 ekin = 1.62858645550717 | erot = 2.41208539626204 | epot = -21.4428264365968 | etot = -17.4021545848276 -796000 ekin = 2.20626767900772 | erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511 -797000 ekin = 1.82996184067328 | erot = 1.99906119944911 | epot = -21.3393574083459 | etot = -17.5103343682236 -798000 ekin = 2.25667499558209 | erot = 2.51245793531 | epot = -21.3768565865699 | etot = -16.6077236556778 -799000 ekin = 1.90911035219009 | erot = 2.87369878279891 | epot = -21.3617435253194 | etot = -16.5789343903304 -800000 ekin = 2.1677625897713 | erot = 2.34740172956008 | epot = -21.2761013083254 | etot = -16.7609369889941 -801000 ekin = 1.87638787205728 | erot = 1.64434088909028 | epot = -21.119685062831 | etot = -17.5989563016834 -802000 ekin = 2.22686790237101 | erot = 2.21112245128271 | epot = -21.0065136937552 | etot = -16.5685233401014 -803000 ekin = 2.68797844582697 | erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845 -804000 ekin = 2.34860603481643 | erot = 2.89571698053518 | epot = -20.9203141084123 | etot = -15.6759910930607 -805000 ekin = 1.76197291834029 | erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541 -806000 ekin = 1.7473508020381 | erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137 -807000 ekin = 1.56935370454674 | erot = 1.70438269927346 | epot = -20.7922156879383 | etot = -17.5184792841181 -808000 ekin = 2.10918656723178 | erot = 2.39856508826456 | epot = -20.8730295437323 | etot = -16.3652778882359 -809000 ekin = 2.64218178293791 | erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244 -810000 ekin = 3.0961523233869 | erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878 -811000 ekin = 3.04477285154901 | erot = 3.63336291459452 | epot = -20.8540215443024 | etot = -14.1758857781589 -812000 ekin = 2.15160716251188 | erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930157 -813000 ekin = 2.1868093512261 | erot = 3.1736283575579 | epot = -21.1408022790474 | etot = -15.7803645702634 -814000 ekin = 1.7209257269681 | erot = 2.995751260245 | epot = -21.2437075371712 | etot = -16.5270305499581 -815000 ekin = 2.15299829462668 | erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415 -816000 ekin = 2.708122450654 | erot = 1.52125307187336 | epot = -21.2616781989935 | etot = -17.0323026764662 -817000 ekin = 2.58901717437677 | erot = 2.58536627670115 | epot = -21.3956545078514 | etot = -16.2212710567734 -818000 ekin = 2.27875756856437 | erot = 2.24624264725757 | epot = -21.4318935062254 | etot = -16.9068932904035 -819000 ekin = 2.10656184615865 | erot = 3.01130039050673 | epot = -21.4327594058408 | etot = -16.3148971691754 -820000 ekin = 2.45661353119087 | erot = 2.7077529494413 | epot = -21.3798106611917 | etot = -16.2154441805595 -821000 ekin = 2.56789243532195 | erot = 2.54922758508947 | epot = -21.3170915318809 | etot = -16.1999715114695 -822000 ekin = 3.57333066089329 | erot = 2.21054956102185 | epot = -21.2861057645663 | etot = -15.5022255426512 -823000 ekin = 3.55383413213106 | erot = 2.72435850620162 | epot = -21.2727846567927 | etot = -14.99459201846 -824000 ekin = 4.1160622349429 | erot = 3.29139599112171 | epot = -21.2039659493683 | etot = -13.7965077233036 -825000 ekin = 2.91568774544338 | erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481 -826000 ekin = 1.71667097443836 | erot = 1.97830555981831 | epot = -20.8776766681461 | etot = -17.1827001338894 -827000 ekin = 1.87676981471836 | erot = 2.56467088925009 | epot = -20.7862250182709 | etot = -16.3447843143025 -828000 ekin = 2.38071607948713 | erot = 2.54624446499464 | epot = -20.7057379171108 | etot = -15.778777372629 -829000 ekin = 2.23087866970087 | erot = 1.78456567522682 | epot = -20.6078136299299 | etot = -16.5923692850022 -830000 ekin = 2.54758016482261 | erot = 2.32440405635605 | epot = -20.4881081818274 | etot = -15.6161239606488 -831000 ekin = 2.68445862644274 | erot = 2.08263260479755 | epot = -20.3542193485845 | etot = -15.5871281173442 -832000 ekin = 2.63412360308726 | erot = 2.01244922883234 | epot = -20.215817212176 | etot = -15.5692443802564 -833000 ekin = 2.52816532834198 | erot = 2.59604450500368 | epot = -20.1546011863619 | etot = -15.0303913530162 -834000 ekin = 2.89178882882708 | erot = 2.32656568068785 | epot = -20.154457994043 | etot = -14.9361034845281 -835000 ekin = 2.77377023733645 | erot = 2.76167763911259 | epot = -20.2925945781538 | etot = -14.7571467017048 -836000 ekin = 2.5461758373878 | erot = 2.86272526489883 | epot = -20.4572179712235 | etot = -15.0483168689368 -837000 ekin = 1.73852270651188 | erot = 1.97943492340463 | epot = -20.5100877279363 | etot = -16.7921300980198 -838000 ekin = 1.97190789156808 | erot = 2.79058337256635 | epot = -20.5305299708184 | etot = -15.7680387066839 -839000 ekin = 1.97773711155226 | erot = 2.72413991034567 | epot = -20.5265807034224 | etot = -15.8247036815245 -840000 ekin = 1.7232963874871 | erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519 -841000 ekin = 2.83071457484449 | erot = 2.84941397463216 | epot = -20.7926258530586 | etot = -15.112497303582 -842000 ekin = 2.59731855411368 | erot = 2.84178819703383 | epot = -20.8313063579289 | etot = -15.3921996067814 -843000 ekin = 2.04928376150596 | erot = 2.6128843549826 | epot = -20.8099267672999 | etot = -16.1477586508114 -844000 ekin = 1.54583411960153 | erot = 1.93893729147582 | epot = -20.8613105352918 | etot = -17.3765391242145 -845000 ekin = 2.313825406008 | erot = 2.32466241883302 | epot = -20.9823282893206 | etot = -16.3438404644796 -846000 ekin = 2.08903634512998 | erot = 2.31578856009952 | epot = -21.0646153757685 | etot = -16.659790470539 -847000 ekin = 2.4800137362118 | erot = 2.63006614696695 | epot = -21.0262265568772 | etot = -15.9161466736984 -848000 ekin = 2.15184282735255 | erot = 1.47311006297176 | epot = -21.0583979355086 | etot = -17.4334450451843 -849000 ekin = 2.01842760273387 | erot = 2.48110730715332 | epot = -21.0805165806607 | etot = -16.5809816707735 -850000 ekin = 2.55741512224125 | erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723645 -851000 ekin = 2.18005669935449 | erot = 2.93569398882535 | epot = -21.0924777064982 | etot = -15.9767270183184 -852000 ekin = 2.4696261459638 | erot = 2.4702657660563 | epot = -21.121182921383 | etot = -16.1812910093629 -853000 ekin = 2.39950550338299 | erot = 2.98750142132015 | epot = -21.0612995182632 | etot = -15.67429259356 -854000 ekin = 2.33465924490093 | erot = 2.85274307519464 | epot = -20.968723969517 | etot = -15.7813216494214 -855000 ekin = 2.34227388182979 | erot = 2.06894784165371 | epot = -20.9841257021182 | etot = -16.5729039786347 -856000 ekin = 2.50117711580693 | erot = 2.74791206324422 | epot = -20.8738269143244 | etot = -15.6247377352733 -857000 ekin = 2.54090672086302 | erot = 3.01990349760065 | epot = -20.7453092144205 | etot = -15.1844989959569 -858000 ekin = 3.06946696795817 | erot = 2.15496603972173 | epot = -20.6851307548641 | etot = -15.4606977471842 -859000 ekin = 2.8502330341827 | erot = 2.24419946408453 | epot = -20.6787263175177 | etot = -15.5842938192505 -860000 ekin = 2.81341243833324 | erot = 1.5197461937082 | epot = -20.6783502445099 | etot = -16.3451916124685 -861000 ekin = 2.27419936469317 | erot = 2.84736568193217 | epot = -20.6476685348769 | etot = -15.5261034882516 -862000 ekin = 2.99814535919906 | erot = 1.87200304458178 | epot = -20.6714218686896 | etot = -15.8012734649088 -863000 ekin = 2.82320132781549 | erot = 1.77959785908837 | epot = -20.7642045825074 | etot = -16.1614053956036 -864000 ekin = 2.91892607599648 | erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621 -865000 ekin = 3.32989545880503 | erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331 -866000 ekin = 2.85710406140164 | erot = 3.16185395635697 | epot = -21.1425088224093 | etot = -15.1235508046507 -867000 ekin = 2.74742982523498 | erot = 3.06773761977147 | epot = -21.134531707449 | etot = -15.3193642624426 -868000 ekin = 2.1948650568198 | erot = 2.22458860510737 | epot = -21.0697126630058 | etot = -16.6502590010787 -869000 ekin = 2.92239964068215 | erot = 2.50065925324415 | epot = -21.0149378764857 | etot = -15.5918789825594 -870000 ekin = 2.48931117933877 | erot = 2.13038554226924 | epot = -20.9976655364141 | etot = -16.3779688148061 -871000 ekin = 2.19107246828585 | erot = 2.37839051284131 | epot = -20.8765191273408 | etot = -16.3070561462136 -872000 ekin = 1.55081886521514 | erot = 2.09762459684259 | epot = -20.8521940121747 | etot = -17.2037505501169 -873000 ekin = 1.3896067615701 | erot = 2.27757856660909 | epot = -20.9255865429236 | etot = -17.2584012147444 -874000 ekin = 1.41282979514325 | erot = 2.76881886831623 | epot = -21.0901483490343 | etot = -16.9084996855748 -875000 ekin = 1.18979270807644 | erot = 2.71872907877545 | epot = -21.2270266717576 | etot = -17.3185048849058 -876000 ekin = 1.81100671707876 | erot = 2.98963277694409 | epot = -21.2472610575188 | etot = -16.4466215634959 -877000 ekin = 2.36243541111364 | erot = 2.03609143795483 | epot = -21.3277863705839 | etot = -16.9292595215154 -878000 ekin = 2.1245196182468 | erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093 -879000 ekin = 2.2716997631568 | erot = 2.70191568133046 | epot = -21.3119311913778 | etot = -16.3383157468906 -880000 ekin = 2.68326313012635 | erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910292 -881000 ekin = 2.87483307600208 | erot = 2.33652901733377 | epot = -21.3292700652532 | etot = -16.1179079719173 -882000 ekin = 2.32758906799515 | erot = 2.16795489269516 | epot = -21.2584233833351 | etot = -16.7628794226448 -883000 ekin = 2.35908631800798 | erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544 -884000 ekin = 2.52269362644082 | erot = 2.25025361307445 | epot = -20.9641879640375 | etot = -16.1912407245222 -885000 ekin = 2.8471189843883 | erot = 2.26506458535077 | epot = -20.9641383727441 | etot = -15.8519548030051 -886000 ekin = 3.18322288605135 | erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206 -887000 ekin = 2.68813414464725 | erot = 2.50204216522368 | epot = -21.067976555709 | etot = -15.8778002458381 -888000 ekin = 2.15187544250473 | erot = 2.83221089603913 | epot = -21.17639007923 | etot = -16.1923037406862 -889000 ekin = 2.16956995574787 | erot = 2.20198656261183 | epot = -21.1017572530618 | etot = -16.7302007347021 -890000 ekin = 1.78556825977743 | erot = 2.98410700070926 | epot = -21.186208638226 | etot = -16.4165333777393 -891000 ekin = 1.64917016933854 | erot = 2.27750403923458 | epot = -21.3189640243096 | etot = -17.3922898157365 -892000 ekin = 1.96583947510742 | erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928633 -893000 ekin = 1.79314340564254 | erot = 1.8411107489992 | epot = -21.5470179462123 | etot = -17.9127637915705 -894000 ekin = 2.81442382935654 | erot = 2.80759818283316 | epot = -21.6538835081476 | etot = -16.0318614959579 -895000 ekin = 2.0070369904664 | erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164961 -896000 ekin = 1.6507008342202 | erot = 2.56296228195539 | epot = -21.8927812332095 | etot = -17.6791181170339 -897000 ekin = 1.78139405234358 | erot = 2.35356223356246 | epot = -22.0286409132692 | etot = -17.8936846273632 -898000 ekin = 1.85207490030026 | erot = 2.3928555728648 | epot = -22.0495390022753 | etot = -17.8046085291102 -899000 ekin = 1.66216066819287 | erot = 3.04222938639382 | epot = -21.9579747350567 | etot = -17.25358468047 -900000 ekin = 2.15165827067079 | erot = 2.62356927804175 | epot = -21.9156104880732 | etot = -17.1403829393607 -901000 ekin = 2.41248642142908 | erot = 2.69714418093217 | epot = -21.9837417963999 | etot = -16.8741111940386 -902000 ekin = 2.57545214239909 | erot = 2.40635843208183 | epot = -21.996436412966 | etot = -17.0146258384851 -903000 ekin = 2.40335601179059 | erot = 2.4057541752901 | epot = -22.0230111828253 | etot = -17.2139009957446 -904000 ekin = 1.99365997109403 | erot = 3.12264199705152 | epot = -22.0954468558152 | etot = -16.9791448876697 -905000 ekin = 2.45160047861299 | erot = 2.11889478277434 | epot = -22.0620083174753 | etot = -17.4915130560879 -906000 ekin = 2.69446662881178 | erot = 1.66991631401456 | epot = -22.0555442490735 | etot = -17.6911613062471 -907000 ekin = 2.5734498863711 | erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138 -908000 ekin = 2.9646776076989 | erot = 2.40252252045294 | epot = -22.0191047803794 | etot = -16.6519046522276 -909000 ekin = 3.12793409264582 | erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.8130352095519 -910000 ekin = 2.92206025021313 | erot = 3.50302372345592 | epot = -22.1277774480557 | etot = -15.7026934743867 -911000 ekin = 1.85381948048669 | erot = 2.73401011795404 | epot = -22.1683975531304 | etot = -17.5805679546896 -912000 ekin = 2.64405242900445 | erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.692956199321 -913000 ekin = 2.46824283660223 | erot = 2.0308633546605 | epot = -22.3203806242275 | etot = -17.8212744329647 -914000 ekin = 2.01871966356282 | erot = 2.94283156821207 | epot = -22.3513452914152 | etot = -17.3897940596404 -915000 ekin = 2.82676643872102 | erot = 2.11643553756712 | epot = -22.3640471312087 | etot = -17.4208451549205 -916000 ekin = 2.54227707175729 | erot = 3.23335822897873 | epot = -22.4652663102875 | etot = -16.6896310095515 -917000 ekin = 2.31676859881433 | erot = 2.2427200582576 | epot = -22.463585281336 | etot = -17.9040966242641 -918000 ekin = 2.08681780124233 | erot = 2.05685815910104 | epot = -22.3748058531193 | etot = -18.231129892776 -919000 ekin = 2.60282015977208 | erot = 2.38968293687319 | epot = -22.3822670579485 | etot = -17.3897639613032 -920000 ekin = 3.21847224306531 | erot = 2.75010700480466 | epot = -22.4646189595793 | etot = -16.4960397117093 -921000 ekin = 2.67829101318104 | erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998 -922000 ekin = 1.43283799739773 | erot = 1.5210967069851 | epot = -22.5925015236451 | etot = -19.6385668192623 -923000 ekin = 1.69052063428542 | erot = 1.88300391650268 | epot = -22.66377714455 | etot = -19.0902525937619 -924000 ekin = 2.14340021014736 | erot = 1.52248843908134 | epot = -22.6402388027506 | etot = -18.9743501535219 -925000 ekin = 2.26091939109784 | erot = 1.33050454776921 | epot = -22.5227280014394 | etot = -18.9313040625724 -926000 ekin = 2.00930540350536 | erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277 -927000 ekin = 2.53289082621251 | erot = 1.99783542507574 | epot = -22.5727269691716 | etot = -18.0420007178833 -928000 ekin = 2.57275295957812 | erot = 2.50503787417693 | epot = -22.7397714760282 | etot = -17.6619806422732 -929000 ekin = 2.66131598383108 | erot = 1.82871097568713 | epot = -22.7889092091996 | etot = -18.2988822496814 -930000 ekin = 2.41369096322635 | erot = 2.00598415451171 | epot = -22.802343205586 | etot = -18.3826680878479 -931000 ekin = 3.02636364754007 | erot = 2.115962250161 | epot = -22.7562575819635 | etot = -17.6139316842625 -932000 ekin = 2.34573343934799 | erot = 1.88269819474441 | epot = -22.8028018252265 | etot = -18.5743701911341 -933000 ekin = 2.16951834533283 | erot = 2.85677231086964 | epot = -22.8240172791919 | etot = -17.7977266229894 -934000 ekin = 2.17177152489559 | erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727 -935000 ekin = 2.34485090948927 | erot = 2.23417606918545 | epot = -22.85888707632 | etot = -18.2798600976452 -936000 ekin = 2.28188124919415 | erot = 2.53015822921572 | epot = -22.9782518612072 | etot = -18.1662123827973 -937000 ekin = 2.3061925494295 | erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457 -938000 ekin = 2.44229226509271 | erot = 2.00737414808353 | epot = -23.1363676072136 | etot = -18.6867011940373 -939000 ekin = 2.97744015155649 | erot = 2.1021287084213 | epot = -23.1206613400026 | etot = -18.0410924800248 -940000 ekin = 3.74219661265262 | erot = 2.68184060115531 | epot = -23.0494489680042 | etot = -16.6254117541962 -941000 ekin = 3.1130700754106 | erot = 2.2870034463699 | epot = -22.9451834918749 | etot = -17.5451099700944 -942000 ekin = 3.46654816859628 | erot = 1.87509182259239 | epot = -22.9048558084884 | etot = -17.5632158172997 -943000 ekin = 3.79224818385641 | erot = 2.70927084823339 | epot = -22.8698482349086 | etot = -16.3683292028188 -944000 ekin = 2.65995525590795 | erot = 2.74912726816423 | epot = -22.8317889960132 | etot = -17.422706471941 -945000 ekin = 2.54659137616624 | erot = 2.02239421261018 | epot = -22.725938832337 | etot = -18.1569532435606 -946000 ekin = 2.46388617435412 | erot = 1.67037983156324 | epot = -22.5545307163887 | etot = -18.4202647104713 -947000 ekin = 2.40803821488282 | erot = 1.99424876436282 | epot = -22.4581247656853 | etot = -18.0558377864397 -948000 ekin = 3.53604042034895 | erot = 2.57997877434838 | epot = -22.3226574127033 | etot = -16.206638218006 -949000 ekin = 2.98854271807069 | erot = 2.434764866082 | epot = -22.1081978358246 | etot = -16.6848902516719 -950000 ekin = 1.85098760333696 | erot = 3.0113849918017 | epot = -21.9481390655564 | etot = -17.0857664704178 -951000 ekin = 2.24140231384639 | erot = 2.36101456496684 | epot = -21.9054305662226 | etot = -17.3030136874094 -952000 ekin = 2.1767459614223 | erot = 1.66164476273624 | epot = -21.8857446244283 | etot = -18.0473539002697 -953000 ekin = 2.32434436644844 | erot = 1.96780923551529 | epot = -21.864089307184 | etot = -17.5719357052203 -954000 ekin = 1.49071594272054 | erot = 3.34931219540537 | epot = -21.7966718941878 | etot = -16.9566437560618 -955000 ekin = 1.88457697665867 | erot = 2.69006961792184 | epot = -21.7221575712775 | etot = -17.147510976697 -956000 ekin = 1.69307087749046 | erot = 2.16469646035311 | epot = -21.6721199805376 | etot = -17.814352642694 -957000 ekin = 1.73487330688787 | erot = 1.64307450157792 | epot = -21.6559256952543 | etot = -18.2779778867885 -958000 ekin = 1.60385894866933 | erot = 2.19168737006627 | epot = -21.6476897105175 | etot = -17.8521433917819 -959000 ekin = 2.59262245343361 | erot = 2.48219361032086 | epot = -21.6596277279706 | etot = -16.5848116642161 -960000 ekin = 2.55386671368679 | erot = 2.05771846301768 | epot = -21.6626200672138 | etot = -17.0510348905093 -961000 ekin = 2.27765806186204 | erot = 2.17958354193562 | epot = -21.6544957188758 | etot = -17.1972541150782 -962000 ekin = 1.66004639932187 | erot = 3.51004740828816 | epot = -21.6650529510449 | etot = -16.4949591434349 -963000 ekin = 1.98935936955203 | erot = 1.50490949194663 | epot = -21.6088711497269 | etot = -18.1146022882282 -964000 ekin = 2.17983717879189 | erot = 2.29031074234418 | epot = -21.5586262428098 | etot = -17.0884783216737 -965000 ekin = 2.10787439045543 | erot = 2.3221077885109 | epot = -21.5497920382512 | etot = -17.1198098592849 -966000 ekin = 3.1408040905672 | erot = 3.41823133718854 | epot = -21.5836404263088 | etot = -15.024604998553 -967000 ekin = 3.0568623124503 | erot = 2.1733206632131 | epot = -21.5260931467358 | etot = -16.2959101710724 -968000 ekin = 2.05064192877792 | erot = 2.14124924922397 | epot = -21.4479972163209 | etot = -17.256106038319 -969000 ekin = 2.21517858837652 | erot = 2.21735686304378 | epot = -21.3822587820383 | etot = -16.949723330618 -970000 ekin = 2.44665062708039 | erot = 2.63919176763313 | epot = -21.3192840477868 | etot = -16.2334416530733 -971000 ekin = 2.47241679333997 | erot = 2.68621090896417 | epot = -21.3036698600044 | etot = -16.1450421577003 -972000 ekin = 3.18976408247808 | erot = 2.45901954667695 | epot = -21.2523934460448 | etot = -15.6036098168898 -973000 ekin = 3.35475115149161 | erot = 2.61012752320778 | epot = -21.183068859057 | etot = -15.2181901843576 -974000 ekin = 2.71127807449815 | erot = 2.12974355852032 | epot = -21.0816906098712 | etot = -16.2406689768528 -975000 ekin = 1.81295894463494 | erot = 2.0759564976921 | epot = -20.9964165264669 | etot = -17.1075010841398 -976000 ekin = 2.37619926790761 | erot = 1.37981441384236 | epot = -20.8930101654836 | etot = -17.1369964837336 -977000 ekin = 2.85555210767404 | erot = 3.03619369635208 | epot = -21.0095574945917 | etot = -15.1178116905656 -978000 ekin = 3.13849116757388 | erot = 3.01118356119965 | epot = -21.0732326779663 | etot = -14.9235579491928 -979000 ekin = 3.64170438280054 | erot = 2.4612126795782 | epot = -20.9593695826044 | etot = -14.8564525202257 -980000 ekin = 3.43680535726821 | erot = 3.27333588575053 | epot = -20.9004670674903 | etot = -14.1903258244715 -981000 ekin = 2.95806185202903 | erot = 2.46811293942083 | epot = -20.9868038459701 | etot = -15.5606290545202 -982000 ekin = 2.05823037945997 | erot = 2.23573651589999 | epot = -21.0420814071854 | etot = -16.7481145118254 -983000 ekin = 2.5553610304344 | erot = 1.97272050888114 | epot = -21.0434200461188 | etot = -16.5153385068032 -984000 ekin = 2.32140326985734 | erot = 2.58284655378618 | epot = -21.0826601835729 | etot = -16.1784103599294 -985000 ekin = 2.30327577152247 | erot = 3.01569210622987 | epot = -21.1731422974947 | etot = -15.8541744197424 -986000 ekin = 2.0247579133688 | erot = 2.17885674714069 | epot = -21.2745593334952 | etot = -17.0709446729857 -987000 ekin = 2.38610984160001 | erot = 1.60437579739602 | epot = -21.2569575649582 | etot = -17.2664719259622 -988000 ekin = 2.73926231299059 | erot = 2.71146350841208 | epot = -21.1552791211025 | etot = -15.7045532996999 -989000 ekin = 2.26697151561908 | erot = 2.87750604798637 | epot = -21.0937789068058 | etot = -15.9493013432004 -990000 ekin = 2.20943106152859 | erot = 2.59684886899357 | epot = -21.0203331776818 | etot = -16.2140532471596 -991000 ekin = 2.18249266283082 | erot = 2.54649657411172 | epot = -20.9130337682104 | etot = -16.1840445312679 -992000 ekin = 1.6979885228163 | erot = 2.49592807829765 | epot = -20.97584958751 | etot = -16.781932986396 -993000 ekin = 1.37413745875443 | erot = 1.97736806672932 | epot = -21.0653195519547 | etot = -17.713814026471 -994000 ekin = 1.46489942286098 | erot = 2.9578292103502 | epot = -21.126186746174 | etot = -16.7034581129629 -995000 ekin = 2.313206084368 | erot = 1.68064795849453 | epot = -21.1907262676309 | etot = -17.1968722247684 -996000 ekin = 2.91635623044139 | erot = 2.86817278212845 | epot = -21.1749728841882 | etot = -15.3904438716184 -997000 ekin = 3.14117227050211 | erot = 2.13892951607983 | epot = -21.1714996184258 | etot = -15.8913978318439 -998000 ekin = 2.24297046385175 | erot = 3.02327291553881 | epot = -21.1032039558864 | etot = -15.8369605764958 -999000 ekin = 2.61553981530106 | erot = 1.7387289184571 | epot = -21.0217257279766 | etot = -16.6674569942185 -1000000 ekin = 2.34012577497833 | erot = 2.86436388995813 | epot = -21.0201566044041 | etot = -15.8156669394676 - 1000000 0.10400559 -1.3746133 0.060853481 -1.1675019 0.00013752759 -Loop time of 44.9291 on 4 procs for 1000000 steps with 16 atoms - -Performance: 19230.287 tau/day, 22257.276 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.75183 | 16.839 | 31.47 | 339.4 | 37.48 -Bond | 0.10416 | 0.48181 | 0.82289 | 46.2 | 1.07 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 3.0032 | 3.0414 | 3.0759 | 1.7 | 6.77 -Output | 1.6e-05 | 2.2e-05 | 2.4e-05 | 0.0 | 0.00 -Modify | 0.25426 | 2.929 | 5.4956 | 134.9 | 6.52 -Other | | 21.64 | | | 48.16 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 11 ave 14 max 8 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 46 ave 89 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 184 -Ave neighs/atom = 11.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:44 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.1 new file mode 100644 index 0000000000..18df3a8299 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.1 @@ -0,0 +1,1184 @@ +LAMMPS (30 Jun 2020) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -24.419271289937 | etot = -24.419271289937 +Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 +2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 +3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 +4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 +5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361 +6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781 +7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928 +8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092 +9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 +10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567 +11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642 +12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631 +13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189 +14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133 +15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156 +16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856 +17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583 +18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987 +19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405 +20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647 +21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809 +22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369 +23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233 +24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346 +25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906 +26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526 +27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077 +28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968 +29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211 +30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904 +31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257 +32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867 +33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852 +34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507 +35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219 +36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514 +37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912 +38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862 +39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919 +40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886 +41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804 +42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782 +43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314 +44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055 +45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749 +46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485 +47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879 +48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455 +49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044 +50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399 +51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243 +52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479 +53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922 +54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035 +55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585 +56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505 +57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103 +58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736 +59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236 +60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938 +61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495 +62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917 +63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161 +64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769 +65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472 +66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655 +67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432 +68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036 +69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229 +70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867 +71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013 +72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002 +73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148 +74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984 +75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787 +76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747 +77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832 +78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531 +79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109 +80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102 +81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123 +82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123 +83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963 +84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083 +85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708 +86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079 +87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989 +88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129 +89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776 +90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895 +91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584 +92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844 +93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754 +94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051 +95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939 +96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432 +97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932 +98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901 +99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426 +100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966 +101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303 +102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502 +103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698 +104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057 +105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107 +106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614 +107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779 +108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639 +109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256 +110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725 +111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669 +112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898 +113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764 +114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103 +115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361 +116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657 +117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038 +118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791 +119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793 +120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855 +121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179 +122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603 +123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435 +124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785 +125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502 +126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938 +127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372 +128000 ekin = 2.74926309150919 | erot = 1.83113656927751 | epot = -21.8947833530885 | etot = -17.3143836923018 +129000 ekin = 2.71720149007507 | erot = 2.89223888586493 | epot = -21.888738829699 | etot = -16.279298453759 +130000 ekin = 3.27436175016883 | erot = 2.48649258221715 | epot = -21.9126051843054 | etot = -16.1517508519195 +131000 ekin = 2.72616313783309 | erot = 2.50345885992118 | epot = -21.9360367126892 | etot = -16.7064147149349 +132000 ekin = 2.62485920187038 | erot = 3.40341903141799 | epot = -21.9656374341347 | etot = -15.9373592008463 +133000 ekin = 2.0325764784668 | erot = 2.89126702157637 | epot = -21.9394295827134 | etot = -17.0155860826702 +134000 ekin = 1.62930019559461 | erot = 1.67001909466596 | epot = -21.900605038258 | etot = -18.6012857479974 +135000 ekin = 2.45037614605464 | erot = 2.12340550038047 | epot = -21.8772864662343 | etot = -17.3035048197992 +136000 ekin = 2.29225558372926 | erot = 3.05501283629331 | epot = -21.7842467542129 | etot = -16.4369783341904 +137000 ekin = 2.71619061857373 | erot = 2.45779692364663 | epot = -21.6204232926258 | etot = -16.4464357504054 +138000 ekin = 3.30410447428295 | erot = 1.73171704445596 | epot = -21.609821441089 | etot = -16.57399992235 +139000 ekin = 2.77055079544968 | erot = 1.72559500013771 | epot = -21.7720020827881 | etot = -17.2758562872007 +140000 ekin = 2.72528465654122 | erot = 2.46411811431296 | epot = -21.8660237331067 | etot = -16.6766209622525 +141000 ekin = 2.78705568892822 | erot = 2.44850479765533 | epot = -21.8731300806739 | etot = -16.6375695940903 +142000 ekin = 3.51931490090282 | erot = 3.48544343137045 | epot = -21.8228511941687 | etot = -14.8180928618954 +143000 ekin = 2.59719776759383 | erot = 2.02350560733262 | epot = -21.8096443263653 | etot = -17.1889409514388 +144000 ekin = 3.74308404358447 | erot = 3.03564456771536 | epot = -21.8085900408448 | etot = -15.029861429545 +145000 ekin = 3.62659723153861 | erot = 2.70926904415538 | epot = -21.7250027836497 | etot = -15.3891365079557 +146000 ekin = 3.87407885398524 | erot = 2.49638573472853 | epot = -21.7001271601514 | etot = -15.3296625714376 +147000 ekin = 3.27961687549993 | erot = 2.08263345163676 | epot = -21.5857141934645 | etot = -16.2234638663278 +148000 ekin = 2.49678519214407 | erot = 1.65068656472224 | epot = -21.3397240410766 | etot = -17.1922522842103 +149000 ekin = 2.74324871192595 | erot = 2.27422609775036 | epot = -21.1619902393526 | etot = -16.1445154296762 +150000 ekin = 2.63493686559431 | erot = 2.89891054679402 | epot = -21.0669519346708 | etot = -15.5331045222825 +151000 ekin = 2.08067982512823 | erot = 2.11598312084942 | epot = -20.9754508944265 | etot = -16.7787879484489 +152000 ekin = 2.41049293269485 | erot = 2.60865966337995 | epot = -20.8324522723453 | etot = -15.8132996762705 +153000 ekin = 2.11771886644781 | erot = 2.2612193836258 | epot = -20.8689010813857 | etot = -16.4899628313121 +154000 ekin = 2.34048807401985 | erot = 2.61000659349907 | epot = -20.9736996291527 | etot = -16.0232049616338 +155000 ekin = 2.06125568994135 | erot = 3.02657060603564 | epot = -20.9977701757737 | etot = -15.9099438797968 +156000 ekin = 2.03103875451807 | erot = 3.1844861824748 | epot = -20.8318196513999 | etot = -15.616294714407 +157000 ekin = 2.34991277428576 | erot = 1.91129748769811 | epot = -20.8011437796089 | etot = -16.539933517625 +158000 ekin = 2.16899004769298 | erot = 2.47810803275591 | epot = -20.8955785127325 | etot = -16.2484804322837 +159000 ekin = 2.86703441642079 | erot = 2.2901833721065 | epot = -21.0162479016245 | etot = -15.8590301130972 +160000 ekin = 2.19810986416329 | erot = 2.37335510649732 | epot = -21.1025044999173 | etot = -16.5310395292567 +161000 ekin = 2.13983549244144 | erot = 2.44280202062021 | epot = -21.204645979403 | etot = -16.6220084663414 +162000 ekin = 1.75007978204456 | erot = 2.67089623079416 | epot = -21.2587160217762 | etot = -16.8377400089375 +163000 ekin = 2.22497705720617 | erot = 2.03752809750894 | epot = -21.4065038175883 | etot = -17.1439986628732 +164000 ekin = 2.74622171092286 | erot = 1.42968886006587 | epot = -21.5464343754361 | etot = -17.3705238044474 +165000 ekin = 2.65892253082074 | erot = 2.28893669468687 | epot = -21.5542883684299 | etot = -16.6064291429223 +166000 ekin = 3.28497940714848 | erot = 2.38441021083685 | epot = -21.4831502209917 | etot = -15.8137606030064 +167000 ekin = 3.03302043173269 | erot = 2.0371493034983 | epot = -21.552220768162 | etot = -16.482051032931 +168000 ekin = 3.16647476932142 | erot = 1.85328814856002 | epot = -21.6005552665342 | etot = -16.5807923486528 +169000 ekin = 2.24705103875432 | erot = 2.66949801663851 | epot = -21.5155875234663 | etot = -16.5990384680735 +170000 ekin = 2.43835864940733 | erot = 2.49651566577791 | epot = -21.3706724967315 | etot = -16.4357981815463 +171000 ekin = 1.91174741927943 | erot = 2.39538037263751 | epot = -21.2808048923853 | etot = -16.9736771004683 +172000 ekin = 2.88344950373025 | erot = 3.21569142102288 | epot = -21.2429879136862 | etot = -15.1438469889331 +173000 ekin = 2.75630897924877 | erot = 2.14100943461477 | epot = -21.2680309804945 | etot = -16.370712566631 +174000 ekin = 2.45420058414632 | erot = 2.2332035837858 | epot = -21.3153962561354 | etot = -16.6279920882033 +175000 ekin = 2.84815372525752 | erot = 2.37845124629735 | epot = -21.2811665321372 | etot = -16.0545615605823 +176000 ekin = 2.13811988096562 | erot = 1.89602404006214 | epot = -21.3483452704796 | etot = -17.3142013494519 +177000 ekin = 2.57845153047441 | erot = 2.74101209600055 | epot = -21.3192781201108 | etot = -15.9998144936358 +178000 ekin = 1.8362026158725 | erot = 2.58532929872161 | epot = -21.2513623538897 | etot = -16.8298304392955 +179000 ekin = 2.51664198429652 | erot = 2.38535598715308 | epot = -21.3137585755744 | etot = -16.4117606041248 +180000 ekin = 1.88870242540222 | erot = 2.46307032082017 | epot = -21.4708809842583 | etot = -17.1191082380359 +181000 ekin = 1.7573063317019 | erot = 3.04206214925082 | epot = -21.4638802199926 | etot = -16.6645117390399 +182000 ekin = 1.56372006631669 | erot = 2.0482446459855 | epot = -21.4014353137661 | etot = -17.7894706014639 +183000 ekin = 2.00375583158539 | erot = 2.82586034021598 | epot = -21.4815637987258 | etot = -16.6519476269244 +184000 ekin = 2.68318475320728 | erot = 2.43685976384415 | epot = -21.5996781237133 | etot = -16.4796336066618 +185000 ekin = 2.99744907214255 | erot = 3.19569112714916 | epot = -21.6712604055259 | etot = -15.4781202062342 +186000 ekin = 3.18086271329103 | erot = 2.43694344502803 | epot = -21.700014527818 | etot = -16.0822083694989 +187000 ekin = 2.64763078555984 | erot = 3.43034775414789 | epot = -21.6568302519365 | etot = -15.5788517122288 +188000 ekin = 2.86104386361227 | erot = 3.05673704653031 | epot = -21.5997264275815 | etot = -15.6819455174389 +189000 ekin = 2.64279940222614 | erot = 1.81959052043828 | epot = -21.5371949170904 | etot = -17.074804994426 +190000 ekin = 2.21943570515013 | erot = 1.84825749826526 | epot = -21.498320200761 | etot = -17.4306269973456 +191000 ekin = 2.27416889747069 | erot = 2.0662909239644 | epot = -21.4373070550835 | etot = -17.0968472336484 +192000 ekin = 2.27339562400024 | erot = 3.1084542715957 | epot = -21.4737141732368 | etot = -16.0918642776409 +193000 ekin = 1.95136295247808 | erot = 1.8894092381771 | epot = -21.4612356964994 | etot = -17.6204635058442 +194000 ekin = 2.46233473019503 | erot = 2.02708794085746 | epot = -21.3374302301573 | etot = -16.8480075591048 +195000 ekin = 3.12435057559399 | erot = 2.09826675864205 | epot = -21.2738979568211 | etot = -16.0512806225851 +196000 ekin = 2.70015718375597 | erot = 2.5128575582669 | epot = -21.1930998936957 | etot = -15.9800851516728 +197000 ekin = 2.55038574692144 | erot = 2.07531410993401 | epot = -21.0258757995296 | etot = -16.4001759426742 +198000 ekin = 2.70688003284557 | erot = 1.79490240776514 | epot = -21.0190268968 | etot = -16.5172444561893 +199000 ekin = 2.5693949791157 | erot = 2.33188600887061 | epot = -21.0320560569424 | etot = -16.1307750689561 +200000 ekin = 2.89114428387874 | erot = 1.42209502781995 | epot = -21.0251552631878 | etot = -16.7119159514891 +201000 ekin = 2.68221791581645 | erot = 1.55638461968673 | epot = -21.0246765678572 | etot = -16.786074032354 +202000 ekin = 2.26600119742896 | erot = 2.24264658465156 | epot = -20.966213452201 | etot = -16.4575656701204 +203000 ekin = 2.11315541926328 | erot = 2.03104522736692 | epot = -20.8925289725737 | etot = -16.7483283259435 +204000 ekin = 2.10598805427349 | erot = 1.8944018028419 | epot = -20.9063507999493 | etot = -16.9059609428339 +205000 ekin = 1.32797127466544 | erot = 2.12796235386513 | epot = -20.9546930460646 | etot = -17.4987594175341 +206000 ekin = 1.38118094354854 | erot = 2.25600442653048 | epot = -20.9248899100655 | etot = -17.2877045399865 +207000 ekin = 1.89847617306066 | erot = 1.80813925076998 | epot = -21.0282211762941 | etot = -17.3216057524635 +208000 ekin = 1.82509354299281 | erot = 3.24652806561536 | epot = -21.2820126865175 | etot = -16.2103910779094 +209000 ekin = 2.8041625285186 | erot = 2.34850039993979 | epot = -21.4041461087816 | etot = -16.2514831803232 +210000 ekin = 3.17398766473313 | erot = 3.11871773439181 | epot = -21.4808635207107 | etot = -15.1881581215857 +211000 ekin = 2.47010820072588 | erot = 2.09528143227157 | epot = -21.6056990668499 | etot = -17.0403094338525 +212000 ekin = 2.36989560577724 | erot = 1.93500906628112 | epot = -21.6842526468772 | etot = -17.3793479748188 +213000 ekin = 1.90065800582391 | erot = 2.51889248061745 | epot = -21.7615899372457 | etot = -17.3420394508043 +214000 ekin = 1.97423172880181 | erot = 2.4980598759111 | epot = -21.7892459673185 | etot = -17.3169543626056 +215000 ekin = 1.97168935774729 | erot = 3.17151545304801 | epot = -21.7903331088791 | etot = -16.6471282980838 +216000 ekin = 1.89146772443534 | erot = 1.88107923457565 | epot = -21.7542848995033 | etot = -17.9817379404923 +217000 ekin = 2.06396631795602 | erot = 1.95272203440507 | epot = -21.8104294829847 | etot = -17.7937411306236 +218000 ekin = 2.31997702749623 | erot = 1.68971395254107 | epot = -21.7623319926371 | etot = -17.7526410125998 +219000 ekin = 2.46685879548778 | erot = 2.20801864234035 | epot = -21.7696248586177 | etot = -17.0947474207895 +220000 ekin = 1.73830824437668 | erot = 3.03764928140501 | epot = -21.7250063140519 | etot = -16.9490487882702 +221000 ekin = 1.77900155382619 | erot = 2.78474425452726 | epot = -21.7358321600373 | etot = -17.1720863516838 +222000 ekin = 2.62686448871845 | erot = 2.86058966709522 | epot = -21.6939796138854 | etot = -16.2065254580717 +223000 ekin = 3.04452612483164 | erot = 1.94024942191071 | epot = -21.7122663420572 | etot = -16.7274907953149 +224000 ekin = 2.718937145138 | erot = 2.42480319358565 | epot = -21.6802900448522 | etot = -16.5365497061286 +225000 ekin = 2.02691300626945 | erot = 3.37602856858266 | epot = -21.6857094668298 | etot = -16.2827678919777 +226000 ekin = 2.36557492667929 | erot = 2.39082460572007 | epot = -21.7553390008386 | etot = -16.9989394684392 +227000 ekin = 2.73620885172714 | erot = 2.63025691267084 | epot = -21.818043188201 | etot = -16.451577423803 +228000 ekin = 2.08980697083006 | erot = 2.26883720629955 | epot = -21.880544956506 | etot = -17.5219007793764 +229000 ekin = 1.80144547388731 | erot = 1.79654911472853 | epot = -21.9628584317261 | etot = -18.3648638431102 +230000 ekin = 2.77451167134285 | erot = 2.22776499369623 | epot = -21.9854420760081 | etot = -16.983165410969 +231000 ekin = 3.15850107875523 | erot = 2.7756116636273 | epot = -21.9726828438209 | etot = -16.0385701014384 +232000 ekin = 1.86960416304709 | erot = 1.70620936865288 | epot = -22.0086347294912 | etot = -18.4328211977913 +233000 ekin = 1.75933775527383 | erot = 1.56532056032101 | epot = -21.9899365513674 | etot = -18.6652782357726 +234000 ekin = 2.33698261677869 | erot = 2.05550388448924 | epot = -21.9120502409319 | etot = -17.5195637396639 +235000 ekin = 1.9573829360185 | erot = 2.52333284033808 | epot = -21.8594642182283 | etot = -17.3787484418717 +236000 ekin = 2.2617849997626 | erot = 1.90928533288046 | epot = -21.8749689452558 | etot = -17.7038986126127 +237000 ekin = 2.48853198845777 | erot = 2.64888724219513 | epot = -21.9453266234327 | etot = -16.8079073927798 +238000 ekin = 2.21038428000156 | erot = 2.7424361712651 | epot = -22.0000238560637 | etot = -17.0472034047971 +239000 ekin = 2.72852713027264 | erot = 2.49133994747208 | epot = -22.0182378682277 | etot = -16.7983707904829 +240000 ekin = 3.10387064960454 | erot = 2.19174616842279 | epot = -21.9254266959964 | etot = -16.629809877969 +241000 ekin = 3.04688823533615 | erot = 2.65417483072321 | epot = -21.8524309009232 | etot = -16.1513678348639 +242000 ekin = 2.22655833358292 | erot = 2.33728691596105 | epot = -21.775606752996 | etot = -17.211761503452 +243000 ekin = 1.53720920161825 | erot = 2.80453969203578 | epot = -21.7184041577432 | etot = -17.3766552640892 +244000 ekin = 1.91538946868823 | erot = 2.4387847070438 | epot = -21.6211228029713 | etot = -17.2669486272392 +245000 ekin = 1.95684890248336 | erot = 2.60788082483666 | epot = -21.4938704859113 | etot = -16.9291407585913 +246000 ekin = 2.07153989492555 | erot = 2.40695304198482 | epot = -21.4521110801275 | etot = -16.9736181432171 +247000 ekin = 1.55669060713796 | erot = 2.27930456834644 | epot = -21.4122603878221 | etot = -17.5762652123377 +248000 ekin = 1.83803563986085 | erot = 2.56773709137239 | epot = -21.4358565123266 | etot = -17.0300837810933 +249000 ekin = 1.79842337395836 | erot = 2.04417900475198 | epot = -21.5079955681831 | etot = -17.6653931894727 +250000 ekin = 1.68165772872533 | erot = 3.39425180338125 | epot = -21.5394505717881 | etot = -16.4635410396816 +251000 ekin = 2.13109176968443 | erot = 3.25918860829495 | epot = -21.5291832995953 | etot = -16.1389029216159 +252000 ekin = 2.053654740928 | erot = 2.53782822604964 | epot = -21.5554268525819 | etot = -16.9639438856043 +253000 ekin = 1.65815317720656 | erot = 3.2103686272941 | epot = -21.5801245998449 | etot = -16.7116027953443 +254000 ekin = 2.32643739073982 | erot = 3.10897981239372 | epot = -21.5778214253297 | etot = -16.1424042221962 +255000 ekin = 2.50573519817545 | erot = 2.76783941653296 | epot = -21.5566198260725 | etot = -16.2830452113641 +256000 ekin = 1.97360306022237 | erot = 2.62555911992843 | epot = -21.5492296987675 | etot = -16.9500675186167 +257000 ekin = 2.23010041401886 | erot = 3.26408085278294 | epot = -21.5699664805037 | etot = -16.0757852137019 +258000 ekin = 2.04489236085684 | erot = 1.84672249628675 | epot = -21.6871004150333 | etot = -17.7954855578897 +259000 ekin = 2.87368351206713 | erot = 2.78936048482183 | epot = -21.79465654858 | etot = -16.131612551691 +260000 ekin = 2.90723740318823 | erot = 2.19282117735075 | epot = -21.8510164466681 | etot = -16.7509578661291 +261000 ekin = 2.76826717813612 | erot = 2.3408102568469 | epot = -21.8996159314726 | etot = -16.7905384964896 +262000 ekin = 3.52272168049175 | erot = 1.77108921100701 | epot = -21.9183679745592 | etot = -16.6245570830604 +263000 ekin = 3.08415540167847 | erot = 2.42542153733818 | epot = -21.8525939259305 | etot = -16.3430169869139 +264000 ekin = 2.24750828021794 | erot = 2.03549249484823 | epot = -21.8644003610158 | etot = -17.5813995859496 +265000 ekin = 1.9256244934252 | erot = 2.50003397851261 | epot = -21.7368613865555 | etot = -17.3112029146177 +266000 ekin = 2.39663137918843 | erot = 3.25281234980079 | epot = -21.6911624005759 | etot = -16.0417186715867 +267000 ekin = 1.71138772864696 | erot = 2.23669516146945 | epot = -21.656773778734 | etot = -17.7086908886176 +268000 ekin = 2.1012342991695 | erot = 3.22431689054768 | epot = -21.6149417342532 | etot = -16.289390544536 +269000 ekin = 1.96288847894507 | erot = 2.78695129937916 | epot = -21.5074378362073 | etot = -16.7575980578831 +270000 ekin = 2.11352321718224 | erot = 2.66970769590072 | epot = -21.4082402788558 | etot = -16.6250093657728 +271000 ekin = 2.187367149063 | erot = 3.10651896358249 | epot = -21.2262888361409 | etot = -15.9324027234954 +272000 ekin = 2.53123659603481 | erot = 2.28031086814788 | epot = -21.0667233503151 | etot = -16.2551758861324 +273000 ekin = 1.93620978534757 | erot = 1.99248019508239 | epot = -21.0024789385132 | etot = -17.0737889580832 +274000 ekin = 1.90995249837777 | erot = 2.21197524437096 | epot = -21.0425035783664 | etot = -16.9205758356177 +275000 ekin = 1.7924862003403 | erot = 3.10053081821809 | epot = -21.0804706135493 | etot = -16.1874535949909 +276000 ekin = 3.35665649861731 | erot = 2.41114048919769 | epot = -21.0250329806457 | etot = -15.2572359928307 +277000 ekin = 2.41733347319127 | erot = 1.50728350741789 | epot = -20.9704854598112 | etot = -17.045868479202 +278000 ekin = 2.53927407792784 | erot = 2.14772203209251 | epot = -20.9597795409701 | etot = -16.2727834309497 +279000 ekin = 1.9086257726176 | erot = 2.39006859456279 | epot = -20.9691625784233 | etot = -16.6704682112429 +280000 ekin = 2.3712715434438 | erot = 3.59520758009785 | epot = -20.8511344732567 | etot = -14.884655349715 +281000 ekin = 1.76900280298917 | erot = 1.79532059184944 | epot = -20.9241533960326 | etot = -17.3598300011939 +282000 ekin = 2.27081772250325 | erot = 3.05002296036257 | epot = -20.8869696699162 | etot = -15.5661289870504 +283000 ekin = 2.18678338225262 | erot = 2.20808584908431 | epot = -20.8425952687799 | etot = -16.4477260374429 +284000 ekin = 1.91967212543913 | erot = 2.20885942937705 | epot = -20.8702716845898 | etot = -16.7417401297736 +285000 ekin = 3.15534421247094 | erot = 1.80733118017555 | epot = -21.0506046634905 | etot = -16.0879292708441 +286000 ekin = 3.87414654801577 | erot = 1.83540293712377 | epot = -21.2318072144161 | etot = -15.5222577292766 +287000 ekin = 3.65199335032365 | erot = 2.91368616965972 | epot = -21.3038992633635 | etot = -14.7382197433801 +288000 ekin = 3.25566938715965 | erot = 1.61414633945368 | epot = -21.2971542306353 | etot = -16.427338504022 +289000 ekin = 2.57263419624199 | erot = 2.78652542009298 | epot = -21.270831111226 | etot = -15.911671494891 +290000 ekin = 2.70850264399552 | erot = 2.41920167874741 | epot = -21.2832461285427 | etot = -16.1555418057998 +291000 ekin = 2.06015522240602 | erot = 2.36096794039798 | epot = -21.2800181616414 | etot = -16.8588949988374 +292000 ekin = 2.28565579809197 | erot = 2.0492309975275 | epot = -21.3390392809808 | etot = -17.0041524853614 +293000 ekin = 2.24969697991474 | erot = 2.35258801570063 | epot = -21.4487457699855 | etot = -16.8464607743701 +294000 ekin = 2.93116374685755 | erot = 2.88908330420809 | epot = -21.5301464521074 | etot = -15.7098994010417 +295000 ekin = 2.66799463567933 | erot = 2.29137040664776 | epot = -21.6929279927361 | etot = -16.733562950409 +296000 ekin = 2.20703557359524 | erot = 2.91779932622371 | epot = -21.745669704948 | etot = -16.6208348051291 +297000 ekin = 2.17709774147519 | erot = 3.31374313109423 | epot = -21.7393959864692 | etot = -16.2485551138997 +298000 ekin = 2.9129468421301 | erot = 2.35672300219859 | epot = -21.6957115365355 | etot = -16.4260416922068 +299000 ekin = 3.16776997287189 | erot = 2.2391818507998 | epot = -21.8064946029841 | etot = -16.3995427793124 +300000 ekin = 3.29561200430319 | erot = 1.38909463218868 | epot = -21.88075107193 | etot = -17.1960444354381 +301000 ekin = 2.38366117761117 | erot = 3.3087020645508 | epot = -21.8991772346975 | etot = -16.2068139925356 +302000 ekin = 2.92578534773873 | erot = 3.24773085922143 | epot = -21.8654359309133 | etot = -15.6919197239531 +303000 ekin = 2.41046706286872 | erot = 2.62044101440911 | epot = -21.8547021809442 | etot = -16.8237941036664 +304000 ekin = 2.22973717088315 | erot = 2.69550632779805 | epot = -21.7935318306645 | etot = -16.8682883319833 +305000 ekin = 2.37917924648061 | erot = 2.39025207841258 | epot = -21.7682058013904 | etot = -16.9987744764972 +306000 ekin = 1.94479260294372 | erot = 2.89926351945751 | epot = -21.7686335450968 | etot = -16.9245774226955 +307000 ekin = 2.51329193607427 | erot = 2.07893464323809 | epot = -21.710948391274 | etot = -17.1187218119617 +308000 ekin = 2.81355602400968 | erot = 2.63100444247636 | epot = -21.7026983871469 | etot = -16.2581379206609 +309000 ekin = 2.33327686418279 | erot = 2.12127029003217 | epot = -21.6762127568296 | etot = -17.2216656026146 +310000 ekin = 2.52298184126179 | erot = 3.21591454963617 | epot = -21.695142164932 | etot = -15.956245774034 +311000 ekin = 2.34923515117596 | erot = 3.03949532400544 | epot = -21.7087574865082 | etot = -16.3200270113268 +312000 ekin = 1.8269200765792 | erot = 3.25879908323384 | epot = -21.581493453196 | etot = -16.495774293383 +313000 ekin = 1.63600964511319 | erot = 2.08094899400482 | epot = -21.606397547734 | etot = -17.889438908616 +314000 ekin = 2.27293762564082 | erot = 2.5685903273234 | epot = -21.6199211148905 | etot = -16.7783931619263 +315000 ekin = 2.5313505044608 | erot = 2.13255412771189 | epot = -21.6994892370102 | etot = -17.0355846048375 +316000 ekin = 1.99528950863063 | erot = 1.8009779719585 | epot = -21.7144101219026 | etot = -17.9181426413135 +317000 ekin = 2.11352183168035 | erot = 2.00935618346838 | epot = -21.702888210866 | etot = -17.5800101957173 +318000 ekin = 2.29665458459675 | erot = 1.9218837801722 | epot = -21.6711519227436 | etot = -17.4526135579747 +319000 ekin = 1.98093881438111 | erot = 1.68246475076764 | epot = -21.5680359341469 | etot = -17.9046323689982 +320000 ekin = 2.46251923881396 | erot = 3.07047264047418 | epot = -21.5096210718397 | etot = -15.9766291925515 +321000 ekin = 1.85318841838943 | erot = 2.6741946235276 | epot = -21.5386927047478 | etot = -17.0113096628308 +322000 ekin = 1.94542919328061 | erot = 3.36132448976007 | epot = -21.462118312038 | etot = -16.1553646289973 +323000 ekin = 1.92568445593302 | erot = 2.08578688156951 | epot = -21.4990899081635 | etot = -17.487618570661 +324000 ekin = 2.21374645511898 | erot = 2.45979330983641 | epot = -21.6010648344435 | etot = -16.9275250694881 +325000 ekin = 2.71973630116966 | erot = 2.37178970012744 | epot = -21.712426807882 | etot = -16.6209008065849 +326000 ekin = 1.88824000887386 | erot = 1.92165807946833 | epot = -21.7667410841736 | etot = -17.9568429958315 +327000 ekin = 3.03069091411613 | erot = 1.66905303717587 | epot = -21.8444186282852 | etot = -17.1446746769932 +328000 ekin = 2.74111841160537 | erot = 1.91707691036631 | epot = -21.8825192055331 | etot = -17.2243238835614 +329000 ekin = 2.94134490087235 | erot = 3.13982603162578 | epot = -21.9373718647512 | etot = -15.8562009322531 +330000 ekin = 2.91659917154128 | erot = 2.01302494652939 | epot = -21.9334919050175 | etot = -17.0038677869468 +331000 ekin = 2.28401437900765 | erot = 2.04959290659006 | epot = -21.9235871145697 | etot = -17.589979828972 +332000 ekin = 2.41477240701933 | erot = 3.18206286535344 | epot = -21.9762685570111 | etot = -16.3794332846383 +333000 ekin = 2.45632306729147 | erot = 2.70981698021117 | epot = -22.0802863854372 | etot = -16.9141463379346 +334000 ekin = 2.37343096192712 | erot = 2.99538841337669 | epot = -22.1169059815891 | etot = -16.7480866062853 +335000 ekin = 2.11258102220993 | erot = 3.56563799589785 | epot = -22.1589708630881 | etot = -16.4807518449803 +336000 ekin = 2.63443561655341 | erot = 2.12835506840877 | epot = -22.135253476801 | etot = -17.3724627918388 +337000 ekin = 2.74032565197819 | erot = 2.73568544119591 | epot = -22.1162186765824 | etot = -16.6402075834083 +338000 ekin = 1.84481246769261 | erot = 2.23462418681718 | epot = -22.1932263562086 | etot = -18.1137897016988 +339000 ekin = 1.56179484671187 | erot = 2.48907003494865 | epot = -22.2362997512502 | etot = -18.1854348695896 +340000 ekin = 1.46400835747893 | erot = 4.0512188877133 | epot = -22.1550062300509 | etot = -16.6397789848587 +341000 ekin = 1.68583362524713 | erot = 2.79345882658496 | epot = -22.1357452359775 | etot = -17.6564527841454 +342000 ekin = 1.96314395645267 | erot = 2.74466248035308 | epot = -22.1973030330981 | etot = -17.4894965962924 +343000 ekin = 2.66788553126356 | erot = 3.18183761806682 | epot = -22.2887136544829 | etot = -16.4389905051526 +344000 ekin = 1.78884972348303 | erot = 2.18066038812641 | epot = -22.3196903631289 | etot = -18.3501802515195 +345000 ekin = 1.54101094076145 | erot = 1.85848281555012 | epot = -22.3637723164297 | etot = -18.9642785601181 +346000 ekin = 1.69292596460904 | erot = 1.8080316670706 | epot = -22.3281555406487 | etot = -18.827197908969 +347000 ekin = 1.37586220035546 | erot = 2.61615920278041 | epot = -22.3502414839316 | etot = -18.3582200807958 +348000 ekin = 2.1379756238867 | erot = 2.8590037384953 | epot = -22.3431546343773 | etot = -17.3461752719953 +349000 ekin = 1.82920941743142 | erot = 1.97683001829644 | epot = -22.358647853278 | etot = -18.5526084175502 +350000 ekin = 1.78940567302629 | erot = 2.50961291060183 | epot = -22.3435711705442 | etot = -18.0445525869161 +351000 ekin = 1.68761490497198 | erot = 2.81740261848487 | epot = -22.413948353252 | etot = -17.9089308297951 +352000 ekin = 2.77021596792832 | erot = 2.15256490237832 | epot = -22.5845859351651 | etot = -17.6618050648585 +353000 ekin = 3.56514294827437 | erot = 1.46623266587274 | epot = -22.6366139885995 | etot = -17.6052383744524 +354000 ekin = 3.44768413783611 | erot = 2.2508741161152 | epot = -22.5521676274445 | etot = -16.8536093734932 +355000 ekin = 2.0339222695118 | erot = 2.90917743936019 | epot = -22.5104712522892 | etot = -17.5673715434172 +356000 ekin = 2.10642401704757 | erot = 3.31919387591753 | epot = -22.5408670189009 | etot = -17.1152491259358 +357000 ekin = 2.76519653125328 | erot = 2.50858960423796 | epot = -22.5185760247454 | etot = -17.2447898892542 +358000 ekin = 2.5374658712045 | erot = 2.2647702680074 | epot = -22.5067305203673 | etot = -17.7044943811554 +359000 ekin = 3.23575918003202 | erot = 2.52804611996866 | epot = -22.5983600193657 | etot = -16.834554719365 +360000 ekin = 2.59182745067507 | erot = 1.97199586910126 | epot = -22.6431957503706 | etot = -18.0793724305942 +361000 ekin = 2.61187422629997 | erot = 2.50384597992352 | epot = -22.6889255875949 | etot = -17.5732053813714 +362000 ekin = 2.38478129908564 | erot = 3.84225576928699 | epot = -22.6416012117121 | etot = -16.4145641433395 +363000 ekin = 2.88499903144359 | erot = 1.98712884581536 | epot = -22.5277585455565 | etot = -17.6556306682975 +364000 ekin = 2.24472586183289 | erot = 1.87849655022233 | epot = -22.4027818145434 | etot = -18.2795594024882 +365000 ekin = 2.04314188489358 | erot = 2.81001232738016 | epot = -22.2276048128305 | etot = -17.3744506005568 +366000 ekin = 2.26658685631362 | erot = 1.95650208645697 | epot = -22.1895525177766 | etot = -17.966463575006 +367000 ekin = 2.81568040956379 | erot = 2.51870737095405 | epot = -22.2465449976265 | etot = -16.9121572171087 +368000 ekin = 2.81607406017701 | erot = 2.1866718839128 | epot = -22.3661835489406 | etot = -17.3634376048508 +369000 ekin = 2.31666862853353 | erot = 2.84859903953565 | epot = -22.4308123375305 | etot = -17.2655446694613 +370000 ekin = 2.66612981804874 | erot = 2.10389084208224 | epot = -22.505799930102 | etot = -17.7357792699711 +371000 ekin = 2.19552758440374 | erot = 3.61117481442869 | epot = -22.5711545036622 | etot = -16.7644521048298 +372000 ekin = 1.77345963407765 | erot = 3.42406482157981 | epot = -22.66405706261 | etot = -17.4665326069525 +373000 ekin = 2.14860861324314 | erot = 2.79097682151395 | epot = -22.7141452937347 | etot = -17.7745598589776 +374000 ekin = 2.69445806056395 | erot = 3.57889438136966 | epot = -22.860153056641 | etot = -16.5868006147074 +375000 ekin = 2.40579827793462 | erot = 2.98564029581681 | epot = -22.9188993843038 | etot = -17.5274608105523 +376000 ekin = 3.36516934625557 | erot = 3.24766546156016 | epot = -22.940715917868 | etot = -16.3278811100523 +377000 ekin = 3.18983781467362 | erot = 2.65450417571542 | epot = -22.8850374180386 | etot = -17.0406954276496 +378000 ekin = 1.54656075265338 | erot = 2.66317423977111 | epot = -22.8855901030291 | etot = -18.6758551106046 +379000 ekin = 1.93839150288505 | erot = 2.54534031143981 | epot = -22.9043634096536 | etot = -18.4206315953288 +380000 ekin = 2.66254728899606 | erot = 2.88892403669479 | epot = -22.9338385289327 | etot = -17.3823672032419 +381000 ekin = 2.95357480274557 | erot = 2.1770881328374 | epot = -22.9777297037143 | etot = -17.8470667681313 +382000 ekin = 2.58828801972808 | erot = 2.01895528744468 | epot = -22.9240694006084 | etot = -18.3168260934356 +383000 ekin = 2.01537544096934 | erot = 2.50444896556415 | epot = -22.9471970402487 | etot = -18.4273726337152 +384000 ekin = 2.1008854766715 | erot = 2.19856058469132 | epot = -22.9599217884816 | etot = -18.6604757271188 +385000 ekin = 1.91384966632105 | erot = 1.63022965207194 | epot = -22.9760629278411 | etot = -19.4319836094481 +386000 ekin = 1.56010650102716 | erot = 1.35861854215736 | epot = -23.0225779741027 | etot = -20.1038529309182 +387000 ekin = 2.21264194719196 | erot = 1.75007226671446 | epot = -23.0228562328387 | etot = -19.0601420189323 +388000 ekin = 1.98740987493218 | erot = 1.95984350341523 | epot = -22.9305477811724 | etot = -18.983294402825 +389000 ekin = 2.54192883121441 | erot = 2.33922416322361 | epot = -22.9249127695712 | etot = -18.0437597751332 +390000 ekin = 2.07846479778646 | erot = 1.88716644515798 | epot = -22.8328701541731 | etot = -18.8672389112287 +391000 ekin = 1.85214179314428 | erot = 2.41299153787073 | epot = -22.7996788423596 | etot = -18.5345455113446 +392000 ekin = 2.1990161201673 | erot = 2.89998817237143 | epot = -22.7987091159473 | etot = -17.6997048234086 +393000 ekin = 2.15260515278705 | erot = 3.19524728171092 | epot = -22.8896620280071 | etot = -17.5418095935092 +394000 ekin = 1.99225032343945 | erot = 2.14729304405154 | epot = -22.8800416390029 | etot = -18.7404982715119 +395000 ekin = 2.03378474286714 | erot = 2.5027536840914 | epot = -22.9316292594111 | etot = -18.3950908324525 +396000 ekin = 2.1438632384243 | erot = 1.95894279389406 | epot = -23.0275362016084 | etot = -18.92473016929 +397000 ekin = 2.3982267029558 | erot = 1.6520465154777 | epot = -23.1343663061977 | etot = -19.0840930877642 +398000 ekin = 3.58481792746973 | erot = 2.51392910802386 | epot = -23.2457545351658 | etot = -17.1470074996722 +399000 ekin = 2.65690049350562 | erot = 1.78819644367598 | epot = -23.3515850649259 | etot = -18.9064881277443 +400000 ekin = 2.51173640894656 | erot = 2.10904826584645 | epot = -23.4207879652203 | etot = -18.8000032904273 +401000 ekin = 2.051233917874 | erot = 2.1536921336815 | epot = -23.4762000730604 | etot = -19.2712740215049 +402000 ekin = 2.43380846674055 | erot = 2.11259263785444 | epot = -23.4648112610383 | etot = -18.9184101564433 +403000 ekin = 2.53609107080855 | erot = 2.81280118329428 | epot = -23.5344895971956 | etot = -18.1855973430928 +404000 ekin = 2.18209195546023 | erot = 2.63706526020475 | epot = -23.6211046727682 | etot = -18.8019474571032 +405000 ekin = 2.45129457425945 | erot = 2.40500271478244 | epot = -23.6324000926426 | etot = -18.7761028036007 +406000 ekin = 2.21962265364597 | erot = 2.24914950938542 | epot = -23.6519777970511 | etot = -19.1832056340197 +407000 ekin = 1.98553912077512 | erot = 2.77856927236326 | epot = -23.557236944138 | etot = -18.7931285509997 +408000 ekin = 2.57635800289226 | erot = 2.58086436198046 | epot = -23.4362831006766 | etot = -18.2790607358039 +409000 ekin = 2.36933136766419 | erot = 2.25922617215654 | epot = -23.3257538962906 | etot = -18.6971963564699 +410000 ekin = 2.02248038283451 | erot = 1.96486213113069 | epot = -23.3085205990924 | etot = -19.3211780851272 +411000 ekin = 1.8788974806599 | erot = 2.6514468933077 | epot = -23.288114132028 | etot = -18.7577697580604 +412000 ekin = 1.99373261308744 | erot = 2.68967710559433 | epot = -23.2520689125676 | etot = -18.5686591938858 +413000 ekin = 2.38901265794743 | erot = 2.64559329464322 | epot = -23.1974799245766 | etot = -18.1628739719859 +414000 ekin = 2.42764537426657 | erot = 1.75171638842505 | epot = -23.1227256481796 | etot = -18.943363885488 +415000 ekin = 2.76411872449006 | erot = 2.44214574701597 | epot = -23.1777400120228 | etot = -17.9714755405168 +416000 ekin = 2.08293620051845 | erot = 2.76581176915863 | epot = -23.186622003278 | etot = -18.337874033601 +417000 ekin = 1.99975250190993 | erot = 1.9578721634496 | epot = -23.1905597787985 | etot = -19.2329351134389 +418000 ekin = 2.38311403931269 | erot = 2.55890369849375 | epot = -23.1547990589628 | etot = -18.2127813211564 +419000 ekin = 2.98411599395291 | erot = 2.57059785409318 | epot = -23.0506701290817 | etot = -17.4959562810356 +420000 ekin = 2.60188910540588 | erot = 2.46051136519661 | epot = -22.9584750453702 | etot = -17.8960745747677 +421000 ekin = 2.51721839958931 | erot = 1.77803097918895 | epot = -22.9478270423399 | etot = -18.6525776635616 +422000 ekin = 2.73215994330404 | erot = 1.67289719515518 | epot = -22.9366997516619 | etot = -18.5316426132027 +423000 ekin = 2.13301592734426 | erot = 2.54982791014141 | epot = -22.8120609726708 | etot = -18.1292171351851 +424000 ekin = 1.90609667850123 | erot = 2.31895806505094 | epot = -22.7750025410849 | etot = -18.5499477975327 +425000 ekin = 2.37363345292966 | erot = 1.95591998920184 | epot = -22.7837602756269 | etot = -18.4542068334954 +426000 ekin = 2.23506150102974 | erot = 2.60957702289923 | epot = -22.8034248715963 | etot = -17.9587863476673 +427000 ekin = 1.8858071920588 | erot = 2.12670154749625 | epot = -22.9703036100131 | etot = -18.957794870458 +428000 ekin = 1.93190556918249 | erot = 2.45435859297294 | epot = -23.1028032345637 | etot = -18.7165390724082 +429000 ekin = 1.72625681322915 | erot = 2.16391616195066 | epot = -23.1169612720762 | etot = -19.2267882968964 +430000 ekin = 2.31229851925652 | erot = 2.14059498772528 | epot = -23.123947656521 | etot = -18.6710541495392 +431000 ekin = 2.45856801873639 | erot = 2.41565239614123 | epot = -23.1343729492306 | etot = -18.260152534353 +432000 ekin = 2.80045086542028 | erot = 2.19133218252703 | epot = -23.1425691977264 | etot = -18.1507861497791 +433000 ekin = 2.20382151693237 | erot = 1.62233615534329 | epot = -23.186811655719 | etot = -19.3606539834433 +434000 ekin = 2.5912014730388 | erot = 2.35257474145033 | epot = -23.2139624944838 | etot = -18.2701862799947 +435000 ekin = 2.292878018016 | erot = 2.54026793769998 | epot = -23.1933803471397 | etot = -18.3602343914237 +436000 ekin = 2.43255475285637 | erot = 2.74965402216776 | epot = -23.2431213562246 | etot = -18.0609125812005 +437000 ekin = 1.64425595993858 | erot = 3.23323066283653 | epot = -23.2344898707627 | etot = -18.3570032479876 +438000 ekin = 1.56118873048903 | erot = 2.60253121414272 | epot = -23.1306562811571 | etot = -18.9669363365254 +439000 ekin = 2.30492577643288 | erot = 1.9389279713903 | epot = -23.1381949153658 | etot = -18.8943411675426 +440000 ekin = 2.52026113610471 | erot = 3.04666677428385 | epot = -23.1986879717886 | etot = -17.6317600614 +441000 ekin = 2.79914634628251 | erot = 2.54581028632591 | epot = -23.1725956938593 | etot = -17.8276390612509 +442000 ekin = 2.93509023618977 | erot = 2.87676477127226 | epot = -23.1159592458781 | etot = -17.304104238416 +443000 ekin = 1.96857488695096 | erot = 1.76444429617767 | epot = -23.0441054580414 | etot = -19.3110862749127 +444000 ekin = 2.00750191739409 | erot = 2.2534047751145 | epot = -22.9735423472635 | etot = -18.712635654755 +445000 ekin = 2.22546986952724 | erot = 2.06326830023309 | epot = -22.8095964231444 | etot = -18.5208582533841 +446000 ekin = 2.4450124715022 | erot = 2.3730159305034 | epot = -22.7149791043001 | etot = -17.8969507022945 +447000 ekin = 2.27692613820669 | erot = 2.40593386102284 | epot = -22.7350457195192 | etot = -18.0521857202897 +448000 ekin = 2.17715994902024 | erot = 1.93996223845971 | epot = -22.8484345777469 | etot = -18.7313123902669 +449000 ekin = 2.2196798712192 | erot = 2.34285870025318 | epot = -22.938199826666 | etot = -18.3756612551936 +450000 ekin = 2.75054977353848 | erot = 1.97938557871968 | epot = -22.8928697422248 | etot = -18.1629343899666 +451000 ekin = 2.21115355148631 | erot = 2.13373186546172 | epot = -22.9268989776618 | etot = -18.5820135607137 +452000 ekin = 2.54346617380347 | erot = 2.35731335928095 | epot = -22.9645722362833 | etot = -18.0637927031988 +453000 ekin = 2.2284644335428 | erot = 1.78504863466535 | epot = -22.9494030803646 | etot = -18.9358900121564 +454000 ekin = 2.43981950788672 | erot = 2.59540327726185 | epot = -22.8784508334485 | etot = -17.8432280482999 +455000 ekin = 2.04589395219366 | erot = 2.7960521140105 | epot = -22.6640287607136 | etot = -17.8220826945095 +456000 ekin = 2.02066497153519 | erot = 2.51421900073603 | epot = -22.4777086012038 | etot = -17.9428246289326 +457000 ekin = 2.62428771899347 | erot = 2.43881206937848 | epot = -22.3598178635714 | etot = -17.2967180751994 +458000 ekin = 2.00990487485324 | erot = 1.99234707595584 | epot = -22.2532334283702 | etot = -18.2509814775611 +459000 ekin = 1.75250109782347 | erot = 2.49689893971802 | epot = -22.2437782516535 | etot = -17.994378214112 +460000 ekin = 1.9190487289221 | erot = 2.07624013444807 | epot = -22.2370852343625 | etot = -18.2417963709923 +461000 ekin = 1.56836892852198 | erot = 1.28974645955658 | epot = -22.2063748439499 | etot = -19.3482594558713 +462000 ekin = 2.45168650095568 | erot = 1.36025556758079 | epot = -22.3059327256893 | etot = -18.4939906571528 +463000 ekin = 2.64349639743884 | erot = 2.07826809667296 | epot = -22.4269210824658 | etot = -17.705156588354 +464000 ekin = 2.67294933942793 | erot = 3.73619931212747 | epot = -22.5513294295021 | etot = -16.1421807779467 +465000 ekin = 1.95387776347697 | erot = 2.23929165445271 | epot = -22.7354276602965 | etot = -18.5422582423668 +466000 ekin = 2.13358131772513 | erot = 2.9628231040371 | epot = -22.8413443832467 | etot = -17.7449399614844 +467000 ekin = 2.46622692687387 | erot = 2.11619893803783 | epot = -23.0236293811154 | etot = -18.4412035162037 +468000 ekin = 1.99045166389675 | erot = 1.6285380006184 | epot = -23.0932840681895 | etot = -19.4742944036743 +469000 ekin = 2.49670871865504 | erot = 2.63664907892974 | epot = -23.1383213964888 | etot = -18.0049635989041 +470000 ekin = 2.92207685554493 | erot = 3.21710942124273 | epot = -23.1429890223789 | etot = -17.0038027455912 +471000 ekin = 2.36481422254557 | erot = 1.72322177619039 | epot = -23.1018283304032 | etot = -19.0137923316673 +472000 ekin = 2.18517765615792 | erot = 2.00241070370021 | epot = -23.0699010011102 | etot = -18.8823126412521 +473000 ekin = 2.37141527291476 | erot = 2.86124879212049 | epot = -23.0301508899776 | etot = -17.7974868249423 +474000 ekin = 2.18573397152438 | erot = 2.60055996125085 | epot = -22.9109845829656 | etot = -18.1246906501904 +475000 ekin = 2.39664419497567 | erot = 2.01359105802913 | epot = -22.8103966693808 | etot = -18.400161416376 +476000 ekin = 2.106779684052 | erot = 2.60326535898524 | epot = -22.8093298667681 | etot = -18.0992848237309 +477000 ekin = 2.53303116397527 | erot = 3.55507509768021 | epot = -22.7929172799516 | etot = -16.7048110182962 +478000 ekin = 2.40644412232746 | erot = 2.73235251079285 | epot = -22.7008644942783 | etot = -17.562067861158 +479000 ekin = 1.2774884884165 | erot = 2.99242202231977 | epot = -22.6580451660686 | etot = -18.3881346553323 +480000 ekin = 1.82378442133505 | erot = 2.13912569674403 | epot = -22.6273806665075 | etot = -18.6644705484284 +481000 ekin = 2.38794676527735 | erot = 3.18394268862154 | epot = -22.652698250081 | etot = -17.0808087961821 +482000 ekin = 3.20103552737715 | erot = 2.41980408559651 | epot = -22.6098898945504 | etot = -16.9890502815768 +483000 ekin = 3.03840673317681 | erot = 2.48624445057528 | epot = -22.5747152180487 | etot = -17.0500640342966 +484000 ekin = 2.70186903599877 | erot = 2.52680102607677 | epot = -22.6043659240374 | etot = -17.3756958619618 +485000 ekin = 3.27237676088605 | erot = 2.42435226331311 | epot = -22.5971021698101 | etot = -16.9003731456109 +486000 ekin = 1.96601696665902 | erot = 1.75893246838797 | epot = -22.6399989280022 | etot = -18.9150494929552 +487000 ekin = 2.62348602949564 | erot = 2.50764223408898 | epot = -22.7315097398775 | etot = -17.6003814762928 +488000 ekin = 1.75208653704965 | erot = 2.64490018417003 | epot = -22.7893685606217 | etot = -18.3923818394021 +489000 ekin = 2.08736451702833 | erot = 2.95231225184179 | epot = -22.8795542371813 | etot = -17.8398774683112 +490000 ekin = 2.30758266641326 | erot = 2.33160202425018 | epot = -22.8824154392574 | etot = -18.2432307485939 +491000 ekin = 2.48198002403303 | erot = 2.59526090835888 | epot = -22.8753520101327 | etot = -17.7981110777408 +492000 ekin = 3.28206840084522 | erot = 2.18523064608534 | epot = -22.8554585939889 | etot = -17.3881595470583 +493000 ekin = 3.37968205627646 | erot = 2.35359230702798 | epot = -22.802471593836 | etot = -17.0691972305315 +494000 ekin = 3.57469694905841 | erot = 2.2485639294812 | epot = -22.8021092664721 | etot = -16.9788483879325 +495000 ekin = 2.5052834294994 | erot = 2.15847696242519 | epot = -22.7974611109899 | etot = -18.1337007190653 +496000 ekin = 1.95424552563439 | erot = 3.58261919463167 | epot = -22.8351163728141 | etot = -17.298251652548 +497000 ekin = 2.22184693843012 | erot = 2.46505638343575 | epot = -22.8411234790096 | etot = -18.1542201571438 +498000 ekin = 1.72646972661644 | erot = 2.39649152448662 | epot = -22.7771984845447 | etot = -18.6542372334417 +499000 ekin = 2.44587532386558 | erot = 2.82724443292545 | epot = -22.7933140861756 | etot = -17.5201943293846 +500000 ekin = 2.78510450558426 | erot = 2.23272713529476 | epot = -22.8971262576266 | etot = -17.8792946167476 +501000 ekin = 2.99437147790547 | erot = 1.97777660143103 | epot = -22.9259326262666 | etot = -17.9537845469301 +502000 ekin = 2.98620318494749 | erot = 1.79968012191087 | epot = -22.9540905110158 | etot = -18.1682072041574 +503000 ekin = 2.51500641896251 | erot = 2.88866029010492 | epot = -22.9837264072572 | etot = -17.5800596981898 +504000 ekin = 2.84385497746759 | erot = 2.69349274825329 | epot = -22.9149904805499 | etot = -17.377642754829 +505000 ekin = 2.95574835602088 | erot = 2.6026753799514 | epot = -22.9888007816538 | etot = -17.4303770456815 +506000 ekin = 2.19820711369971 | erot = 1.96723089641087 | epot = -23.0300125090253 | etot = -18.8645744989147 +507000 ekin = 2.26258673474996 | erot = 2.70466389763239 | epot = -22.9957070923465 | etot = -18.0284564599641 +508000 ekin = 2.63638196787186 | erot = 2.05040146648131 | epot = -23.0074182438498 | etot = -18.3206348094966 +509000 ekin = 2.941534357322 | erot = 2.9116561510807 | epot = -23.0604926861274 | etot = -17.2073021777247 +510000 ekin = 2.26261998090286 | erot = 2.81560695024321 | epot = -23.1751735881193 | etot = -18.0969466569732 +511000 ekin = 2.89882203877689 | erot = 2.15644204743089 | epot = -23.2976829651598 | etot = -18.242418878952 +512000 ekin = 2.18248507908123 | erot = 2.32471465184078 | epot = -23.3729111641778 | etot = -18.8657114332558 +513000 ekin = 1.69088054596992 | erot = 2.87837634409229 | epot = -23.3827433252491 | etot = -18.8134864351869 +514000 ekin = 1.72555879339418 | erot = 2.33322715253437 | epot = -23.3782683624831 | etot = -19.3194824165546 +515000 ekin = 1.99840271010263 | erot = 1.80256652461596 | epot = -23.3732611472924 | etot = -19.5722919125738 +516000 ekin = 3.02857447051151 | erot = 1.5400404903518 | epot = -23.3371239983442 | etot = -18.7685090374808 +517000 ekin = 2.46355229218044 | erot = 2.11387593279357 | epot = -23.3120503202835 | etot = -18.7346220953095 +518000 ekin = 2.03623914203692 | erot = 2.51801359135206 | epot = -23.2489994054059 | etot = -18.6947466720169 +519000 ekin = 1.58667253859857 | erot = 1.63211503072947 | epot = -23.2067561094409 | etot = -19.9879685401128 +520000 ekin = 2.16324608146533 | erot = 1.89657617078696 | epot = -23.2082678544253 | etot = -19.148445602173 +521000 ekin = 1.97686811359425 | erot = 2.0872712571421 | epot = -23.2512754061872 | etot = -19.1871360354508 +522000 ekin = 2.69830866187618 | erot = 2.1956248060682 | epot = -23.3119120700689 | etot = -18.4179786021245 +523000 ekin = 2.24785090987913 | erot = 1.67440253273743 | epot = -23.3589880036331 | etot = -19.4367345610165 +524000 ekin = 2.34889284001673 | erot = 2.1007910786486 | epot = -23.3797580192055 | etot = -18.9300741005401 +525000 ekin = 2.13149576225198 | erot = 2.0723725435025 | epot = -23.4380051055748 | etot = -19.2341367998203 +526000 ekin = 2.50239998087446 | erot = 2.25424985364477 | epot = -23.4972589637756 | etot = -18.7406091292563 +527000 ekin = 3.03515775223167 | erot = 1.80505768055502 | epot = -23.554671119079 | etot = -18.7144556862923 +528000 ekin = 2.5608174763548 | erot = 2.54328225738986 | epot = -23.5720157710688 | etot = -18.4679160373241 +529000 ekin = 2.37506941472445 | erot = 1.93007818421908 | epot = -23.5564414475786 | etot = -19.251293848635 +530000 ekin = 3.3419677281169 | erot = 3.41384036164691 | epot = -23.4493550232615 | etot = -16.6935469334977 +531000 ekin = 2.4235092053109 | erot = 2.35978294499845 | epot = -23.1490536179472 | etot = -18.3657614676379 +532000 ekin = 2.58896799590229 | erot = 1.86978691602605 | epot = -23.165039392045 | etot = -18.7062844801167 +533000 ekin = 2.18027058294701 | erot = 2.16031799038535 | epot = -23.3790946936929 | etot = -19.0385061203605 +534000 ekin = 2.3479868128811 | erot = 2.0385286250955 | epot = -23.4622625656644 | etot = -19.0757471276878 +535000 ekin = 2.3782313722319 | erot = 2.07392590496072 | epot = -23.4816815929821 | etot = -19.0295243157895 +536000 ekin = 2.46212862766406 | erot = 1.89477230721272 | epot = -23.4656032882526 | etot = -19.1087023533758 +537000 ekin = 1.71194009451629 | erot = 2.13445451003515 | epot = -23.5539827524157 | etot = -19.7075881478642 +538000 ekin = 2.16675831406369 | erot = 2.76561566966347 | epot = -23.6593643234718 | etot = -18.7269903397447 +539000 ekin = 2.16624212273309 | erot = 2.29113017698322 | epot = -23.7362705602946 | etot = -19.2788982605782 +540000 ekin = 2.37614209115086 | erot = 1.63783384730145 | epot = -23.7311087126642 | etot = -19.7171327742119 +541000 ekin = 2.61201729538231 | erot = 2.5250031626081 | epot = -23.6609998128446 | etot = -18.5239793548541 +542000 ekin = 2.72899828578995 | erot = 2.10988741791456 | epot = -23.6987729418172 | etot = -18.8598872381126 +543000 ekin = 2.72077400162185 | erot = 1.85643651604112 | epot = -23.6056812049309 | etot = -19.0284706872679 +544000 ekin = 2.11785692900505 | erot = 1.50578231047403 | epot = -23.581427161181 | etot = -19.9577879217019 +545000 ekin = 1.70786262657811 | erot = 2.5699332427333 | epot = -23.5821026874923 | etot = -19.3043068181809 +546000 ekin = 2.38060529409929 | erot = 1.86647004671163 | epot = -23.6101839511561 | etot = -19.3631086103452 +547000 ekin = 2.4524914794752 | erot = 2.45758863876476 | epot = -23.659961725937 | etot = -18.749881607697 +548000 ekin = 2.39048922197387 | erot = 2.39595923181893 | epot = -23.672341518051 | etot = -18.8858930642582 +549000 ekin = 2.59237109487195 | erot = 2.03286301955741 | epot = -23.663402955197 | etot = -19.0381688407676 +550000 ekin = 1.99326412841577 | erot = 1.84900416370414 | epot = -23.6657646794243 | etot = -19.8234963873044 +551000 ekin = 2.44897958881949 | erot = 2.02189459200062 | epot = -23.6223977807006 | etot = -19.1515235998805 +552000 ekin = 2.69506011124378 | erot = 1.4087045289661 | epot = -23.4598817431801 | etot = -19.3561171029703 +553000 ekin = 1.7614112496816 | erot = 2.61025745472483 | epot = -23.2534851194706 | etot = -18.8818164150642 +554000 ekin = 2.30413102985308 | erot = 2.33068531989324 | epot = -23.2170368597895 | etot = -18.5822205100432 +555000 ekin = 3.27044533046142 | erot = 1.64227498681914 | epot = -23.1963457102547 | etot = -18.2836253929742 +556000 ekin = 2.90315678132448 | erot = 2.59895742246943 | epot = -23.1450725642432 | etot = -17.6429583604493 +557000 ekin = 2.91669736278429 | erot = 3.16406737832137 | epot = -23.1449528769861 | etot = -17.0641881358805 +558000 ekin = 2.82900232701285 | erot = 2.71147852622196 | epot = -23.1184803827916 | etot = -17.5779995295568 +559000 ekin = 2.44505587446295 | erot = 3.29469811923283 | epot = -23.1627781618237 | etot = -17.423024168128 +560000 ekin = 2.31904677659936 | erot = 2.34795233137866 | epot = -23.1210700988646 | etot = -18.4540709908866 +561000 ekin = 2.04771931333916 | erot = 2.88228436865011 | epot = -23.024411145941 | etot = -18.0944074639517 +562000 ekin = 2.23091608960519 | erot = 3.71635453668511 | epot = -22.8944164201338 | etot = -16.9471457938435 +563000 ekin = 3.1357852432065 | erot = 2.30361462487037 | epot = -22.9661332369329 | etot = -17.5267333688561 +564000 ekin = 2.43466309429864 | erot = 2.37782011884422 | epot = -22.9389295001135 | etot = -18.1264462869706 +565000 ekin = 2.74708790028088 | erot = 2.07634713087886 | epot = -22.939331551729 | etot = -18.1158965205693 +566000 ekin = 2.4222839122782 | erot = 2.23675738705857 | epot = -22.9632631791452 | etot = -18.3042218798084 +567000 ekin = 2.66083125722037 | erot = 2.00815445030396 | epot = -23.0587738412098 | etot = -18.3897881336855 +568000 ekin = 3.04192088032675 | erot = 1.98454766740893 | epot = -23.1119399549794 | etot = -18.0854714072437 +569000 ekin = 3.57500602366975 | erot = 2.06993473480211 | epot = -23.1169833765643 | etot = -17.4720426180924 +570000 ekin = 2.66021275095562 | erot = 2.34009289778314 | epot = -23.1329733111479 | etot = -18.1326676624092 +571000 ekin = 1.9492727086219 | erot = 2.84215857351434 | epot = -23.059975766874 | etot = -18.2685444847377 +572000 ekin = 2.41534745626505 | erot = 2.40867063666104 | epot = -23.0550186086203 | etot = -18.2310005156942 +573000 ekin = 1.75690848092507 | erot = 2.3167538090557 | epot = -23.1062821980692 | etot = -19.0326199080885 +574000 ekin = 2.10700070451592 | erot = 2.59266019942445 | epot = -23.1953992541668 | etot = -18.4957383502265 +575000 ekin = 2.3766207361603 | erot = 2.79835296504546 | epot = -23.2685471976934 | etot = -18.0935734964876 +576000 ekin = 2.17646651375686 | erot = 3.28542649915204 | epot = -23.3024195314184 | etot = -17.8405265185095 +577000 ekin = 2.48649787916229 | erot = 2.29384528363048 | epot = -23.3336440834232 | etot = -18.5533009206305 +578000 ekin = 2.63489334342406 | erot = 2.38537839776846 | epot = -23.3926914947912 | etot = -18.3724197535987 +579000 ekin = 2.6879639473483 | erot = 1.70827418352421 | epot = -23.3699011030343 | etot = -18.9736629721618 +580000 ekin = 2.35397680707073 | erot = 2.85531289645877 | epot = -23.3791722262718 | etot = -18.1698825227423 +581000 ekin = 2.45623723360352 | erot = 2.60459639714713 | epot = -23.3494339765039 | etot = -18.2886003457532 +582000 ekin = 2.3382526117462 | erot = 3.2061485365379 | epot = -23.4180112490559 | etot = -17.8736101007718 +583000 ekin = 1.96183434404855 | erot = 2.8182320095548 | epot = -23.5859382554133 | etot = -18.80587190181 +584000 ekin = 2.00096532862293 | erot = 1.71661883974024 | epot = -23.6753971791609 | etot = -19.9578130107977 +585000 ekin = 2.26504312453072 | erot = 2.08207426542528 | epot = -23.7221723341546 | etot = -19.3750549441986 +586000 ekin = 2.20198471634668 | erot = 1.96863181734696 | epot = -23.6845937288944 | etot = -19.5139771952007 +587000 ekin = 3.67920423738482 | erot = 1.82482965137738 | epot = -23.6620758789199 | etot = -18.1580419901577 +588000 ekin = 3.48072723000483 | erot = 2.30687784419354 | epot = -23.5628518088072 | etot = -17.7752467346088 +589000 ekin = 2.6301802350708 | erot = 2.97022216183281 | epot = -23.3751519834186 | etot = -17.774749586515 +590000 ekin = 1.60810524494739 | erot = 2.03262567379754 | epot = -23.1930040863614 | etot = -19.5522731676165 +591000 ekin = 1.81653979391832 | erot = 1.75590363843925 | epot = -23.1286401679288 | etot = -19.5561967355713 +592000 ekin = 2.57251131663395 | erot = 2.59255636832343 | epot = -23.1517404198258 | etot = -17.9866727348685 +593000 ekin = 2.43680227955855 | erot = 1.78797812851328 | epot = -23.101945124129 | etot = -18.8771647160572 +594000 ekin = 2.12130372154182 | erot = 2.16319738901753 | epot = -23.0522428105757 | etot = -18.7677417000163 +595000 ekin = 2.61503378317223 | erot = 2.04014237870419 | epot = -23.0400690201979 | etot = -18.3848928583215 +596000 ekin = 2.5838826262171 | erot = 2.12601862315907 | epot = -23.0972897944143 | etot = -18.3873885450381 +597000 ekin = 3.03557942938101 | erot = 3.13923818214656 | epot = -23.0945090272485 | etot = -16.9196914157209 +598000 ekin = 3.44798129544029 | erot = 2.86439798217039 | epot = -23.1511239016259 | etot = -16.8387446240152 +599000 ekin = 2.14574146166173 | erot = 3.49764417749902 | epot = -23.122284004392 | etot = -17.4788983652312 +600000 ekin = 2.20860876734766 | erot = 2.50874056137532 | epot = -23.121641128369 | etot = -18.4042917996461 +601000 ekin = 2.82315501435403 | erot = 2.82784045939002 | epot = -23.0925533117084 | etot = -17.4415578379644 +602000 ekin = 2.33761512592198 | erot = 2.38145173595585 | epot = -23.0579577028674 | etot = -18.3388908409896 +603000 ekin = 1.93160054442741 | erot = 1.95556752436392 | epot = -22.9401029172158 | etot = -19.0529348484245 +604000 ekin = 2.6789810993261 | erot = 3.14412986031109 | epot = -22.910832287093 | etot = -17.0877213274558 +605000 ekin = 2.71997631755228 | erot = 2.06416447860583 | epot = -22.9239871466825 | etot = -18.1398463505244 +606000 ekin = 2.99643636348445 | erot = 2.03201196902714 | epot = -22.8415583488471 | etot = -17.8131100163355 +607000 ekin = 2.88272893636888 | erot = 2.37624693398617 | epot = -22.8254440726334 | etot = -17.5664682022784 +608000 ekin = 3.65630425769789 | erot = 2.4609503215642 | epot = -22.762585585759 | etot = -16.6453310064969 +609000 ekin = 2.67762341692564 | erot = 2.28055578469673 | epot = -22.7828567112764 | etot = -17.824677509654 +610000 ekin = 2.96652133048089 | erot = 2.13934256593668 | epot = -22.7741547643332 | etot = -17.6682908679156 +611000 ekin = 3.84932586877613 | erot = 2.13519046445732 | epot = -22.7544276213926 | etot = -16.7699112881591 +612000 ekin = 2.85989656018767 | erot = 2.46801741609839 | epot = -22.6660352466822 | etot = -17.3381212703962 +613000 ekin = 2.93453113084909 | erot = 2.15612014750899 | epot = -22.6610069845369 | etot = -17.5703557061788 +614000 ekin = 2.80105508963963 | erot = 2.03410273106392 | epot = -22.7348632778619 | etot = -17.8997054571583 +615000 ekin = 2.29275813765167 | erot = 2.37294703205248 | epot = -22.8254873753585 | etot = -18.1597822056544 +616000 ekin = 1.78885710821491 | erot = 2.46510899047625 | epot = -22.9171248890198 | etot = -18.6631587903287 +617000 ekin = 2.58551875410709 | erot = 2.5373402867597 | epot = -22.9360764839305 | etot = -17.8132174430637 +618000 ekin = 2.31892663964202 | erot = 2.68589041417607 | epot = -22.8727518088247 | etot = -17.8679347550066 +619000 ekin = 1.95263551601201 | erot = 2.00547599081928 | epot = -22.8336441658867 | etot = -18.8755326590554 +620000 ekin = 2.93125230382283 | erot = 2.17152517775752 | epot = -22.9083331407927 | etot = -17.8055556592123 +621000 ekin = 2.92256345141131 | erot = 1.69365804073587 | epot = -22.9481701549848 | etot = -18.3319486628377 +622000 ekin = 2.04586667934044 | erot = 2.52349184406704 | epot = -22.8875044323845 | etot = -18.318145908977 +623000 ekin = 1.97950132185482 | erot = 3.07798060074862 | epot = -22.8981219896543 | etot = -17.8406400670509 +624000 ekin = 2.09648418588882 | erot = 2.6543004426831 | epot = -22.9137783443298 | etot = -18.1629937157579 +625000 ekin = 2.53180941807541 | erot = 2.36094945875658 | epot = -22.9713145545226 | etot = -18.0785556776906 +626000 ekin = 2.71470092938691 | erot = 2.03801315634257 | epot = -22.9996382199111 | etot = -18.2469241341817 +627000 ekin = 2.22369596417806 | erot = 2.35283010947608 | epot = -22.9578688816797 | etot = -18.3813428080256 +628000 ekin = 2.27999602854394 | erot = 2.28859122795553 | epot = -22.8528131434533 | etot = -18.2842258869538 +629000 ekin = 2.52123682351367 | erot = 1.89626016629389 | epot = -22.7899249071395 | etot = -18.372427917332 +630000 ekin = 3.09552317576679 | erot = 2.51631689437832 | epot = -22.7146675453805 | etot = -17.1028274752354 +631000 ekin = 2.38490277583395 | erot = 3.31743656633136 | epot = -22.7264783640902 | etot = -17.0241390219248 +632000 ekin = 2.58507904222623 | erot = 2.52764941236063 | epot = -22.679176298765 | etot = -17.5664478441781 +633000 ekin = 2.43449371039936 | erot = 1.90741463354387 | epot = -22.6535443404276 | etot = -18.3116359964843 +634000 ekin = 2.22577214221416 | erot = 2.00782187507303 | epot = -22.5713359353359 | etot = -18.3377419180487 +635000 ekin = 2.21828703186448 | erot = 1.98254572604181 | epot = -22.5412406270617 | etot = -18.3404078691554 +636000 ekin = 2.25203768985671 | erot = 2.77892756814694 | epot = -22.5726302712271 | etot = -17.5416650132235 +637000 ekin = 1.94361631144887 | erot = 2.61217525293607 | epot = -22.6025759792528 | etot = -18.0467844148678 +638000 ekin = 2.53948853675747 | erot = 3.14008150742344 | epot = -22.5816815234452 | etot = -16.9021114792643 +639000 ekin = 2.37754295974937 | erot = 2.49543508367508 | epot = -22.5440763882375 | etot = -17.671098344813 +640000 ekin = 2.08220370718338 | erot = 2.2194194329635 | epot = -22.4524516894458 | etot = -18.1508285492989 +641000 ekin = 2.47978319917432 | erot = 3.55852054823509 | epot = -22.3492008411224 | etot = -16.310897093713 +642000 ekin = 3.38960132344713 | erot = 2.18185754829543 | epot = -22.2381539280913 | etot = -16.6666950563487 +643000 ekin = 2.84882938996105 | erot = 2.41327361032682 | epot = -22.1919035544934 | etot = -16.9298005542056 +644000 ekin = 2.97883864641817 | erot = 1.93798086343986 | epot = -22.1756635530162 | etot = -17.2588440431582 +645000 ekin = 4.12551460905463 | erot = 1.89960199669213 | epot = -22.1698840200029 | etot = -16.1447674142562 +646000 ekin = 2.52696700152244 | erot = 2.00637752228798 | epot = -22.1094379456324 | etot = -17.576093421822 +647000 ekin = 2.55510613012742 | erot = 2.20923063557538 | epot = -22.15306269638 | etot = -17.3887259306772 +648000 ekin = 3.02954161965434 | erot = 2.11327379217002 | epot = -22.1567476137635 | etot = -17.0139322019391 +649000 ekin = 2.58451162799693 | erot = 3.20634164199495 | epot = -22.1331170602233 | etot = -16.3422637902314 +650000 ekin = 3.77201429520633 | erot = 2.43067850654692 | epot = -22.0829669606205 | etot = -15.8802741588673 +651000 ekin = 3.31373950314884 | erot = 2.36225009565165 | epot = -21.9236843158819 | etot = -16.2476947170814 +652000 ekin = 2.49269048046144 | erot = 3.02152130835781 | epot = -21.7248332635395 | etot = -16.2106214747202 +653000 ekin = 2.82562653528407 | erot = 2.5389983180152 | epot = -21.720584398338 | etot = -16.3559595450387 +654000 ekin = 2.35162706281986 | erot = 2.1592221935512 | epot = -21.9212844347389 | etot = -17.4104351783678 +655000 ekin = 2.27465971046838 | erot = 2.12498228082651 | epot = -21.901368818889 | etot = -17.5017268275941 +656000 ekin = 2.33863364839044 | erot = 2.10521355308809 | epot = -21.9220753944062 | etot = -17.4782281929276 +657000 ekin = 2.74434430715418 | erot = 2.19004311145519 | epot = -22.136208072754 | etot = -17.2018206541446 +658000 ekin = 3.04725229200292 | erot = 2.59754076353072 | epot = -22.2930322879088 | etot = -16.6482392323752 +659000 ekin = 2.86433120437707 | erot = 3.42151787717832 | epot = -22.2980196003195 | etot = -16.0121705187641 +660000 ekin = 2.91954234725913 | erot = 1.63326659953276 | epot = -22.3386449739967 | etot = -17.7858360272048 +661000 ekin = 3.21083352573749 | erot = 1.8634965142938 | epot = -22.464255649999 | etot = -17.3899256099677 +662000 ekin = 3.05903745891172 | erot = 2.20029510410105 | epot = -22.5554071532051 | etot = -17.2960745901923 +663000 ekin = 1.91661647748247 | erot = 2.47135637120535 | epot = -22.6199107053331 | etot = -18.2319378566453 +664000 ekin = 1.43090369100425 | erot = 1.36491647540447 | epot = -22.7069611889569 | etot = -19.9111410225482 +665000 ekin = 1.55691746213238 | erot = 2.30942311266534 | epot = -22.7825901033953 | etot = -18.9162495285975 +666000 ekin = 2.44471757511112 | erot = 1.77340988320563 | epot = -22.9221213287866 | etot = -18.7039938704699 +667000 ekin = 2.81231115159421 | erot = 2.33234433996922 | epot = -23.1090557968116 | etot = -17.9644003052482 +668000 ekin = 2.71678052291266 | erot = 3.19300727255308 | epot = -23.1841400059555 | etot = -17.2743522104898 +669000 ekin = 3.42188935289467 | erot = 2.44862028635832 | epot = -23.2319725107707 | etot = -17.3614628715177 +670000 ekin = 2.54095648172786 | erot = 1.9812604087298 | epot = -23.1732308879544 | etot = -18.6510139974967 +671000 ekin = 2.3805663479416 | erot = 2.98378557997481 | epot = -23.1367627748431 | etot = -17.7724108469267 +672000 ekin = 3.02750640268286 | erot = 2.54451073535057 | epot = -23.1209945952621 | etot = -17.5489774572287 +673000 ekin = 3.42534085203218 | erot = 2.36776710166581 | epot = -23.0340816238788 | etot = -17.2409736701808 +674000 ekin = 3.1798335968179 | erot = 2.09974053793233 | epot = -22.9543522982093 | etot = -17.6747781634591 +675000 ekin = 2.35355980125584 | erot = 1.53476738200232 | epot = -22.8483076435154 | etot = -18.9599804602572 +676000 ekin = 2.44776916428191 | erot = 2.24648852028555 | epot = -22.7702475408439 | etot = -18.0759898562764 +677000 ekin = 2.75780413162083 | erot = 1.93135039840676 | epot = -22.8504049108609 | etot = -18.1612503808333 +678000 ekin = 2.86691036183901 | erot = 1.65298998733351 | epot = -22.8624995890271 | etot = -18.3425992398546 +679000 ekin = 2.3422515492929 | erot = 2.69060711211823 | epot = -22.9306443341676 | etot = -17.8977856727565 +680000 ekin = 2.47029457301042 | erot = 2.90804485320413 | epot = -22.9871466954175 | etot = -17.6088072692029 +681000 ekin = 1.90527495083164 | erot = 2.57752516482763 | epot = -22.9202555721454 | etot = -18.4374554564861 +682000 ekin = 2.11691016409813 | erot = 2.69948323324142 | epot = -22.8360698295072 | etot = -18.0196764321677 +683000 ekin = 2.36499416502711 | erot = 2.12378773338609 | epot = -22.7222509077472 | etot = -18.233469009334 +684000 ekin = 2.87417187528689 | erot = 2.65554383853006 | epot = -22.652968937805 | etot = -17.1232532239881 +685000 ekin = 3.04542408260429 | erot = 2.17388790678976 | epot = -22.6211255864198 | etot = -17.4018135970258 +686000 ekin = 2.4572232047866 | erot = 2.42733555780261 | epot = -22.5527218647546 | etot = -17.6681631021654 +687000 ekin = 2.74674649482159 | erot = 1.80406297330729 | epot = -22.4878814460607 | etot = -17.9370719779318 +688000 ekin = 1.79261906898015 | erot = 2.04571284009142 | epot = -22.4053085173396 | etot = -18.566976608268 +689000 ekin = 2.87728983191097 | erot = 1.89493579527769 | epot = -22.4572844245428 | etot = -17.6850587973542 +690000 ekin = 2.12417515140944 | erot = 2.42424686393433 | epot = -22.5714890244145 | etot = -18.0230670090707 +691000 ekin = 2.15969911943639 | erot = 2.52979832764676 | epot = -22.5876082022333 | etot = -17.8981107551501 +692000 ekin = 2.88674525045811 | erot = 2.651929872236 | epot = -22.4776759351877 | etot = -16.9390008124936 +693000 ekin = 2.3092809474595 | erot = 2.51902774155063 | epot = -22.3434837669245 | etot = -17.5151750779144 +694000 ekin = 2.90071779504629 | erot = 2.34205397880616 | epot = -22.2602593853742 | etot = -17.0174876115217 +695000 ekin = 2.95797030089466 | erot = 2.23892898139626 | epot = -22.3013052624001 | etot = -17.1044059801092 +696000 ekin = 2.65789992313128 | erot = 2.33957912785853 | epot = -22.3428209998027 | etot = -17.3453419488129 +697000 ekin = 1.89103531712653 | erot = 1.78294584711428 | epot = -22.3504400882104 | etot = -18.6764589239696 +698000 ekin = 2.22798162215976 | erot = 2.82524697464217 | epot = -22.3736356240205 | etot = -17.3204070272186 +699000 ekin = 2.35365478600885 | erot = 2.0687167283237 | epot = -22.3018254917899 | etot = -17.8794539774573 +700000 ekin = 2.58198996587039 | erot = 2.33085240245665 | epot = -22.2602257590337 | etot = -17.3473833907067 +701000 ekin = 2.99678089142865 | erot = 1.89950599572306 | epot = -22.3219835402767 | etot = -17.425696653125 +702000 ekin = 2.67515901971843 | erot = 2.64727221788161 | epot = -22.3592261887725 | etot = -17.0367949511725 +703000 ekin = 2.02349561650625 | erot = 2.03753398299055 | epot = -22.4335933513225 | etot = -18.3725637518257 +704000 ekin = 1.59653691808601 | erot = 1.63621743826809 | epot = -22.4663049532561 | etot = -19.233550596902 +705000 ekin = 2.34017756427041 | erot = 1.91003662789066 | epot = -22.5429518289027 | etot = -18.2927376367416 +706000 ekin = 2.47923684970646 | erot = 3.2700255708033 | epot = -22.5105468727032 | etot = -16.7612844521934 +707000 ekin = 2.38606338090128 | erot = 2.41702366807843 | epot = -22.6028317136512 | etot = -17.7997446646715 +708000 ekin = 1.68126488203551 | erot = 2.34005210871502 | epot = -22.7455626577094 | etot = -18.7242456669589 +709000 ekin = 1.80997013861619 | erot = 2.57925481113812 | epot = -23.0628207828654 | etot = -18.6735958331111 +710000 ekin = 2.07663470081894 | erot = 1.83621025520769 | epot = -23.1969975442429 | etot = -19.2841525882163 +711000 ekin = 1.95348523042278 | erot = 2.41454584124981 | epot = -23.2350510297748 | etot = -18.8670199581022 +712000 ekin = 2.1336102176431 | erot = 1.78657393325109 | epot = -23.2637922718023 | etot = -19.3436081209081 +713000 ekin = 2.90681618138139 | erot = 1.55095647140783 | epot = -23.1828218540472 | etot = -18.725049201258 +714000 ekin = 2.06612414721503 | erot = 1.86613874365067 | epot = -23.2231257100263 | etot = -19.2908628191606 +715000 ekin = 2.52896020774463 | erot = 1.94259727228635 | epot = -23.1650750564771 | etot = -18.6935175764461 +716000 ekin = 3.03493559712718 | erot = 2.21063194998576 | epot = -23.220942309801 | etot = -17.975374762688 +717000 ekin = 3.0796637775291 | erot = 2.47088132553581 | epot = -23.3632103988425 | etot = -17.8126652957776 +718000 ekin = 3.49698025039097 | erot = 2.2716592270022 | epot = -23.4191136876981 | etot = -17.6504742103049 +719000 ekin = 4.06136594689253 | erot = 3.10418551930051 | epot = -23.4063666180316 | etot = -16.2408151518386 +720000 ekin = 2.49833724515039 | erot = 1.90909716223089 | epot = -23.2614962660793 | etot = -18.854061858698 +721000 ekin = 2.57942252693403 | erot = 1.98570182653287 | epot = -23.1432472967431 | etot = -18.5781229432762 +722000 ekin = 2.01088679016935 | erot = 2.27470118196201 | epot = -23.1033008622402 | etot = -18.8177128901089 +723000 ekin = 2.44107678295511 | erot = 2.07629727323011 | epot = -23.182141318077 | etot = -18.6647672618918 +724000 ekin = 1.90803238982749 | erot = 1.93595857250405 | epot = -23.2369669247167 | etot = -19.3929759623851 +725000 ekin = 2.19380758227312 | erot = 2.80513053743865 | epot = -23.2881919599432 | etot = -18.2892538402315 +726000 ekin = 2.27661543234077 | erot = 2.54381748597239 | epot = -23.3349497821497 | etot = -18.5145168638365 +727000 ekin = 1.72229690120046 | erot = 2.6256783446951 | epot = -23.3699085142538 | etot = -19.0219332683583 +728000 ekin = 2.25091852567842 | erot = 3.59487379729856 | epot = -23.4350255191465 | etot = -17.5892331961695 +729000 ekin = 2.68838496984081 | erot = 1.72110395862725 | epot = -23.4780978913558 | etot = -19.0686089628877 +730000 ekin = 2.53299506461663 | erot = 2.76668907196319 | epot = -23.4895234062855 | etot = -18.1898392697057 +731000 ekin = 2.6760609217159 | erot = 2.04582604734292 | epot = -23.5238636820392 | etot = -18.8019767129804 +732000 ekin = 2.77846316806001 | erot = 1.88433334184077 | epot = -23.5770897435819 | etot = -18.9142932336812 +733000 ekin = 2.18892933871209 | erot = 2.6346843690662 | epot = -23.6104212257528 | etot = -18.7868075179745 +734000 ekin = 1.69459813153559 | erot = 2.30332709760983 | epot = -23.5932285157933 | etot = -19.5953032866479 +735000 ekin = 2.17738229724133 | erot = 2.71615420236581 | epot = -23.5325385675669 | etot = -18.6390020679598 +736000 ekin = 2.29368650601869 | erot = 1.17411705869823 | epot = -23.5029023896105 | etot = -20.0350988248936 +737000 ekin = 2.20822665790328 | erot = 3.11529898775426 | epot = -23.4546507116664 | etot = -18.1311250660089 +738000 ekin = 1.72299649032066 | erot = 2.28748751322147 | epot = -23.3303512731973 | etot = -19.3198672696552 +739000 ekin = 1.39485421458765 | erot = 2.1749073819018 | epot = -23.2849045067521 | etot = -19.7151429102627 +740000 ekin = 1.90421462896905 | erot = 2.27824600991221 | epot = -23.2508192404176 | etot = -19.0683586015364 +741000 ekin = 2.02016004868753 | erot = 2.72072555133488 | epot = -23.1869993966325 | etot = -18.4461137966101 +742000 ekin = 1.97476522388772 | erot = 1.87542520854124 | epot = -23.0922795240436 | etot = -19.2420890916146 +743000 ekin = 1.96482892297271 | erot = 2.7698229839544 | epot = -22.9312319116298 | etot = -18.1965800047027 +744000 ekin = 2.04907219390093 | erot = 2.34374807852806 | epot = -22.8504155274904 | etot = -18.4575952550614 +745000 ekin = 1.66770541517404 | erot = 1.87268797271618 | epot = -22.7970674500482 | etot = -19.256674062158 +746000 ekin = 2.11646191189726 | erot = 2.03543326686021 | epot = -22.7779244301375 | etot = -18.6260292513801 +747000 ekin = 3.07958266175499 | erot = 1.66913380114814 | epot = -22.8031371397658 | etot = -18.0544206768627 +748000 ekin = 3.03808653180953 | erot = 1.85632270757018 | epot = -22.842986346491 | etot = -17.9485771071113 +749000 ekin = 2.53758140749286 | erot = 2.01198418352658 | epot = -22.8596787422339 | etot = -18.3101131512145 +750000 ekin = 2.77211189937696 | erot = 2.32629771282836 | epot = -22.9522411003111 | etot = -17.8538314881058 +751000 ekin = 2.52041553848886 | erot = 2.34908561849257 | epot = -23.012198741928 | etot = -18.1426975849466 +752000 ekin = 2.46415827942669 | erot = 1.68869996421912 | epot = -22.9896556476389 | etot = -18.8367974039931 +753000 ekin = 2.47374307089788 | erot = 1.55777194971628 | epot = -23.1131588644731 | etot = -19.081643843859 +754000 ekin = 2.52796878003787 | erot = 2.29498052924916 | epot = -23.2400216607328 | etot = -18.4170723514458 +755000 ekin = 1.52934821736739 | erot = 2.21323453725358 | epot = -23.2617539322798 | etot = -19.5191711776588 +756000 ekin = 2.10421856984007 | erot = 2.40302151559052 | epot = -23.1682224257729 | etot = -18.6609823403423 +757000 ekin = 2.92556811452857 | erot = 2.06915289798223 | epot = -23.1499528985793 | etot = -18.1552318860685 +758000 ekin = 2.37294922982789 | erot = 2.5136802398028 | epot = -23.0492487158129 | etot = -18.1626192461822 +759000 ekin = 2.60143135392931 | erot = 2.3965867167667 | epot = -22.9022185044006 | etot = -17.9042004337045 +760000 ekin = 3.23086795451839 | erot = 2.77070394347185 | epot = -22.8086083978769 | etot = -16.8070364998867 +761000 ekin = 3.41474520443683 | erot = 1.70182284622131 | epot = -22.7401488061481 | etot = -17.62358075549 +762000 ekin = 3.40874138334159 | erot = 2.5214687610176 | epot = -22.5273378250467 | etot = -16.5971276806875 +763000 ekin = 2.64282337808311 | erot = 1.82465845176878 | epot = -22.3886968592841 | etot = -17.9212150294322 +764000 ekin = 2.38098374928432 | erot = 2.71455514893631 | epot = -22.2306429954919 | etot = -17.1351040972713 +765000 ekin = 2.24220112607173 | erot = 1.94828018292253 | epot = -22.1222898533813 | etot = -17.931808544387 +766000 ekin = 2.50647054308507 | erot = 1.96127686565097 | epot = -21.9854922894721 | etot = -17.5177448807361 +767000 ekin = 2.34036216095461 | erot = 2.64592662901366 | epot = -21.9049052626546 | etot = -16.9186164726863 +768000 ekin = 1.86756150924074 | erot = 2.06140692143859 | epot = -21.8871911578369 | etot = -17.9582227271576 +769000 ekin = 3.0359885140629 | erot = 2.66441888317467 | epot = -21.8245365321496 | etot = -16.124129134912 +770000 ekin = 2.42572833720737 | erot = 1.97830348673474 | epot = -21.8109221594649 | etot = -17.4068903355227 +771000 ekin = 2.20057185883112 | erot = 2.53258595631101 | epot = -21.734014677427 | etot = -17.0008568622849 +772000 ekin = 2.75017737220644 | erot = 1.98404504724256 | epot = -21.81636663385 | etot = -17.082144214401 +773000 ekin = 2.14723700449497 | erot = 2.4151160924984 | epot = -21.9575475647945 | etot = -17.3951944678011 +774000 ekin = 2.20540233527262 | erot = 1.98379632188094 | epot = -22.0437158124788 | etot = -17.8545171553253 +775000 ekin = 2.53159855409247 | erot = 2.82258836068 | epot = -22.2468791717252 | etot = -16.8926922569528 +776000 ekin = 3.15990337350763 | erot = 2.46223603653204 | epot = -22.4204095516686 | etot = -16.7982701416289 +777000 ekin = 1.91544508000443 | erot = 1.75409994742756 | epot = -22.4517072920931 | etot = -18.7821622646612 +778000 ekin = 2.94664557229421 | erot = 2.31806053358263 | epot = -22.4632053661323 | etot = -17.1984992602554 +779000 ekin = 3.10966911142499 | erot = 2.04445735728845 | epot = -22.4851293821807 | etot = -17.3310029134672 +780000 ekin = 2.85217648357475 | erot = 3.13312150331092 | epot = -22.4501336819041 | etot = -16.4648356950184 +781000 ekin = 2.36735214903647 | erot = 3.56398811585504 | epot = -22.4171223027496 | etot = -16.4857820378581 +782000 ekin = 2.32799229473909 | erot = 2.86342068433246 | epot = -22.3437898412805 | etot = -17.1523768622089 +783000 ekin = 1.86441476378237 | erot = 3.05235927245358 | epot = -22.2079503227603 | etot = -17.2911762865243 +784000 ekin = 2.05475171167698 | erot = 2.29789662368463 | epot = -22.1006582038569 | etot = -17.7480098684953 +785000 ekin = 2.03881379634772 | erot = 2.15051381788682 | epot = -22.005618673928 | etot = -17.8162910596935 +786000 ekin = 2.37521569747453 | erot = 2.3215726256904 | epot = -21.9728072887761 | etot = -17.2760189656112 +787000 ekin = 2.76687650937794 | erot = 2.23624710557919 | epot = -21.8969738615634 | etot = -16.8938502466062 +788000 ekin = 2.13321139238913 | erot = 2.25164618737296 | epot = -21.8604412147426 | etot = -17.4755836349805 +789000 ekin = 1.98219933423288 | erot = 1.98059715582116 | epot = -21.8441893392272 | etot = -17.8813928491731 +790000 ekin = 1.67847666786903 | erot = 1.42561139395642 | epot = -21.941381415519 | etot = -18.8372933536936 +791000 ekin = 2.12688741327067 | erot = 2.53203269325841 | epot = -22.0865399118969 | etot = -17.4276198053679 +792000 ekin = 1.72796321880606 | erot = 2.2244832123241 | epot = -22.1855187635199 | etot = -18.2330723323897 +793000 ekin = 3.18410749492954 | erot = 1.94059536299771 | epot = -22.376174949317 | etot = -17.2514720913897 +794000 ekin = 2.49072782508363 | erot = 3.01187609729573 | epot = -22.4316780454308 | etot = -16.9290741230515 +795000 ekin = 2.89848925116022 | erot = 3.07660091365902 | epot = -22.516587410981 | etot = -16.5414972461618 +796000 ekin = 2.32849309170709 | erot = 1.6270978552186 | epot = -22.5662306303253 | etot = -18.6106396833996 +797000 ekin = 2.20767832793875 | erot = 3.65977564474856 | epot = -22.5353770098516 | etot = -16.6679230371643 +798000 ekin = 2.12139192163862 | erot = 2.94416204631962 | epot = -22.5360308536834 | etot = -17.4704768857252 +799000 ekin = 2.48451269034698 | erot = 2.74154593614504 | epot = -22.494267326257 | etot = -17.2682086997649 +800000 ekin = 2.17522042927318 | erot = 2.96479501864727 | epot = -22.3819091222467 | etot = -17.2418936743262 +801000 ekin = 2.54693512060825 | erot = 2.74965360561443 | epot = -22.3009510878525 | etot = -17.0043623616298 +802000 ekin = 3.02825099239106 | erot = 2.89157545074505 | epot = -22.2025114687808 | etot = -16.2826850256447 +803000 ekin = 2.21045049668896 | erot = 2.51592023666071 | epot = -22.1070021550193 | etot = -17.3806314216696 +804000 ekin = 2.91059686956699 | erot = 1.58302660030682 | epot = -22.0840071528844 | etot = -17.5903836830106 +805000 ekin = 2.67761934757361 | erot = 3.069720635569 | epot = -22.0793582077661 | etot = -16.3320182246235 +806000 ekin = 2.75980762879093 | erot = 2.21769953441322 | epot = -22.0550306032646 | etot = -17.0775234400604 +807000 ekin = 2.11045367551317 | erot = 2.83920073001796 | epot = -22.1075830544478 | etot = -17.1579286489166 +808000 ekin = 1.84392497979905 | erot = 2.29793977175805 | epot = -22.0755335570562 | etot = -17.9336688054991 +809000 ekin = 1.93171637862302 | erot = 1.94017253306181 | epot = -22.066928232689 | etot = -18.1950393210042 +810000 ekin = 1.97775979279028 | erot = 2.64727266267807 | epot = -22.1021133187779 | etot = -17.4770808633095 +811000 ekin = 2.24172070509422 | erot = 1.75504577244544 | epot = -22.10631129566 | etot = -18.1095448181203 +812000 ekin = 2.49050572737176 | erot = 2.33987726148268 | epot = -22.1241871902584 | etot = -17.2938042014039 +813000 ekin = 3.01752815471752 | erot = 2.24002143249121 | epot = -22.116807731716 | etot = -16.8592581445073 +814000 ekin = 2.86042310191006 | erot = 2.24117753130618 | epot = -22.1084772529156 | etot = -17.0068766196994 +815000 ekin = 2.57504250841232 | erot = 2.76211504651086 | epot = -21.9950814575784 | etot = -16.6579239026553 +816000 ekin = 2.19959057655107 | erot = 2.59196925340511 | epot = -22.0843867435381 | etot = -17.2928269135819 +817000 ekin = 1.75064707017923 | erot = 2.66165145686199 | epot = -22.3740333039416 | etot = -17.9617347769004 +818000 ekin = 2.24812511950443 | erot = 2.59024748858361 | epot = -22.5610880116939 | etot = -17.7227154036058 +819000 ekin = 2.12541380503016 | erot = 2.59620266733555 | epot = -22.5607008655742 | etot = -17.8390843932085 +820000 ekin = 1.93417567600985 | erot = 2.29084462576239 | epot = -22.4839831235988 | etot = -18.2589628218266 +821000 ekin = 2.11386397679857 | erot = 2.38686655216469 | epot = -22.4763699831312 | etot = -17.9756394541679 +822000 ekin = 2.26135055598867 | erot = 2.12059051821569 | epot = -22.3710179425218 | etot = -17.9890768683174 +823000 ekin = 2.31556864207286 | erot = 2.6035211830053 | epot = -22.4989638717259 | etot = -17.5798740466477 +824000 ekin = 1.73693100722561 | erot = 1.5184813450247 | epot = -22.6200824712308 | etot = -19.3646701189804 +825000 ekin = 1.63610511008412 | erot = 1.97729484626479 | epot = -22.6198519859023 | etot = -19.0064520295534 +826000 ekin = 2.00840924391468 | erot = 2.17848588495273 | epot = -22.5466792805529 | etot = -18.3597841516855 +827000 ekin = 2.18458017496693 | erot = 2.44710855022062 | epot = -22.4005998352674 | etot = -17.7689111100799 +828000 ekin = 1.91041039942926 | erot = 2.73448484092911 | epot = -22.3948766951947 | etot = -17.7499814548364 +829000 ekin = 2.07229941615034 | erot = 2.97135025315954 | epot = -22.434811171522 | etot = -17.3911615022121 +830000 ekin = 1.99297455547369 | erot = 2.1576588802149 | epot = -22.4844092218597 | etot = -18.3337757861711 +831000 ekin = 2.33243999410257 | erot = 2.3763340012213 | epot = -22.5757447430944 | etot = -17.8669707477706 +832000 ekin = 2.02856837401183 | erot = 1.94730405553331 | epot = -22.6670646845116 | etot = -18.6911922549664 +833000 ekin = 2.28622313757813 | erot = 2.15106977742247 | epot = -22.7567197431772 | etot = -18.3194268281767 +834000 ekin = 2.1210378005443 | erot = 1.51167848496405 | epot = -22.7736040844494 | etot = -19.140887798941 +835000 ekin = 2.88530231894867 | erot = 2.74026724638582 | epot = -22.8585460390106 | etot = -17.2329764736761 +836000 ekin = 3.3206881354596 | erot = 2.42232340907521 | epot = -22.8959173733727 | etot = -17.1529058288379 +837000 ekin = 2.74147966492743 | erot = 2.32128866347136 | epot = -22.890688089557 | etot = -17.8279197611582 +838000 ekin = 3.13304582679089 | erot = 3.19831100603569 | epot = -22.9167021580119 | etot = -16.5853453251853 +839000 ekin = 2.73524310738819 | erot = 2.61098784970539 | epot = -22.8499775738039 | etot = -17.5037466167103 +840000 ekin = 2.9714125620732 | erot = 1.43156525093809 | epot = -22.7764096370098 | etot = -18.3734318239986 +841000 ekin = 2.95720011963303 | erot = 2.67281496410328 | epot = -22.74090696109 | etot = -17.1108918773537 +842000 ekin = 2.17222072547984 | erot = 2.30477888514471 | epot = -22.7382739265758 | etot = -18.2612743159512 +843000 ekin = 2.83293093637601 | erot = 2.04166092897363 | epot = -22.7426999769084 | etot = -17.8681081115587 +844000 ekin = 2.95939838423659 | erot = 1.50200392453934 | epot = -22.7837663105733 | etot = -18.3223640017974 +845000 ekin = 3.16075268425023 | erot = 2.28217181916471 | epot = -22.7914034530237 | etot = -17.3484789496088 +846000 ekin = 3.33989324329164 | erot = 2.53602590130801 | epot = -22.7943672716087 | etot = -16.918448127009 +847000 ekin = 2.14144439713513 | erot = 2.75036646754355 | epot = -22.7256188129676 | etot = -17.8338079482889 +848000 ekin = 2.4890850279473 | erot = 2.8187435102158 | epot = -22.5834530760368 | etot = -17.2756245378737 +849000 ekin = 1.98022709854769 | erot = 2.56921409657545 | epot = -22.4587362353358 | etot = -17.9092950402127 +850000 ekin = 2.04755793529054 | erot = 1.80627828287466 | epot = -22.4428719719836 | etot = -18.5890357538184 +851000 ekin = 2.09705201250659 | erot = 1.85768714478959 | epot = -22.4344321769461 | etot = -18.4796930196499 +852000 ekin = 1.70813063193921 | erot = 1.42387240689476 | epot = -22.3764716053444 | etot = -19.2444685665104 +853000 ekin = 2.00143066511545 | erot = 3.04689486443609 | epot = -22.4103416022683 | etot = -17.3620160727168 +854000 ekin = 3.02152778379787 | erot = 2.22991487666191 | epot = -22.4965524184488 | etot = -17.245109757989 +855000 ekin = 2.19608144065262 | erot = 2.83673950685791 | epot = -22.5084193524114 | etot = -17.4755984049009 +856000 ekin = 2.44947147813647 | erot = 1.52884725004682 | epot = -22.4898702614234 | etot = -18.5115515332401 +857000 ekin = 2.53343898625603 | erot = 2.80401080702751 | epot = -22.3987166021506 | etot = -17.0612668088671 +858000 ekin = 2.20262532647404 | erot = 2.8247792069788 | epot = -22.32281615969 | etot = -17.2954116262372 +859000 ekin = 2.30654937158539 | erot = 2.3142791907112 | epot = -22.299521643743 | etot = -17.6786930814465 +860000 ekin = 1.99694898863895 | erot = 1.95028208283263 | epot = -22.3157281013929 | etot = -18.3684970299213 +861000 ekin = 2.69685720778408 | erot = 2.24433692481965 | epot = -22.308684325649 | etot = -17.3674901930452 +862000 ekin = 2.86020772842225 | erot = 2.41684858841926 | epot = -22.2875015844601 | etot = -17.0104452676185 +863000 ekin = 2.60869027955544 | erot = 3.3557429503542 | epot = -22.2313715051009 | etot = -16.2669382751913 +864000 ekin = 2.90975887606274 | erot = 2.2974711132053 | epot = -22.1986440077119 | etot = -16.9914140184438 +865000 ekin = 1.92891179669311 | erot = 2.15731612388581 | epot = -22.0985432850411 | etot = -18.0123153644622 +866000 ekin = 1.96989214479485 | erot = 1.64765168847281 | epot = -21.9980789481616 | etot = -18.380535114894 +867000 ekin = 1.75216909752833 | erot = 3.37220321936945 | epot = -21.9061232860984 | etot = -16.7817509692006 +868000 ekin = 1.82818520973491 | erot = 2.7944755326823 | epot = -21.9402402920261 | etot = -17.3175795496089 +869000 ekin = 2.38093069905802 | erot = 2.38587933771677 | epot = -22.0330352056336 | etot = -17.2662251688588 +870000 ekin = 1.91335987165478 | erot = 3.22058308836822 | epot = -22.0373177401659 | etot = -16.9033747801429 +871000 ekin = 3.11763256544808 | erot = 2.95338164044026 | epot = -21.9586151724215 | etot = -15.8876009665332 +872000 ekin = 2.97998053337799 | erot = 1.38590039691319 | epot = -21.8388889958107 | etot = -17.4730080655196 +873000 ekin = 2.75061349369619 | erot = 2.24383438401082 | epot = -21.7622218517437 | etot = -16.7677739740367 +874000 ekin = 2.42548927431534 | erot = 2.11161436912391 | epot = -21.6727594489541 | etot = -17.1356558055149 +875000 ekin = 2.99029100585666 | erot = 2.74121308538956 | epot = -21.668258099805 | etot = -15.9367540085588 +876000 ekin = 2.13274848736646 | erot = 2.23319212644067 | epot = -21.6688484321843 | etot = -17.3029078183771 +877000 ekin = 1.83070881561166 | erot = 1.60104159742216 | epot = -21.6264522455532 | etot = -18.1947018325194 +878000 ekin = 2.01997766473212 | erot = 2.72068834038241 | epot = -21.6321722158884 | etot = -16.8915062107738 +879000 ekin = 1.43444304741827 | erot = 2.17422518419202 | epot = -21.5502499158235 | etot = -17.9415816842133 +880000 ekin = 2.09181756708376 | erot = 2.57774127759727 | epot = -21.4848386835567 | etot = -16.8152798388756 +881000 ekin = 1.54082374125037 | erot = 1.98591349326851 | epot = -21.5198561888166 | etot = -17.9931189542977 +882000 ekin = 2.20620241649865 | erot = 2.64810056429068 | epot = -21.6150536961203 | etot = -16.760750715331 +883000 ekin = 2.22399673754477 | erot = 2.23146179436218 | epot = -21.6815278641887 | etot = -17.2260693322817 +884000 ekin = 2.78668830976032 | erot = 2.10129457858281 | epot = -21.7273526514588 | etot = -16.8393697631157 +885000 ekin = 1.92363533860365 | erot = 1.77572806384608 | epot = -21.7697843629897 | etot = -18.07042096054 +886000 ekin = 1.99837400493853 | erot = 3.11594950867252 | epot = -21.7880717591464 | etot = -16.6737482455354 +887000 ekin = 1.98879357041702 | erot = 2.81587324889294 | epot = -21.7924289081933 | etot = -16.9877620888833 +888000 ekin = 1.92038081253069 | erot = 2.32529355289366 | epot = -21.8608148998544 | etot = -17.61514053443 +889000 ekin = 1.88062951921479 | erot = 2.46119685782947 | epot = -21.9507114977877 | etot = -17.6088851207434 +890000 ekin = 1.86004220539177 | erot = 2.25705599329311 | epot = -22.0524916675628 | etot = -17.935393468878 +891000 ekin = 2.60383186011201 | erot = 2.35330732153708 | epot = -22.1901610904928 | etot = -17.2330219088437 +892000 ekin = 2.68681495848524 | erot = 2.69191866418566 | epot = -22.2914319616012 | etot = -16.9126983389303 +893000 ekin = 2.1736025604619 | erot = 2.9855340631332 | epot = -22.2913989289332 | etot = -17.1322623053381 +894000 ekin = 2.52599407841049 | erot = 2.45860683847711 | epot = -22.2814390199637 | etot = -17.2968381030761 +895000 ekin = 2.51960337440812 | erot = 2.45850851261114 | epot = -22.3091317035431 | etot = -17.3310198165238 +896000 ekin = 1.83967907235416 | erot = 2.78765565400226 | epot = -22.2817324681859 | etot = -17.6543977418295 +897000 ekin = 2.36174473729441 | erot = 2.02088352475316 | epot = -22.224489906849 | etot = -17.8418616448014 +898000 ekin = 2.11473348088257 | erot = 1.90142069141409 | epot = -22.1399662163227 | etot = -18.123812044026 +899000 ekin = 2.62624378038804 | erot = 2.33607099930376 | epot = -22.0408432520367 | etot = -17.0785284723449 +900000 ekin = 2.11340838535732 | erot = 2.28923228114128 | epot = -22.0429025506397 | etot = -17.6402618841411 +901000 ekin = 1.91566215184365 | erot = 1.81440527703791 | epot = -22.0776473770081 | etot = -18.3475799481266 +902000 ekin = 2.56900020102358 | erot = 2.49857156191872 | epot = -22.0064871081721 | etot = -16.9389153452298 +903000 ekin = 1.85775254721542 | erot = 2.1749013676366 | epot = -21.9440711401438 | etot = -17.9114172252918 +904000 ekin = 1.86494867419599 | erot = 2.32873664886262 | epot = -21.8931245107356 | etot = -17.699439187677 +905000 ekin = 2.31980147940844 | erot = 2.14361807880238 | epot = -21.8243901028494 | etot = -17.3609705446386 +906000 ekin = 2.49848643102806 | erot = 2.24843917975751 | epot = -21.8343535689989 | etot = -17.0874279582134 +907000 ekin = 4.2050438363463 | erot = 2.50213014445972 | epot = -21.9270462870553 | etot = -15.2198723062493 +908000 ekin = 3.27389112705028 | erot = 2.1139773414904 | epot = -22.0852225119256 | etot = -16.697354043385 +909000 ekin = 2.63126952270321 | erot = 1.92588883864824 | epot = -22.2068298128194 | etot = -17.6496714514679 +910000 ekin = 2.59246919961188 | erot = 2.91531362022026 | epot = -22.3084480522696 | etot = -16.8006652324374 +911000 ekin = 2.58543295146612 | erot = 4.35272230096969 | epot = -22.3704507138015 | etot = -15.4322954613657 +912000 ekin = 3.05790216539308 | erot = 3.70627231984866 | epot = -22.3924902932765 | etot = -15.6283158080348 +913000 ekin = 2.8218125632957 | erot = 2.17270533888476 | epot = -22.3593081791921 | etot = -17.3647902770116 +914000 ekin = 2.15501507966989 | erot = 1.21668054480496 | epot = -22.2678655505214 | etot = -18.8961699260465 +915000 ekin = 1.59606056510822 | erot = 2.96269780066395 | epot = -22.1741171670757 | etot = -17.6153588013035 +916000 ekin = 2.59112654939107 | erot = 3.74925924318435 | epot = -22.2377409731947 | etot = -15.8973551806193 +917000 ekin = 3.0493203689855 | erot = 2.87183972423686 | epot = -22.2632355232676 | etot = -16.3420754300453 +918000 ekin = 2.92189281092746 | erot = 2.63335972566601 | epot = -22.258652580422 | etot = -16.7034000438285 +919000 ekin = 3.21078719192946 | erot = 2.75946068538008 | epot = -22.2355180140143 | etot = -16.2652701367047 +920000 ekin = 2.28586788874951 | erot = 2.37332627126475 | epot = -22.2034083137746 | etot = -17.5442141537604 +921000 ekin = 2.38962080413001 | erot = 2.43664225646834 | epot = -22.185112667546 | etot = -17.3588496069477 +922000 ekin = 2.30442218252457 | erot = 2.41447890834928 | epot = -22.1365633702844 | etot = -17.4176622794105 +923000 ekin = 2.49327560684184 | erot = 2.66692243519056 | epot = -22.1215324922228 | etot = -16.9613344501904 +924000 ekin = 1.53749943917136 | erot = 2.96826475564971 | epot = -22.089501289138 | etot = -17.5837370943169 +925000 ekin = 1.85839296627404 | erot = 1.9630089146505 | epot = -22.0261958798282 | etot = -18.2047939989037 +926000 ekin = 1.36443105914384 | erot = 2.1171794932878 | epot = -22.0105979668103 | etot = -18.5289874143787 +927000 ekin = 2.55078266090621 | erot = 2.08770331246949 | epot = -22.0297469966776 | etot = -17.3912610233019 +928000 ekin = 2.08687332975665 | erot = 2.73936175158276 | epot = -22.0655836352027 | etot = -17.2393485538632 +929000 ekin = 1.85843511626749 | erot = 1.85229477009255 | epot = -22.1619339279447 | etot = -18.4512040415846 +930000 ekin = 1.98312827530234 | erot = 2.11072782324153 | epot = -22.148404885232 | etot = -18.0545487866881 +931000 ekin = 2.44404037283661 | erot = 1.87098036863263 | epot = -22.045526835582 | etot = -17.7305060941127 +932000 ekin = 2.74511224055608 | erot = 2.34428828961869 | epot = -22.0610647907213 | etot = -16.9716642605465 +933000 ekin = 3.03612209957546 | erot = 2.51767378960712 | epot = -21.9625270494876 | etot = -16.408731160305 +934000 ekin = 2.94656694542126 | erot = 2.48807264081831 | epot = -21.861447502856 | etot = -16.4268079166164 +935000 ekin = 2.79277367387165 | erot = 2.14683969082916 | epot = -21.8273290607191 | etot = -16.8877156960183 +936000 ekin = 2.97180432771798 | erot = 2.07585566252292 | epot = -21.8285478379897 | etot = -16.7808878477488 +937000 ekin = 3.04681426679838 | erot = 2.34693750557886 | epot = -21.7540345943249 | etot = -16.3602828219476 +938000 ekin = 2.98753455096208 | erot = 2.36094629864927 | epot = -21.669921719463 | etot = -16.3214408698516 +939000 ekin = 2.5815116272011 | erot = 2.28540517977038 | epot = -21.6416685543635 | etot = -16.774751747392 +940000 ekin = 2.64452600431539 | erot = 2.76444843839484 | epot = -21.5519696309499 | etot = -16.1429951882397 +941000 ekin = 2.27120802986608 | erot = 2.60471729926444 | epot = -21.4614510918559 | etot = -16.5855257627254 +942000 ekin = 1.87372160611096 | erot = 2.80847310756688 | epot = -21.3628386356793 | etot = -16.6806439220015 +943000 ekin = 2.47141066321096 | erot = 2.33779379941891 | epot = -21.363618035927 | etot = -16.5544135732972 +944000 ekin = 2.13394139147127 | erot = 1.92151741713676 | epot = -21.3251241131195 | etot = -17.2696653045115 +945000 ekin = 2.55903591944463 | erot = 2.20641057626278 | epot = -21.3689027899513 | etot = -16.6034562942439 +946000 ekin = 2.36057887627665 | erot = 2.87562563403205 | epot = -21.3642844166796 | etot = -16.1280799063709 +947000 ekin = 2.06640868745843 | erot = 1.87129277041451 | epot = -21.361667299016 | etot = -17.423965841143 +948000 ekin = 1.84829667860633 | erot = 1.37748341041347 | epot = -21.4043264064643 | etot = -18.1785463174445 +949000 ekin = 1.76269317475673 | erot = 2.31704682699621 | epot = -21.4241969105702 | etot = -17.3444569088173 +950000 ekin = 1.71597192365278 | erot = 2.24238818867182 | epot = -21.4137382130783 | etot = -17.4553781007537 +951000 ekin = 1.97740353609815 | erot = 2.3235775919709 | epot = -21.4747894560116 | etot = -17.1738083279426 +952000 ekin = 2.93972459147619 | erot = 2.7264267649198 | epot = -21.5184934927053 | etot = -15.8523421363093 +953000 ekin = 2.94580120867627 | erot = 2.3885651029181 | epot = -21.5142900777068 | etot = -16.1799237661125 +954000 ekin = 3.09124464575104 | erot = 1.98545519388255 | epot = -21.4222393978574 | etot = -16.3455395582238 +955000 ekin = 3.57635828612239 | erot = 2.07344149873787 | epot = -21.305651356955 | etot = -15.6558515720948 +956000 ekin = 2.96200909778686 | erot = 3.68175912378205 | epot = -21.157040218368 | etot = -14.5132719967991 +957000 ekin = 2.9934348145403 | erot = 2.66416955872305 | epot = -20.9768827662772 | etot = -15.3192783930138 +958000 ekin = 2.66519549819093 | erot = 2.94296814880089 | epot = -20.7784507090075 | etot = -15.1702870620156 +959000 ekin = 1.92857560759304 | erot = 2.44736991936641 | epot = -20.7023816787833 | etot = -16.3264361518238 +960000 ekin = 1.49450803358212 | erot = 3.13585226423836 | epot = -20.7120144681538 | etot = -16.0816541703333 +961000 ekin = 1.95028642422207 | erot = 2.08600574936454 | epot = -20.7117469089035 | etot = -16.6754547353169 +962000 ekin = 2.02517481382584 | erot = 1.89936067129151 | epot = -20.7773964294488 | etot = -16.8528609443315 +963000 ekin = 1.81867025887159 | erot = 2.47411932412279 | epot = -20.8447579345839 | etot = -16.5519683515895 +964000 ekin = 2.82276496790393 | erot = 2.43516586616438 | epot = -20.903922975909 | etot = -15.6459921418407 +965000 ekin = 2.55108655192476 | erot = 2.29878304255031 | epot = -20.9718606663833 | etot = -16.1219910719082 +966000 ekin = 2.12011039995763 | erot = 2.28469402857006 | epot = -21.0607245253139 | etot = -16.6559200967862 +967000 ekin = 1.58231560351932 | erot = 3.55759001366773 | epot = -21.1226021191741 | etot = -15.982696501987 +968000 ekin = 1.95012246688271 | erot = 2.37521006238884 | epot = -21.1148898184345 | etot = -16.7895572891629 +969000 ekin = 2.19259023755588 | erot = 2.45911390116742 | epot = -21.0842607955297 | etot = -16.4325566568064 +970000 ekin = 1.87048303167747 | erot = 2.95645393326851 | epot = -21.0144108895372 | etot = -16.1874739245912 +971000 ekin = 1.95012477829126 | erot = 3.07172629604582 | epot = -20.9855553455518 | etot = -15.9637042712147 +972000 ekin = 1.93195517458082 | erot = 2.56231250597297 | epot = -20.9701698825601 | etot = -16.4759022020063 +973000 ekin = 2.21533845309822 | erot = 2.92680845685574 | epot = -20.9736039159605 | etot = -15.8314570060066 +974000 ekin = 2.53783851969245 | erot = 2.68951943774763 | epot = -20.9250705852868 | etot = -15.6977126278467 +975000 ekin = 3.38321286183975 | erot = 2.3388937245268 | epot = -20.8976133286568 | etot = -15.1755067422903 +976000 ekin = 2.84642762041042 | erot = 3.11577005329036 | epot = -20.8920682645474 | etot = -14.9298705908466 +977000 ekin = 2.71729658676912 | erot = 2.5084228279903 | epot = -20.8689607108408 | etot = -15.6432412960814 +978000 ekin = 1.79445054300148 | erot = 2.07364967100101 | epot = -20.8420722556647 | etot = -16.9739720416622 +979000 ekin = 1.87118885565252 | erot = 2.21929236157499 | epot = -20.774871884918 | etot = -16.6843906676905 +980000 ekin = 1.92328692629603 | erot = 1.58075146493092 | epot = -20.7450294842512 | etot = -17.2409910930243 +981000 ekin = 1.54380792071409 | erot = 2.05666691648826 | epot = -20.8055779656275 | etot = -17.2051031284252 +982000 ekin = 1.84105485043124 | erot = 1.96437622792518 | epot = -20.9115808211874 | etot = -17.106149742831 +983000 ekin = 2.72418502177569 | erot = 1.79041563369968 | epot = -20.9354223873698 | etot = -16.4208217318945 +984000 ekin = 3.62593140681741 | erot = 2.63360144654398 | epot = -21.0391820820805 | etot = -14.7796492287191 +985000 ekin = 2.94852683897972 | erot = 2.17122506831154 | epot = -21.2107161619268 | etot = -16.0909642546355 +986000 ekin = 2.8730990470673 | erot = 2.17803097743515 | epot = -21.3376467553807 | etot = -16.2865167308783 +987000 ekin = 3.37014034763591 | erot = 2.51986025997469 | epot = -21.4044213003553 | etot = -15.5144206927447 +988000 ekin = 3.46869513961502 | erot = 3.24290721199116 | epot = -21.4574897009989 | etot = -14.7458873493927 +989000 ekin = 2.84166309499202 | erot = 2.20794524768456 | epot = -21.6064619775396 | etot = -16.556853634863 +990000 ekin = 2.7961621760392 | erot = 1.83962335779988 | epot = -21.6050150594377 | etot = -16.9692295255987 +991000 ekin = 3.12373716765057 | erot = 3.19217793832918 | epot = -21.5124956370547 | etot = -15.196580531075 +992000 ekin = 3.28264042603627 | erot = 2.63437573620237 | epot = -21.3974383725657 | etot = -15.4804222103271 +993000 ekin = 3.03843938464914 | erot = 2.2245111821208 | epot = -21.3215565657891 | etot = -16.0586059990192 +994000 ekin = 3.17415651424377 | erot = 2.79358782634793 | epot = -21.2400795485327 | etot = -15.272335207941 +995000 ekin = 3.20647480868909 | erot = 1.72566862077117 | epot = -21.1373044030639 | etot = -16.2051609736037 +996000 ekin = 3.05112273650758 | erot = 3.18000206414337 | epot = -21.0953933909242 | etot = -14.8642685902733 +997000 ekin = 2.95627130723369 | erot = 3.15916576717626 | epot = -21.0582569249376 | etot = -14.9428198505277 +998000 ekin = 3.0660899917632 | erot = 1.97683196852806 | epot = -20.9835503180559 | etot = -15.9406283577646 +999000 ekin = 2.08921397127967 | erot = 2.76365668450607 | epot = -20.9706997536924 | etot = -16.1178290979066 +1000000 ekin = 2.117712793702 | erot = 2.14107266477967 | epot = -20.9100710796761 | etot = -16.6512856211944 + 1000000 0.094120569 -1.3660232 0.059143724 -1.1745224 -3.0717572e-05 +Loop time of 37.9247 on 1 procs for 1000000 steps with 16 atoms + +Performance: 22782.012 tau/day, 26368.069 timesteps/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.061 | 27.061 | 27.061 | 0.0 | 71.36 +Bond | 0.98271 | 0.98271 | 0.98271 | 0.0 | 2.59 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.2053 | 0.2053 | 0.2053 | 0.0 | 0.54 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 9.3814 | 9.3814 | 9.3814 | 0.0 | 24.74 +Other | | 0.2939 | | | 0.77 + +Nlocal: 16.0 ave 16.0 max 16.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.0 ave 0.0 max 0.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 103.0 ave 103.0 max 103.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 103 +Ave neighs/atom = 6.4375 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:37 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.4 new file mode 100644 index 0000000000..6639b696ed --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.30Jun20.duplex2.g++.4 @@ -0,0 +1,1184 @@ +LAMMPS (30 Jun 2020) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA2 bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxDNA2 pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -24.419271289937 | etot = -24.419271289937 +Per MPI rank memory allocation (min/avg/max) = 8.028 | 8.085 | 8.143 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 +2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 +3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125 +4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703 +5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 +6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531 +7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691 +8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 +9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 +10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 +11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945 +12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158 +13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387 +14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328 +15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628 +16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006 +17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784 +18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876 +19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096 +20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573 +21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614 +22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254 +23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663 +24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757 +25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124 +26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962 +27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058 +28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645 +29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367 +30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764 +31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932 +32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997 +33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324 +34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521 +35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628 +36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536 +37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501 +38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651 +39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423 +40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944 +41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939 +42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605 +43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343 +44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375 +45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538 +46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901 +47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096 +48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087 +49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259 +50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199 +51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942 +52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983 +53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698 +54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384 +55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315 +56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702 +57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002 +58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848 +59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421 +60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329 +61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549 +62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383 +63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082 +64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473 +65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778 +66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171 +67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545 +68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427 +69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501 +70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162 +71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349 +72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218 +73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568 +74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998 +75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513 +76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578 +77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584 +78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227 +79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417 +80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276 +81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856 +82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811 +83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698 +84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779 +85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259 +86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231 +87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266 +88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643 +89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509 +90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144 +91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709 +92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477 +93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103 +94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903 +95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292 +96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653 +97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733 +98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262 +99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089 +100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616 +101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692 +102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866 +103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562 +104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304 +105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071 +106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756 +107000 ekin = 2.28516102595382 | erot = 1.55115426482475 | epot = -22.420448971169 | etot = -18.5841336803904 +108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748 +109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753 +110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756784 | etot = -17.2920302039039 +111000 ekin = 2.32472851347632 | erot = 2.09554567134105 | epot = -22.3756448055424 | etot = -17.955370620725 +112000 ekin = 2.91126509700492 | erot = 1.8278781240038 | epot = -22.2278235937356 | etot = -17.4886803727269 +113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062 +114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124 +115000 ekin = 3.0542495603856 | erot = 1.72370226125566 | epot = -22.3530732875163 | etot = -17.575121465875 +116000 ekin = 3.19934505541307 | erot = 3.20304074939432 | epot = -22.4112422200445 | etot = -16.0088564152371 +117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 +118000 ekin = 3.21704225120818 | erot = 1.46425401673931 | epot = -22.2864155249032 | etot = -17.6051192569557 +119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526 +120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749 +121000 ekin = 1.94013950333198 | erot = 3.08987281123525 | epot = -22.1565667857742 | etot = -17.126554471207 +122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667 +123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793 +124000 ekin = 2.73468934475335 | erot = 1.93313584543739 | epot = -22.378088078826 | etot = -17.7102628886353 +125000 ekin = 2.77507735763211 | erot = 1.95244582221334 | epot = -22.3863676939847 | etot = -17.6588445141392 +126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352 +127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372 +128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.8782564369311 +129000 ekin = 2.51522192674941 | erot = 2.38822614049102 | epot = -22.396225517968 | etot = -17.4927774507275 +130000 ekin = 1.61191166117177 | erot = 2.81688343133435 | epot = -22.341565060394 | etot = -17.9127699678878 +131000 ekin = 2.29569747740708 | erot = 2.2886876976091 | epot = -22.2184139794107 | etot = -17.6340288043945 +132000 ekin = 2.97393694467802 | erot = 2.3613525440602 | epot = -22.1410658382525 | etot = -16.8057763495143 +133000 ekin = 2.01357676743257 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582 +134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995 +135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033532 +136000 ekin = 1.63631696233012 | erot = 2.13166656554854 | epot = -22.0879615470249 | etot = -18.3199780191463 +137000 ekin = 2.36040439516093 | erot = 1.93785486632901 | epot = -22.1234845924018 | etot = -17.8252253309118 +138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 +139000 ekin = 3.17560544591524 | erot = 2.24933296614107 | epot = -22.2966418842012 | etot = -16.8717034721449 +140000 ekin = 2.24781162873235 | erot = 3.05934139328612 | epot = -22.4681108223249 | etot = -17.1609578003064 +141000 ekin = 1.89078628042285 | erot = 3.13246933186326 | epot = -22.730922227649 | etot = -17.7076666153629 +142000 ekin = 2.51033894675651 | erot = 2.4942894309123 | epot = -22.8404165502847 | etot = -17.8357881726159 +143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890738 | etot = -17.7017158360679 +144000 ekin = 1.9307425487964 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 +145000 ekin = 1.82681171280412 | erot = 1.73674169257736 | epot = -22.6628534675149 | etot = -19.0993000621335 +146000 ekin = 2.42423538163981 | erot = 2.0908776294658 | epot = -22.6072904345337 | etot = -18.0921774234281 +147000 ekin = 1.44607209743073 | erot = 1.8801263906251 | epot = -22.5001275476876 | etot = -19.1739290596318 +148000 ekin = 1.9349809420382 | erot = 2.57774390934154 | epot = -22.4721664357448 | etot = -17.9594415843651 +149000 ekin = 2.02370265642699 | erot = 3.3179576458013 | epot = -22.3745153112138 | etot = -17.0328550089855 +150000 ekin = 2.48124469844233 | erot = 2.68185291250579 | epot = -22.1950329772129 | etot = -17.0319353662648 +151000 ekin = 2.76319440452884 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909 +152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933 +153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469878 | etot = -16.7929760256497 +154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490634 | etot = -17.1401142540543 +155000 ekin = 1.95766873014157 | erot = 2.67064554154836 | epot = -21.7315745360126 | etot = -17.1032602643227 +156000 ekin = 2.69830438989808 | erot = 2.24987636164771 | epot = -21.7962907570244 | etot = -16.8481100054786 +157000 ekin = 3.89340900899948 | erot = 2.73733315325155 | epot = -21.8437967078712 | etot = -15.2130545456202 +158000 ekin = 2.84737207100033 | erot = 2.70157958556583 | epot = -21.878244439129 | etot = -16.3292927825628 +159000 ekin = 3.1312088996125 | erot = 2.65375527842548 | epot = -21.8350703791794 | etot = -16.0501062011414 +160000 ekin = 2.54316260055464 | erot = 3.27950281054041 | epot = -21.8888467298127 | etot = -16.0661813187176 +161000 ekin = 2.49549109190181 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 +162000 ekin = 3.05200272259994 | erot = 2.59164651185653 | epot = -21.8439750046483 | etot = -16.2003257701918 +163000 ekin = 3.30374280597553 | erot = 2.24193960212662 | epot = -21.8717863279577 | etot = -16.3261039198555 +164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 +165000 ekin = 2.48919804649027 | erot = 2.59105984700639 | epot = -21.7395563276218 | etot = -16.6592984341251 +166000 ekin = 2.14880495285182 | erot = 3.05770380831398 | epot = -21.6850566092694 | etot = -16.4785478481036 +167000 ekin = 2.78181890034675 | erot = 2.90402826001928 | epot = -21.5971987360122 | etot = -15.9113515756462 +168000 ekin = 1.74726050172142 | erot = 2.76898886506121 | epot = -21.490566893224 | etot = -16.9743175264414 +169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 +170000 ekin = 1.69364478039988 | erot = 2.87928997590297 | epot = -21.4668806356843 | etot = -16.8939458793814 +171000 ekin = 2.14879448642638 | erot = 1.61442218455815 | epot = -21.3172106430715 | etot = -17.553993972087 +172000 ekin = 1.68431962963431 | erot = 2.36087816720612 | epot = -21.1539793618528 | etot = -17.1087815650124 +173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 +174000 ekin = 2.49611606122761 | erot = 3.09665692560806 | epot = -20.9460348670979 | etot = -15.3532618802622 +175000 ekin = 2.61673440848865 | erot = 2.88720331620426 | epot = -20.8525764091519 | etot = -15.348638684459 +176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 +177000 ekin = 2.83236394902013 | erot = 2.81489135382763 | epot = -20.925759607446 | etot = -15.2785043045983 +178000 ekin = 3.17804494293424 | erot = 1.88346790512585 | epot = -21.0677853312893 | etot = -16.0062724832292 +179000 ekin = 2.33267448424065 | erot = 2.85731052069525 | epot = -21.1181390109479 | etot = -15.928154006012 +180000 ekin = 2.39061531304011 | erot = 2.93791308776 | epot = -21.1146449531392 | etot = -15.786116552339 +181000 ekin = 2.79990361156737 | erot = 3.28891520287386 | epot = -21.0834365456108 | etot = -14.9946177311695 +182000 ekin = 3.02616507870526 | erot = 2.3341432703009 | epot = -21.0600545808659 | etot = -15.6997462318597 +183000 ekin = 2.45290144562467 | erot = 2.21141617846262 | epot = -20.911866387917 | etot = -16.2475487638297 +184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259 +185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335 +186000 ekin = 2.07303044902321 | erot = 3.15122816264525 | epot = -20.4965070011281 | etot = -15.2722483894597 +187000 ekin = 2.44319481307615 | erot = 1.92784212082443 | epot = -20.5124982035642 | etot = -16.1414612696636 +188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 +189000 ekin = 1.68047280237829 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 +190000 ekin = 1.97184665786397 | erot = 2.95271452778009 | epot = -20.6376534135265 | etot = -15.7130922278825 +191000 ekin = 2.30626539196432 | erot = 2.64854814117512 | epot = -20.6037323569656 | etot = -15.6489188238262 +192000 ekin = 3.54976671698926 | erot = 2.91090725702116 | epot = -20.5525508832509 | etot = -14.0918769092405 +193000 ekin = 2.63938438600422 | erot = 3.14409581682352 | epot = -20.5892132844066 | etot = -14.8057330815789 +194000 ekin = 2.67903757365037 | erot = 2.30768318132376 | epot = -20.4753987179501 | etot = -15.488677962976 +195000 ekin = 1.89257615363314 | erot = 2.64508051866103 | epot = -20.4197880125065 | etot = -15.8821313402123 +196000 ekin = 2.29151017050607 | erot = 2.32636787964875 | epot = -20.4440761857987 | etot = -15.8261981356438 +197000 ekin = 2.48344018982905 | erot = 2.5654400941963 | epot = -20.516126938087 | etot = -15.4672466540616 +198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 +199000 ekin = 1.50729232131931 | erot = 2.19878124720506 | epot = -20.5584754599868 | etot = -16.8524018914625 +200000 ekin = 1.64236235330806 | erot = 2.46736341802316 | epot = -20.5387924113648 | etot = -16.4290666400336 +201000 ekin = 2.627066472214 | erot = 2.61321940355396 | epot = -20.6089911163939 | etot = -15.3687052406259 +202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733445 +203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999767 | etot = -16.9522376018069 +204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 +205000 ekin = 3.04603860094189 | erot = 3.24233043438682 | epot = -20.9297600758299 | etot = -14.6413910405012 +206000 ekin = 2.56775422508359 | erot = 2.20992928465512 | epot = -21.0192669133083 | etot = -16.2415834035696 +207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.151399026488 | etot = -15.2011488990915 +208000 ekin = 2.51159742060494 | erot = 2.22948191756652 | epot = -21.2942477400986 | etot = -16.5531684019271 +209000 ekin = 3.78908644724162 | erot = 2.17660742759513 | epot = -21.4499700336111 | etot = -15.4842761587743 +210000 ekin = 3.03133642129733 | erot = 2.21595982730352 | epot = -21.5648709610245 | etot = -16.3175747124237 +211000 ekin = 1.63075564056512 | erot = 2.12650387194819 | epot = -21.6099552204253 | etot = -17.852695707912 +212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303425 +213000 ekin = 2.70688282449408 | erot = 1.96666534072978 | epot = -22.1170796448084 | etot = -17.4435314795845 +214000 ekin = 2.88993887341392 | erot = 3.16392577542175 | epot = -22.1689844550676 | etot = -16.1151198062319 +215000 ekin = 2.59587305508913 | erot = 1.84775314628517 | epot = -22.0799472955547 | etot = -17.6363210941804 +216000 ekin = 2.59710486720184 | erot = 2.79170232594871 | epot = -22.123050002636 | etot = -16.7342428094855 +217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 +218000 ekin = 2.42608117861514 | erot = 2.42380011003409 | epot = -22.2442965405807 | etot = -17.3944152519314 +219000 ekin = 2.31038806457503 | erot = 2.64910389607574 | epot = -22.2862511100887 | etot = -17.3267591494379 +220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.2936253261379 | etot = -18.2465560861303 +221000 ekin = 2.0597604328414 | erot = 2.4617257870959 | epot = -22.2693428350923 | etot = -17.747856615155 +222000 ekin = 1.56778478035701 | erot = 2.12765432596982 | epot = -22.1639011265163 | etot = -18.4684620201895 +223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941083 | etot = -18.3655899469387 +224000 ekin = 2.59436846043989 | erot = 2.94714248251079 | epot = -22.1101977210218 | etot = -16.5686867780711 +225000 ekin = 3.30446830369106 | erot = 2.86069163428051 | epot = -22.1130335717329 | etot = -15.9478736337614 +226000 ekin = 3.03148439961004 | erot = 2.0857715841185 | epot = -22.1515480756285 | etot = -17.0342920918999 +227000 ekin = 2.52473737037052 | erot = 3.1515233037479 | epot = -22.2272979755786 | etot = -16.5510373014602 +228000 ekin = 2.32773029487822 | erot = 2.67887550863523 | epot = -22.3289846157579 | etot = -17.3223788122445 +229000 ekin = 2.908632187774 | erot = 2.89972099244786 | epot = -22.4590990625921 | etot = -16.6507458823703 +230000 ekin = 2.30901008738396 | erot = 3.48892218468534 | epot = -22.5811133380347 | etot = -16.7831810659654 +231000 ekin = 2.09445974553368 | erot = 3.10137653837903 | epot = -22.6273628788262 | etot = -17.4315265949135 +232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.5092350066619 +233000 ekin = 2.31469131808302 | erot = 2.82702779723524 | epot = -22.573468078272 | etot = -17.4317489629538 +234000 ekin = 2.08691986790862 | erot = 2.09006771152617 | epot = -22.5768924885421 | etot = -18.3999049091073 +235000 ekin = 2.43602788311011 | erot = 2.79756094595935 | epot = -22.5841308018507 | etot = -17.3505419727812 +236000 ekin = 2.93232983655883 | erot = 3.05945149934941 | epot = -22.5011281720659 | etot = -16.5093468361576 +237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414794 | etot = -15.8951986439541 +238000 ekin = 2.4674995923353 | erot = 2.31630563795609 | epot = -22.3210409459325 | etot = -17.5372357156411 +239000 ekin = 2.10887317283391 | erot = 2.47562990634415 | epot = -22.3008221039947 | etot = -17.7163190248166 +240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436816 | etot = -17.8686892985802 +241000 ekin = 1.93966929781469 | erot = 1.41063904300121 | epot = -22.2367099354244 | etot = -18.8864015946085 +242000 ekin = 3.03220831764684 | erot = 2.02809667614523 | epot = -22.2529237351145 | etot = -17.1926187413224 +243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.2768680265869 | etot = -17.6418954019858 +244000 ekin = 1.94630661585721 | erot = 2.3722540427007 | epot = -22.2272698315535 | etot = -17.9087091729956 +245000 ekin = 2.21268964174709 | erot = 2.75899365563147 | epot = -22.1926413343766 | etot = -17.2209580369981 +246000 ekin = 2.07547606015104 | erot = 2.22089229769683 | epot = -22.119471822751 | etot = -17.8231034649032 +247000 ekin = 1.58341517009487 | erot = 3.06778333448391 | epot = -22.0033087190277 | etot = -17.3521102144489 +248000 ekin = 2.1365138975527 | erot = 3.53502738921423 | epot = -21.8495423719646 | etot = -16.1780010851977 +249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.813933670884 | etot = -16.3492775329113 +250000 ekin = 2.39365756609179 | erot = 2.39580124119371 | epot = -21.767733544404 | etot = -16.9782747371185 +251000 ekin = 1.2828204065042 | erot = 2.24293125468609 | epot = -21.7209613352709 | etot = -18.1952096740806 +252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.715743646839 | etot = -17.8100706616851 +253000 ekin = 2.15844787240193 | erot = 2.59910839140098 | epot = -21.6939194867273 | etot = -16.9363632229244 +254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 +255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217887 | etot = -17.3472605674348 +256000 ekin = 2.90570988017011 | erot = 2.61779108741197 | epot = -21.6304219101588 | etot = -16.1069209425767 +257000 ekin = 2.87227426842454 | erot = 2.08598550349753 | epot = -21.5998306482426 | etot = -16.6415708763206 +258000 ekin = 2.06365418401471 | erot = 2.33103720962373 | epot = -21.5019981919811 | etot = -17.1073067983427 +259000 ekin = 2.23106413601668 | erot = 2.88992031738565 | epot = -21.4929751490585 | etot = -16.3719906956562 +260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710747 | etot = -16.5945235013183 +261000 ekin = 2.09140199827797 | erot = 2.40209752473156 | epot = -21.4076397934529 | etot = -16.9141402704433 +262000 ekin = 2.36091906713393 | erot = 2.66652490187927 | epot = -21.359937125592 | etot = -16.3324931565788 +263000 ekin = 2.2112169796158 | erot = 2.73059503173094 | epot = -21.4187723839513 | etot = -16.4769603726046 +264000 ekin = 2.28961718487933 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213783 +265000 ekin = 1.71596203334806 | erot = 1.76104932073225 | epot = -21.2034176623527 | etot = -17.7264063082724 +266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.0818656942669 | etot = -16.4727345233107 +267000 ekin = 2.81393895925601 | erot = 2.14232705328249 | epot = -21.1259701200622 | etot = -16.1697041075237 +268000 ekin = 3.10191854871686 | erot = 2.80451383793942 | epot = -21.0933882633302 | etot = -15.1869558766739 +269000 ekin = 3.52550118014125 | erot = 2.35973600910593 | epot = -21.0585255577117 | etot = -15.1732883684645 +270000 ekin = 3.50731584216641 | erot = 1.86855463358785 | epot = -21.093710946541 | etot = -15.7178404707867 +271000 ekin = 3.5675331453682 | erot = 2.0823459971557 | epot = -21.1717850302959 | etot = -15.521905887772 +272000 ekin = 2.43382567191708 | erot = 3.09591378837425 | epot = -21.2584464912718 | etot = -15.7287070309805 +273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267283 | etot = -15.8198101252889 +274000 ekin = 2.46408091312732 | erot = 2.01407385193325 | epot = -21.3513679347441 | etot = -16.8732131696836 +275000 ekin = 2.45653813926169 | erot = 3.06780010281641 | epot = -21.3769507768006 | etot = -15.8526125347225 +276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634473 | etot = -15.671656654278 +277000 ekin = 2.21394865880382 | erot = 2.19504097967885 | epot = -21.2606836087454 | etot = -16.8516939702627 +278000 ekin = 2.75723780567064 | erot = 3.25107227641375 | epot = -21.1755556732391 | etot = -15.1672455911547 +279000 ekin = 2.50738352588257 | erot = 1.80312795092014 | epot = -21.119949297869 | etot = -16.8094378210662 +280000 ekin = 2.35419479075042 | erot = 1.7566104351529 | epot = -21.0612865360217 | etot = -16.9504813101184 +281000 ekin = 2.54091624756361 | erot = 2.29354970120309 | epot = -21.0950091005497 | etot = -16.260543151783 +282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565004 | etot = -15.8039359123607 +283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.403161576838 | etot = -16.7355123400928 +284000 ekin = 2.50149529685552 | erot = 3.12894850572552 | epot = -21.5256946024495 | etot = -15.8952507998684 +285000 ekin = 2.42104861452631 | erot = 1.7773884250687 | epot = -21.6343236201921 | etot = -17.4358865805971 +286000 ekin = 1.95703367775988 | erot = 2.02947038358402 | epot = -21.6777606373854 | etot = -17.6912565760415 +287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.7096788412169 | etot = -16.568380404839 +288000 ekin = 2.18408141161779 | erot = 1.69724000161796 | epot = -21.6059228036045 | etot = -17.7246013903687 +289000 ekin = 2.32975723406079 | erot = 1.67288237726622 | epot = -21.4690249265465 | etot = -17.4663853152195 +290000 ekin = 2.22773933829104 | erot = 2.00568808096403 | epot = -21.3936416309443 | etot = -17.1602142116892 +291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.320309661152 | etot = -17.177035687735 +292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.2225710152689 | etot = -16.7246163579074 +293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.1503112105659 | etot = -17.1319968622797 +294000 ekin = 2.15249843510191 | erot = 2.17548638187737 | epot = -21.1209057143321 | etot = -16.7929208973528 +295000 ekin = 2.13417246804068 | erot = 2.31578295657371 | epot = -21.023273761855 | etot = -16.5733183372406 +296000 ekin = 1.52381700282724 | erot = 2.92433462308731 | epot = -21.0839283123442 | etot = -16.6357766864297 +297000 ekin = 2.45165869902145 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011252 +298000 ekin = 1.77920935759369 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140465 +299000 ekin = 1.87538650376616 | erot = 1.65135039658661 | epot = -21.119277949862 | etot = -17.5925410495092 +300000 ekin = 2.3167056751994 | erot = 1.510902648654 | epot = -21.178913099451 | etot = -17.3513047755976 +301000 ekin = 2.00567209290794 | erot = 2.01270349508404 | epot = -21.2857234594098 | etot = -17.2673478714178 +302000 ekin = 1.78598592595272 | erot = 2.2354055492879 | epot = -21.3905601140029 | etot = -17.3691686387622 +303000 ekin = 2.73278841880507 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 +304000 ekin = 2.5809493598196 | erot = 2.00558555026353 | epot = -21.400198286629 | etot = -16.8136633765459 +305000 ekin = 2.43647384348742 | erot = 2.28275438290435 | epot = -21.3863075230184 | etot = -16.6670792966266 +306000 ekin = 2.14332823539982 | erot = 2.4338461634411 | epot = -21.3233075109442 | etot = -16.7461331121032 +307000 ekin = 3.21424191196812 | erot = 3.27591538479569 | epot = -21.289790084126 | etot = -14.7996327873622 +308000 ekin = 3.45838026839176 | erot = 2.68116130354006 | epot = -21.3419403426811 | etot = -15.2023987707493 +309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 +310000 ekin = 2.50977269558789 | erot = 2.34824464102402 | epot = -21.4648074532888 | etot = -16.6067901166769 +311000 ekin = 2.57488628819259 | erot = 2.293754673538 | epot = -21.5151382155269 | etot = -16.6464972537963 +312000 ekin = 2.09623150906876 | erot = 2.93795890592974 | epot = -21.6260240426366 | etot = -16.5918336276381 +313000 ekin = 1.8184499729194 | erot = 2.28463898505893 | epot = -21.6999003790643 | etot = -17.5968114210859 +314000 ekin = 2.3228324174232 | erot = 2.19580475273396 | epot = -21.6870491287185 | etot = -17.1684119585613 +315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193873 +316000 ekin = 2.1657114199577 | erot = 3.03124199276298 | epot = -21.7430929234306 | etot = -16.5461395107099 +317000 ekin = 2.42793755919909 | erot = 3.57187833839244 | epot = -21.8303487369249 | etot = -15.8305328393334 +318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 +319000 ekin = 2.35032973997068 | erot = 3.16078759112674 | epot = -22.0387665246751 | etot = -16.5276491935776 +320000 ekin = 1.78202525445684 | erot = 2.83297321443624 | epot = -22.1187616541783 | etot = -17.5037631852852 +321000 ekin = 2.87441941784728 | erot = 2.26223197636944 | epot = -22.1065455913123 | etot = -16.9698941970956 +322000 ekin = 2.79013397204362 | erot = 2.68769432639935 | epot = -22.1121405540937 | etot = -16.6343122556507 +323000 ekin = 2.070121980457 | erot = 2.31830584817612 | epot = -22.1539458855415 | etot = -17.7655180569083 +324000 ekin = 2.58383941134683 | erot = 2.58296807603305 | epot = -22.1539753505051 | etot = -16.9871678631253 +325000 ekin = 3.43451304817783 | erot = 2.45405386180802 | epot = -21.938960387404 | etot = -16.0503934774181 +326000 ekin = 3.49680929786584 | erot = 2.85196633398113 | epot = -21.8204400999953 | etot = -15.4716644681484 +327000 ekin = 2.68799300805475 | erot = 2.21805195956654 | epot = -21.7892073548558 | etot = -16.8831623872345 +328000 ekin = 1.81477491971657 | erot = 2.35891534842888 | epot = -21.7275637950057 | etot = -17.5538735268602 +329000 ekin = 2.19319322627006 | erot = 2.40717958919081 | epot = -21.6826095784948 | etot = -17.0822367630339 +330000 ekin = 1.87131927244382 | erot = 2.03694340108429 | epot = -21.5934239674847 | etot = -17.6851612939566 +331000 ekin = 2.37197683084608 | erot = 1.80087022346348 | epot = -21.5641185835514 | etot = -17.3912715292419 +332000 ekin = 1.69601394569048 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 +333000 ekin = 1.59867443991714 | erot = 2.14911483871162 | epot = -21.7162173059518 | etot = -17.9684280273231 +334000 ekin = 2.25811733625553 | erot = 2.62323988136568 | epot = -21.7749416190679 | etot = -16.8935844014467 +335000 ekin = 2.93433632601273 | erot = 3.10350297573268 | epot = -21.7966831809595 | etot = -15.7588438792141 +336000 ekin = 2.76337640462581 | erot = 2.54930710489019 | epot = -21.7180312833467 | etot = -16.4053477738307 +337000 ekin = 3.19235531401951 | erot = 3.87146146874103 | epot = -21.8022396262892 | etot = -14.7384228435286 +338000 ekin = 2.33305125173566 | erot = 2.13094194678887 | epot = -21.8068682042896 | etot = -17.3428750057651 +339000 ekin = 1.71673308889604 | erot = 2.30964121170968 | epot = -21.7941224580796 | etot = -17.7677481574739 +340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880973 +341000 ekin = 1.69465464335694 | erot = 3.18694861883744 | epot = -21.7067352043109 | etot = -16.8251319421165 +342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 +343000 ekin = 3.08243814047349 | erot = 2.9217466333323 | epot = -21.5855979229594 | etot = -15.5814131491536 +344000 ekin = 2.94964594107348 | erot = 3.10231272046816 | epot = -21.5506154266351 | etot = -15.4986567650935 +345000 ekin = 2.34525111670595 | erot = 2.88045261854212 | epot = -21.530734043011 | etot = -16.3050303077629 +346000 ekin = 2.03136740406842 | erot = 3.44352096435563 | epot = -21.4703041890966 | etot = -15.9954158206726 +347000 ekin = 2.34515762081498 | erot = 1.91414074840886 | epot = -21.3488386855954 | etot = -17.0895403163716 +348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048 +349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052 +350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475 +351000 ekin = 2.2787342054874 | erot = 2.85568682453813 | epot = -21.3165609660186 | etot = -16.182139935993 +352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 +353000 ekin = 1.74748047732915 | erot = 2.14191122851256 | epot = -21.3195625770357 | etot = -17.430170871194 +354000 ekin = 2.30492780756568 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567612 +355000 ekin = 2.32493886573112 | erot = 2.38411746089983 | epot = -21.339340741587 | etot = -16.6302844149561 +356000 ekin = 2.9749649543268 | erot = 2.9916655517553 | epot = -21.2468948072712 | etot = -15.2802643011891 +357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 +358000 ekin = 2.06637919290965 | erot = 1.9076530715578 | epot = -21.2447441674953 | etot = -17.2707119030278 +359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 +360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095033 +361000 ekin = 2.41850555983882 | erot = 2.39054736245265 | epot = -21.2133787743639 | etot = -16.4043258520724 +362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 +363000 ekin = 3.21904252076974 | erot = 1.79717950163013 | epot = -21.2620537293498 | etot = -16.24583170695 +364000 ekin = 2.9845697448498 | erot = 2.18316673460243 | epot = -21.2883338312843 | etot = -16.120597351832 +365000 ekin = 2.49427392981412 | erot = 2.31205455481896 | epot = -21.4001153296815 | etot = -16.5937868450484 +366000 ekin = 2.61706523565788 | erot = 2.20229130507574 | epot = -21.4506718008962 | etot = -16.6313152601626 +367000 ekin = 2.24650816549397 | erot = 1.87906237362998 | epot = -21.5207044850599 | etot = -17.3951339459359 +368000 ekin = 2.46672276241562 | erot = 2.37638546053105 | epot = -21.5628581383216 | etot = -16.7197499153749 +369000 ekin = 2.03614635149851 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 +370000 ekin = 2.13410724028005 | erot = 2.17304603842012 | epot = -21.7343761700058 | etot = -17.4272228913057 +371000 ekin = 2.21722409826115 | erot = 2.11058746733929 | epot = -21.6422617131998 | etot = -17.3144501475994 +372000 ekin = 1.88083333566673 | erot = 1.90617172826127 | epot = -21.6005499693118 | etot = -17.8135449053838 +373000 ekin = 1.98298204516521 | erot = 1.78267682128409 | epot = -21.5708808628646 | etot = -17.8052219964153 +374000 ekin = 2.88981201933268 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 +375000 ekin = 2.31951869092549 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 +376000 ekin = 2.60113015271722 | erot = 2.31181306588444 | epot = -21.34681055463 | etot = -16.4338673360283 +377000 ekin = 2.23867315344604 | erot = 1.65923992926403 | epot = -21.2611852709131 | etot = -17.363272188203 +378000 ekin = 2.38125181613766 | erot = 2.54002618279121 | epot = -21.2390275318703 | etot = -16.3177495329414 +379000 ekin = 2.06952281308678 | erot = 2.11888196225292 | epot = -21.194025606577 | etot = -17.0056208312373 +380000 ekin = 2.59961269461524 | erot = 2.3751200788503 | epot = -21.1885781090515 | etot = -16.2138453355859 +381000 ekin = 2.42019573552876 | erot = 2.20667402504614 | epot = -21.1989968748535 | etot = -16.5721271142786 +382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441545 | etot = -15.8984969734449 +383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644322 +384000 ekin = 2.43156675693926 | erot = 2.00097327452753 | epot = -21.3434156392382 | etot = -16.9108756077714 +385000 ekin = 1.95152101616516 | erot = 3.28345377140313 | epot = -21.4173973675698 | etot = -16.1824225800015 +386000 ekin = 2.10919215730741 | erot = 2.90700736383436 | epot = -21.3963452767614 | etot = -16.3801457556197 +387000 ekin = 2.34448447096483 | erot = 2.50155013212484 | epot = -21.3487258248084 | etot = -16.5026912217187 +388000 ekin = 2.71771591111729 | erot = 2.76803950274557 | epot = -21.3515918112166 | etot = -15.8658363973537 +389000 ekin = 3.06825183100775 | erot = 3.06148533146046 | epot = -21.4826430036711 | etot = -15.3529058412029 +390000 ekin = 2.56997560639923 | erot = 2.05646161654304 | epot = -21.5623801506968 | etot = -16.9359429277546 +391000 ekin = 2.1110114400687 | erot = 2.44612603817531 | epot = -21.6052888202632 | etot = -17.0481513420191 +392000 ekin = 2.58328475785099 | erot = 2.75249392862464 | epot = -21.7336094646938 | etot = -16.3978307782182 +393000 ekin = 2.03977041996533 | erot = 1.67448219405536 | epot = -21.8740604202474 | etot = -18.1598078062267 +394000 ekin = 2.1229408356241 | erot = 2.43410977254954 | epot = -21.9094739378951 | etot = -17.3524233297214 +395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 +396000 ekin = 3.18909661029635 | erot = 1.62675064803775 | epot = -21.8520000277039 | etot = -17.0361527693698 +397000 ekin = 2.39161566907255 | erot = 2.17052346752458 | epot = -21.7939512244376 | etot = -17.2318120878404 +398000 ekin = 2.29946433742664 | erot = 2.18115834594542 | epot = -21.7285069861955 | etot = -17.2478843028235 +399000 ekin = 2.65449075133045 | erot = 2.80318185995816 | epot = -21.6503181327212 | etot = -16.1926455214325 +400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276795 +401000 ekin = 2.35073130822393 | erot = 3.1229922205774 | epot = -21.6675586342212 | etot = -16.1938351054199 +402000 ekin = 3.95550191914708 | erot = 3.58855023837881 | epot = -21.5840051268208 | etot = -14.0399529692949 +403000 ekin = 3.59615502379622 | erot = 3.44558176696768 | epot = -21.5781150073617 | etot = -14.5363782165978 +404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641303 | etot = -16.1093505628483 +405000 ekin = 2.77241560720113 | erot = 3.10596549510783 | epot = -21.704678917892 | etot = -15.826297815583 +406000 ekin = 2.33934923007339 | erot = 2.04671975867729 | epot = -21.819104286388 | etot = -17.4330352976373 +407000 ekin = 2.34277955096234 | erot = 1.89301717692526 | epot = -21.8450916691373 | etot = -17.6092949412497 +408000 ekin = 1.91561948833426 | erot = 2.19551604353608 | epot = -21.8744041835349 | etot = -17.7632686516646 +409000 ekin = 1.98819074442449 | erot = 1.93870533007334 | epot = -21.921903026697 | etot = -17.9950069521992 +410000 ekin = 1.59047218684375 | erot = 1.93259851333214 | epot = -21.969890787558 | etot = -18.4468200873821 +411000 ekin = 1.88305362601542 | erot = 2.47249081001963 | epot = -22.0985208042931 | etot = -17.742976368258 +412000 ekin = 2.51301623282815 | erot = 2.67550740966365 | epot = -22.2078537029906 | etot = -17.0193300604988 +413000 ekin = 2.81407439938451 | erot = 3.21402559358062 | epot = -22.1310120840187 | etot = -16.1029120910536 +414000 ekin = 2.79247479268938 | erot = 2.73425265524033 | epot = -22.0977113063587 | etot = -16.570983858429 +415000 ekin = 2.47916660937974 | erot = 2.2538291443672 | epot = -22.1646477745644 | etot = -17.4316520208175 +416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 +417000 ekin = 3.95877285814837 | erot = 2.43917045295873 | epot = -22.0789469190762 | etot = -15.6810036079691 +418000 ekin = 2.77978041892218 | erot = 2.67961998913593 | epot = -21.9429456651673 | etot = -16.4835452571092 +419000 ekin = 2.38024484823696 | erot = 2.99229133054455 | epot = -21.8677152868896 | etot = -16.4951791081081 +420000 ekin = 1.82267088279317 | erot = 1.83608705422836 | epot = -21.870451160571 | etot = -18.2116932235495 +421000 ekin = 1.36907389827089 | erot = 1.7797704929584 | epot = -21.8376802512791 | etot = -18.6888358600498 +422000 ekin = 1.39969148752264 | erot = 2.73407059574398 | epot = -21.8945647860022 | etot = -17.7608027027356 +423000 ekin = 1.56110844196111 | erot = 3.07614792088633 | epot = -21.9244447660987 | etot = -17.2871884032512 +424000 ekin = 2.34533519268149 | erot = 2.03540102416745 | epot = -21.9949085928942 | etot = -17.6141723760453 +425000 ekin = 2.30531135176125 | erot = 2.5628563075006 | epot = -22.0442964382176 | etot = -17.1761287789557 +426000 ekin = 2.08911806268394 | erot = 3.11967927432985 | epot = -21.9925431949266 | etot = -16.7837458579128 +427000 ekin = 2.15676382580403 | erot = 2.43973499877679 | epot = -21.8818966255662 | etot = -17.2853978009854 +428000 ekin = 1.77792840961357 | erot = 1.65301904457092 | epot = -21.8564247195203 | etot = -18.4254772653358 +429000 ekin = 1.64662621362122 | erot = 2.54748287085176 | epot = -21.8025042608483 | etot = -17.6083951763753 +430000 ekin = 2.65482151975961 | erot = 2.86424448473893 | epot = -21.8233021230657 | etot = -16.3042361185671 +431000 ekin = 2.76450737503174 | erot = 1.57600071919883 | epot = -21.8149424651896 | etot = -17.474434370959 +432000 ekin = 2.55825491646852 | erot = 1.62501657592138 | epot = -21.782511983832 | etot = -17.5992404914421 +433000 ekin = 2.01126969712347 | erot = 2.46583763941079 | epot = -21.8897978226513 | etot = -17.4126904861171 +434000 ekin = 3.04567132520196 | erot = 2.70385575793897 | epot = -22.0064907697329 | etot = -16.256963686592 +435000 ekin = 3.55537447133515 | erot = 1.38977885610833 | epot = -22.1475448623269 | etot = -17.2023915348834 +436000 ekin = 2.99751349357597 | erot = 2.00759426062759 | epot = -22.1521181601551 | etot = -17.1470104059515 +437000 ekin = 3.22719371512018 | erot = 1.7857012571478 | epot = -22.1712823460501 | etot = -17.1583873737822 +438000 ekin = 2.89146439117069 | erot = 1.84455801050198 | epot = -22.1285919294041 | etot = -17.3925695277315 +439000 ekin = 2.4298540579217 | erot = 2.69925899679117 | epot = -22.1231674050022 | etot = -16.9940543502893 +440000 ekin = 2.25394774327534 | erot = 3.00779841178563 | epot = -22.1604171321029 | etot = -16.898670977042 +441000 ekin = 2.90484412816846 | erot = 2.87153501323763 | epot = -22.3059803982533 | etot = -16.5296012568472 +442000 ekin = 2.09031226167651 | erot = 1.73424350391287 | epot = -22.3736918061838 | etot = -18.5491360405944 +443000 ekin = 1.88581876804904 | erot = 2.00333583047903 | epot = -22.4253701402759 | etot = -18.5362155417478 +444000 ekin = 2.07231382818727 | erot = 2.15535274194041 | epot = -22.4449863446106 | etot = -18.2173197744829 +445000 ekin = 2.10994187816787 | erot = 2.27934343705762 | epot = -22.5011906844133 | etot = -18.1119053691878 +446000 ekin = 2.42762161250135 | erot = 2.85815816680871 | epot = -22.5326129135227 | etot = -17.2468331342127 +447000 ekin = 2.18601253591574 | erot = 2.99495256710103 | epot = -22.609768680069 | etot = -17.4288035770523 +448000 ekin = 2.33389346287827 | erot = 2.95385139208094 | epot = -22.6330370332815 | etot = -17.3452921783223 +449000 ekin = 2.34940633774375 | erot = 2.93264896913184 | epot = -22.632810074435 | etot = -17.3507547675594 +450000 ekin = 1.83766660151173 | erot = 1.69672449717286 | epot = -22.577435118717 | etot = -19.0430440200324 +451000 ekin = 1.97812884417234 | erot = 1.92764750146577 | epot = -22.5879223350906 | etot = -18.6821459894525 +452000 ekin = 1.36037939407656 | erot = 1.88463175839662 | epot = -22.5510765694841 | etot = -19.3060654170109 +453000 ekin = 2.08089341129519 | erot = 2.55704963640352 | epot = -22.3855210194734 | etot = -17.7475779717747 +454000 ekin = 1.45876213242879 | erot = 2.19347003321548 | epot = -22.2423919107779 | etot = -18.5901597451336 +455000 ekin = 1.65659111626477 | erot = 2.72276980532162 | epot = -22.0960205273875 | etot = -17.7166596058011 +456000 ekin = 2.34656659310869 | erot = 1.9986137505101 | epot = -22.0123490462426 | etot = -17.6671687026238 +457000 ekin = 2.02190390619673 | erot = 2.36256741542514 | epot = -21.9726531641996 | etot = -17.5881818425778 +458000 ekin = 1.74372434205051 | erot = 2.25707911101456 | epot = -21.9983442618521 | etot = -17.997540808787 +459000 ekin = 2.51332199676583 | erot = 2.31717011174282 | epot = -22.0772270520059 | etot = -17.2467349434973 +460000 ekin = 2.2034722783839 | erot = 2.00072694492175 | epot = -22.0506516825516 | etot = -17.846452459246 +461000 ekin = 2.27677089259524 | erot = 2.92031766851146 | epot = -21.9925449331789 | etot = -16.7954563720722 +462000 ekin = 2.6185812356449 | erot = 1.79402090094851 | epot = -22.0230696595749 | etot = -17.6104675229815 +463000 ekin = 2.59249670562421 | erot = 3.30012727643189 | epot = -21.9571457322291 | etot = -16.064521750173 +464000 ekin = 2.18969352756478 | erot = 2.37346543558646 | epot = -21.8914572439365 | etot = -17.3282982807853 +465000 ekin = 2.55190117035706 | erot = 3.6026040005498 | epot = -21.8125549491858 | etot = -15.6580497782789 +466000 ekin = 1.97953104510473 | erot = 2.88392288093832 | epot = -21.8154103020505 | etot = -16.9519563760074 +467000 ekin = 1.6387129632993 | erot = 2.61654440984279 | epot = -21.8983950281207 | etot = -17.6431376549786 +468000 ekin = 1.11239222475223 | erot = 3.3637902926771 | epot = -21.9583777645662 | etot = -17.4821952471369 +469000 ekin = 1.72382156581199 | erot = 2.77626770299012 | epot = -21.9878353154891 | etot = -17.487746046687 +470000 ekin = 1.8714597310977 | erot = 2.88190687781237 | epot = -22.0448924208381 | etot = -17.291525811928 +471000 ekin = 2.74011620634609 | erot = 2.33779564753422 | epot = -22.0936369539761 | etot = -17.0157251000958 +472000 ekin = 2.69470680116255 | erot = 2.14464177510474 | epot = -22.1704276099478 | etot = -17.3310790336805 +473000 ekin = 2.28376217878235 | erot = 2.08795770091158 | epot = -22.1987443333452 | etot = -17.8270244536512 +474000 ekin = 2.23739040654538 | erot = 2.17996427776831 | epot = -22.2112749348846 | etot = -17.7939202505709 +475000 ekin = 2.52078584565558 | erot = 2.10760071935559 | epot = -22.2127629874904 | etot = -17.5843764224793 +476000 ekin = 2.21655354698253 | erot = 1.76978147174391 | epot = -22.1154823176964 | etot = -18.12914729897 +477000 ekin = 2.49538102143271 | erot = 2.39024231683251 | epot = -22.0840161006559 | etot = -17.1983927623907 +478000 ekin = 1.92447460017176 | erot = 2.05040869255766 | epot = -22.1087248977672 | etot = -18.1338416050377 +479000 ekin = 2.27800579519478 | erot = 3.09893174949893 | epot = -22.0960233927896 | etot = -16.7190858480959 +480000 ekin = 1.67638938499079 | erot = 2.75323401987762 | epot = -22.1000079080955 | etot = -17.6703845032271 +481000 ekin = 1.81944275684786 | erot = 2.94268362469552 | epot = -22.0498104845242 | etot = -17.2876841029808 +482000 ekin = 2.15574027829653 | erot = 2.0725438892243 | epot = -22.0125690425762 | etot = -17.7842848750553 +483000 ekin = 1.49597116676185 | erot = 1.99734627551918 | epot = -21.9777307226356 | etot = -18.4844132803546 +484000 ekin = 1.8484819245566 | erot = 2.33821326463838 | epot = -22.0508318876624 | etot = -17.8641366984674 +485000 ekin = 1.63994328771 | erot = 2.49471615719057 | epot = -22.0805056177628 | etot = -17.9458461728623 +486000 ekin = 1.86887650973413 | erot = 2.15138584351099 | epot = -22.0672609747503 | etot = -18.0469986215052 +487000 ekin = 2.36601044267131 | erot = 3.10120454318392 | epot = -22.1385621074087 | etot = -16.6713471215534 +488000 ekin = 2.28411726066255 | erot = 3.25699291514219 | epot = -22.0925409557863 | etot = -16.5514307799816 +489000 ekin = 2.42268424794998 | erot = 2.54559333727918 | epot = -22.0028229962135 | etot = -17.0345454109843 +490000 ekin = 2.15695777466101 | erot = 3.5405265432528 | epot = -21.8987471713935 | etot = -16.2012628534796 +491000 ekin = 2.21843295915446 | erot = 2.48759605623037 | epot = -21.7849993207689 | etot = -17.0789703053841 +492000 ekin = 2.42523259661774 | erot = 2.76338555140187 | epot = -21.7546976439717 | etot = -16.5660794959521 +493000 ekin = 1.78787643025978 | erot = 2.27566821203155 | epot = -21.8142896153583 | etot = -17.7507449730669 +494000 ekin = 2.08684832766799 | erot = 3.00001715875608 | epot = -21.8562812315893 | etot = -16.7694157451653 +495000 ekin = 2.13573322112433 | erot = 2.49326389133065 | epot = -21.9467671324553 | etot = -17.3177700200003 +496000 ekin = 2.04467628391159 | erot = 2.6162845895522 | epot = -21.9884683374098 | etot = -17.327507463946 +497000 ekin = 2.51418899377052 | erot = 1.70810866993563 | epot = -21.9276447401884 | etot = -17.7053470764823 +498000 ekin = 2.15585318171628 | erot = 1.79538414401099 | epot = -21.8645241799653 | etot = -17.913286854238 +499000 ekin = 3.01701290816369 | erot = 1.75748039597449 | epot = -21.8892368424083 | etot = -17.1147435382701 +500000 ekin = 2.75239118232731 | erot = 2.51840040194924 | epot = -21.8902992314675 | etot = -16.6195076471909 +501000 ekin = 2.67894034986861 | erot = 3.01164832527811 | epot = -21.7709154896334 | etot = -16.0803268144867 +502000 ekin = 1.89316543275823 | erot = 3.89794024057184 | epot = -21.6531840495811 | etot = -15.862078376251 +503000 ekin = 1.79271217239337 | erot = 2.94195973795538 | epot = -21.4642442224488 | etot = -16.7295723121 +504000 ekin = 1.6771855422807 | erot = 3.03652723399754 | epot = -21.3696883509301 | etot = -16.6559755746518 +505000 ekin = 2.71833858397102 | erot = 2.13541162175611 | epot = -21.3703611232649 | etot = -16.5166109175378 +506000 ekin = 2.26393943112 | erot = 2.03997434566047 | epot = -21.3701060081751 | etot = -17.0661922313946 +507000 ekin = 3.13593335317162 | erot = 2.43613799195774 | epot = -21.4594670249601 | etot = -15.8873956798307 +508000 ekin = 2.50977944502594 | erot = 2.54754436309782 | epot = -21.6189261516985 | etot = -16.5616023435747 +509000 ekin = 2.11418702736586 | erot = 2.82587497425585 | epot = -21.7696504732974 | etot = -16.8295884716757 +510000 ekin = 2.14979144320026 | erot = 1.42702348952371 | epot = -21.8372692973069 | etot = -18.2604543645829 +511000 ekin = 2.52507885024672 | erot = 2.75237930607404 | epot = -21.9038675932379 | etot = -16.6264094369171 +512000 ekin = 2.30816398580866 | erot = 2.74440410404474 | epot = -21.9049605915963 | etot = -16.8523925017429 +513000 ekin = 2.48929206456089 | erot = 2.14820879347373 | epot = -21.8691788664222 | etot = -17.2316780083876 +514000 ekin = 2.80085464362196 | erot = 2.54503473578109 | epot = -22.0226541110001 | etot = -16.6767647315971 +515000 ekin = 2.54939499554986 | erot = 1.81858738302198 | epot = -22.114703586072 | etot = -17.7467212075001 +516000 ekin = 2.82421125785514 | erot = 2.22239822832894 | epot = -22.1991501131327 | etot = -17.1525406269486 +517000 ekin = 2.04384407501393 | erot = 2.05286256711726 | epot = -22.223660515307 | etot = -18.1269538731759 +518000 ekin = 2.19097977809323 | erot = 2.75238147912107 | epot = -22.2176385899556 | etot = -17.2742773327413 +519000 ekin = 2.24039331018443 | erot = 2.22517425402749 | epot = -22.3147614078005 | etot = -17.8491938435885 +520000 ekin = 1.89059175672112 | erot = 2.20041051856069 | epot = -22.3991443907322 | etot = -18.3081421154504 +521000 ekin = 2.59226785962331 | erot = 1.8787186288573 | epot = -22.558855864031 | etot = -18.0878693755504 +522000 ekin = 3.47620702193973 | erot = 1.77094959979111 | epot = -22.6529022954593 | etot = -17.4057456737285 +523000 ekin = 2.86949346153076 | erot = 2.45905269319727 | epot = -22.6983641285372 | etot = -17.3698179738092 +524000 ekin = 2.43223643727573 | erot = 2.35710345393931 | epot = -22.6347622840061 | etot = -17.8454223927911 +525000 ekin = 1.58633727726026 | erot = 2.6771932767998 | epot = -22.5981477078776 | etot = -18.3346171538175 +526000 ekin = 1.68956829163897 | erot = 1.56381447059437 | epot = -22.5455188933618 | etot = -19.2921361311285 +527000 ekin = 2.25335664013444 | erot = 1.91897798598234 | epot = -22.438285347212 | etot = -18.2659507210952 +528000 ekin = 2.66417770052522 | erot = 2.81695730712898 | epot = -22.4214392419194 | etot = -16.9403042342652 +529000 ekin = 2.68388271083098 | erot = 3.01210908187864 | epot = -22.4261041670352 | etot = -16.7301123743256 +530000 ekin = 2.58091136149224 | erot = 2.12874327798812 | epot = -22.2849687345625 | etot = -17.5753140950821 +531000 ekin = 2.96791741143998 | erot = 2.35396590663619 | epot = -22.1825114215506 | etot = -16.8606281034744 +532000 ekin = 2.56040610657616 | erot = 2.30869688210952 | epot = -22.1966779750303 | etot = -17.3275749863446 +533000 ekin = 2.47127792277395 | erot = 2.96337405559089 | epot = -22.2034167916881 | etot = -16.7687648133233 +534000 ekin = 2.10109006711395 | erot = 2.06160691104878 | epot = -22.2334884486858 | etot = -18.0707914705231 +535000 ekin = 3.76901503112188 | erot = 2.6463468036932 | epot = -22.2244389422279 | etot = -15.8090771074128 +536000 ekin = 2.76978499488531 | erot = 1.95801212091677 | epot = -22.1621143741426 | etot = -17.4343172583406 +537000 ekin = 2.84173849615256 | erot = 2.62706904536459 | epot = -22.0817906214053 | etot = -16.6129830798882 +538000 ekin = 2.68461551572766 | erot = 2.11438749606247 | epot = -22.0095123737601 | etot = -17.21050936197 +539000 ekin = 2.71441959372568 | erot = 2.40909357772199 | epot = -22.1283805595379 | etot = -17.0048673880902 +540000 ekin = 2.43554469514557 | erot = 2.49366634622684 | epot = -22.2721085965986 | etot = -17.3428975552261 +541000 ekin = 3.40478335851234 | erot = 2.79351301825373 | epot = -22.3438323146239 | etot = -16.1455359378578 +542000 ekin = 2.43305477389315 | erot = 2.89262463310066 | epot = -22.3528484076625 | etot = -17.0271690006687 +543000 ekin = 2.33384318243661 | erot = 2.87812814268662 | epot = -22.3517509549719 | etot = -17.1397796298486 +544000 ekin = 2.20405054763978 | erot = 1.45974147181057 | epot = -22.3200355678433 | etot = -18.656243548393 +545000 ekin = 2.44190363474283 | erot = 2.14425712944393 | epot = -22.3037584455754 | etot = -17.7175976813886 +546000 ekin = 1.97349236865067 | erot = 2.22849747468303 | epot = -22.2610854898172 | etot = -18.0590956464835 +547000 ekin = 2.54002964967593 | erot = 1.88937782138629 | epot = -22.2132220899932 | etot = -17.783814618931 +548000 ekin = 1.68504847096503 | erot = 1.6504983981354 | epot = -22.1188297609737 | etot = -18.7832828918733 +549000 ekin = 1.8698904826159 | erot = 2.68379586673466 | epot = -22.3014742550974 | etot = -17.7477879057469 +550000 ekin = 1.81227590400771 | erot = 1.59168663528122 | epot = -22.4534648123994 | etot = -19.0495022731104 +551000 ekin = 2.18778306678591 | erot = 2.27083852152173 | epot = -22.5132391469467 | etot = -18.0546175586391 +552000 ekin = 2.0524867508114 | erot = 2.50762393323791 | epot = -22.5694064381206 | etot = -18.0092957540712 +553000 ekin = 2.95456875477793 | erot = 2.14561779139538 | epot = -22.6592693777082 | etot = -17.5590828315349 +554000 ekin = 2.82905646744367 | erot = 1.93590782360605 | epot = -22.8091725556775 | etot = -18.0442082646278 +555000 ekin = 2.39158205650881 | erot = 2.26907880603287 | epot = -22.8586370928634 | etot = -18.1979762303218 +556000 ekin = 2.29372548723881 | erot = 2.58079244425137 | epot = -22.9103117359013 | etot = -18.0357938044111 +557000 ekin = 2.83941059371958 | erot = 1.46630907998336 | epot = -22.9934681858733 | etot = -18.6877485121704 +558000 ekin = 2.74456573812684 | erot = 2.01705053511004 | epot = -23.0249165386548 | etot = -18.263300265418 +559000 ekin = 3.32001639007045 | erot = 2.33065957496589 | epot = -23.0702860514081 | etot = -17.4196100863717 +560000 ekin = 3.06548847901962 | erot = 2.32403726670831 | epot = -23.0562195399467 | etot = -17.6666937942187 +561000 ekin = 2.86648091511123 | erot = 2.08496682915783 | epot = -22.9734465855435 | etot = -18.0219988412745 +562000 ekin = 3.27266742525966 | erot = 2.5148755055394 | epot = -22.8741285027176 | etot = -17.0865855719185 +563000 ekin = 2.66038974520286 | erot = 1.64110018949295 | epot = -22.8474543828021 | etot = -18.5459644481063 +564000 ekin = 2.80468636683463 | erot = 2.52664241131886 | epot = -22.8018617517494 | etot = -17.4705329735959 +565000 ekin = 2.64616861412633 | erot = 2.04566022999095 | epot = -22.7506810734506 | etot = -18.0588522293334 +566000 ekin = 2.31863979249599 | erot = 2.17936618392302 | epot = -22.753817383677 | etot = -18.255811407258 +567000 ekin = 1.93243531435252 | erot = 2.8201914219892 | epot = -22.7091974553673 | etot = -17.9565707190256 +568000 ekin = 2.20145087944368 | erot = 2.21735208955968 | epot = -22.7289431019428 | etot = -18.3101401329394 +569000 ekin = 2.47195478734592 | erot = 2.65975337798175 | epot = -22.6704691958401 | etot = -17.5387610305124 +570000 ekin = 2.43702231300343 | erot = 1.88676767986218 | epot = -22.6634145438588 | etot = -18.3396245509932 +571000 ekin = 2.89036429172333 | erot = 2.95615513706037 | epot = -22.6566784173206 | etot = -16.8101589885369 +572000 ekin = 1.93616423502164 | erot = 3.77280866215609 | epot = -22.6161904936583 | etot = -16.9072175964806 +573000 ekin = 2.40449703945409 | erot = 2.31309419006005 | epot = -22.592333216152 | etot = -17.8747419866379 +574000 ekin = 1.69163306749095 | erot = 2.32935369197413 | epot = -22.6465956635078 | etot = -18.6256089040427 +575000 ekin = 1.84139068594293 | erot = 1.86447317795677 | epot = -22.7237799324543 | etot = -19.0179160685546 +576000 ekin = 3.22131124370819 | erot = 2.95816228283025 | epot = -22.6715615977237 | etot = -16.4920880711853 +577000 ekin = 2.86651980816624 | erot = 2.88003300402859 | epot = -22.6040632784101 | etot = -16.8575104662152 +578000 ekin = 2.38036632496091 | erot = 2.76701770395377 | epot = -22.3994142750986 | etot = -17.2520302461839 +579000 ekin = 2.40092915325622 | erot = 1.9941192489901 | epot = -22.2419585433873 | etot = -17.846910141141 +580000 ekin = 2.62012657675686 | erot = 1.97778552777916 | epot = -22.0959374453144 | etot = -17.4980253407783 +581000 ekin = 2.04604501901225 | erot = 3.02029740769394 | epot = -21.969203567202 | etot = -16.9028611404958 +582000 ekin = 2.17538959702762 | erot = 3.10891247706868 | epot = -21.8431272977465 | etot = -16.5588252236502 +583000 ekin = 2.1277994052252 | erot = 2.71423548986473 | epot = -21.8070587526078 | etot = -16.9650238575179 +584000 ekin = 2.99172160795183 | erot = 2.61848378659144 | epot = -21.79936869936 | etot = -16.1891633048167 +585000 ekin = 2.41567815843635 | erot = 2.49971455295247 | epot = -21.7559519530568 | etot = -16.840559241668 +586000 ekin = 3.5784340003808 | erot = 1.99027982649426 | epot = -21.7770294519877 | etot = -16.2083156251126 +587000 ekin = 3.53538631245293 | erot = 1.96660128703793 | epot = -21.754918588089 | etot = -16.2529309885981 +588000 ekin = 2.80370665446806 | erot = 1.58935491344442 | epot = -21.7265541827784 | etot = -17.3334926148659 +589000 ekin = 2.31177964330664 | erot = 2.19607744710081 | epot = -21.7746975125222 | etot = -17.2668404221147 +590000 ekin = 2.5714466329988 | erot = 1.71442868035276 | epot = -21.7777302960456 | etot = -17.491854982694 +591000 ekin = 1.90022629380971 | erot = 3.80795912333789 | epot = -21.8668982157977 | etot = -16.1587127986501 +592000 ekin = 2.10279882895952 | erot = 2.85583901759444 | epot = -21.9108757117546 | etot = -16.9522378652007 +593000 ekin = 1.66307844177278 | erot = 2.45945798543616 | epot = -21.9477120734663 | etot = -17.8251756462574 +594000 ekin = 1.85147702439684 | erot = 2.37601059124117 | epot = -22.0726279896574 | etot = -17.8451403740194 +595000 ekin = 1.62809593102861 | erot = 2.1376140673132 | epot = -22.2629667751952 | etot = -18.4972567768534 +596000 ekin = 1.85098827042652 | erot = 1.55279926082377 | epot = -22.3598865590345 | etot = -18.9560990277842 +597000 ekin = 2.21895198056269 | erot = 2.31253848766694 | epot = -22.4199578312546 | etot = -17.8884673630249 +598000 ekin = 1.87160565114506 | erot = 3.0277507704973 | epot = -22.4911453410919 | etot = -17.5917889194496 +599000 ekin = 2.84158802287444 | erot = 2.1920185610572 | epot = -22.5193833279106 | etot = -17.4857767439789 +600000 ekin = 2.63818657196383 | erot = 2.13278760870029 | epot = -22.4344536662284 | etot = -17.6634794855643 +601000 ekin = 2.95993107274926 | erot = 3.20885509956692 | epot = -22.3072696496284 | etot = -16.1384834773122 +602000 ekin = 2.94299398558342 | erot = 2.68013224377472 | epot = -22.2188520758353 | etot = -16.5957258464772 +603000 ekin = 2.59660369946999 | erot = 2.70989416331592 | epot = -22.1609733489959 | etot = -16.85447548621 +604000 ekin = 1.79240933557438 | erot = 2.1163931677418 | epot = -22.191830604205 | etot = -18.2830281008888 +605000 ekin = 1.83069958852698 | erot = 2.27958589555072 | epot = -22.223893707794 | etot = -18.1136082237163 +606000 ekin = 2.33186424204054 | erot = 2.19630763210353 | epot = -22.1677269529972 | etot = -17.6395550788531 +607000 ekin = 2.71182931402141 | erot = 2.97109858003922 | epot = -22.1521845558164 | etot = -16.4692566617558 +608000 ekin = 2.41997749037237 | erot = 2.41608876723459 | epot = -22.1090787304487 | etot = -17.2730124728417 +609000 ekin = 1.88827272588068 | erot = 2.63293672960969 | epot = -21.998471393382 | etot = -17.4772619378917 +610000 ekin = 3.00352553825308 | erot = 2.17715232945663 | epot = -21.921125149498 | etot = -16.7404472817883 +611000 ekin = 2.45802371980552 | erot = 2.74758446810105 | epot = -21.9175611897393 | etot = -16.7119530018327 +612000 ekin = 2.52205492882348 | erot = 2.13390999483971 | epot = -21.952922358004 | etot = -17.2969574343408 +613000 ekin = 3.0366403087624 | erot = 2.11840093313595 | epot = -22.0002186117394 | etot = -16.8451773698411 +614000 ekin = 2.28547905389303 | erot = 3.00549626246339 | epot = -22.0746950370029 | etot = -16.7837197206465 +615000 ekin = 1.68496895203681 | erot = 2.6238974067784 | epot = -22.0312524650619 | etot = -17.7223861062467 +616000 ekin = 1.93869933628639 | erot = 2.84243572789263 | epot = -22.0598022720905 | etot = -17.2786672079115 +617000 ekin = 2.16688154116712 | erot = 2.51660309412659 | epot = -22.0580971291184 | etot = -17.3746124938247 +618000 ekin = 3.09921969264655 | erot = 2.74549226450141 | epot = -22.0155339259629 | etot = -16.1708219688149 +619000 ekin = 3.43177694169698 | erot = 2.12198343059748 | epot = -21.986089674814 | etot = -16.4323293025195 +620000 ekin = 4.28772375093259 | erot = 2.22706390062221 | epot = -21.9590250230057 | etot = -15.4442373714509 +621000 ekin = 3.0817377949309 | erot = 2.5715302712226 | epot = -21.9009729000649 | etot = -16.2477048339114 +622000 ekin = 2.73165859080048 | erot = 2.62811367428178 | epot = -21.8396158670716 | etot = -16.4798436019893 +623000 ekin = 2.85443766883212 | erot = 2.89934248449797 | epot = -21.6835451183467 | etot = -15.9297649650166 +624000 ekin = 2.03264036935949 | erot = 3.41736745424461 | epot = -21.5163207310271 | etot = -16.066312907423 +625000 ekin = 2.93853121772536 | erot = 2.67773115439888 | epot = -21.3838363274969 | etot = -15.7675739553726 +626000 ekin = 2.62777924734508 | erot = 2.18162282576041 | epot = -21.3730333234904 | etot = -16.5636312503849 +627000 ekin = 2.31990667522995 | erot = 2.39482401666938 | epot = -21.4354987061654 | etot = -16.7207680142661 +628000 ekin = 2.22203953187498 | erot = 2.76412791129531 | epot = -21.5952632825804 | etot = -16.6090958394101 +629000 ekin = 2.21775645889425 | erot = 1.98065436363089 | epot = -21.7562971185524 | etot = -17.5578862960273 +630000 ekin = 2.47359866092386 | erot = 2.13925319586019 | epot = -21.7758191809316 | etot = -17.1629673241476 +631000 ekin = 2.05051856532003 | erot = 1.79291928253663 | epot = -21.7853759251476 | etot = -17.9419380772909 +632000 ekin = 1.64850143430096 | erot = 3.28395498862858 | epot = -21.8317536045469 | etot = -16.8992971816173 +633000 ekin = 2.35005689695082 | erot = 2.3390788040001 | epot = -21.9523909247055 | etot = -17.2632552237546 +634000 ekin = 2.35693540441333 | erot = 2.46483135146881 | epot = -22.0188246134313 | etot = -17.1970578575491 +635000 ekin = 1.98898390231468 | erot = 3.3707265296603 | epot = -22.0674825033302 | etot = -16.7077720713553 +636000 ekin = 2.50980012291046 | erot = 2.48689559173921 | epot = -22.0698487955046 | etot = -17.073153080855 +637000 ekin = 2.77498878878958 | erot = 2.80713853773056 | epot = -21.9907400151913 | etot = -16.4086126886711 +638000 ekin = 2.43806293105884 | erot = 2.79004417520011 | epot = -22.0575076323657 | etot = -16.8294005261068 +639000 ekin = 1.88083948877533 | erot = 2.09676394462429 | epot = -22.048310763883 | etot = -18.0707073304834 +640000 ekin = 2.08188388766029 | erot = 3.35897660071801 | epot = -21.9960574959824 | etot = -16.5551970076041 +641000 ekin = 2.09182696029806 | erot = 2.24096762672331 | epot = -22.0953763111483 | etot = -17.7625817241269 +642000 ekin = 2.29622874060124 | erot = 2.6949832870016 | epot = -22.151409557085 | etot = -17.1601975294822 +643000 ekin = 2.73569648066616 | erot = 2.20073493313118 | epot = -22.0949564882595 | etot = -17.1585250744621 +644000 ekin = 2.8774767032651 | erot = 3.41751476954418 | epot = -22.1298161092011 | etot = -15.8348246363918 +645000 ekin = 2.4290925856966 | erot = 2.10618409243776 | epot = -22.0667334414767 | etot = -17.5314567633423 +646000 ekin = 2.69467422761642 | erot = 1.80008229703286 | epot = -21.8974158987303 | etot = -17.402659374081 +647000 ekin = 2.50876501618975 | erot = 2.02696268329777 | epot = -21.7872910341098 | etot = -17.2515633346223 +648000 ekin = 2.30426131969587 | erot = 1.6458501532655 | epot = -21.8921456933826 | etot = -17.9420342204213 +649000 ekin = 2.59259139367702 | erot = 1.74799625276216 | epot = -22.0338111702567 | etot = -17.6932235238175 +650000 ekin = 2.70418822875775 | erot = 2.18747773876972 | epot = -22.1379356884042 | etot = -17.2462697208768 +651000 ekin = 2.13264787236381 | erot = 3.27713220231 | epot = -22.2140357553834 | etot = -16.8042556807096 +652000 ekin = 2.3441787788075 | erot = 2.31061064519192 | epot = -22.2512463247192 | etot = -17.5964569007197 +653000 ekin = 2.0783895005922 | erot = 2.15412898001082 | epot = -22.2780657745064 | etot = -18.0455472939034 +654000 ekin = 2.30897991961162 | erot = 1.85124051868153 | epot = -22.3104418685982 | etot = -18.150221430305 +655000 ekin = 2.12106061544383 | erot = 1.78500189152084 | epot = -22.2852988882964 | etot = -18.3792363813318 +656000 ekin = 2.4735695444961 | erot = 2.3420013127236 | epot = -22.2660003992253 | etot = -17.4504295420056 +657000 ekin = 2.49468968638545 | erot = 2.86409627910532 | epot = -22.2925124601966 | etot = -16.9337264947059 +658000 ekin = 2.49656210866705 | erot = 2.87057420343463 | epot = -22.2700281258802 | etot = -16.9028918137786 +659000 ekin = 3.4002230119036 | erot = 2.78079262685479 | epot = -22.1392014132181 | etot = -15.9581857744598 +660000 ekin = 2.71468183951524 | erot = 2.00084154317764 | epot = -22.0088760160501 | etot = -17.2933526333572 +661000 ekin = 2.22564214621743 | erot = 2.53966313147986 | epot = -21.8739603827229 | etot = -17.1086551050257 +662000 ekin = 2.02829181839209 | erot = 2.53975139691216 | epot = -21.8209028819505 | etot = -17.2528596666463 +663000 ekin = 2.23525378228906 | erot = 2.31366678132105 | epot = -21.7767349910666 | etot = -17.2278144274565 +664000 ekin = 2.34360790891041 | erot = 1.86434304281456 | epot = -21.6752271215873 | etot = -17.4672761698624 +665000 ekin = 2.6131782266455 | erot = 2.2942197715156 | epot = -21.6042046109401 | etot = -16.696806612779 +666000 ekin = 1.62393527088755 | erot = 2.31134155882296 | epot = -21.5004119311113 | etot = -17.5651351014008 +667000 ekin = 1.67276637494452 | erot = 2.8234547562148 | epot = -21.4092484100762 | etot = -16.9130272789169 +668000 ekin = 2.49690543622955 | erot = 3.27659348221062 | epot = -21.2758920536656 | etot = -15.5023931352255 +669000 ekin = 1.62806554113038 | erot = 2.65931770046313 | epot = -21.2000245357891 | etot = -16.9126412941955 +670000 ekin = 2.23977376187302 | erot = 2.6095972175341 | epot = -21.1325862484852 | etot = -16.2832152690781 +671000 ekin = 2.28188801168356 | erot = 2.16305917244004 | epot = -21.0881674881013 | etot = -16.6432203039777 +672000 ekin = 1.98109020838353 | erot = 1.6545553737063 | epot = -21.0064866117102 | etot = -17.3708410296204 +673000 ekin = 1.94244230895293 | erot = 2.07625571526623 | epot = -20.9829498347911 | etot = -16.964251810572 +674000 ekin = 2.13730353222164 | erot = 2.16737069376511 | epot = -21.0214974795938 | etot = -16.716823253607 +675000 ekin = 2.0738264400087 | erot = 2.48606196350775 | epot = -21.0590224845651 | etot = -16.4991340810486 +676000 ekin = 2.45892166960283 | erot = 2.79866228976047 | epot = -21.091647649138 | etot = -15.8340636897747 +677000 ekin = 2.20625727487218 | erot = 2.63108770232727 | epot = -21.1176354388896 | etot = -16.2802904616901 +678000 ekin = 2.15213590782194 | erot = 2.79904006113487 | epot = -21.0140734470396 | etot = -16.0628974780828 +679000 ekin = 2.18343356480304 | erot = 2.18490396550911 | epot = -20.9181838430532 | etot = -16.549846312741 +680000 ekin = 2.10821203830737 | erot = 2.68505727915271 | epot = -20.9461225832237 | etot = -16.1528532657636 +681000 ekin = 2.19096880009954 | erot = 1.84583521880628 | epot = -21.049747832921 | etot = -17.0129438140152 +682000 ekin = 3.05384884549289 | erot = 2.40296404987894 | epot = -21.0557501140049 | etot = -15.5989372186331 +683000 ekin = 2.86746710745163 | erot = 2.09710011404619 | epot = -21.0757665962385 | etot = -16.1111993747407 +684000 ekin = 1.99137037242252 | erot = 2.9957171615915 | epot = -21.113690638146 | etot = -16.126603104132 +685000 ekin = 1.5741328626647 | erot = 2.03056483786644 | epot = -21.1261282639781 | etot = -17.5214305634469 +686000 ekin = 2.37471898314499 | erot = 2.54238213977475 | epot = -21.1270745420036 | etot = -16.2099734190839 +687000 ekin = 1.90729058124661 | erot = 2.87801884923459 | epot = -21.1165743035804 | etot = -16.3312648730992 +688000 ekin = 2.62048299874671 | erot = 2.25003931366163 | epot = -21.0986223733053 | etot = -16.228100060897 +689000 ekin = 2.68144410783034 | erot = 2.65050786826928 | epot = -21.2128570731653 | etot = -15.8809050970657 +690000 ekin = 2.57020917801037 | erot = 2.48157927371166 | epot = -21.3777687615583 | etot = -16.3259803098363 +691000 ekin = 2.19847693909567 | erot = 2.52609380111695 | epot = -21.4850476477408 | etot = -16.7604769075282 +692000 ekin = 2.34330258125554 | erot = 3.25002655945746 | epot = -21.4986374232228 | etot = -15.9053082825098 +693000 ekin = 2.29392126490893 | erot = 3.00689891870992 | epot = -21.5194889284254 | etot = -16.2186687448065 +694000 ekin = 2.65812969336117 | erot = 2.58735606777937 | epot = -21.7321648892945 | etot = -16.4866791281539 +695000 ekin = 2.4316162204446 | erot = 1.19791474341253 | epot = -21.9242547697609 | etot = -18.2947238059037 +696000 ekin = 1.81693709897036 | erot = 1.47023542418153 | epot = -21.8934819532786 | etot = -18.6063094301267 +697000 ekin = 2.39493869239631 | erot = 2.11395689699314 | epot = -21.9285847092192 | etot = -17.4196891198297 +698000 ekin = 2.35958906151814 | erot = 1.92876427029827 | epot = -22.0159711481531 | etot = -17.7276178163367 +699000 ekin = 2.48368136666702 | erot = 2.56159396613047 | epot = -22.0103910104183 | etot = -16.9651156776208 +700000 ekin = 2.1450801922911 | erot = 2.29917908979014 | epot = -21.922109394496 | etot = -17.4778501124148 +701000 ekin = 2.1745638313557 | erot = 2.20111278634863 | epot = -21.8156387421437 | etot = -17.4399621244394 +702000 ekin = 1.56478756336654 | erot = 2.01119937519508 | epot = -21.7778672436792 | etot = -18.2018803051176 +703000 ekin = 2.06132778292139 | erot = 2.17314611223241 | epot = -21.7930054701539 | etot = -17.5585315750001 +704000 ekin = 2.81983493340982 | erot = 1.94305987211435 | epot = -21.8114535861206 | etot = -17.0485587805964 +705000 ekin = 2.82055978010065 | erot = 2.18251946343581 | epot = -21.766252843205 | etot = -16.7631735996685 +706000 ekin = 1.98110988281637 | erot = 2.32695112193058 | epot = -21.78040819482 | etot = -17.4723471900731 +707000 ekin = 1.91160206821925 | erot = 2.05897248195774 | epot = -21.833053672666 | etot = -17.862479122489 +708000 ekin = 2.49797260430835 | erot = 2.18514664814829 | epot = -21.8432772467022 | etot = -17.1601579942456 +709000 ekin = 2.86869907833219 | erot = 2.56795355151628 | epot = -21.8927607091555 | etot = -16.456108079307 +710000 ekin = 2.19600917748735 | erot = 2.26596247481176 | epot = -21.8688086872618 | etot = -17.4068370349627 +711000 ekin = 2.34017154985874 | erot = 1.44618662245857 | epot = -21.9060063017349 | etot = -18.1196481294176 +712000 ekin = 2.571626566146 | erot = 2.28694259963336 | epot = -22.0214699153591 | etot = -17.1629007495797 +713000 ekin = 1.98520968446438 | erot = 2.33486849904896 | epot = -22.1149578958933 | etot = -17.7948797123799 +714000 ekin = 2.59962138344223 | erot = 2.10724318046303 | epot = -22.1786558411969 | etot = -17.4717912772916 +715000 ekin = 2.4195410390622 | erot = 3.74883662346075 | epot = -22.1475942949397 | etot = -15.9792166324167 +716000 ekin = 2.84279313896907 | erot = 2.86022834631577 | epot = -22.0565535101519 | etot = -16.3535320248671 +717000 ekin = 3.44629592734909 | erot = 3.22665808286196 | epot = -21.9609198250287 | etot = -15.2879658148176 +718000 ekin = 3.10244803746594 | erot = 3.95040927490044 | epot = -21.8593081248118 | etot = -14.8064508124454 +719000 ekin = 2.37775253377205 | erot = 2.95612290233182 | epot = -21.8454876437379 | etot = -16.511612207634 +720000 ekin = 2.21232762300396 | erot = 3.13525351489473 | epot = -21.8232438423991 | etot = -16.4756627045004 +721000 ekin = 1.69400550933915 | erot = 2.23173955948197 | epot = -21.7326772937498 | etot = -17.8069322249286 +722000 ekin = 1.90042078179571 | erot = 2.80431814967802 | epot = -21.7394766818033 | etot = -17.0347377503296 +723000 ekin = 2.36468467929204 | erot = 2.56344225093691 | epot = -21.6720290892733 | etot = -16.7439021590444 +724000 ekin = 1.73517505640396 | erot = 2.45263100900798 | epot = -21.6468054707964 | etot = -17.4589994053844 +725000 ekin = 2.29142999435738 | erot = 2.94537439813943 | epot = -21.7063452187228 | etot = -16.4695408262259 +726000 ekin = 1.63432825555556 | erot = 2.30396244675118 | epot = -21.7456114234691 | etot = -17.8073207211624 +727000 ekin = 2.48133238220639 | erot = 3.20400739682796 | epot = -21.7806560741677 | etot = -16.0953162951334 +728000 ekin = 2.22757813298303 | erot = 2.16464177499475 | epot = -21.7790073705306 | etot = -17.3867874625529 +729000 ekin = 1.89754664123238 | erot = 1.65708384447828 | epot = -21.818793017262 | etot = -18.2641625315513 +730000 ekin = 1.81104622151894 | erot = 2.15772480190845 | epot = -21.8166979693399 | etot = -17.8479269459125 +731000 ekin = 2.20035848812534 | erot = 2.984094437949 | epot = -21.7770198662085 | etot = -16.5925669401341 +732000 ekin = 2.43533262071618 | erot = 2.2714682081237 | epot = -21.6795793034593 | etot = -16.9727784746194 +733000 ekin = 3.07400414774412 | erot = 2.56794551470528 | epot = -21.7282232978635 | etot = -16.0862736354141 +734000 ekin = 2.38495425977383 | erot = 2.02723577856807 | epot = -21.7862523639798 | etot = -17.3740623256379 +735000 ekin = 2.14308578867868 | erot = 1.55617115431814 | epot = -21.8355194712534 | etot = -18.1362625282566 +736000 ekin = 2.14719637814141 | erot = 3.43682718130883 | epot = -21.9432003809582 | etot = -16.359176821508 +737000 ekin = 1.74871923076117 | erot = 3.58265582775873 | epot = -21.961923642904 | etot = -16.6305485843841 +738000 ekin = 2.04024583543123 | erot = 2.50826561687817 | epot = -21.9946639190404 | etot = -17.446152466731 +739000 ekin = 1.85177899677126 | erot = 2.20064138018375 | epot = -22.0123052281368 | etot = -17.9598848511818 +740000 ekin = 2.83857272073312 | erot = 2.79134975714448 | epot = -22.0279140396377 | etot = -16.39799156176 +741000 ekin = 2.46635495152007 | erot = 2.9103294596823 | epot = -22.0794124202159 | etot = -16.7027280090136 +742000 ekin = 2.71465468895042 | erot = 3.27392339093581 | epot = -22.2079531631203 | etot = -16.2193750832341 +743000 ekin = 2.22475007867544 | erot = 3.21169489639582 | epot = -22.3366771138424 | etot = -16.9002321387711 +744000 ekin = 2.01249089419451 | erot = 3.77628990094158 | epot = -22.4195693816618 | etot = -16.6307885865257 +745000 ekin = 3.1550015757828 | erot = 2.315867165247 | epot = -22.4039856366928 | etot = -16.933116895663 +746000 ekin = 2.9760064146713 | erot = 2.63068823711827 | epot = -22.3618535919292 | etot = -16.7551589401397 +747000 ekin = 2.34106182302225 | erot = 2.04664398645464 | epot = -22.354695038859 | etot = -17.9669892293821 +748000 ekin = 2.37138666208783 | erot = 2.40542984904221 | epot = -22.3895155133383 | etot = -17.6126990022083 +749000 ekin = 2.06138370471239 | erot = 2.76626854206187 | epot = -22.3750763140021 | etot = -17.5474240672278 +750000 ekin = 1.64672066604894 | erot = 2.38347386235118 | epot = -22.4369940886927 | etot = -18.4067995602926 +751000 ekin = 1.78177119419735 | erot = 2.81833680350818 | epot = -22.5257071681888 | etot = -17.9255991704833 +752000 ekin = 1.34818171721257 | erot = 1.45846043808637 | epot = -22.6018348796366 | etot = -19.7951927243377 +753000 ekin = 1.87655795218726 | erot = 2.45353295142028 | epot = -22.5520612881159 | etot = -18.2219703845083 +754000 ekin = 1.74975840903648 | erot = 2.74283699647828 | epot = -22.4634749655138 | etot = -17.9708795599991 +755000 ekin = 2.42034607898545 | erot = 2.41190491839854 | epot = -22.3898060492349 | etot = -17.5575550518509 +756000 ekin = 1.85451473741877 | erot = 2.78171703843177 | epot = -22.3128363094556 | etot = -17.6766045336051 +757000 ekin = 1.97510746852342 | erot = 2.51748911462571 | epot = -22.1174762043225 | etot = -17.6248796211734 +758000 ekin = 1.22903408000892 | erot = 2.60716879638028 | epot = -21.9785553297124 | etot = -18.1423524533232 +759000 ekin = 2.21600197663295 | erot = 1.43977874856212 | epot = -22.1451816653321 | etot = -18.4894009401371 +760000 ekin = 2.68031518877979 | erot = 2.41730519207617 | epot = -22.2523665710424 | etot = -17.1547461901865 +761000 ekin = 2.17596592269854 | erot = 2.27182574078646 | epot = -22.3278934724238 | etot = -17.8801018089388 +762000 ekin = 2.18672258558963 | erot = 1.66841951917867 | epot = -22.3560817096941 | etot = -18.5009396049258 +763000 ekin = 2.45624456911328 | erot = 3.353199087397 | epot = -22.4226856635722 | etot = -16.6132420070619 +764000 ekin = 2.82991156680043 | erot = 2.78772749955354 | epot = -22.4168769890428 | etot = -16.7992379226888 +765000 ekin = 1.82695315748762 | erot = 2.76260899367527 | epot = -22.3180874182918 | etot = -17.7285252671289 +766000 ekin = 2.64718727066684 | erot = 2.30809984362825 | epot = -22.1747973384657 | etot = -17.2195102241706 +767000 ekin = 2.57546948652102 | erot = 2.85622460559127 | epot = -22.0792338208857 | etot = -16.6475397287734 +768000 ekin = 1.86461408985655 | erot = 2.77026783876655 | epot = -22.0997460179139 | etot = -17.4648640892908 +769000 ekin = 2.39719072886598 | erot = 2.30714111472591 | epot = -22.1774105238745 | etot = -17.4730786802827 +770000 ekin = 2.47072108127125 | erot = 3.23258521636165 | epot = -22.2814001434105 | etot = -16.5780938457776 +771000 ekin = 2.33036519398503 | erot = 2.29089498051982 | epot = -22.3195270405423 | etot = -17.6982668660374 +772000 ekin = 2.26183241289834 | erot = 3.00933524584073 | epot = -22.4177530473637 | etot = -17.1465853886246 +773000 ekin = 2.23430073882848 | erot = 1.82006063686398 | epot = -22.4857511691573 | etot = -18.4313897934648 +774000 ekin = 2.82253641499965 | erot = 2.20426049452907 | epot = -22.4768371725758 | etot = -17.4500402630471 +775000 ekin = 1.80826097265228 | erot = 1.8594330353803 | epot = -22.4067702410985 | etot = -18.7390762330659 +776000 ekin = 1.40036201749763 | erot = 3.15425759738852 | epot = -22.3648422416548 | etot = -17.8102226267687 +777000 ekin = 1.64191168277988 | erot = 2.80572311301618 | epot = -22.2758078856404 | etot = -17.8281730898443 +778000 ekin = 1.48568750761886 | erot = 2.23411617896699 | epot = -22.2807840878112 | etot = -18.5609804012253 +779000 ekin = 1.86180462326533 | erot = 1.89442532300483 | epot = -22.3101851282869 | etot = -18.5539551820167 +780000 ekin = 1.70083326144506 | erot = 2.31232836878966 | epot = -22.368088335214 | etot = -18.3549267049793 +781000 ekin = 2.10015890171884 | erot = 2.56021799860011 | epot = -22.4467515624801 | etot = -17.7863746621612 +782000 ekin = 2.56555999292579 | erot = 1.95862112685967 | epot = -22.3484071481452 | etot = -17.8242260283597 +783000 ekin = 2.16519753597492 | erot = 2.88346819560595 | epot = -22.2452576468217 | etot = -17.1965919152409 +784000 ekin = 2.82020985681265 | erot = 2.22817695283317 | epot = -22.2217547403593 | etot = -17.1733679307135 +785000 ekin = 3.11754466459225 | erot = 2.90955325829367 | epot = -22.2354545908828 | etot = -16.2083566679969 +786000 ekin = 2.79942218761003 | erot = 3.42875764975157 | epot = -22.250592498505 | etot = -16.0224126611434 +787000 ekin = 2.38458676493535 | erot = 3.01099796177293 | epot = -22.1654452152169 | etot = -16.7698604885087 +788000 ekin = 1.98626456977422 | erot = 2.00275328811937 | epot = -22.1112200648967 | etot = -18.1222022070031 +789000 ekin = 2.44233063979376 | erot = 2.28313889802901 | epot = -22.0447230803812 | etot = -17.3192535425585 +790000 ekin = 3.54880462493947 | erot = 2.80770271341156 | epot = -21.9679846446661 | etot = -15.6114773063151 +791000 ekin = 3.07908349792595 | erot = 2.4183569461896 | epot = -21.9560607901314 | etot = -16.4586203460158 +792000 ekin = 3.91821329297348 | erot = 1.97340936537895 | epot = -21.8852423103708 | etot = -15.9936196520184 +793000 ekin = 2.24372361561433 | erot = 2.58378808209984 | epot = -21.7746367758897 | etot = -16.9471250781755 +794000 ekin = 2.14759663301018 | erot = 2.45362282428674 | epot = -21.6057162069285 | etot = -17.0044967496316 +795000 ekin = 1.62843452575834 | erot = 2.41204885281414 | epot = -21.4428571758252 | etot = -17.4023737972527 +796000 ekin = 2.20611316383669 | erot = 2.13895899282881 | epot = -21.3315860267741 | etot = -16.9865138701086 +797000 ekin = 1.8301274808806 | erot = 1.99903093547351 | epot = -21.3391948873385 | etot = -17.5100364709844 +798000 ekin = 2.25726523935456 | erot = 2.51247281070767 | epot = -21.3769575532967 | etot = -16.6072195032345 +799000 ekin = 1.90933563327017 | erot = 2.87396619489344 | epot = -21.3621013619625 | etot = -16.5787995337988 +800000 ekin = 2.16791860235721 | erot = 2.34759279016547 | epot = -21.2767357657464 | etot = -16.7612243732237 +801000 ekin = 1.87657888051436 | erot = 1.64443435892708 | epot = -21.1205442749523 | etot = -17.5995310355109 +802000 ekin = 2.22680112501959 | erot = 2.21115076271302 | epot = -21.0075202165858 | etot = -16.5695683288532 +803000 ekin = 2.68720281674732 | erot = 1.9055828700456 | epot = -20.9783230569545 | etot = -16.3855373701615 +804000 ekin = 2.34742553306287 | erot = 2.89589931482196 | epot = -20.9208915085851 | etot = -15.6775666607002 +805000 ekin = 1.76090854918944 | erot = 2.71265295620197 | epot = -20.7896819578332 | etot = -16.3161204524417 +806000 ekin = 1.7462870636756 | erot = 2.0675335773069 | epot = -20.7361496593739 | etot = -16.9223290183914 +807000 ekin = 1.56796585063504 | erot = 1.70424554994442 | epot = -20.7915009374418 | etot = -17.5192895368624 +808000 ekin = 2.1089079867654 | erot = 2.39841171836652 | epot = -20.8718914314634 | etot = -16.3645717263314 +809000 ekin = 2.64205233751098 | erot = 1.51708231521757 | epot = -20.860658338686 | etot = -16.7015236859574 +810000 ekin = 3.09559784865049 | erot = 2.66400816236668 | epot = -20.7931361339113 | etot = -15.0335301228942 +811000 ekin = 3.04444079406036 | erot = 3.63356452868707 | epot = -20.8528361945454 | etot = -14.174830871798 +812000 ekin = 2.15160129632237 | erot = 2.79692069084717 | epot = -20.9401885998277 | etot = -15.9916666126582 +813000 ekin = 2.1866812847642 | erot = 3.17352337049868 | epot = -21.140046139319 | etot = -15.7798414840561 +814000 ekin = 1.72120340413861 | erot = 2.99586512288056 | epot = -21.2431304413524 | etot = -16.5260619143332 +815000 ekin = 2.15308486059066 | erot = 2.27039729778303 | epot = -21.2454651427287 | etot = -16.821982984355 +816000 ekin = 2.70853368688568 | erot = 1.52116799452424 | epot = -21.261293152511 | etot = -17.0315914711011 +817000 ekin = 2.58931303514761 | erot = 2.58517904286731 | epot = -21.3952446820623 | etot = -16.2207526040474 +818000 ekin = 2.27857909894085 | erot = 2.24637345033467 | epot = -21.4314613483393 | etot = -16.9065087990638 +819000 ekin = 2.10638790580901 | erot = 3.01120037058918 | epot = -21.4323015928675 | etot = -16.3147133164693 +820000 ekin = 2.45664566148736 | erot = 2.7075790370773 | epot = -21.3792192523262 | etot = -16.2149945537616 +821000 ekin = 2.56775447201567 | erot = 2.5492984098592 | epot = -21.3164894306539 | etot = -16.199436548779 +822000 ekin = 3.57289533285904 | erot = 2.21052116492673 | epot = -21.2854519181088 | etot = -15.502035420323 +823000 ekin = 3.55319917858674 | erot = 2.72446531740647 | epot = -21.2720447371835 | etot = -14.9943802411903 +824000 ekin = 4.11549879731445 | erot = 3.29143140978184 | epot = -21.2030896509282 | etot = -13.7961594438319 +825000 ekin = 2.91512457403517 | erot = 3.47068683775168 | epot = -21.0609871292213 | etot = -14.6751757174345 +826000 ekin = 1.7163898925254 | erot = 1.97834164539342 | epot = -20.8767355772593 | etot = -17.1820040393405 +827000 ekin = 1.87677701795696 | erot = 2.56463384104522 | epot = -20.7854029227346 | etot = -16.3439920637325 +828000 ekin = 2.38062360557162 | erot = 2.54648236886784 | epot = -20.7050759849485 | etot = -15.7779700105091 +829000 ekin = 2.23108302894327 | erot = 1.78470720624501 | epot = -20.6073113475481 | etot = -16.5915211123598 +830000 ekin = 2.54725147866706 | erot = 2.32441333820119 | epot = -20.4877024469931 | etot = -15.6160376301249 +831000 ekin = 2.68575093093387 | erot = 2.09843530086498 | epot = -20.3759551828171 | etot = -15.5917689510182 +832000 ekin = 2.59940424582709 | erot = 2.00750749806411 | epot = -20.1908446114452 | etot = -15.583932867554 +833000 ekin = 2.42127651950715 | erot = 2.60529540830756 | epot = -20.078944485857 | etot = -15.0523725580422 +834000 ekin = 2.84384893680911 | erot = 2.32747318035689 | epot = -20.0706360897591 | etot = -14.8993139725931 +835000 ekin = 2.7678557540129 | erot = 2.75945454275209 | epot = -20.196580890927 | etot = -14.669270594162 +836000 ekin = 2.53473695255286 | erot = 2.86392788167815 | epot = -20.358210381663 | etot = -14.9595455474319 +837000 ekin = 1.73656397849906 | erot = 1.97461102829179 | epot = -20.4142699072864 | etot = -16.7030949004955 +838000 ekin = 1.97190242589771 | erot = 2.78134736415134 | epot = -20.4306923978834 | etot = -15.6774426078343 +839000 ekin = 1.96899626495587 | erot = 2.72126775666989 | epot = -20.4229760480712 | etot = -15.7327120264454 +840000 ekin = 1.7171072647053 | erot = 2.97405496575738 | epot = -20.5310188981682 | etot = -15.8398566677055 +841000 ekin = 2.84263223284519 | erot = 2.84805882649256 | epot = -20.7029997187952 | etot = -15.0123086594574 +842000 ekin = 2.60852389795254 | erot = 2.84079273136912 | epot = -20.7559161264561 | etot = -15.3065994971344 +843000 ekin = 2.05482516428399 | erot = 2.60168054731321 | epot = -20.7398205878817 | etot = -16.0833148762845 +844000 ekin = 1.55484491564895 | erot = 1.93946122833937 | epot = -20.793873895268 | etot = -17.2995677512796 +845000 ekin = 2.34415562398594 | erot = 2.33054915402977 | epot = -20.9292293378503 | etot = -16.2545245598346 +846000 ekin = 2.10828138543307 | erot = 2.31084128804075 | epot = -21.0208568932193 | etot = -16.6017342197455 +847000 ekin = 2.49792342883821 | erot = 2.62762350266534 | epot = -20.9870443583388 | etot = -15.8614974268353 +848000 ekin = 2.16881569142256 | erot = 1.47414765167355 | epot = -21.0272780430065 | etot = -17.3843146999104 +849000 ekin = 2.02577069067687 | erot = 2.48073789957305 | epot = -21.0548829559118 | etot = -16.5483743656619 +850000 ekin = 2.56121323608232 | erot = 2.68216361525941 | epot = -21.0531120198317 | etot = -15.80973516849 +851000 ekin = 2.18318825014005 | erot = 2.93699487251027 | epot = -21.072057934595 | etot = -15.9518748119447 +852000 ekin = 2.47242228011125 | erot = 2.47093974244847 | epot = -21.1036036708141 | etot = -16.1602416482544 +853000 ekin = 2.39779726435527 | erot = 2.98937612414091 | epot = -21.0464025867825 | etot = -15.6592291982864 +854000 ekin = 2.33702117267764 | erot = 2.85284252822427 | epot = -20.9556796853364 | etot = -15.7658159844345 +855000 ekin = 2.34760752254692 | erot = 2.06775496176188 | epot = -20.9732459823191 | etot = -16.5578834980103 +856000 ekin = 2.50439922073455 | erot = 2.74747347867824 | epot = -20.8640767421381 | etot = -15.6122040427253 +857000 ekin = 2.54554426380173 | erot = 3.02043559253138 | epot = -20.7373381265487 | etot = -15.1713582702156 +858000 ekin = 3.06972052097933 | erot = 2.1533020939209 | epot = -20.6779613423402 | etot = -15.45493872744 +859000 ekin = 2.85296234704364 | erot = 2.24390648873861 | epot = -20.6722067614218 | etot = -15.5753379256396 +860000 ekin = 2.81550228271929 | erot = 1.51851082884538 | epot = -20.6725383213113 | etot = -16.3385252097467 +861000 ekin = 2.27514176030031 | erot = 2.84648353799519 | epot = -20.6420712292961 | etot = -15.5204459310006 +862000 ekin = 2.9987675929355 | erot = 1.87057008174782 | epot = -20.6660164836296 | etot = -15.7966788089463 +863000 ekin = 2.82347853622627 | erot = 1.77874439342615 | epot = -20.7576165207476 | etot = -16.1553935910952 +864000 ekin = 2.92188345840032 | erot = 2.64334274850666 | epot = -20.9261206064404 | etot = -15.3608943995334 +865000 ekin = 3.33407052864803 | erot = 2.25520565932836 | epot = -21.0515135151698 | etot = -15.4622373271934 +866000 ekin = 2.86068791662345 | erot = 3.16201991362392 | epot = -21.1397264169455 | etot = -15.1170185866981 +867000 ekin = 2.74707401666422 | erot = 3.06797998358081 | epot = -21.1320468209182 | etot = -15.3169928206732 +868000 ekin = 2.19562503546865 | erot = 2.22513352423332 | epot = -21.0678608919895 | etot = -16.6471023322876 +869000 ekin = 2.92239622436426 | erot = 2.5008962182639 | epot = -21.0133576609085 | etot = -15.5900652182804 +870000 ekin = 2.48942591106965 | erot = 2.13034723792471 | epot = -20.996084603173 | etot = -16.3763114541786 +871000 ekin = 2.19159342044105 | erot = 2.37819238438806 | epot = -20.874805817807 | etot = -16.3050200129778 +872000 ekin = 1.55149762269136 | erot = 2.09773965219071 | epot = -20.8507483226038 | etot = -17.2015110477217 +873000 ekin = 1.39031919518734 | erot = 2.27780516445362 | epot = -20.9245661591995 | etot = -17.2564417995585 +874000 ekin = 1.41307234618125 | erot = 2.76889585749685 | epot = -21.0893130528338 | etot = -16.9073448491557 +875000 ekin = 1.1903759815938 | erot = 2.71897418399016 | epot = -21.2265810734678 | etot = -17.3172309078839 +876000 ekin = 1.81153308354558 | erot = 2.98976206981359 | epot = -21.2471086207564 | etot = -16.4458134673973 +877000 ekin = 2.36285714663855 | erot = 2.036005929661 | epot = -21.3279144058001 | etot = -16.9290513295006 +878000 ekin = 2.12543608141368 | erot = 1.75442210002794 | epot = -21.3225487572348 | etot = -17.4426905757932 +879000 ekin = 2.27283239224876 | erot = 2.70186511894803 | epot = -21.3124243745064 | etot = -16.3377268633096 +880000 ekin = 2.68477293779859 | erot = 2.77341018951834 | epot = -21.3544902274222 | etot = -15.8963071001053 +881000 ekin = 2.87581138753759 | erot = 2.33631707903057 | epot = -21.330399862467 | etot = -16.1182713958988 +882000 ekin = 2.3286795198909 | erot = 2.16799605433164 | epot = -21.25964008372 | etot = -16.7629645094974 +883000 ekin = 2.36016075059912 | erot = 1.97853915282771 | epot = -21.0668204006881 | etot = -16.7281204972613 +884000 ekin = 2.52365942577107 | erot = 2.24976084040446 | epot = -20.9653280828805 | etot = -16.191907816705 +885000 ekin = 2.84734342605207 | erot = 2.26485201008783 | epot = -20.9652017220512 | etot = -15.8530062859113 +886000 ekin = 3.18250292594555 | erot = 1.73451408298307 | epot = -21.0018071240468 | etot = -16.0847901151182 +887000 ekin = 2.68810301741898 | erot = 2.50208813779432 | epot = -21.0684744202113 | etot = -15.878283264998 +888000 ekin = 2.15240565341107 | erot = 2.83219210215604 | epot = -21.1767699295518 | etot = -16.1921721739847 +889000 ekin = 2.16923637104046 | erot = 2.20209706465088 | epot = -21.1021053306932 | etot = -16.7307718950019 +890000 ekin = 1.7855023510616 | erot = 2.98359580087557 | epot = -21.1862135178402 | etot = -16.4171153659031 +891000 ekin = 1.64893562703222 | erot = 2.27727861261825 | epot = -21.3185718288916 | etot = -17.3923575892411 +892000 ekin = 1.96573403811713 | erot = 2.36272783048894 | epot = -21.459073017988 | etot = -17.1306111493819 +893000 ekin = 1.79366158034469 | erot = 1.8414245936827 | epot = -21.5466572595161 | etot = -17.9115710854887 +894000 ekin = 2.81388625610773 | erot = 2.80751276121754 | epot = -21.653645549411 | etot = -16.0322465320857 +895000 ekin = 2.00720208466152 | erot = 2.75365533683677 | epot = -21.7495268499499 | etot = -16.9886694284516 +896000 ekin = 1.6504129469732 | erot = 2.56279209882525 | epot = -21.8921291347682 | etot = -17.6789240889697 +897000 ekin = 1.78028626356388 | erot = 2.35359760186793 | epot = -22.0277295687316 | etot = -17.8938457032998 +898000 ekin = 1.85084740655105 | erot = 2.39311858936893 | epot = -22.0484278013109 | etot = -17.804461805391 +899000 ekin = 1.66159541585127 | erot = 3.04237586636532 | epot = -21.9567167335553 | etot = -17.2527454513387 +900000 ekin = 2.15147578839776 | erot = 2.62380976965387 | epot = -21.9142539059027 | etot = -17.1389683478511 +901000 ekin = 2.41284637562283 | erot = 2.69705294858772 | epot = -21.9824283113928 | etot = -16.8725289871823 +902000 ekin = 2.57612159273654 | erot = 2.40607700278042 | epot = -21.9951115024172 | etot = -17.0129129069002 +903000 ekin = 2.40399270595578 | erot = 2.40563977691886 | epot = -22.0217108129385 | etot = -17.2120783300639 +904000 ekin = 1.99424328949364 | erot = 3.12247316074079 | epot = -22.0941051678023 | etot = -16.9773887175679 +905000 ekin = 2.45187750521127 | erot = 2.11892854013094 | epot = -22.0607781456761 | etot = -17.4899721003339 +906000 ekin = 2.69425177422441 | erot = 1.66991173750643 | epot = -22.0544281667485 | etot = -17.6902646550177 +907000 ekin = 2.57312994796075 | erot = 2.16897016056236 | epot = -22.0362779601713 | etot = -17.2941778516482 +908000 ekin = 2.96409406517859 | erot = 2.4024711800449 | epot = -22.0175634304182 | etot = -16.6509981851947 +909000 ekin = 3.12776536145526 | erot = 2.11994277048498 | epot = -22.0594136296836 | etot = -16.8117054977433 +910000 ekin = 2.92235459450191 | erot = 3.50321314826196 | epot = -22.1261319680945 | etot = -15.7005642253306 +911000 ekin = 1.85367265839013 | erot = 2.7340677155879 | epot = -22.1669720947937 | etot = -17.5792317208157 +912000 ekin = 2.6441002333698 | erot = 1.86322369928707 | epot = -22.1988213519214 | etot = -17.6914974192646 +913000 ekin = 2.46819903214737 | erot = 2.03086240531084 | epot = -22.3188294931139 | etot = -17.8197680556557 +914000 ekin = 2.0189364132938 | erot = 2.94279285834543 | epot = -22.3498562089308 | etot = -17.3881269372916 +915000 ekin = 2.82747738433327 | erot = 2.11633807308138 | epot = -22.3626846124428 | etot = -17.4188691550282 +916000 ekin = 2.54297245214782 | erot = 3.23310309863579 | epot = -22.4639551563544 | etot = -16.6878796055708 +917000 ekin = 2.317284459617 | erot = 2.24259984965456 | epot = -22.4622375561737 | etot = -17.9023532469021 +918000 ekin = 2.08741226822699 | erot = 2.05691148612588 | epot = -22.3736961837371 | etot = -18.2293724293842 +919000 ekin = 2.60375298745589 | erot = 2.38992198070848 | epot = -22.381600437649 | etot = -17.3879254694846 +920000 ekin = 3.21906968424263 | erot = 2.75034755110955 | epot = -22.4644247832706 | etot = -16.4950075479185 +921000 ekin = 2.67870624565115 | erot = 1.98396423697626 | epot = -22.5250790361652 | etot = -17.8624085535378 +922000 ekin = 1.43278887121421 | erot = 1.5212533647767 | epot = -22.5927230801778 | etot = -19.6386808441869 +923000 ekin = 1.69060624417004 | erot = 1.88306141910809 | epot = -22.6640058777009 | etot = -19.0903382144228 +924000 ekin = 2.14344220825837 | erot = 1.52268950055615 | epot = -22.6406273602344 | etot = -18.9744956514199 +925000 ekin = 2.26099137202492 | erot = 1.33050593263702 | epot = -22.5231436368656 | etot = -18.9316463322036 +926000 ekin = 2.00910763305932 | erot = 2.07375747532886 | epot = -22.4432067940419 | etot = -18.3603416856537 +927000 ekin = 2.53244780866363 | erot = 1.99782770480987 | epot = -22.5729932869624 | etot = -18.0427177734889 +928000 ekin = 2.57222338912656 | erot = 2.50502398255852 | epot = -22.7398443943546 | etot = -17.6625970226695 +929000 ekin = 2.6604125156482 | erot = 1.82856993040844 | epot = -22.7887212302343 | etot = -18.2997387841776 +930000 ekin = 2.41305450735431 | erot = 2.00588068310628 | epot = -22.8018421191433 | etot = -18.3829069286827 +931000 ekin = 3.02564328504603 | erot = 2.11587474765859 | epot = -22.7554011904621 | etot = -17.6138831577575 +932000 ekin = 2.345493847807 | erot = 1.88252953078422 | epot = -22.8017329710419 | etot = -18.5737095924506 +933000 ekin = 2.1694502869689 | erot = 2.85662500627744 | epot = -22.8226969360083 | etot = -17.796621642762 +934000 ekin = 2.17146721978253 | erot = 2.11951749144879 | epot = -22.863822849274 | etot = -18.5728381380427 +935000 ekin = 2.34458616912959 | erot = 2.23416576036772 | epot = -22.8574077017674 | etot = -18.2786557722701 +936000 ekin = 2.28175701976408 | erot = 2.53013652057632 | epot = -22.9767476232764 | etot = -18.164854082936 +937000 ekin = 2.30615675948239 | erot = 2.82847988543263 | epot = -23.0701138758201 | etot = -17.9354772309051 +938000 ekin = 2.44231188769576 | erot = 2.0074347584303 | epot = -23.1347662810948 | etot = -18.6850196349687 +939000 ekin = 2.97733385945386 | erot = 2.10203628017719 | epot = -23.1190097237646 | etot = -18.0396395841336 +940000 ekin = 3.7421677147709 | erot = 2.68152697601896 | epot = -23.0475806158046 | etot = -16.6238859250147 +941000 ekin = 3.11295236744588 | erot = 2.28688684379554 | epot = -22.9429748609955 | etot = -17.5431356497541 +942000 ekin = 3.46623937507365 | erot = 1.87520710821393 | epot = -22.9025531718167 | etot = -17.5611066885292 +943000 ekin = 3.79173660111055 | erot = 2.70947594186532 | epot = -22.8673682470227 | etot = -16.3661557040469 +944000 ekin = 2.65981718352589 | erot = 2.74921677045581 | epot = -22.8292657284419 | etot = -17.4202317744602 +945000 ekin = 2.54666185018866 | erot = 2.02257137114126 | epot = -22.723461570169 | etot = -18.154228348839 +946000 ekin = 2.4639439434652 | erot = 1.67047296565225 | epot = -22.5521488157529 | etot = -18.4177319066355 +947000 ekin = 2.40802147360554 | erot = 1.99436728079209 | epot = -22.4558507483505 | etot = -18.0534619939529 +948000 ekin = 3.53638943439814 | erot = 2.58008822568542 | epot = -22.320526737886 | etot = -16.2040490778025 +949000 ekin = 2.98836642878581 | erot = 2.43483192716865 | epot = -22.1062186298424 | etot = -16.6830202738879 +950000 ekin = 1.8506029036585 | erot = 3.01144415000371 | epot = -21.9461665434677 | etot = -17.0841194898055 +951000 ekin = 2.24126333899115 | erot = 2.360964782598 | epot = -21.903362150983 | etot = -17.3011340293938 +952000 ekin = 2.17635665089897 | erot = 1.66171020386367 | epot = -21.8837115918785 | etot = -18.0456447371159 +953000 ekin = 2.32438986511484 | erot = 1.96772774373572 | epot = -21.8620448131731 | etot = -17.5699272043226 +954000 ekin = 1.49063234940533 | erot = 3.34928565739799 | epot = -21.7945452107542 | etot = -16.9546272039509 +955000 ekin = 1.88418951039555 | erot = 2.69014814861619 | epot = -21.7200686498238 | etot = -17.1457309908121 +956000 ekin = 1.69291601426871 | erot = 2.1645662569751 | epot = -21.67000557149 | etot = -17.8125233002462 +957000 ekin = 1.73501465937615 | erot = 1.64299266035092 | epot = -21.6537546166965 | etot = -18.2757472969694 +958000 ekin = 1.60433119962989 | erot = 2.19178936617743 | epot = -21.6456701616229 | etot = -17.8495495958156 +959000 ekin = 2.59325237116392 | erot = 2.48228488776355 | epot = -21.6578286055141 | etot = -16.5822913465866 +960000 ekin = 2.55452313966818 | erot = 2.05772019404723 | epot = -21.6609487080123 | etot = -17.0487053742969 +961000 ekin = 2.2782724554851 | erot = 2.17961583407472 | epot = -21.6530067200073 | etot = -17.1951184304475 +962000 ekin = 1.6603646541701 | erot = 3.50991264012086 | epot = -21.6636215038227 | etot = -16.4933442095318 +963000 ekin = 1.98983107474213 | erot = 1.50487996807377 | epot = -21.607445249844 | etot = -18.1127342070281 +964000 ekin = 2.1801653377091 | erot = 2.29029841094579 | epot = -21.5573031984776 | etot = -17.0868394498227 +965000 ekin = 2.10786877123582 | erot = 2.32216595776003 | epot = -21.5484811250514 | etot = -17.1184463960556 +966000 ekin = 3.14104688246034 | erot = 3.41837947669167 | epot = -21.5824220489405 | etot = -15.0229956897885 +967000 ekin = 3.05692240987348 | erot = 2.17321453760644 | epot = -21.5249732131507 | etot = -16.2948362656708 +968000 ekin = 2.05076027636617 | erot = 2.141245653077 | epot = -21.4468841606018 | etot = -17.2548782311586 +969000 ekin = 2.21533565656662 | erot = 2.21730696558968 | epot = -21.3811315205225 | etot = -16.9484888983662 +970000 ekin = 2.44655838306382 | erot = 2.63914635686249 | epot = -21.3181700854761 | etot = -16.2324653455498 +971000 ekin = 2.47235597423318 | erot = 2.68612281916571 | epot = -21.3025617859469 | etot = -16.1440829925481 +972000 ekin = 3.18960516897918 | erot = 2.4589698172248 | epot = -21.2512287640521 | etot = -15.6026537778481 +973000 ekin = 3.35448615918215 | erot = 2.61012714046349 | epot = -21.181846043468 | etot = -15.2172327438223 +974000 ekin = 2.7109696336397 | erot = 2.1297885006349 | epot = -21.0805156487717 | etot = -16.2397575144971 +975000 ekin = 1.81281242624849 | erot = 2.07588193669119 | epot = -20.9951812472117 | etot = -17.106486884272 +976000 ekin = 2.37607937449446 | erot = 1.37987096361839 | epot = -20.8918377653923 | etot = -17.1358874272794 +977000 ekin = 2.85561145367248 | erot = 3.03617871388547 | epot = -21.0084630734088 | etot = -15.1166729058509 +978000 ekin = 3.13898187042855 | erot = 3.01123432026038 | epot = -21.0722585106273 | etot = -14.9220423199384 +979000 ekin = 3.64209617929686 | erot = 2.4613128172747 | epot = -20.9585875203481 | etot = -14.8551785237765 +980000 ekin = 3.43702129901554 | erot = 3.27336305014796 | epot = -20.899855999005 | etot = -14.1894716498415 +981000 ekin = 2.95818777403214 | erot = 2.46809133944498 | epot = -20.986328819352 | etot = -15.5600497058749 +982000 ekin = 2.05833121455625 | erot = 2.23576836357638 | epot = -21.0416114809553 | etot = -16.7475119028227 +983000 ekin = 2.55525912528627 | erot = 1.97278253435511 | epot = -21.0429704338791 | etot = -16.5149287742377 +984000 ekin = 2.32118186028681 | erot = 2.58283774029526 | epot = -21.0821921217354 | etot = -16.1781725211533 +985000 ekin = 2.30313916872571 | erot = 3.01566259403689 | epot = -21.1725352249725 | etot = -15.8537334622099 +986000 ekin = 2.02463184559008 | erot = 2.17884306421032 | epot = -21.2738965581199 | etot = -17.0704216483195 +987000 ekin = 2.38600679522579 | erot = 1.60423682215952 | epot = -21.2561563051098 | etot = -17.2659126877245 +988000 ekin = 2.73915294843957 | erot = 2.71140680891282 | epot = -21.1542786885715 | etot = -15.7037189312192 +989000 ekin = 2.26683184377889 | erot = 2.87747329962287 | epot = -21.0926545062066 | etot = -15.9483493628049 +990000 ekin = 2.20939931770178 | erot = 2.59683743799389 | epot = -21.0191461353302 | etot = -16.2129093796345 +991000 ekin = 2.18257135988803 | erot = 2.54653688104725 | epot = -20.9118811472645 | etot = -16.1827729063292 +992000 ekin = 1.69790066377666 | erot = 2.49595921156529 | epot = -20.9746634507321 | etot = -16.7808035753901 +993000 ekin = 1.37402706728143 | erot = 1.97741928391721 | epot = -21.0641158581349 | etot = -17.7126695069363 +994000 ekin = 1.46483900547317 | erot = 2.95778549110336 | epot = -21.1249692907517 | etot = -16.7023447941752 +995000 ekin = 2.31288950128446 | erot = 1.68061050856792 | epot = -21.1893866548865 | etot = -17.1958866450341 +996000 ekin = 2.91614737481324 | erot = 2.86807519675625 | epot = -21.1735004751445 | etot = -15.389277903575 +997000 ekin = 3.14120073227004 | erot = 2.13892252916595 | epot = -21.1699471293629 | etot = -15.8898238679269 +998000 ekin = 2.24295362120275 | erot = 3.02318042682039 | epot = -21.1015606373099 | etot = -15.8354265892868 +999000 ekin = 2.61556215485409 | erot = 1.7387146959943 | epot = -21.020005228283 | etot = -16.6657283774346 +1000000 ekin = 2.3401430299422 | erot = 2.86437072240568 | epot = -21.0184376568778 | etot = -15.8139239045299 + 1000000 0.10400636 -1.3745197 0.060867347 -1.1673934 0.00013768636 +Loop time of 34.1939 on 4 procs for 1000000 steps with 16 atoms + +Performance: 25267.628 tau/day, 29244.940 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.63601 | 12.258 | 23.186 | 288.0 | 35.85 +Bond | 0.0885 | 0.40672 | 0.6818 | 42.6 | 1.19 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.65 | 2.786 | 2.9058 | 5.7 | 8.15 +Output | 1.9e-05 | 2.575e-05 | 2.8e-05 | 0.0 | 0.00 +Modify | 0.21592 | 2.7491 | 5.2145 | 132.7 | 8.04 +Other | | 15.99 | | | 46.78 + +Nlocal: 4.0 ave 8.0 max 0.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11.0 ave 14.0 max 8.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 41.75 ave 81.0 max 0.0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 167 +Ave neighs/atom = 10.4375 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:34 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 index 033783dc15..8c917321c7 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 @@ -27,6 +27,7 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -49,6 +50,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.1 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 rename to examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.1 index 9172c99492..77a368a50b 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 3 variable ofreq equal 1000 variable efreq equal 1000 @@ -13,6 +13,7 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,8 +36,8 @@ read_data data.duplex3 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000145 secs - read_data CPU = 0.001965 secs + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds set atom * mass 1.0 10 settings made for mass @@ -47,6 +48,12 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -71,6 +78,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -101,9 +109,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -135,7 +143,9 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.024 | 3.024 | 3.024 Mbytes +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -14.6249037416652 | etot = -14.6249037416652 +Per MPI rank memory allocation (min/avg/max) = 8.021 | 8.021 | 8.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 1000 ekin = 0.00366431201929618 | erot = 0.00193726360267488 | epot = -14.630505317301 | etot = -14.624903741679 @@ -1139,34 +1149,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.330110494517114 | erot = 0.658973630822449 | epot = -15.6139878677246 | etot = -14.624903742385 1000000 ekin = 0.345190458650495 | erot = 0.661138339466907 | epot = -15.6312325406154 | etot = -14.624903742498 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 -Loop time of 25.9663 on 1 procs for 1000000 steps with 10 atoms +Loop time of 16.5683 on 1 procs for 1000000 steps with 10 atoms -Performance: 33273.840 tau/day, 38511.388 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 52147.644 tau/day, 60356.069 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 21.428 | 21.428 | 21.428 | 0.0 | 82.52 -Bond | 0.76981 | 0.76981 | 0.76981 | 0.0 | 2.96 +Pair | 12.734 | 12.734 | 12.734 | 0.0 | 76.86 +Bond | 0.62259 | 0.62259 | 0.62259 | 0.0 | 3.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.25709 | 0.25709 | 0.25709 | 0.0 | 0.99 -Output | 9e-06 | 9e-06 | 9e-06 | 0.0 | 0.00 -Modify | 3.1584 | 3.1584 | 3.1584 | 0.0 | 12.16 -Other | | 0.3534 | | | 1.36 +Comm | 0.18386 | 0.18386 | 0.18386 | 0.0 | 1.11 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 2.7788 | 2.7788 | 2.7788 | 0.0 | 16.77 +Other | | 0.2491 | | | 1.50 -Nlocal: 10 ave 10 max 10 min +Nlocal: 10.0 ave 10.0 max 10.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min +Neighs: 37.0 ave 37.0 max 37.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 45 -Ave neighs/atom = 4.5 +Total # of neighbors = 37 +Ave neighs/atom = 3.7 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:25 +Total wall time: 0:00:16 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.4 similarity index 98% rename from examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 rename to examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.4 index 491f91e671..f798b331e4 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.30Jun20.duplex3.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 3 variable ofreq equal 1000 variable efreq equal 1000 @@ -13,6 +13,7 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -35,8 +36,8 @@ read_data data.duplex3 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000188 secs - read_data CPU = 0.002791 secs + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds set atom * mass 1.0 10 settings made for mass @@ -47,6 +48,12 @@ group all type 1 4 # oxDNA2 bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA2 pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -71,6 +78,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -101,9 +109,9 @@ run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 + master list distance cutoff = 2.6274048 + ghost atom cutoff = 2.6274048 + binsize = 1.3137024, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -135,7 +143,9 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 7.653 | 7.835 | 8.018 Mbytes +WARNING: Communication cutoff adjusted to 2.627404783947349 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -14.6249037416652 | etot = -14.6249037416652 +Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.96 | 8.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 1000 ekin = 0.00366431201929595 | erot = 0.00193726360268106 | epot = -14.630505317301 | etot = -14.624903741679 @@ -1139,34 +1149,34 @@ Step Temp E_pair E_mol TotEng Press 999000 ekin = 0.330110494517446 | erot = 0.658973630822486 | epot = -15.613987867725 | etot = -14.6249037423851 1000000 ekin = 0.345190458651126 | erot = 0.66113833946702 | epot = -15.6312325406162 | etot = -14.624903742498 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 -Loop time of 20.0167 on 4 procs for 1000000 steps with 10 atoms +Loop time of 17.6535 on 4 procs for 1000000 steps with 10 atoms -Performance: 43164.007 tau/day, 49958.342 timesteps/s +Performance: 48942.073 tau/day, 56645.918 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.59089 | 7.5652 | 13.908 | 205.5 | 37.79 -Bond | 0.090803 | 0.29363 | 0.47758 | 29.6 | 1.47 +Pair | 0.58208 | 6.2309 | 11.391 | 182.5 | 35.30 +Bond | 0.087981 | 0.28429 | 0.45668 | 28.3 | 1.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.7298 | 2.0312 | 2.2983 | 16.6 | 10.15 -Output | 1.4e-05 | 2.075e-05 | 2.3e-05 | 0.0 | 0.00 -Modify | 0.17638 | 0.90613 | 1.5893 | 60.1 | 4.53 -Other | | 9.22 | | | 46.06 +Comm | 1.8415 | 2.1564 | 2.4456 | 17.3 | 12.21 +Output | 1.5e-05 | 2.275e-05 | 2.6e-05 | 0.0 | 0.00 +Modify | 0.1751 | 0.91094 | 1.6034 | 60.5 | 5.16 +Other | | 8.071 | | | 45.72 -Nlocal: 2.5 ave 5 max 0 min +Nlocal: 2.5 ave 5.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min +Nghost: 7.5 ave 10.0 max 5.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min +Neighs: 16.0 ave 30.0 max 0.0 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Total # of neighbors = 74 -Ave neighs/atom = 7.4 +Total # of neighbors = 64 +Ave neighs/atom = 6.4 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:20 +Total wall time: 0:00:17 diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type index 0570cf042d..eebc5c6eed 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type @@ -18,17 +18,19 @@ atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin +neighbor 1.0 bin neigh_modify every 10 delay 0 check yes read_data data.duplex4.4type -mass * 3.1575 +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -60,6 +62,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type index dae853a113..07d3ffc423 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type @@ -10,7 +10,7 @@ units lj dimension 3 -newton on +newton off boundary p p p @@ -22,13 +22,15 @@ neighbor 1.0 bin neigh_modify every 10 delay 0 check yes read_data data.duplex4.8type -mass * 3.1575 +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass group all type 1 8 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -60,6 +62,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++1 similarity index 75% rename from examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 rename to examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++1 index d0195dd8e8..8f9e9b299e 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 10000 variable efreq equal 10000 @@ -16,10 +16,11 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin +neighbor 1.0 bin neigh_modify every 10 delay 0 check yes read_data data.duplex4.4type @@ -38,9 +39,11 @@ read_data data.duplex4.4type 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors - special bonds CPU = 6.2e-05 secs - read_data CPU = 0.001124 secs -mass * 3.1575 + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass + 26 settings made for mass group all type 1 4 26 atoms in group all @@ -48,6 +51,12 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -115,6 +124,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -149,9 +159,9 @@ run 100000 Neighbor list info ... update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.63899 - ghost atom cutoff = 5.63899 - binsize = 2.81949, bins = 15 15 15 + master list distance cutoff = 4.6389877 + ghost atom cutoff = 4.6389877 + binsize = 2.3194939, bins = 18 18 18 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -183,47 +193,49 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.89 | 3.89 | 3.89 Mbytes +WARNING: Communication cutoff adjusted to 4.638987723814632 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -41.6285382417448 | etot = -41.6285382417448 +Per MPI rank memory allocation (min/avg/max) = 9.771 | 9.771 | 9.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 -10000 ekin = 1.01296379553452 | erot = 1.38476360245491 | epot = -41.9785360036035 | etot = -39.5808086056141 -20000 ekin = 1.75607695499755 | erot = 1.86620102096623 | epot = -41.9558496477913 | etot = -38.3335716718275 -30000 ekin = 2.25878673688255 | erot = 2.60035907744906 | epot = -41.2869827431736 | etot = -36.427836928842 -40000 ekin = 2.11105717434601 | erot = 3.16611217122795 | epot = -40.2762731426449 | etot = -34.999103797071 -50000 ekin = 3.05379083545185 | erot = 2.45050275456902 | epot = -40.3032957287999 | etot = -34.799002138779 -60000 ekin = 3.05154113920288 | erot = 2.52539576708931 | epot = -39.6800099891302 | etot = -34.103073082838 -70000 ekin = 3.23212209366503 | erot = 3.28914763888578 | epot = -40.1240667487288 | etot = -33.602797016178 -80000 ekin = 2.82623224207568 | erot = 2.91292948677805 | epot = -39.0983962904507 | etot = -33.3592345615969 -90000 ekin = 3.05995314905566 | erot = 3.5429982411034 | epot = -39.1646070343971 | etot = -32.561655644238 -100000 ekin = 3.46139546969836 | erot = 4.11704803295073 | epot = -38.5124679837256 | etot = -30.9340244810765 - 100000 0.092303879 -1.5243833 0.043134544 -1.3481182 6.862374e-06 -Loop time of 7.99505 on 1 procs for 100000 steps with 26 atoms +10000 ekin = 0.876675896491307 | erot = 3.01631310953192 | epot = -43.6949424313443 | etot = -39.8019534253211 +20000 ekin = 1.02178060459022 | erot = 1.54107635735041 | epot = -40.2257383206528 | etot = -37.6628813587121 +30000 ekin = 1.77819697871127 | erot = 2.67180081099997 | epot = -40.9840548186678 | etot = -36.5340570289565 +40000 ekin = 2.55095642638533 | erot = 2.97955929579275 | epot = -40.0756048400153 | etot = -34.5450891178372 +50000 ekin = 2.43321388920862 | erot = 3.63137266285959 | epot = -39.3718897377946 | etot = -33.3073031857264 +60000 ekin = 2.51123200110303 | erot = 3.95693243683571 | epot = -38.8877878920178 | etot = -32.4196234540791 +70000 ekin = 3.33444097207872 | erot = 4.12593683683079 | epot = -38.7679893452499 | etot = -31.3076115363404 +80000 ekin = 3.41969296989344 | erot = 3.46589964095079 | epot = -37.5712487729465 | etot = -30.6856561621023 +90000 ekin = 3.53106755106414 | erot = 3.40955821292295 | epot = -35.9319384430368 | etot = -28.9913126790497 +100000 ekin = 3.47860763041501 | erot = 3.95117534418391 | epot = -37.6128506757402 | etot = -30.1830677011413 + 100000 0.09276287 -1.4972391 0.050590991 -1.3128555 0.00017815014 +Loop time of 7.33046 on 1 procs for 100000 steps with 26 atoms -Performance: 108066.893 tau/day, 12507.742 timesteps/s +Performance: 117864.395 tau/day, 13641.712 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.2072 | 7.2072 | 7.2072 | 0.0 | 90.15 -Bond | 0.14292 | 0.14292 | 0.14292 | 0.0 | 1.79 -Neigh | 1.9e-05 | 1.9e-05 | 1.9e-05 | 0.0 | 0.00 -Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 0.20 -Output | 0.001372 | 0.001372 | 0.001372 | 0.0 | 0.02 -Modify | 0.61071 | 0.61071 | 0.61071 | 0.0 | 7.64 -Other | | 0.01714 | | | 0.21 +Pair | 6.4814 | 6.4814 | 6.4814 | 0.0 | 88.42 +Bond | 0.16262 | 0.16262 | 0.16262 | 0.0 | 2.22 +Neigh | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 +Comm | 0.019555 | 0.019555 | 0.019555 | 0.0 | 0.27 +Output | 0.00131 | 0.00131 | 0.00131 | 0.0 | 0.02 +Modify | 0.64596 | 0.64596 | 0.64596 | 0.0 | 8.81 +Other | | 0.01961 | | | 0.27 -Nlocal: 26 ave 26 max 26 min +Nlocal: 26.0 ave 26.0 max 26.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 325 ave 325 max 325 min +Neighs: 299.0 ave 299.0 max 299.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 325 -Ave neighs/atom = 12.5 -Ave special neighs/atom = 5.07692 -Neighbor list builds = 1 +Total # of neighbors = 299 +Ave neighs/atom = 11.5 +Ave special neighs/atom = 5.076923076923077 +Neighbor list builds = 2 Dangerous builds = 0 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++4 similarity index 75% rename from examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 rename to examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++4 index a5647ccd77..ae55b4c3ae 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.4type.g++4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 10000 variable efreq equal 10000 @@ -16,10 +16,11 @@ newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated -neighbor 2.0 bin +neighbor 1.0 bin neigh_modify every 10 delay 0 check yes read_data data.duplex4.4type @@ -38,9 +39,11 @@ read_data data.duplex4.4type 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors - special bonds CPU = 0.000173 secs - read_data CPU = 0.00242 secs -mass * 3.1575 + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass + 26 settings made for mass group all type 1 4 26 atoms in group all @@ -48,6 +51,12 @@ group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -115,6 +124,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -149,9 +159,9 @@ run 100000 Neighbor list info ... update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.63899 - ghost atom cutoff = 5.63899 - binsize = 2.81949, bins = 15 15 15 + master list distance cutoff = 4.6389877 + ghost atom cutoff = 4.6389877 + binsize = 2.3194939, bins = 18 18 18 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off @@ -183,50 +193,52 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 9.499 | 9.682 | 9.864 Mbytes +WARNING: Communication cutoff adjusted to 4.638987723814632 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -41.6285382417448 | etot = -41.6285382417448 +Per MPI rank memory allocation (min/avg/max) = 9.756 | 9.813 | 9.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 -10000 ekin = 1.20524984175817 | erot = 1.2679122962101 | epot = -41.9183873815797 | etot = -39.4452252436114 -20000 ekin = 1.60856540355485 | erot = 2.64140880508964 | epot = -41.0106168994545 | etot = -36.76064269081 -30000 ekin = 2.821101638199 | erot = 3.06373823252434 | epot = -40.9348041675027 | etot = -35.0499642967793 -40000 ekin = 2.36296917392486 | erot = 3.53353555114673 | epot = -39.5591676362755 | etot = -33.6626629112039 -50000 ekin = 2.93383938780818 | erot = 3.39920211088179 | epot = -40.3602175538497 | etot = -34.0271760551597 -60000 ekin = 2.42811021532829 | erot = 2.75130045540831 | epot = -39.3178531324554 | etot = -34.1384424617188 -70000 ekin = 2.7282200818863 | erot = 3.76502037022117 | epot = -40.5673105068195 | etot = -34.074070054712 -80000 ekin = 2.90877851656705 | erot = 2.43617899356904 | epot = -38.4099618426175 | etot = -33.0650043324814 -90000 ekin = 3.89203816080263 | erot = 2.67194811393274 | epot = -39.1880466354802 | etot = -32.6240603607448 -100000 ekin = 3.98445325397832 | erot = 2.77079124049636 | epot = -39.2805505658488 | etot = -32.5253060713741 - 100000 0.10625209 -1.5603519 0.049561514 -1.3575422 -1.7755557e-05 -Loop time of 7.14827 on 4 procs for 100000 steps with 26 atoms +10000 ekin = 0.705506935391957 | erot = 3.21864563172922 | epot = -44.0640899615318 | etot = -40.1399373944106 +20000 ekin = 1.16547426389222 | erot = 1.69259899672632 | epot = -41.827511978894 | etot = -38.9694387182755 +30000 ekin = 2.07592540045025 | erot = 2.81661265099434 | epot = -41.8258727293348 | etot = -36.9333346778902 +40000 ekin = 3.0352692177735 | erot = 2.43995587980307 | epot = -41.3155342467788 | etot = -35.8403091492022 +50000 ekin = 2.69044710203348 | erot = 2.86176633025683 | epot = -40.5544750556414 | etot = -35.0022616233511 +60000 ekin = 2.90956639769978 | erot = 2.84679944563592 | epot = -39.7474408128141 | etot = -33.9910749694784 +70000 ekin = 1.89941118514544 | erot = 3.71508585194422 | epot = -38.9575890625426 | etot = -33.3430920254529 +80000 ekin = 2.43472912058895 | erot = 3.11589280920166 | epot = -39.844809532279 | etot = -34.2941876024883 +90000 ekin = 2.3759389593227 | erot = 3.25835921096947 | epot = -38.913072246407 | etot = -33.2787740761149 +100000 ekin = 3.23901515322217 | erot = 3.3464944524431 | epot = -38.6302041314432 | etot = -32.044694525778 + 100000 0.086373737 -1.5432369 0.057459797 -1.3611996 7.7958353e-05 +Loop time of 6.09292 on 4 procs for 100000 steps with 26 atoms -Performance: 120868.376 tau/day, 13989.395 timesteps/s +Performance: 141803.976 tau/day, 16412.497 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.047776 | 3.0726 | 6.3143 | 172.8 | 42.98 -Bond | 0.00736 | 0.056846 | 0.10864 | 20.7 | 0.80 -Neigh | 1.9e-05 | 1.9e-05 | 1.9e-05 | 0.0 | 0.00 -Comm | 0.30925 | 3.451 | 6.3739 | 157.5 | 48.28 -Output | 0.000896 | 0.0010197 | 0.001301 | 0.5 | 0.01 -Modify | 0.015512 | 0.18417 | 0.37845 | 39.4 | 2.58 -Other | | 0.3826 | | | 5.35 +Pair | 0.047712 | 2.5625 | 5.2874 | 157.3 | 42.06 +Bond | 0.007398 | 0.053166 | 0.10097 | 19.8 | 0.87 +Neigh | 1.8e-05 | 1.8e-05 | 1.8e-05 | 0.0 | 0.00 +Comm | 0.29205 | 2.9624 | 5.4188 | 143.0 | 48.62 +Output | 0.000866 | 0.00099325 | 0.001303 | 0.0 | 0.02 +Modify | 0.016247 | 0.18354 | 0.37524 | 39.2 | 3.01 +Other | | 0.3303 | | | 5.42 -Nlocal: 6.5 ave 13 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 19.5 ave 26 max 13 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 123.5 ave 247 max 0 min +Nlocal: 6.5 ave 14.0 max 0.0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 18.5 ave 24.0 max 12.0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 113.75 ave 239.0 max 0.0 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 494 -Ave neighs/atom = 19 -Ave special neighs/atom = 5.07692 +Total # of neighbors = 455 +Ave neighs/atom = 17.5 +Ave special neighs/atom = 5.076923076923077 Neighbor list builds = 1 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:07 +Total wall time: 0:00:06 diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++1 similarity index 79% rename from examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 rename to examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++1 index c93943a4c7..023fef7073 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++1 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 10000 variable efreq equal 10000 @@ -11,11 +11,12 @@ units lj dimension 3 -newton on +newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -31,16 +32,18 @@ read_data data.duplex4.8type 26 velocities 26 ellipsoids scanning bonds ... - 1 = max bonds/atom + 2 = max bonds/atom reading bonds ... 24 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors - special bonds CPU = 6.5e-05 secs - read_data CPU = 0.001139 secs -mass * 3.1575 + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass + 26 settings made for mass group all type 1 8 26 atoms in group all @@ -48,6 +51,12 @@ group all type 1 8 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -157,6 +166,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -191,81 +201,83 @@ run 100000 Neighbor list info ... update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.63899 - ghost atom cutoff = 4.63899 - binsize = 2.31949, bins = 18 18 18 + master list distance cutoff = 4.6389877 + ghost atom cutoff = 4.6389877 + binsize = 2.3194939, bins = 18 18 18 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 3.905 | 3.905 | 3.905 Mbytes +WARNING: Communication cutoff adjusted to 4.638987723814632 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -41.6285382417448 | etot = -41.6285382417448 +Per MPI rank memory allocation (min/avg/max) = 9.771 | 9.771 | 9.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 -10000 ekin = 1.0129637955345 | erot = 1.38476360245492 | epot = -41.9785360036034 | etot = -39.580808605614 -20000 ekin = 1.75607695499755 | erot = 1.86620102096618 | epot = -41.9558496477911 | etot = -38.3335716718274 -30000 ekin = 2.25878673688259 | erot = 2.60035907744898 | epot = -41.2869827431736 | etot = -36.427836928842 -40000 ekin = 2.11105717434584 | erot = 3.16611217122799 | epot = -40.2762731426449 | etot = -34.9991037970711 -50000 ekin = 3.05379083545187 | erot = 2.45050275456888 | epot = -40.3032957287998 | etot = -34.7990021387791 -60000 ekin = 3.05154113920291 | erot = 2.5253957670889 | epot = -39.6800099891299 | etot = -34.1030730828381 -70000 ekin = 3.23212209366464 | erot = 3.28914763888543 | epot = -40.1240667487278 | etot = -33.6027970161777 -80000 ekin = 2.82623224207591 | erot = 2.91292948677732 | epot = -39.0983962904496 | etot = -33.3592345615963 -90000 ekin = 3.05995314905694 | erot = 3.54299824110274 | epot = -39.164607034397 | etot = -32.5616556442373 -100000 ekin = 3.46139546969892 | erot = 4.11704803295143 | epot = -38.512467983727 | etot = -30.9340244810767 - 100000 0.092303879 -1.5243833 0.043134544 -1.3481182 6.862374e-06 -Loop time of 7.94086 on 1 procs for 100000 steps with 26 atoms +10000 ekin = 0.876675896491307 | erot = 3.01631310953192 | epot = -43.6949424313443 | etot = -39.8019534253211 +20000 ekin = 1.02178060459022 | erot = 1.54107635735041 | epot = -40.2257383206528 | etot = -37.6628813587121 +30000 ekin = 1.77819697871127 | erot = 2.67180081099997 | epot = -40.9840548186678 | etot = -36.5340570289565 +40000 ekin = 2.55095642638533 | erot = 2.97955929579275 | epot = -40.0756048400153 | etot = -34.5450891178372 +50000 ekin = 2.43321388920862 | erot = 3.63137266285959 | epot = -39.3718897377946 | etot = -33.3073031857264 +60000 ekin = 2.51123200110303 | erot = 3.95693243683571 | epot = -38.8877878920178 | etot = -32.4196234540791 +70000 ekin = 3.33444097207872 | erot = 4.12593683683079 | epot = -38.7679893452499 | etot = -31.3076115363404 +80000 ekin = 3.41969296989344 | erot = 3.46589964095079 | epot = -37.5712487729465 | etot = -30.6856561621023 +90000 ekin = 3.53106755106414 | erot = 3.40955821292295 | epot = -35.9319384430368 | etot = -28.9913126790497 +100000 ekin = 3.47860763041501 | erot = 3.95117534418391 | epot = -37.6128506757402 | etot = -30.1830677011413 + 100000 0.09276287 -1.4972391 0.050590991 -1.3128555 0.00017815014 +Loop time of 7.44606 on 1 procs for 100000 steps with 26 atoms -Performance: 108804.336 tau/day, 12593.094 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 116034.458 tau/day, 13429.914 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.1507 | 7.1507 | 7.1507 | 0.0 | 90.05 -Bond | 0.14487 | 0.14487 | 0.14487 | 0.0 | 1.82 -Neigh | 6.4e-05 | 6.4e-05 | 6.4e-05 | 0.0 | 0.00 -Comm | 0.032259 | 0.032259 | 0.032259 | 0.0 | 0.41 -Output | 0.003484 | 0.003484 | 0.003484 | 0.0 | 0.04 -Modify | 0.59013 | 0.59013 | 0.59013 | 0.0 | 7.43 -Other | | 0.01934 | | | 0.24 +Pair | 6.5843 | 6.5843 | 6.5843 | 0.0 | 88.43 +Bond | 0.16149 | 0.16149 | 0.16149 | 0.0 | 2.17 +Neigh | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 +Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 0.30 +Output | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.02 +Modify | 0.65313 | 0.65313 | 0.65313 | 0.0 | 8.77 +Other | | 0.02299 | | | 0.31 -Nlocal: 26 ave 26 max 26 min +Nlocal: 26.0 ave 26.0 max 26.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.0 ave 0.0 max 0.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 323 ave 323 max 323 min +Neighs: 299.0 ave 299.0 max 299.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 323 -Ave neighs/atom = 12.4231 -Ave special neighs/atom = 5.07692 -Neighbor list builds = 4 +Total # of neighbors = 299 +Ave neighs/atom = 11.5 +Ave special neighs/atom = 5.076923076923077 +Neighbor list builds = 2 Dangerous builds = 0 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++4 similarity index 78% rename from examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 rename to examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++4 index 5cda079e9c..c8c3f748f9 100644 --- a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.30Jun20.duplex4.8type.g++4 @@ -1,4 +1,4 @@ -LAMMPS (7 Aug 2019) +LAMMPS (30 Jun 2020) variable number equal 1 variable ofreq equal 10000 variable efreq equal 10000 @@ -11,11 +11,12 @@ units lj dimension 3 -newton on +newton off boundary p p p atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated @@ -31,16 +32,18 @@ read_data data.duplex4.8type 26 velocities 26 ellipsoids scanning bonds ... - 1 = max bonds/atom + 2 = max bonds/atom reading bonds ... 24 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors - special bonds CPU = 0.000232 secs - read_data CPU = 0.002447 secs -mass * 3.1575 + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds +mass * 3.1575 # sets per-type mass if not in data file +set atom * mass 3.1575 # sets per-atom mass + 26 settings made for mass group all type 1 8 26 atoms in group all @@ -48,6 +51,12 @@ group all type 1 8 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh @@ -157,6 +166,7 @@ timestep 1e-4 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol @@ -191,84 +201,86 @@ run 100000 Neighbor list info ... update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.63899 - ghost atom cutoff = 4.63899 - binsize = 2.31949, bins = 18 18 18 + master list distance cutoff = 4.6389877 + ghost atom cutoff = 4.6389877 + binsize = 2.3194939, bins = 18 18 18 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton on + attributes: half, newton off pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 9.381 | 9.563 | 9.746 Mbytes +WARNING: Communication cutoff adjusted to 4.638987723814632 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -41.6285382417448 | etot = -41.6285382417448 +Per MPI rank memory allocation (min/avg/max) = 9.756 | 9.813 | 9.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 -10000 ekin = 1.20524984175816 | erot = 1.26791229621008 | epot = -41.9183873815797 | etot = -39.4452252436115 -20000 ekin = 1.6085654035548 | erot = 2.6414088050897 | epot = -41.0106168994546 | etot = -36.7606426908101 -30000 ekin = 2.82110163819891 | erot = 3.06373823252419 | epot = -40.9348041675026 | etot = -35.0499642967795 -40000 ekin = 2.35553603700794 | erot = 3.60405945883761 | epot = -39.5418687902286 | etot = -33.5822732943831 -50000 ekin = 3.06061403125833 | erot = 3.35548669087246 | epot = -40.3236585928169 | etot = -33.9075578706861 -60000 ekin = 2.7347216991605 | erot = 4.23926242244084 | epot = -39.5379959923263 | etot = -32.564011870725 -70000 ekin = 3.46562604991873 | erot = 2.8521307045909 | epot = -38.7237000550356 | etot = -32.4059433005259 -80000 ekin = 3.17815543267806 | erot = 3.11078099027451 | epot = -39.7525036398366 | etot = -33.463567216884 -90000 ekin = 3.51635117668857 | erot = 2.58384069017333 | epot = -39.4762533092413 | etot = -33.3760614423795 -100000 ekin = 3.64218174280962 | erot = 2.88607181210736 | epot = -37.6002449519119 | etot = -31.0719913969949 - 100000 0.097124846 -1.5164679 0.070304678 -1.3060794 -2.9111933e-05 -Loop time of 5.64462 on 4 procs for 100000 steps with 26 atoms +10000 ekin = 0.705506935391957 | erot = 3.21864563172922 | epot = -44.0640899615318 | etot = -40.1399373944106 +20000 ekin = 1.16547426389222 | erot = 1.69259899672632 | epot = -41.827511978894 | etot = -38.9694387182755 +30000 ekin = 2.07592540045025 | erot = 2.81661265099434 | epot = -41.8258727293348 | etot = -36.9333346778902 +40000 ekin = 3.0352692177735 | erot = 2.43995587980307 | epot = -41.3155342467788 | etot = -35.8403091492022 +50000 ekin = 2.69044710203348 | erot = 2.86176633025683 | epot = -40.5544750556414 | etot = -35.0022616233511 +60000 ekin = 2.90956639769978 | erot = 2.84679944563592 | epot = -39.7474408128141 | etot = -33.9910749694784 +70000 ekin = 1.89941118514544 | erot = 3.71508585194422 | epot = -38.9575890625426 | etot = -33.3430920254529 +80000 ekin = 2.43472912058895 | erot = 3.11589280920166 | epot = -39.844809532279 | etot = -34.2941876024883 +90000 ekin = 2.3759389593227 | erot = 3.25835921096947 | epot = -38.913072246407 | etot = -33.2787740761149 +100000 ekin = 3.23901515322217 | erot = 3.3464944524431 | epot = -38.6302041314432 | etot = -32.044694525778 + 100000 0.086373737 -1.5432369 0.057459797 -1.3611996 7.7958353e-05 +Loop time of 6.15993 on 4 procs for 100000 steps with 26 atoms -Performance: 153066.031 tau/day, 17715.976 timesteps/s -99.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 140261.437 tau/day, 16233.963 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.069668 | 2.1601 | 4.2189 | 138.7 | 38.27 -Bond | 0.008542 | 0.052544 | 0.095929 | 18.7 | 0.93 -Neigh | 4.8e-05 | 5.6e-05 | 6.4e-05 | 0.0 | 0.00 -Comm | 0.90402 | 3.1443 | 5.4155 | 124.9 | 55.70 -Output | 0.001003 | 0.0011317 | 0.001468 | 0.6 | 0.02 -Modify | 0.021098 | 0.20024 | 0.38154 | 39.2 | 3.55 -Other | | 0.0863 | | | 1.53 +Pair | 0.049533 | 2.573 | 5.3124 | 157.6 | 41.77 +Bond | 0.007709 | 0.055244 | 0.10383 | 20.2 | 0.90 +Neigh | 1.8e-05 | 1.875e-05 | 1.9e-05 | 0.0 | 0.00 +Comm | 0.32774 | 3.0114 | 5.4815 | 142.5 | 48.89 +Output | 0.000925 | 0.0010595 | 0.00137 | 0.6 | 0.02 +Modify | 0.016369 | 0.18492 | 0.37491 | 39.3 | 3.00 +Other | | 0.3343 | | | 5.43 -Nlocal: 6.5 ave 13 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 17.5 ave 22 max 13 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 80.25 ave 167 max 0 min +Nlocal: 6.5 ave 14.0 max 0.0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 18.5 ave 24.0 max 12.0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 113.75 ave 239.0 max 0.0 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 321 -Ave neighs/atom = 12.3462 -Ave special neighs/atom = 5.07692 -Neighbor list builds = 3 +Total # of neighbors = 455 +Ave neighs/atom = 17.5 +Ave special neighs/atom = 5.076923076923077 +Neighbor list builds = 1 Dangerous builds = 0 #write_restart config.${number}.* -Total wall time: 0:00:05 +Total wall time: 0:00:06 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 index ed2fafbe8b..5d5e2cd177 100644 --- a/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 @@ -27,6 +27,7 @@ group all type 1 4 # oxRNA2 bond interactions - FENE backbone bond_style oxrna2/fene bond_coeff * 2.0 0.25 0.761070781051 +special_bonds lj 0 1 1 # oxRNA2 pair interactions pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh @@ -50,6 +51,7 @@ timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.1 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.1 new file mode 100644 index 0000000000..02c9ec0d52 --- /dev/null +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.1 @@ -0,0 +1,1183 @@ +LAMMPS (30 Jun 2020) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex4 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 2.0 0.25 0.761070781051 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + +pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 +pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot +fix 1 all nve/asphere + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3014979 + ghost atom cutoff = 3.3014979 + binsize = 1.650749, bins = 25 25 25 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxrna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 3.3014979169291987 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 +Per MPI rank memory allocation (min/avg/max) = 8.071 | 8.071 | 8.071 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 +1000 ekin = 0.00448503054656468 | erot = 0.00825381229611384 | epot = -13.2952764343122 | etot = -13.2825375914695 +2000 ekin = 0.0179027901180511 | erot = 0.0327684151335467 | epot = -13.3332087967732 | etot = -13.2825375915216 +3000 ekin = 0.0401478317723584 | erot = 0.0728240143066062 | epot = -13.3955094376815 | etot = -13.2825375916026 +4000 ekin = 0.0710654348932282 | erot = 0.127292706283096 | epot = -13.4808957328808 | etot = -13.2825375917044 +5000 ekin = 0.110480309743662 | erot = 0.194739074279834 | epot = -13.5877569758405 | etot = -13.282537591817 +6000 ekin = 0.158231230694432 | erot = 0.273546913858903 | epot = -13.7143157364827 | etot = -13.2825375919294 +7000 ekin = 0.214206450831754 | erot = 0.362058396901232 | epot = -13.8588024397642 | etot = -13.2825375920312 +8000 ekin = 0.278374111850069 | erot = 0.458709556672181 | epot = -14.0196212606361 | etot = -13.2825375921138 +9000 ekin = 0.35080209403022 | erot = 0.562145629088178 | epot = -14.1954853152903 | etot = -13.2825375921719 +10000 ekin = 0.431663021447766 | erot = 0.671302139462136 | epot = -14.385502753114 | etot = -13.2825375922041 +11000 ekin = 0.521222365620265 | erot = 0.78544264622411 | epot = -14.5892026040572 | etot = -13.2825375922128 +12000 ekin = 0.61981039873542 | erot = 0.904150888366026 | epot = -14.8064988793055 | etot = -13.2825375922041 +13000 ekin = 0.72778153179885 | erot = 1.02728222251243 | epot = -15.0376013464974 | etot = -13.2825375921861 +14000 ekin = 0.845466747659446 | erot = 1.154885201864 | epot = -15.2828895416915 | etot = -13.2825375921681 +15000 ekin = 0.973515286429446 | erot = 1.28640002432487 | epot = -15.5424529041413 | etot = -13.2825375933869 +16000 ekin = 1.12323013751098 | erot = 1.40387495398598 | epot = -15.8096426839256 | etot = -13.2825375924286 +17000 ekin = 1.2976927283263 | erot = 1.51347784068661 | epot = -16.0937081607397 | etot = -13.2825375917268 +18000 ekin = 1.48565191084531 | erot = 1.63592970999661 | epot = -16.4041192134347 | etot = -13.2825375925928 +19000 ekin = 1.66750911163348 | erot = 1.77940241938721 | epot = -16.7294491246368 | etot = -13.2825375936161 +20000 ekin = 1.84148924290423 | erot = 1.93695511183687 | epot = -17.0609819484057 | etot = -13.2825375936646 +21000 ekin = 2.02307741366163 | erot = 2.09844265792961 | epot = -17.4040576653939 | etot = -13.2825375938027 +22000 ekin = 2.21183606977224 | erot = 2.26260708947302 | epot = -17.7569807531587 | etot = -13.2825375939134 +23000 ekin = 2.40735468792977 | erot = 2.42817202047308 | epot = -18.1180643024997 | etot = -13.2825375940968 +24000 ekin = 2.60896890448861 | erot = 2.59357882573853 | epot = -18.485085324508 | etot = -13.2825375942809 +25000 ekin = 2.81580135477345 | erot = 2.75706655667055 | epot = -18.855405505957 | etot = -13.282537594513 +26000 ekin = 3.02680083558485 | erot = 2.91667946897257 | epot = -19.2260178993271 | etot = -13.2825375947697 +27000 ekin = 3.24067707260308 | erot = 3.07027299756498 | epot = -19.5934876652175 | etot = -13.2825375950495 +28000 ekin = 3.45601412953572 | erot = 3.21560615188039 | epot = -19.9541578767293 | etot = -13.2825375953132 +29000 ekin = 3.6713683081319 | erot = 3.35037905822946 | epot = -20.304284961999 | etot = -13.2825375956376 +30000 ekin = 3.88476027224393 | erot = 3.47208481891837 | epot = -20.639382687185 | etot = -13.2825375960227 +31000 ekin = 4.09387957878895 | erot = 3.57821385032035 | epot = -20.9546310254509 | etot = -13.2825375963416 +32000 ekin = 4.29662185345806 | erot = 3.66648606531138 | epot = -21.2456455154186 | etot = -13.2825375966492 +33000 ekin = 4.49089153394062 | erot = 3.73482555362569 | epot = -21.5082546845018 | etot = -13.2825375969355 +34000 ekin = 4.67464118182276 | erot = 3.78142516888995 | epot = -21.738603947901 | etot = -13.2825375971883 +35000 ekin = 4.84586411782047 | erot = 3.80480460777895 | epot = -21.9332063229962 | etot = -13.2825375973967 +36000 ekin = 5.00270940487365 | erot = 3.8039453503275 | epot = -22.0891923527593 | etot = -13.2825375975582 +37000 ekin = 5.14355281474259 | erot = 3.7783370953036 | epot = -22.204427507712 | etot = -13.2825375976658 +38000 ekin = 5.26699752588855 | erot = 3.72801268545693 | epot = -22.2775478090594 | etot = -13.2825375977139 +39000 ekin = 5.37191151713863 | erot = 3.65359747923659 | epot = -22.3080465940736 | etot = -13.2825375976984 +40000 ekin = 5.45746010972423 | erot = 3.55633701588595 | epot = -22.2963347232305 | etot = -13.2825375976203 +41000 ekin = 5.52312188621308 | erot = 3.43809872369854 | epot = -22.2437582073842 | etot = -13.2825375974726 +42000 ekin = 5.56872044211992 | erot = 3.30135279333163 | epot = -22.1526108327155 | etot = -13.2825375972639 +43000 ekin = 5.59443660082917 | erot = 3.14910305123731 | epot = -22.0260772490691 | etot = -13.2825375970026 +44000 ekin = 5.60078634437692 | erot = 2.98477133565124 | epot = -21.8680952767294 | etot = -13.2825375967012 +45000 ekin = 5.58859564323333 | erot = 2.81204277265316 | epot = -21.6831760122617 | etot = -13.2825375963752 +46000 ekin = 5.55896198288794 | erot = 2.63469562167501 | epot = -21.4761952006007 | etot = -13.2825375960378 +47000 ekin = 5.51320424221946 | erot = 2.45646420183046 | epot = -21.2522060397483 | etot = -13.2825375956984 +48000 ekin = 5.45280176988517 | erot = 2.28095947573118 | epot = -21.0162988409769 | etot = -13.2825375953605 +49000 ekin = 5.37933239946638 | erot = 2.11161440403257 | epot = -20.7734843985446 | etot = -13.2825375950457 +50000 ekin = 5.29440598595185 | erot = 1.95156309993188 | epot = -20.5285066806346 | etot = -13.2825375947508 +51000 ekin = 5.19960275040233 | erot = 1.8036634398305 | epot = -20.2858037847152 | etot = -13.2825375944824 +52000 ekin = 5.0964231996195 | erot = 1.67046877096987 | epot = -20.0494295648281 | etot = -13.2825375942387 +53000 ekin = 4.9862463955433 | erot = 1.55427111116831 | epot = -19.8230551007329 | etot = -13.2825375940213 +54000 ekin = 4.87030445561499 | erot = 1.45710469956877 | epot = -19.6099467490156 | etot = -13.2825375938318 +55000 ekin = 4.74966978520139 | erot = 1.38074642902068 | epot = -19.4129538078748 | etot = -13.2825375936527 +56000 ekin = 4.62525646670949 | erot = 1.32681969001207 | epot = -19.234613750249 | etot = -13.2825375935274 +57000 ekin = 4.49783496228224 | erot = 1.29648861711347 | epot = -19.0768611728237 | etot = -13.282537593428 +58000 ekin = 4.36805832461578 | erot = 1.29057331365797 | epot = -18.9411692316276 | etot = -13.2825375933539 +59000 ekin = 4.2364904586051 | erot = 1.30961007130951 | epot = -18.8286381232177 | etot = -13.2825375933031 +60000 ekin = 4.10363649615144 | erot = 1.35385055377169 | epot = -18.7400246431963 | etot = -13.2825375932731 +61000 ekin = 3.96997203629753 | erot = 1.42326526715546 | epot = -18.6757748967158 | etot = -13.2825375932628 +62000 ekin = 3.83612285735248 | erot = 1.51750909475431 | epot = -18.63616954536 | etot = -13.2825375932532 +63000 ekin = 3.70275913153266 | erot = 1.63593500305368 | epot = -18.6212317278745 | etot = -13.2825375932882 +64000 ekin = 3.57028395426058 | erot = 1.77765695762491 | epot = -18.6304785052259 | etot = -13.2825375933404 +65000 ekin = 3.43939724701796 | erot = 1.94136642645393 | epot = -18.6633012668467 | etot = -13.2825375933748 +66000 ekin = 3.31090885650418 | erot = 2.12543845180125 | epot = -18.7188849017627 | etot = -13.2825375934573 +67000 ekin = 3.18539537800071 | erot = 2.32812634152943 | epot = -18.7960593130806 | etot = -13.2825375935505 +68000 ekin = 3.0635338653798 | erot = 2.54742667497606 | epot = -18.8934981340101 | etot = -13.2825375936542 +69000 ekin = 2.94609585152078 | erot = 2.78109018587171 | epot = -19.0097236311617 | etot = -13.2825375937692 +70000 ekin = 2.83393040716448 | erot = 3.02662959649683 | epot = -19.1430975975577 | etot = -13.2825375938964 +71000 ekin = 2.72793726696335 | erot = 3.2813399428617 | epot = -19.2918148038566 | etot = -13.2825375940315 +72000 ekin = 2.62902971043607 | erot = 3.54239819983169 | epot = -19.4539655044244 | etot = -13.2825375941566 +73000 ekin = 2.53808722042867 | erot = 3.80701983458538 | epot = -19.6276446493623 | etot = -13.2825375943483 +74000 ekin = 2.455928655269 | erot = 4.07171344127425 | epot = -19.8101796911565 | etot = -13.2825375946133 +75000 ekin = 2.3833072864543 | erot = 4.33220600221137 | epot = -19.9980508835341 | etot = -13.2825375948685 +76000 ekin = 2.32085819246822 | erot = 4.58430888321152 | epot = -20.1877046708087 | etot = -13.2825375951289 +77000 ekin = 2.26905284041982 | erot = 4.82394209159272 | epot = -20.3755325274045 | etot = -13.2825375953919 +78000 ekin = 2.2281821557978 | erot = 5.04720004762901 | epot = -20.5579197990814 | etot = -13.2825375956545 +79000 ekin = 2.19835990746566 | erot = 5.25044819004335 | epot = -20.731345693396 | etot = -13.282537595887 +80000 ekin = 2.17954213158759 | erot = 5.43056087724128 | epot = -20.892640604912 | etot = -13.2825375960832 +81000 ekin = 2.17154912845093 | erot = 5.58515654974166 | epot = -21.0392432744259 | etot = -13.2825375962333 +82000 ekin = 2.17396051633407 | erot = 5.7125507021892 | epot = -21.1690488148909 | etot = -13.2825375963676 +83000 ekin = 2.18608268543525 | erot = 5.81159389139857 | epot = -21.2802141733998 | etot = -13.282537596566 +84000 ekin = 2.2069405579712 | erot = 5.88143457462831 | epot = -21.3709127292228 | etot = -13.2825375966233 +85000 ekin = 2.2355007346892 | erot = 5.92248473361667 | epot = -21.440523064944 | etot = -13.2825375966382 +86000 ekin = 2.27071025957252 | erot = 5.93583657914492 | epot = -21.4890844353356 | etot = -13.2825375966181 +87000 ekin = 2.31151705668581 | erot = 5.92306118835155 | epot = -21.5171158416081 | etot = -13.2825375965708 +88000 ekin = 2.35689880582412 | erot = 5.88606517856673 | epot = -21.525501580893 | etot = -13.2825375965021 +89000 ekin = 2.40589192121148 | erot = 5.82697176767419 | epot = -21.5154012853016 | etot = -13.2825375964159 +90000 ekin = 2.45762089189535 | erot = 5.74803678246179 | epot = -21.4881952706708 | etot = -13.2825375963137 +91000 ekin = 2.51132727735695 | erot = 5.65159908896414 | epot = -21.4454639625169 | etot = -13.2825375961958 +92000 ekin = 2.56639616299259 | erot = 5.54005576567966 | epot = -21.3889895247342 | etot = -13.282537596062 +93000 ekin = 2.62237587147962 | erot = 5.41584923925671 | epot = -21.3207627066499 | etot = -13.2825375959136 +94000 ekin = 2.67898536287491 | erot = 5.28145076624188 | epot = -21.2429737248702 | etot = -13.2825375957534 +95000 ekin = 2.73610698777088 | erot = 5.13933222478715 | epot = -21.1579768081439 | etot = -13.2825375955858 +96000 ekin = 2.79376736409348 | erot = 4.991923519611 | epot = -21.0682284791224 | etot = -13.2825375954179 +97000 ekin = 2.8520975917789 | erot = 4.84155102931962 | epot = -20.9761862163567 | etot = -13.2825375952582 +98000 ekin = 2.91128043087791 | erot = 4.69036811429532 | epot = -20.8841861402883 | etot = -13.2825375951151 +99000 ekin = 2.97148865716348 | erot = 4.54028690688379 | epot = -20.7943131590444 | etot = -13.2825375949971 +100000 ekin = 3.03281936548472 | erot = 4.39291958377954 | epot = -20.7082765441749 | etot = -13.2825375949107 +101000 ekin = 3.09523162855504 | erot = 4.24953761553679 | epot = -20.6273068389522 | etot = -13.2825375948604 +102000 ekin = 3.15849350649721 | erot = 4.11105261279871 | epot = -20.5520837141442 | etot = -13.2825375948483 +103000 ekin = 3.22212928739638 | erot = 3.97803233781106 | epot = -20.4826992200828 | etot = -13.2825375948753 +104000 ekin = 3.28539028419999 | erot = 3.85073569994574 | epot = -20.4186635790808 | etot = -13.2825375949351 +105000 ekin = 3.34731475817757 | erot = 3.72912316717803 | epot = -20.3589755203793 | etot = -13.2825375950237 +106000 ekin = 3.4067279473086 | erot = 3.61292637549551 | epot = -20.3021919179394 | etot = -13.2825375951353 +107000 ekin = 3.46228544964883 | erot = 3.5017039548605 | epot = -20.246526999772 | etot = -13.2825375952626 +108000 ekin = 3.51253156080077 | erot = 3.39489824023761 | epot = -20.1899673964364 | etot = -13.2825375953981 +109000 ekin = 3.55597480315873 | erot = 3.29187299703765 | epot = -20.1303853957321 | etot = -13.2825375955357 +110000 ekin = 3.59118238705146 | erot = 3.19193918351245 | epot = -20.0656591662303 | etot = -13.2825375956664 +111000 ekin = 3.61687343778638 | erot = 3.09439958031605 | epot = -19.9938106138842 | etot = -13.2825375957818 +112000 ekin = 3.63202144077084 | erot = 2.99858073408885 | epot = -19.9131397707328 | etot = -13.2825375958731 +113000 ekin = 3.63595677604976 | erot = 2.9038679642207 | epot = -19.8223623362017 | etot = -13.2825375959313 +114000 ekin = 3.62846110509018 | erot = 2.80974594394126 | epot = -19.7207446449798 | etot = -13.2825375959483 +115000 ekin = 3.60984333606122 | erot = 2.71584476484558 | epot = -19.6082256968244 | etot = -13.2825375959176 +116000 ekin = 3.58098592946299 | erot = 2.62198860618916 | epot = -19.4855121314887 | etot = -13.2825375958366 +117000 ekin = 3.54334240221404 | erot = 2.52827901424375 | epot = -19.3541590121477 | etot = -13.2825375956899 +118000 ekin = 3.49891828359516 | erot = 2.43512420844403 | epot = -19.216580087547 | etot = -13.2825375955078 +119000 ekin = 3.45018316481891 | erot = 2.34313144179019 | epot = -19.0758522018958 | etot = -13.2825375952867 +120000 ekin = 3.39991853306434 | erot = 2.25319419875649 | epot = -18.9356503268596 | etot = -13.2825375950388 +121000 ekin = 3.3510515204902 | erot = 2.16646597387207 | epot = -18.800055089141 | etot = -13.2825375947787 +122000 ekin = 3.30648176977496 | erot = 2.08430580540005 | epot = -18.6733251696956 | etot = -13.2825375945206 +123000 ekin = 3.26892966156092 | erot = 2.00820635396395 | epot = -18.5596736098009 | etot = -13.282537594276 +124000 ekin = 3.24083330103916 | erot = 1.93971532774634 | epot = -18.4630862228367 | etot = -13.2825375940512 +125000 ekin = 3.22476145827508 | erot = 1.88029581293259 | epot = -18.3875948633982 | etot = -13.2825375921906 +126000 ekin = 3.14878052704874 | erot = 1.84062475589788 | epot = -18.2719429098057 | etot = -13.282537626859 +127000 ekin = 2.94943277103419 | erot = 1.886595427589 | epot = -18.1185657735804 | etot = -13.2825375749572 +128000 ekin = 3.16220879321477 | erot = 1.96338946783263 | epot = -18.4081359062158 | etot = -13.2825376451684 +129000 ekin = 3.31015030132664 | erot = 1.94720836362437 | epot = -18.5398963214834 | etot = -13.2825376565324 +130000 ekin = 3.4497203872454 | erot = 1.9263351056887 | epot = -18.6585931496325 | etot = -13.2825376566984 +131000 ekin = 3.58872168957069 | erot = 1.90769906106666 | epot = -18.7789584074301 | etot = -13.2825376567928 +132000 ekin = 3.72319125317242 | erot = 1.89293715413342 | epot = -18.8986660641589 | etot = -13.2825376568531 +133000 ekin = 3.84978251755378 | erot = 1.88373597103185 | epot = -19.0160561454729 | etot = -13.2825376568873 +134000 ekin = 3.96557984951709 | erot = 1.88171908502832 | epot = -19.1298365915084 | etot = -13.282537656963 +135000 ekin = 4.06807957718157 | erot = 1.88790714285761 | epot = -19.2385243770752 | etot = -13.282537657036 +136000 ekin = 4.15531911327293 | erot = 1.90286269173109 | epot = -19.340719462101 | etot = -13.282537657097 +137000 ekin = 4.22592766896957 | erot = 1.92681130724409 | epot = -19.4352766333493 | etot = -13.2825376571357 +138000 ekin = 4.27918313097991 | erot = 1.95973390207695 | epot = -19.5214546902016 | etot = -13.2825376571448 +139000 ekin = 4.31500256681567 | erot = 2.00154238231131 | epot = -19.59908260621 | etot = -13.2825376570831 +140000 ekin = 4.33403278412092 | erot = 2.05223040229202 | epot = -19.6688008434056 | etot = -13.2825376569926 +141000 ekin = 4.33751047770786 | erot = 2.11180924821132 | epot = -19.7318573827854 | etot = -13.2825376568662 +142000 ekin = 4.32708478663564 | erot = 2.18042096416689 | epot = -19.7900434075179 | etot = -13.2825376567154 +143000 ekin = 4.30467959787724 | erot = 2.25833701673724 | epot = -19.8455542711563 | etot = -13.2825376565418 +144000 ekin = 4.27235382259247 | erot = 2.34595165411789 | epot = -19.9008431331009 | etot = -13.2825376563906 +145000 ekin = 4.23214636981244 | erot = 2.44344334214718 | epot = -19.9581273682268 | etot = -13.2825376562672 +146000 ekin = 4.18594231916929 | erot = 2.55071340549331 | epot = -20.0191933808486 | etot = -13.2825376561861 +147000 ekin = 4.13537962661592 | erot = 2.66728850163241 | epot = -20.0852057844046 | etot = -13.2825376561563 +148000 ekin = 4.08179900889712 | erot = 2.79223549069442 | epot = -20.1565721557729 | etot = -13.2825376561813 +149000 ekin = 4.02623498472322 | erot = 2.9241198689985 | epot = -20.232892509982 | etot = -13.2825376562603 +150000 ekin = 3.96943958307703 | erot = 3.06100347347629 | epot = -20.3129807129424 | etot = -13.2825376563891 +151000 ekin = 3.91192645323282 | erot = 3.20047132483819 | epot = -20.3949354346329 | etot = -13.2825376565619 +152000 ekin = 3.85402372610883 | erot = 3.33967877480172 | epot = -20.4762401576828 | etot = -13.2825376567723 +153000 ekin = 3.79592773401783 | erot = 3.47541715770412 | epot = -20.5538825487337 | etot = -13.2825376570117 +154000 ekin = 3.73775530704034 | erot = 3.60420547216072 | epot = -20.6244984364701 | etot = -13.282537657269 +155000 ekin = 3.6795979102985 | erot = 3.7224221778291 | epot = -20.6845577456561 | etot = -13.2825376575285 +156000 ekin = 3.62158147939218 | erot = 3.82649073830497 | epot = -20.7306098754663 | etot = -13.2825376577691 +157000 ekin = 3.5639362554113 | erot = 3.91312084630063 | epot = -20.7595947596784 | etot = -13.2825376579665 +158000 ekin = 3.50707329925225 | erot = 3.9795873650006 | epot = -20.7691983223484 | etot = -13.2825376580955 +159000 ekin = 3.45165682738659 | erot = 4.02400734849606 | epot = -20.7582018340186 | etot = -13.282537658136 +160000 ekin = 3.39865532558911 | erot = 4.04555903021673 | epot = -20.7267520138832 | etot = -13.2825376580774 +161000 ekin = 3.34935406486443 | erot = 4.04458967179415 | epot = -20.6764813945808 | etot = -13.2825376579222 +162000 ekin = 3.30532015421541 | erot = 4.02258247379577 | epot = -20.6104402856967 | etot = -13.2825376576855 +163000 ekin = 3.26831809803593 | erot = 3.9819866935813 | epot = -20.5328424490087 | etot = -13.2825376573915 +164000 ekin = 3.24018500158399 | erot = 3.92594872656713 | epot = -20.4486713852208 | etot = -13.2825376570696 +165000 ekin = 3.22267663501631 | erot = 3.85799639398367 | epot = -20.3632106857524 | etot = -13.2825376567524 +166000 ekin = 3.21735668268678 | erot = 3.78179957337381 | epot = -20.2816939123395 | etot = -13.2825376562789 +167000 ekin = 3.22508554133862 | erot = 3.70216421851936 | epot = -20.2097874159612 | etot = -13.2825376561032 +168000 ekin = 3.24596106315348 | erot = 3.62279974210031 | epot = -20.1512984612673 | etot = -13.2825376560135 +169000 ekin = 3.27955383501624 | erot = 3.54538235194483 | epot = -20.1074738429831 | etot = -13.282537656022 +170000 ekin = 3.32466734771662 | erot = 3.47077759716888 | epot = -20.0779826010138 | etot = -13.2825376561283 +171000 ekin = 3.37937800793516 | erot = 3.39904334979718 | epot = -20.0609590140454 | etot = -13.282537656313 +172000 ekin = 3.44119436380901 | erot = 3.32956363469228 | epot = -20.0532956550473 | etot = -13.282537656546 +173000 ekin = 3.50731985302141 | erot = 3.26128359452907 | epot = -20.0511411043353 | etot = -13.2825376567848 +174000 ekin = 3.57497712060583 | erot = 3.19303082809352 | epot = -20.050545605684 | etot = -13.2825376569846 +175000 ekin = 3.64173116724552 | erot = 3.12386956099455 | epot = -20.0481383853484 | etot = -13.2825376571083 +176000 ekin = 3.70574771913082 | erot = 3.05341479574277 | epot = -20.0417001720058 | etot = -13.2825376571322 +177000 ekin = 3.7659388805688 | erot = 2.98204284338451 | epot = -20.0305193810053 | etot = -13.282537657052 +178000 ekin = 3.82196164475694 | erot = 2.91094638159342 | epot = -20.015445683236 | etot = -13.2825376568857 +179000 ekin = 3.87411507697524 | erot = 2.84204110116973 | epot = -19.9986938347994 | etot = -13.2825376566544 +180000 ekin = 3.92317967933193 | erot = 2.7777395342816 | epot = -19.9834568700068 | etot = -13.2825376563932 +181000 ekin = 3.97015764234382 | erot = 2.72070235461324 | epot = -19.9733976530853 | etot = -13.2825376561282 +182000 ekin = 4.01610171617511 | erot = 2.6734984016926 | epot = -19.9721377738014 | etot = -13.2825376559337 +183000 ekin = 4.06177363427731 | erot = 2.63812245871493 | epot = -19.9824337488135 | etot = -13.2825376558213 +184000 ekin = 4.10756653677024 | erot = 2.61575603465066 | epot = -20.0058602272097 | etot = -13.2825376557888 +185000 ekin = 4.15354652964132 | erot = 2.60670565064911 | epot = -20.042789836128 | etot = -13.2825376558376 +186000 ekin = 4.19945391072101 | erot = 2.61036353554316 | epot = -20.0923551022269 | etot = -13.2825376559628 +187000 ekin = 4.24473107430636 | erot = 2.62524898284916 | epot = -20.1525177133095 | etot = -13.282537656154 +188000 ekin = 4.28856799818784 | erot = 2.6491184592848 | epot = -20.2202241138693 | etot = -13.2825376563966 +189000 ekin = 4.33007364399125 | erot = 2.67919947077837 | epot = -20.291810771393 | etot = -13.2825376566233 +190000 ekin = 4.36845326745518 | erot = 2.71241964780781 | epot = -20.3634105721979 | etot = -13.282537656935 +191000 ekin = 4.40242074847429 | erot = 2.74530093921263 | epot = -20.4302593449101 | etot = -13.2825376572232 +192000 ekin = 4.43037880288296 | erot = 2.7745540103848 | epot = -20.4874704712234 | etot = -13.2825376579557 +193000 ekin = 4.44834510305263 | erot = 2.79692081275968 | epot = -20.5278035740366 | etot = -13.2825376582243 +194000 ekin = 4.45438337861284 | erot = 2.80974801333328 | epot = -20.5466690503491 | etot = -13.282537658403 +195000 ekin = 4.44752201417202 | erot = 2.81136444003046 | epot = -20.5414241126779 | etot = -13.2825376584754 +196000 ekin = 4.42737187905048 | erot = 2.80121240437724 | epot = -20.5111219418607 | etot = -13.282537658433 +197000 ekin = 4.39418615090619 | erot = 2.77991547931436 | epot = -20.4566392884965 | etot = -13.282537658276 +198000 ekin = 4.3488852650834 | erot = 2.74924294053029 | epot = -20.3806658636271 | etot = -13.2825376580134 +199000 ekin = 4.29304006378848 | erot = 2.71196807404358 | epot = -20.2875457954965 | etot = -13.2825376576645 +200000 ekin = 4.22880362118172 | erot = 2.67162662745845 | epot = -20.1829679058976 | etot = -13.2825376572574 +201000 ekin = 4.15878346301308 | erot = 2.6321913339107 | epot = -20.0735124537522 | etot = -13.2825376568284 +202000 ekin = 4.08585235174777 | erot = 2.59768848811556 | epot = -19.9660784962823 | etot = -13.2825376564189 +203000 ekin = 4.01290418154392 | erot = 2.5717916467484 | epot = -19.8672334843641 | etot = -13.2825376560718 +204000 ekin = 3.94257872967226 | erot = 2.55743320243961 | epot = -19.7825495879379 | etot = -13.282537655826 +205000 ekin = 3.87698859849794 | erot = 2.55647506167819 | epot = -19.7160013158883 | etot = -13.2825376557122 +206000 ekin = 3.81748743469197 | erot = 2.56947517652852 | epot = -19.6695002669682 | etot = -13.2825376557477 +207000 ekin = 3.76451595610833 | erot = 2.59557970374943 | epot = -19.6426333157917 | etot = -13.2825376559339 +208000 ekin = 3.71755329412155 | erot = 2.63256413547948 | epot = -19.6326550858542 | etot = -13.2825376562531 +209000 ekin = 3.6751895684106 | erot = 2.67704133017555 | epot = -19.6347685552539 | etot = -13.2825376566678 +210000 ekin = 3.63532366958123 | erot = 2.72484401425475 | epot = -19.6427053409575 | etot = -13.2825376571215 +211000 ekin = 3.59547812025537 | erot = 2.77156531006635 | epot = -19.6495810878665 | etot = -13.2825376575447 +212000 ekin = 3.5532013388674 | erot = 2.8131934632015 | epot = -19.648932459936 | etot = -13.2825376578671 +213000 ekin = 3.5064976129211 | erot = 2.84671880107505 | epot = -19.6357540720302 | etot = -13.282537658034 +214000 ekin = 3.45419694129118 | erot = 2.87055671325296 | epot = -19.6072913125676 | etot = -13.2825376580234 +215000 ekin = 3.3961705526571 | erot = 2.8846579012024 | epot = -19.5633661117116 | etot = -13.2825376578521 +216000 ekin = 3.33333457774708 | erot = 2.89027487492533 | epot = -19.5061471102412 | etot = -13.2825376575688 +217000 ekin = 3.26237078851755 | erot = 2.88652329141154 | epot = -19.4314317899048 | etot = -13.2825377099757 +218000 ekin = 3.06041269207635 | erot = 2.81741383451267 | epot = -19.1603641969459 | etot = -13.2825376703568 +219000 ekin = 2.93316276967062 | erot = 2.8446025024716 | epot = -19.0603029343603 | etot = -13.2825376622181 +220000 ekin = 2.96128614843698 | erot = 2.98904145664669 | epot = -19.2328653086382 | etot = -13.2825377035546 +221000 ekin = 2.90913828063349 | erot = 3.0370109417033 | epot = -19.2286868797594 | etot = -13.2825376574226 +222000 ekin = 2.84227376945866 | erot = 3.05603303801694 | epot = -19.1808444650464 | etot = -13.2825376575708 +223000 ekin = 2.78062900949204 | erot = 3.0623214454287 | epot = -19.1254881126305 | etot = -13.2825376577097 +224000 ekin = 2.72480461600036 | erot = 3.05323876331587 | epot = -19.0605810371255 | etot = -13.2825376578093 +225000 ekin = 2.67532541220325 | erot = 3.02684795807176 | epot = -18.9847110281109 | etot = -13.2825376578359 +226000 ekin = 2.63276163036943 | erot = 2.98227164387593 | epot = -18.8975709320212 | etot = -13.2825376577758 +227000 ekin = 2.59776959648577 | erot = 2.91985728396334 | epot = -18.8001645380875 | etot = -13.2825376576384 +228000 ekin = 2.57104335950892 | erot = 2.84110209326691 | epot = -18.6946831102272 | etot = -13.2825376574514 +229000 ekin = 2.55319781380138 | erot = 2.74837649564534 | epot = -18.5841119666977 | etot = -13.282537657251 +230000 ekin = 2.54463522127686 | erot = 2.64454432367535 | epot = -18.4717172020198 | etot = -13.2825376570676 +231000 ekin = 2.54546021784621 | erot = 2.53260284792485 | epot = -18.3606007226861 | etot = -13.282537656915 +232000 ekin = 2.55549307881088 | erot = 2.41545023211296 | epot = -18.2534809677097 | etot = -13.2825376567859 +233000 ekin = 2.57438548648739 | erot = 2.29583418255703 | epot = -18.1527573257026 | etot = -13.2825376566582 +234000 ekin = 2.60178443029265 | erot = 2.17645519655967 | epot = -18.0607772833614 | etot = -13.2825376565091 +235000 ekin = 2.63745218021159 | erot = 2.06012244390588 | epot = -17.9801122804484 | etot = -13.2825376563309 +236000 ekin = 2.68126373962457 | erot = 1.94983176913329 | epot = -17.913633164896 | etot = -13.2825376561382 +237000 ekin = 2.73306880567091 | erot = 1.84868049785708 | epot = -17.8642869594909 | etot = -13.2825376559629 +238000 ekin = 2.79247907581072 | erot = 1.75962709169619 | epot = -17.8346438233477 | etot = -13.2825376558408 +239000 ekin = 2.8586759443782 | erot = 1.68518476454599 | epot = -17.8263983647219 | etot = -13.2825376557977 +240000 ekin = 2.93031183915977 | erot = 1.62715662270393 | epot = -17.8400061177073 | etot = -13.2825376558436 +241000 ekin = 3.00552986743725 | erot = 1.58648515289343 | epot = -17.8745526763034 | etot = -13.2825376559727 +242000 ekin = 3.0820836546572 | erot = 1.56323726723208 | epot = -17.9278585780555 | etot = -13.2825376561662 +243000 ekin = 3.15752262719342 | erot = 1.5567113441869 | epot = -17.9967716277771 | etot = -13.2825376563968 +244000 ekin = 3.22940955213828 | erot = 1.56564064462198 | epot = -18.0775878533929 | etot = -13.2825376566326 +245000 ekin = 3.29554303953914 | erot = 1.58846457359926 | epot = -18.1665452699782 | etot = -13.2825376568398 +246000 ekin = 3.35415939736843 | erot = 1.62363159705077 | epot = -18.2603286514088 | etot = -13.2825376569896 +247000 ekin = 3.40408574270612 | erot = 1.6698832561101 | epot = -18.3565066558791 | etot = -13.2825376570629 +248000 ekin = 3.44481663263181 | erot = 1.72645823945308 | epot = -18.4538125291412 | etot = -13.2825376570563 +249000 ekin = 3.4764966325555 | erot = 1.79316293261092 | epot = -18.5521972221498 | etot = -13.2825376569834 +250000 ekin = 3.4998119290067 | erot = 1.87028571125164 | epot = -18.6526352971293 | etot = -13.2825376568709 +251000 ekin = 3.51581851748171 | erot = 1.95837689015822 | epot = -18.7567330643924 | etot = -13.2825376567524 +252000 ekin = 3.52575126869464 | erot = 2.05795546201286 | epot = -18.8662443873663 | etot = -13.2825376566588 +253000 ekin = 3.53086049262785 | erot = 2.16922084359604 | epot = -18.9826189928353 | etot = -13.2825376566114 +254000 ekin = 3.53230924463609 | erot = 2.29183768672779 | epot = -19.1066845879831 | etot = -13.2825376566192 +255000 ekin = 3.53114146569382 | erot = 2.42483171779584 | epot = -19.2385108401683 | etot = -13.2825376566786 +256000 ekin = 3.5283101054313 | erot = 2.56659937924946 | epot = -19.3774471414593 | etot = -13.2825376567786 +257000 ekin = 3.52473759358279 | erot = 2.71500399460032 | epot = -19.5222792450876 | etot = -13.2825376569044 +258000 ekin = 3.52137545667859 | erot = 2.86751445186624 | epot = -19.6714275655892 | etot = -13.2825376570444 +259000 ekin = 3.51923070409532 | erot = 3.02134046698889 | epot = -19.8231088282769 | etot = -13.2825376571927 +260000 ekin = 3.51933841084553 | erot = 3.17353025732541 | epot = -19.9754063255224 | etot = -13.2825376573514 +261000 ekin = 3.52267851350856 | erot = 3.32101670247704 | epot = -20.1262328735147 | etot = -13.2825376575291 +262000 ekin = 3.53003333480896 | erot = 3.46062452427896 | epot = -20.273195516825 | etot = -13.2825376577371 +263000 ekin = 3.54180424035152 | erot = 3.58907231404775 | epot = -20.413414212382 | etot = -13.2825376579827 +264000 ekin = 3.55787447685305 | erot = 3.70301127793477 | epot = -20.5434234130524 | etot = -13.2825376582646 +265000 ekin = 3.57751330913344 | erot = 3.7991542896344 | epot = -20.659205257334 | etot = -13.2825376585661 +266000 ekin = 3.59938201293793 | erot = 3.87452595150114 | epot = -20.7564456232931 | etot = -13.2825376588541 +267000 ekin = 3.62167235822875 | erot = 3.92682901662434 | epot = -20.8310390339348 | etot = -13.2825376590817 +268000 ekin = 3.64237343768071 | erot = 3.95486700975834 | epot = -20.8797781066388 | etot = -13.2825376591998 +269000 ekin = 3.65961533754883 | erot = 3.95890941485168 | epot = -20.901062411575 | etot = -13.2825376591745 +270000 ekin = 3.67198713217814 | erot = 3.94085700806684 | epot = -20.8953817992463 | etot = -13.2825376590013 +271000 ekin = 3.67872329079258 | erot = 3.90410726329523 | epot = -20.8653682127982 | etot = -13.2825376587104 +272000 ekin = 3.67969720542176 | erot = 3.85312017496781 | epot = -20.8153550387471 | etot = -13.2825376583575 +273000 ekin = 3.67523785304564 | erot = 3.79279347421287 | epot = -20.7505689852647 | etot = -13.2825376580062 +274000 ekin = 3.66585545030596 | erot = 3.72781503527706 | epot = -20.6762081432927 | etot = -13.2825376577096 +275000 ekin = 3.65198266149159 | erot = 3.66213927987052 | epot = -20.5966595988631 | etot = -13.282537657501 +276000 ekin = 3.633806837076 | erot = 3.598661459447 | epot = -20.5150059539148 | etot = -13.2825376573918 +277000 ekin = 3.61121443635146 | erot = 3.53909052619933 | epot = -20.4328426199275 | etot = -13.2825376573767 +278000 ekin = 3.58382533557885 | erot = 3.48398196201195 | epot = -20.3503449550305 | etot = -13.2825376574397 +279000 ekin = 3.55107927466721 | erot = 3.4328876768366 | epot = -20.2665046090618 | etot = -13.282537657558 +280000 ekin = 3.51234648871563 | erot = 3.38459301004919 | epot = -20.1794771564681 | etot = -13.2825376577033 +281000 ekin = 3.46705217022193 | erot = 3.33742016501543 | epot = -20.0870099930804 | etot = -13.282537657843 +282000 ekin = 3.4148174354963 | erot = 3.28957539031067 | epot = -19.98693048375 | etot = -13.2825376579431 +283000 ekin = 3.3556172386103 | erot = 3.23950140187567 | epot = -19.877656298458 | etot = -13.282537657972 +284000 ekin = 3.28993990743714 | erot = 3.18617834963481 | epot = -19.7586559149802 | etot = -13.2825376579083 +285000 ekin = 3.21891605429293 | erot = 3.12930993710548 | epot = -19.6307636491448 | etot = -13.2825376577464 +286000 ekin = 3.14439051761724 | erot = 3.06934998331701 | epot = -19.4962781582955 | etot = -13.2825376573613 +287000 ekin = 3.06960009495595 | erot = 3.00728050107418 | epot = -19.3594182531578 | etot = -13.2825376571276 +288000 ekin = 2.99759349423582 | erot = 2.94413656453561 | epot = -19.2242677156211 | etot = -13.2825376568497 +289000 ekin = 2.9312259032696 | erot = 2.88109280424398 | epot = -19.0948563640673 | etot = -13.2825376565537 +290000 ekin = 2.87364775959538 | erot = 2.81936189019795 | epot = -18.9755473060557 | etot = -13.2825376562624 +291000 ekin = 2.82808392253236 | erot = 2.76008269212129 | epot = -18.8707042706456 | etot = -13.2825376559919 +292000 ekin = 2.79759576436007 | erot = 2.70430482357457 | epot = -18.7844382436883 | etot = -13.2825376557537 +293000 ekin = 2.78483509079594 | erot = 2.65304729582258 | epot = -18.7204200421757 | etot = -13.2825376555571 +294000 ekin = 2.79179688861819 | erot = 2.6073808528377 | epot = -18.6817153968698 | etot = -13.2825376554139 +295000 ekin = 2.81957934527721 | erot = 2.56847294066555 | epot = -18.6705899412834 | etot = -13.2825376553406 +296000 ekin = 2.8680999060561 | erot = 2.53696733690384 | epot = -18.6876048985713 | etot = -13.2825376556114 +297000 ekin = 2.93560102202648 | erot = 2.51254790532835 | epot = -18.7306865831678 | etot = -13.282537655813 +298000 ekin = 3.01880409347916 | erot = 2.49548083197819 | epot = -18.7968225815706 | etot = -13.2825376561132 +299000 ekin = 3.11317674937778 | erot = 2.48585279572497 | epot = -18.8815672015859 | etot = -13.2825376564832 +300000 ekin = 3.21328607489953 | erot = 2.48363458984354 | epot = -18.9794583216121 | etot = -13.2825376568691 +301000 ekin = 3.31333985043737 | erot = 2.48892965616517 | epot = -19.0848071638044 | etot = -13.2825376572019 +302000 ekin = 3.40783628219689 | erot = 2.50232511253499 | epot = -19.1926990521496 | etot = -13.2825376574178 +303000 ekin = 3.49218145837487 | erot = 2.52518642841966 | epot = -19.2999055442772 | etot = -13.2825376574827 +304000 ekin = 3.56312110363183 | erot = 2.55971045465174 | epot = -19.40536921569 | etot = -13.2825376574064 +305000 ekin = 3.61888774143317 | erot = 2.60863169692503 | epot = -19.5100570955986 | etot = -13.2825376572404 +306000 ekin = 3.65906113322132 | erot = 2.67462381277541 | epot = -19.6162226030555 | etot = -13.2825376570587 +307000 ekin = 3.68422703808102 | erot = 2.75956355882423 | epot = -19.7263282538406 | etot = -13.2825376569354 +308000 ekin = 3.69555713019525 | erot = 2.8638613267912 | epot = -19.8419561139128 | etot = -13.2825376569263 +309000 ekin = 3.69442216794192 | erot = 2.98601798220163 | epot = -19.9629778072027 | etot = -13.2825376570592 +310000 ekin = 3.68211177280713 | erot = 3.12248873496362 | epot = -20.0871381651019 | etot = -13.2825376573311 +311000 ekin = 3.65969154495059 | erot = 3.2678638211702 | epot = -20.2100930238326 | etot = -13.2825376577118 +312000 ekin = 3.62799191203365 | erot = 3.41533011396099 | epot = -20.3258596841441 | etot = -13.2825376581495 +313000 ekin = 3.58770577443554 | erot = 3.55735172711468 | epot = -20.4275951601301 | etot = -13.2825376585799 +314000 ekin = 3.53954680683451 | erot = 3.68647834911027 | epot = -20.5085628148818 | etot = -13.282537658937 +315000 ekin = 3.4844173114834 | erot = 3.79616777476322 | epot = -20.5631227454116 | etot = -13.282537659165 +316000 ekin = 3.42353216211074 | erot = 3.88149414080693 | epot = -20.5875639621475 | etot = -13.2825376592299 +317000 ekin = 3.35845872751502 | erot = 3.93962315500785 | epot = -20.5806195416482 | etot = -13.2825376591254 +318000 ekin = 3.2910554651844 | erot = 3.96997627515888 | epot = -20.5435693992165 | etot = -13.2825376588732 +319000 ekin = 3.223320732024 | erot = 3.97407140328373 | epot = -20.479929793824 | etot = -13.2825376585163 +320000 ekin = 3.15718962490234 | erot = 3.9550982666567 | epot = -20.3948255496666 | etot = -13.2825376581075 +321000 ekin = 3.09432530925327 | erot = 3.91739375694779 | epot = -20.2942567238311 | etot = -13.28253765763 +322000 ekin = 3.03585792728448 | erot = 3.86620572599247 | epot = -20.1846013105892 | etot = -13.2825376573123 +323000 ekin = 2.98241823057113 | erot = 3.80588679425271 | epot = -20.0708426818646 | etot = -13.2825376570408 +324000 ekin = 2.93426965651669 | erot = 3.74025042750917 | epot = -19.9570577408439 | etot = -13.2825376568181 +325000 ekin = 2.89141991680417 | erot = 3.67265058789432 | epot = -19.8466081613358 | etot = -13.2825376566373 +326000 ekin = 2.85377350486309 | erot = 3.60592095018933 | epot = -19.7422321115398 | etot = -13.2825376564874 +327000 ekin = 2.82127903352093 | erot = 3.54238718474863 | epot = -19.6462038746274 | etot = -13.2825376563578 +328000 ekin = 2.7940403019229 | erot = 3.4839107987806 | epot = -19.5604887570628 | etot = -13.2825376563592 +329000 ekin = 2.77197949436762 | erot = 3.43169110626222 | epot = -19.4862082569527 | etot = -13.2825376563229 +330000 ekin = 2.75494613632944 | erot = 3.38614869284798 | epot = -19.4236324854868 | etot = -13.2825376563094 +331000 ekin = 2.74315934445212 | erot = 3.34732307626857 | epot = -19.3730200770426 | etot = -13.2825376563219 +332000 ekin = 2.73688271481215 | erot = 3.3148484337223 | epot = -19.3342688048984 | etot = -13.282537656364 +333000 ekin = 2.73633973950942 | erot = 3.28798960596993 | epot = -19.306867001918 | etot = -13.2825376564386 +334000 ekin = 2.74163678826744 | erot = 3.26568447791269 | epot = -19.2898589227258 | etot = -13.2825376565456 +335000 ekin = 2.75270974558534 | erot = 3.24660647154451 | epot = -19.2818538738101 | etot = -13.2825376566802 +336000 ekin = 2.76930297431775 | erot = 3.22925893950186 | epot = -19.2810995706518 | etot = -13.2825376568322 +337000 ekin = 2.79098432744158 | erot = 3.21211025351894 | epot = -19.2856322379462 | etot = -13.2825376569857 +338000 ekin = 2.81719266282506 | erot = 3.19377253885645 | epot = -19.2935028588025 | etot = -13.282537657121 +339000 ekin = 2.84730801445539 | erot = 3.17321131001621 | epot = -19.3030569816891 | etot = -13.2825376572175 +340000 ekin = 2.88072770851369 | erot = 3.14995757252084 | epot = -19.3132229382919 | etot = -13.2825376572574 +341000 ekin = 2.91693042220102 | erot = 3.12427992089927 | epot = -19.3237480003323 | etot = -13.282537657232 +342000 ekin = 2.95550483676992 | erot = 3.09726362719681 | epot = -19.3353061211116 | etot = -13.2825376571449 +343000 ekin = 2.9961267955816 | erot = 3.07075651726459 | epot = -19.3494209698604 | etot = -13.2825376570142 +344000 ekin = 3.03848111852457 | erot = 3.04717169214071 | epot = -19.3681904675347 | etot = -13.2825376568694 +345000 ekin = 3.08214069495797 | erot = 3.02917600552114 | epot = -19.3938543572237 | etot = -13.2825376567446 +346000 ekin = 3.12643023842184 | erot = 3.019323916367 | epot = -19.4282918114614 | etot = -13.2825376566725 +347000 ekin = 3.17030571950563 | erot = 3.01970377197954 | epot = -19.4725471481646 | etot = -13.2825376566794 +348000 ekin = 3.21227615188227 | erot = 3.03164750475753 | epot = -19.5264613134215 | etot = -13.2825376567817 +349000 ekin = 3.25037907572045 | erot = 3.05552302028484 | epot = -19.5884397529928 | etot = -13.2825376569875 +350000 ekin = 3.28221302801698 | erot = 3.090612077422 | epot = -19.655362762734 | etot = -13.282537657295 +351000 ekin = 3.30503586845675 | erot = 3.13508039752096 | epot = -19.7226539236659 | etot = -13.2825376576882 +352000 ekin = 3.31595350171735 | erot = 3.18605925818043 | epot = -19.7845504180312 | etot = -13.2825376581334 +353000 ekin = 3.31222586318789 | erot = 3.2398547104606 | epot = -19.8346182322276 | etot = -13.2825376585791 +354000 ekin = 3.29169173965575 | erot = 3.29228360641242 | epot = -19.8665130050276 | etot = -13.2825376589594 +355000 ekin = 3.25327251248046 | erot = 3.33911881639371 | epot = -19.8749289880786 | etot = -13.2825376592044 +356000 ekin = 3.19745645460935 | erot = 3.37659336434066 | epot = -19.8565874782071 | etot = -13.2825376592571 +357000 ekin = 3.12661218039488 | erot = 3.40186563883939 | epot = -19.8110154783303 | etot = -13.282537659096 +358000 ekin = 3.04496261886749 | erot = 3.41331336007688 | epot = -19.7408136376952 | etot = -13.2825376587508 +359000 ekin = 2.95811577563389 | erot = 3.41055161315594 | epot = -19.65120504709 | etot = -13.2825376583002 +360000 ekin = 2.87219670777466 | erot = 3.39416675335385 | epot = -19.5489011189775 | etot = -13.282537657849 +361000 ekin = 2.79279437102923 | erot = 3.36527462495985 | epot = -19.4406066534821 | etot = -13.282537657493 +362000 ekin = 2.7240341162549 | erot = 3.32507906116193 | epot = -19.331650834705 | etot = -13.2825376572881 +363000 ekin = 2.6680503223993 | erot = 3.27458936074052 | epot = -19.2251773403761 | etot = -13.2825376572363 +364000 ekin = 2.62498064266483 | erot = 3.21457203232936 | epot = -19.1220903322872 | etot = -13.282537657293 +365000 ekin = 2.59341335852256 | erot = 3.14571210015879 | epot = -19.0216631160705 | etot = -13.2825376573892 +366000 ekin = 2.57108401614146 | erot = 3.06888690043657 | epot = -18.9225085740357 | etot = -13.2825376574577 +367000 ekin = 2.55558493490922 | erot = 2.98543100060401 | epot = -18.8235535929648 | etot = -13.2825376574516 +368000 ekin = 2.54491188940874 | erot = 2.89729436784111 | epot = -18.7247439146015 | etot = -13.2825376573517 +369000 ekin = 2.53777310784828 | erot = 2.80704690677514 | epot = -18.6273576717881 | etot = -13.2825376571646 +370000 ekin = 2.53338825950351 | erot = 2.71819995751228 | epot = -18.5341258738832 | etot = -13.2825376568674 +371000 ekin = 2.53146597101795 | erot = 2.63443214139539 | epot = -18.4484357690378 | etot = -13.2825376566244 +372000 ekin = 2.53305224681573 | erot = 2.55818112001752 | epot = -18.3737710231763 | etot = -13.282537656343 +373000 ekin = 2.53983164211189 | erot = 2.49190590621672 | epot = -18.314275204369 | etot = -13.2825376560404 +374000 ekin = 2.5539361342706 | erot = 2.43803861080169 | epot = -18.2745124008035 | etot = -13.2825376557312 +375000 ekin = 2.57759599288755 | erot = 2.39898190221675 | epot = -18.2591155506456 | etot = -13.2825376555413 +376000 ekin = 2.61177868596779 | erot = 2.3771002007207 | epot = -18.2714165420646 | etot = -13.2825376553761 +377000 ekin = 2.65778740675903 | erot = 2.37359397109588 | epot = -18.313919033141 | etot = -13.2825376552861 +378000 ekin = 2.71669984604403 | erot = 2.38881656768454 | epot = -18.3880540690293 | etot = -13.2825376553007 +379000 ekin = 2.78887075408053 | erot = 2.42222171828729 | epot = -18.493630127821 | etot = -13.2825376554532 +380000 ekin = 2.8735893047097 | erot = 2.47221119730624 | epot = -18.6283381577863 | etot = -13.2825376557704 +381000 ekin = 2.96878304795772 | erot = 2.53604633164126 | epot = -18.7873670358596 | etot = -13.2825376562607 +382000 ekin = 3.07087981816342 | erot = 2.60989110069439 | epot = -18.9633085757602 | etot = -13.2825376569024 +383000 ekin = 3.17493836101257 | erot = 2.68903209116691 | epot = -19.1465081098174 | etot = -13.2825376576379 +384000 ekin = 3.27511217440233 | erot = 2.76828123033647 | epot = -19.3259310631177 | etot = -13.2825376583789 +385000 ekin = 3.36541347868712 | erot = 2.84251901104278 | epot = -19.4904701487519 | etot = -13.282537659022 +386000 ekin = 3.44062041949954 | erot = 2.90728609466352 | epot = -19.6304441736393 | etot = -13.2825376594762 +387000 ekin = 3.49708416826315 | erot = 2.95929717263814 | epot = -19.7389190005894 | etot = -13.2825376596881 +388000 ekin = 3.53320899932111 | erot = 2.99676007578797 | epot = -19.8125067347609 | etot = -13.2825376596518 +389000 ekin = 3.5495047719137 | erot = 3.01944441497906 | epot = -19.8514868462961 | etot = -13.2825376594033 +390000 ekin = 3.54826504042848 | erot = 3.02852374317564 | epot = -19.8593264426069 | etot = -13.2825376590028 +391000 ekin = 3.53302701092198 | erot = 3.02626577204788 | epot = -19.8418304414875 | etot = -13.2825376585177 +392000 ekin = 3.50797457908343 | erot = 3.01564117086773 | epot = -19.8061534079638 | etot = -13.2825376580127 +393000 ekin = 3.47739262395909 | erot = 2.99988985775782 | epot = -19.7598201392632 | etot = -13.2825376575463 +394000 ekin = 3.44522282252996 | erot = 2.98206454116529 | epot = -19.7098250208642 | etot = -13.282537657169 +395000 ekin = 3.41473630917387 | erot = 2.9645789212076 | epot = -19.6618528873007 | etot = -13.2825376569193 +396000 ekin = 3.38832727675903 | erot = 2.94881280953917 | epot = -19.6196777431179 | etot = -13.2825376568196 +397000 ekin = 3.36743033117465 | erot = 2.93484808693188 | epot = -19.5848160749774 | etot = -13.2825376568709 +398000 ekin = 3.35256101408384 | erot = 2.92141113768411 | epot = -19.5565098088173 | etot = -13.2825376570493 +399000 ekin = 3.34346845310144 | erot = 2.90607029857573 | epot = -19.5320764089866 | etot = -13.2825376573094 +400000 ekin = 3.33937255609437 | erot = 2.88568094014063 | epot = -19.5075911538258 | etot = -13.2825376575908 +401000 ekin = 3.33924190395899 | erot = 2.85700017339502 | epot = -19.4787797351863 | etot = -13.2825376578323 +402000 ekin = 3.34205998353892 | erot = 2.81733492843204 | epot = -19.441932569956 | etot = -13.282537657985 +403000 ekin = 3.34703246955511 | erot = 2.76507190137545 | epot = -19.394642028952 | etot = -13.2825376580215 +404000 ekin = 3.35370775612911 | erot = 2.69997817544774 | epot = -19.3362235895154 | etot = -13.2825376579385 +405000 ekin = 3.36200495975409 | erot = 2.62323862901266 | epot = -19.2677812465193 | etot = -13.2825376577526 +406000 ekin = 3.37216882210879 | erot = 2.53727277109617 | epot = -19.1919792506971 | etot = -13.2825376574921 +407000 ekin = 3.38467286642281 | erot = 2.44541531528747 | epot = -19.1126258389005 | etot = -13.2825376571902 +408000 ekin = 3.40009251679172 | erot = 2.35154628927638 | epot = -19.0341764629477 | etot = -13.2825376568796 +409000 ekin = 3.41896361161102 | erot = 2.25973253002432 | epot = -18.9612337982252 | etot = -13.2825376565899 +410000 ekin = 3.44163818667578 | erot = 2.17391337707833 | epot = -18.8980892201011 | etot = -13.282537656347 +411000 ekin = 3.46814489278265 | erot = 2.09764003834874 | epot = -18.8483225873038 | etot = -13.2825376561724 +412000 ekin = 3.49806473021384 | erot = 2.03386747107535 | epot = -18.8144698573718 | etot = -13.2825376560826 +413000 ekin = 3.53043538014641 | erot = 1.98479597299823 | epot = -18.7977690092331 | etot = -13.2825376560885 +414000 ekin = 3.5637005865262 | erot = 1.95176512736844 | epot = -18.7980033700874 | etot = -13.2825376561927 +415000 ekin = 3.59572274043577 | erot = 1.93521132484319 | epot = -18.8134717216665 | etot = -13.2825376563875 +416000 ekin = 3.62387476619239 | erot = 1.93470676736698 | epot = -18.8411191902125 | etot = -13.2825376566531 +417000 ekin = 3.64521944272459 | erot = 1.94909657754553 | epot = -18.8768536772273 | etot = -13.2825376569572 +418000 ekin = 3.65676940727035 | erot = 1.97673635559896 | epot = -18.9160434201279 | etot = -13.2825376572586 +419000 ekin = 3.65580092830618 | erot = 2.01580487492028 | epot = -18.9541434607407 | etot = -13.2825376575142 +420000 ekin = 3.64017400050736 | erot = 2.06463212116818 | epot = -18.9873437793641 | etot = -13.2825376576886 +421000 ekin = 3.60860065288865 | erot = 2.12196023054627 | epot = -19.0130985411983 | etot = -13.2825376577633 +422000 ekin = 3.56080810554219 | erot = 2.18705814556919 | epot = -19.0304039088537 | etot = -13.2825376577423 +423000 ekin = 3.49756602992945 | erot = 2.25964754075635 | epot = -19.0397512283355 | etot = -13.2825376576497 +424000 ekin = 3.42057977942507 | erot = 2.33965549129906 | epot = -19.0427729282473 | etot = -13.2825376575231 +425000 ekin = 3.33228159149811 | erot = 2.42686463918893 | epot = -19.0416838880909 | etot = -13.2825376574039 +426000 ekin = 3.2355690960636 | erot = 2.52056283158548 | epot = -19.0386695849744 | etot = -13.2825376573253 +427000 ekin = 3.13354188401682 | erot = 2.61929302170817 | epot = -19.0353725630316 | etot = -13.2825376573066 +428000 ekin = 3.02927593448342 | erot = 2.72077464105999 | epot = -19.0325882328923 | etot = -13.2825376573489 +429000 ekin = 2.92565831326665 | erot = 2.82201873865516 | epot = -19.03021470936 | etot = -13.2825376574382 +430000 ekin = 2.82528572275416 | erot = 2.9196013800765 | epot = -19.0274247603835 | etot = -13.2825376575529 +431000 ekin = 2.73041359107529 | erot = 3.01000711728887 | epot = -19.0229583660374 | etot = -13.2825376576732 +432000 ekin = 2.64293211741183 | erot = 3.08992822754027 | epot = -19.0153980027419 | etot = -13.2825376577898 +433000 ekin = 2.5643487123274 | erot = 3.15643021828688 | epot = -19.0033165885191 | etot = -13.2825376579049 +434000 ekin = 2.49577139885486 | erot = 3.20696626802801 | epot = -18.9852753249085 | etot = -13.2825376580257 +435000 ekin = 2.43791477049345 | erot = 3.23932321271082 | epot = -18.9597756413533 | etot = -13.282537658149 +436000 ekin = 2.39117206292075 | erot = 3.25164920249633 | epot = -18.9253589236664 | etot = -13.2825376582494 +437000 ekin = 2.35579129858636 | erot = 3.24269240916056 | epot = -18.8810213660233 | etot = -13.2825376582763 +438000 ekin = 2.33215137598552 | erot = 3.2122573583515 | epot = -18.8269463925089 | etot = -13.2825376581719 +439000 ekin = 2.32106357051098 | erot = 3.16171527167181 | epot = -18.7653165000812 | etot = -13.2825376578984 +440000 ekin = 2.32396046468774 | erot = 3.09429994298168 | epot = -18.7007980651355 | etot = -13.282537657466 +441000 ekin = 2.34282585391452 | erot = 3.01497153468354 | epot = -18.640335045538 | etot = -13.2825376569399 +442000 ekin = 2.37979980925604 | erot = 2.92981680804556 | epot = -18.592154273725 | etot = -13.2825376564234 +443000 ekin = 2.43656228551105 | erot = 2.84513622245103 | epot = -18.5642361639989 | etot = -13.2825376560368 +444000 ekin = 2.51342571777136 | erot = 2.7665603961214 | epot = -18.5625237697588 | etot = -13.2825376558661 +445000 ekin = 2.60880718707288 | erot = 2.69827998895654 | epot = -18.5896248319851 | etot = -13.2825376559556 +446000 ekin = 2.71906096767751 | erot = 2.64257205052438 | epot = -18.6441706744987 | etot = -13.2825376562969 +447000 ekin = 2.83874401672896 | erot = 2.59965346897449 | epot = -18.7209351425399 | etot = -13.2825376568365 +448000 ekin = 2.96126772415897 | erot = 2.5678148089411 | epot = -18.8116201905962 | etot = -13.2825376574961 +449000 ekin = 3.07973256248984 | erot = 2.54376856118504 | epot = -18.9060387818655 | etot = -13.2825376581906 +450000 ekin = 3.18773299393897 | erot = 2.52315582293486 | epot = -18.9934264757104 | etot = -13.2825376588365 +451000 ekin = 3.28001368753319 | erot = 2.50120181208189 | epot = -19.063753158964 | etot = -13.2825376593489 +452000 ekin = 3.35296274689406 | erot = 2.47353158346045 | epot = -19.1090319899994 | etot = -13.2825376596449 +453000 ekin = 3.40494017429965 | erot = 2.43707428125779 | epot = -19.1245521152213 | etot = -13.2825376596638 +454000 ekin = 3.43637551402205 | erot = 2.39082250837186 | epot = -19.1097356817972 | etot = -13.2825376594033 +455000 ekin = 3.44952760873151 | erot = 2.33613006950087 | epot = -19.0681953371467 | etot = -13.2825376589143 +456000 ekin = 3.44799144671739 | erot = 2.27640153123032 | epot = -19.0069306362556 | etot = -13.2825376583079 +457000 ekin = 3.43601809741101 | erot = 2.21623652990966 | epot = -18.9347922850214 | etot = -13.2825376577007 +458000 ekin = 3.41788845142157 | erot = 2.1603621628938 | epot = -18.8607882715007 | etot = -13.2825376571853 +459000 ekin = 3.39749151939687 | erot = 2.11268532597155 | epot = -18.7927145021832 | etot = -13.2825376568148 +460000 ekin = 3.37812232252718 | erot = 2.07567909161626 | epot = -18.7363390707458 | etot = -13.2825376566023 +461000 ekin = 3.36231617612891 | erot = 2.05042996966763 | epot = -18.695283802365 | etot = -13.2825376565685 +462000 ekin = 3.3516010060682 | erot = 2.03669678982626 | epot = -18.6708354525534 | etot = -13.2825376566589 +463000 ekin = 3.34749626496938 | erot = 2.03201016323612 | epot = -18.6620440849644 | etot = -13.2825376567589 +464000 ekin = 3.35152548102323 | erot = 2.03372508145255 | epot = -18.6677882192986 | etot = -13.2825376568228 +465000 ekin = 3.36505604034897 | erot = 2.03980035193984 | epot = -18.6873940492544 | etot = -13.2825376569656 +466000 ekin = 3.38750814155411 | erot = 2.04917645651097 | epot = -18.7192222551879 | etot = -13.2825376571228 +467000 ekin = 3.41781846537007 | erot = 2.06078922447704 | epot = -18.7611453471536 | etot = -13.2825376573065 +468000 ekin = 3.45442517050212 | erot = 2.07383123667033 | epot = -18.8107940646966 | etot = -13.2825376575241 +469000 ekin = 3.49517146555834 | erot = 2.08763407955762 | epot = -18.8653432028907 | etot = -13.2825376577748 +470000 ekin = 3.53754304391518 | erot = 2.10145518357448 | epot = -18.9215358855326 | etot = -13.2825376580429 +471000 ekin = 3.57898487463084 | erot = 2.11439735084177 | epot = -18.9759198837659 | etot = -13.2825376582933 +472000 ekin = 3.61725786632598 | erot = 2.12555669055681 | epot = -19.0253522153561 | etot = -13.2825376584733 +473000 ekin = 3.65079380576263 | erot = 2.13440730770723 | epot = -19.0677387719965 | etot = -13.2825376585267 +474000 ekin = 3.67897471803139 | erot = 2.14127953357929 | epot = -19.1027919100348 | etot = -13.2825376584241 +475000 ekin = 3.70221628145293 | erot = 2.14765507905513 | epot = -19.1324090186972 | etot = -13.2825376581891 +476000 ekin = 3.72174790903021 | erot = 2.15602304576331 | epot = -19.1603086126937 | etot = -13.2825376579002 +477000 ekin = 3.73912018616709 | erot = 2.16928365664513 | epot = -19.1909415004644 | etot = -13.2825376576521 +478000 ekin = 3.75565100638758 | erot = 2.1899930971983 | epot = -19.2281817610922 | etot = -13.2825376575063 +479000 ekin = 3.77207488928686 | erot = 2.21984602917254 | epot = -19.2744585759276 | etot = -13.2825376574682 +480000 ekin = 3.78851866246341 | erot = 2.25959918548815 | epot = -19.3306555054526 | etot = -13.282537657501 +481000 ekin = 3.80616995061591 | erot = 2.3098465976453 | epot = -19.3985542055315 | etot = -13.2825376572703 +482000 ekin = 3.82906961959049 | erot = 2.37155747933625 | epot = -19.4831647566213 | etot = -13.2825376576945 +483000 ekin = 3.85390461343261 | erot = 2.44250735313214 | epot = -19.5789496246827 | etot = -13.2825376581179 +484000 ekin = 3.87679301499658 | erot = 2.51997841364319 | epot = -19.67930908719 | etot = -13.2825376585502 +485000 ekin = 3.89418558521177 | erot = 2.6008312618536 | epot = -19.7775545060503 | etot = -13.2825376589849 +486000 ekin = 3.90313775339899 | erot = 2.68139032002724 | epot = -19.8670657328067 | etot = -13.2825376593805 +487000 ekin = 3.90177537850701 | erot = 2.75761792311815 | epot = -19.9419309612886 | etot = -13.2825376596635 +488000 ekin = 3.889862131621 | erot = 2.82561628023752 | epot = -19.9980160716145 | etot = -13.282537659756 +489000 ekin = 3.86922231453781 | erot = 2.88229752819473 | epot = -20.0340575023524 | etot = -13.2825376596199 +490000 ekin = 3.84371636435403 | erot = 2.92590481083913 | epot = -20.0521588344865 | etot = -13.2825376592933 +491000 ekin = 3.81858290487071 | erot = 2.9560720610093 | epot = -20.0571926247727 | etot = -13.2825376588927 +492000 ekin = 3.79923632244415 | erot = 2.97333279544435 | epot = -20.0551067764556 | etot = -13.2825376585671 +493000 ekin = 3.78992062784184 | erot = 2.97831679174276 | epot = -20.0507750780124 | etot = -13.2825376584278 +494000 ekin = 3.79229313456423 | erot = 2.9705277109171 | epot = -20.0453585079524 | etot = -13.282537662471 +495000 ekin = 3.79451442394719 | erot = 2.93410724508575 | epot = -20.011159328423 | etot = -13.28253765939 +496000 ekin = 3.81062488236668 | erot = 2.88141942471639 | epot = -19.9745819636242 | etot = -13.2825376565411 +497000 ekin = 3.85788186105167 | erot = 2.8337274407664 | epot = -19.9741469603156 | etot = -13.2825376584975 +498000 ekin = 3.91884579383985 | erot = 2.78115548049834 | epot = -19.9825389376995 | etot = -13.2825376633613 +499000 ekin = 3.96315793686362 | erot = 2.70246806480193 | epot = -19.9481636596236 | etot = -13.2825376579581 +500000 ekin = 4.00272057627429 | erot = 2.6104605460005 | epot = -19.8957187797396 | etot = -13.2825376574648 +501000 ekin = 4.04216054274959 | erot = 2.51312796102747 | epot = -19.8378261606831 | etot = -13.2825376569061 +502000 ekin = 4.08330148514055 | erot = 2.41632704308052 | epot = -19.7821661846333 | etot = -13.2825376564122 +503000 ekin = 4.12765179374079 | erot = 2.32533692996321 | epot = -19.7355263797777 | etot = -13.2825376560737 +504000 ekin = 4.17571661390362 | erot = 2.24418432884543 | epot = -19.7024385986737 | etot = -13.2825376559247 +505000 ekin = 4.22673456415084 | erot = 2.17536462285507 | epot = -19.6846368429506 | etot = -13.2825376559447 +506000 ekin = 4.27886046446231 | erot = 2.11995169726186 | epot = -19.6813498177051 | etot = -13.2825376559809 +507000 ekin = 4.32989839510322 | erot = 2.07798999627042 | epot = -19.6904260476131 | etot = -13.2825376562394 +508000 ekin = 4.3768369745921 | erot = 2.0484622335072 | epot = -19.7078368645372 | etot = -13.2825376564379 +509000 ekin = 4.41701088937313 | erot = 2.0304046125134 | epot = -19.7299531584259 | etot = -13.2825376565393 +510000 ekin = 4.44869291188757 | erot = 2.0233924534456 | epot = -19.7546230218699 | etot = -13.2825376565367 +511000 ekin = 4.47114700664101 | erot = 2.02761863548855 | epot = -19.7813032985787 | etot = -13.2825376564492 +512000 ekin = 4.48448870189135 | erot = 2.04375687850346 | epot = -19.8107832368134 | etot = -13.2825376564186 +513000 ekin = 4.48914630707508 | erot = 2.07205454687262 | epot = -19.8437385103018 | etot = -13.2825376563541 +514000 ekin = 4.48557666179932 | erot = 2.11236294794912 | epot = -19.880477266066 | etot = -13.2825376563175 +515000 ekin = 4.47432723707008 | erot = 2.16436581139646 | epot = -19.9212307047954 | etot = -13.2825376563288 +516000 ekin = 4.45582679665326 | erot = 2.22719069336678 | epot = -19.9655551464159 | etot = -13.2825376563958 +517000 ekin = 4.43030463229704 | erot = 2.29935278530235 | epot = -20.0121950741138 | etot = -13.2825376565144 +518000 ekin = 4.39778184135852 | erot = 2.37880116113811 | epot = -20.0591206591697 | etot = -13.282537656673 +519000 ekin = 4.35811170485676 | erot = 2.46303435402768 | epot = -20.1036837157425 | etot = -13.2825376568581 +520000 ekin = 4.31103971552051 | erot = 2.54924277018622 | epot = -20.1428201427636 | etot = -13.2825376570569 +521000 ekin = 4.25625922128501 | erot = 2.63444730370309 | epot = -20.173244182248 | etot = -13.2825376572599 +522000 ekin = 4.19345339504261 | erot = 2.71562973710984 | epot = -20.1916207896092 | etot = -13.2825376574568 +523000 ekin = 4.12233106589696 | erot = 2.78987661785769 | epot = -20.1947453413877 | etot = -13.2825376576331 +524000 ekin = 4.04267462478795 | erot = 2.85456825314245 | epot = -20.1797805356988 | etot = -13.2825376577684 +525000 ekin = 3.95441508753717 | erot = 2.90762892529157 | epot = -20.1445816706651 | etot = -13.2825376578364 +526000 ekin = 3.85773415549755 | erot = 2.94781757723194 | epot = -20.0880893905407 | etot = -13.2825376578112 +527000 ekin = 3.75317337789126 | erot = 2.97499774805777 | epot = -20.0107087836244 | etot = -13.2825376576754 +528000 ekin = 3.6417156647281 | erot = 2.99029287548742 | epot = -19.9145462004724 | etot = -13.2825376602569 +529000 ekin = 3.5213345798146 | erot = 2.97329981123624 | epot = -19.7771720480706 | etot = -13.2825376570198 +530000 ekin = 3.40524483354961 | erot = 2.93138498576056 | epot = -19.6191674717665 | etot = -13.2825376524564 +531000 ekin = 3.31329586024631 | erot = 2.90771179337398 | epot = -19.503545306618 | etot = -13.2825376529977 +532000 ekin = 3.23028138423145 | erot = 2.91095227687854 | epot = -19.4237713182462 | etot = -13.2825376571362 +533000 ekin = 3.12254472504979 | erot = 2.92159652025145 | epot = -19.3266789030896 | etot = -13.2825376577884 +534000 ekin = 3.01044793877335 | erot = 2.93913625615111 | epot = -19.2321218524839 | etot = -13.2825376575594 +535000 ekin = 2.90665974197989 | erot = 2.96765394779521 | epot = -19.1568513472187 | etot = -13.2825376574435 +536000 ekin = 2.81267447143307 | erot = 3.00750648802701 | epot = -19.1027186169091 | etot = -13.282537657449 +537000 ekin = 2.72954271624314 | erot = 3.05761918512468 | epot = -19.0696995589408 | etot = -13.282537657573 +538000 ekin = 2.65787075123318 | erot = 3.1155333628036 | epot = -19.0559417718371 | etot = -13.2825376578003 +539000 ekin = 2.59787048049701 | erot = 3.17759265897041 | epot = -19.058000797571 | etot = -13.2825376581036 +540000 ekin = 2.54945648890533 | erot = 3.23927692411588 | epot = -19.0712710714641 | etot = -13.2825376584429 +541000 ekin = 2.51237864339879 | erot = 3.29568121874551 | epot = -19.0905975209143 | etot = -13.28253765877 +542000 ekin = 2.48636877597475 | erot = 3.34210880590418 | epot = -19.1110152409131 | etot = -13.2825376590342 +543000 ekin = 2.47126990556773 | erot = 3.37470651251081 | epot = -19.1285140772705 | etot = -13.282537659192 +544000 ekin = 2.46711428277069 | erot = 3.39103758941789 | epot = -19.1406895314063 | etot = -13.2825376592177 +545000 ekin = 2.47411735000801 | erot = 3.39046709617408 | epot = -19.1471221052938 | etot = -13.2825376591117 +546000 ekin = 2.49256786330982 | erot = 3.37425739407446 | epot = -19.1493629162877 | etot = -13.2825376589034 +547000 ekin = 2.52261985355643 | erot = 3.34533431810425 | epot = -19.1504918303061 | etot = -13.2825376586455 +548000 ekin = 2.56402294022763 | erot = 3.30777050324809 | epot = -19.1543311018765 | etot = -13.2825376584007 +549000 ekin = 2.61585467172408 | erot = 3.26610888708041 | epot = -19.1645012170318 | etot = -13.2825376582273 +550000 ekin = 2.67632806502137 | erot = 3.22468583527721 | epot = -19.1835515584625 | etot = -13.2825376581639 +551000 ekin = 2.74273542047784 | erot = 3.18709627675137 | epot = -19.212369355452 | etot = -13.2825376582228 +552000 ekin = 2.81155537633641 | erot = 3.15588528380799 | epot = -19.2499783185349 | etot = -13.2825376583905 +553000 ekin = 2.87870715456312 | erot = 3.13247774360667 | epot = -19.2937225568045 | etot = -13.2825376586348 +554000 ekin = 2.93989960588913 | erot = 3.11729757853032 | epot = -19.3397348433338 | etot = -13.2825376589144 +555000 ekin = 2.99100571713839 | erot = 3.10999728881187 | epot = -19.3835406651408 | etot = -13.2825376591905 +556000 ekin = 3.02839929469222 | erot = 3.10971957917835 | epot = -19.4206565333019 | etot = -13.2825376594313 +557000 ekin = 3.04921300214531 | erot = 3.11533545055502 | epot = -19.4470861123157 | etot = -13.2825376596154 +558000 ekin = 3.05150347330643 | erot = 3.12563190762761 | epot = -19.4596730406651 | etot = -13.282537659731 +559000 ekin = 3.03432873632176 | erot = 3.13944482423642 | epot = -19.4563112203321 | etot = -13.2825376597739 +560000 ekin = 2.99775269247934 | erot = 3.15574356338642 | epot = -19.4360339156122 | etot = -13.2825376597465 +561000 ekin = 2.942791717946 | erot = 3.17367577834175 | epot = -19.399005155943 | etot = -13.2825376596552 +562000 ekin = 2.87131567491456 | erot = 3.19257954674671 | epot = -19.3464328811715 | etot = -13.2825376595102 +563000 ekin = 2.78591370477175 | erot = 3.21196929020305 | epot = -19.280420654299 | etot = -13.2825376593242 +564000 ekin = 2.68973533676632 | erot = 3.2315030248807 | epot = -19.2037760207577 | etot = -13.2825376591107 +565000 ekin = 2.58631900803934 | erot = 3.25094003295475 | epot = -19.119796699877 | etot = -13.2825376588829 +566000 ekin = 2.47942134876985 | erot = 3.27009788588037 | epot = -19.0320568933032 | etot = -13.282537658653 +567000 ekin = 2.37285930824509 | erot = 3.28881390753205 | epot = -18.9442108742075 | etot = -13.2825376584304 +568000 ekin = 2.27037477203514 | erot = 3.30691420257913 | epot = -18.8598266328372 | etot = -13.2825376582229 +569000 ekin = 2.17552646993524 | erot = 3.32418852070849 | epot = -18.7822526486799 | etot = -13.2825376580362 +570000 ekin = 2.0916071735766 | erot = 3.34036686781736 | epot = -18.7145116992692 | etot = -13.2825376578753 +571000 ekin = 2.02157831416005 | erot = 3.35509336874294 | epot = -18.6592093406479 | etot = -13.2825376577449 +572000 ekin = 1.96800973250246 | erot = 3.36789498999432 | epot = -18.6184423801486 | etot = -13.2825376576519 +573000 ekin = 1.93301131086791 | erot = 3.37814685793653 | epot = -18.5936958264077 | etot = -13.2825376576033 +574000 ekin = 1.91814454491553 | erot = 3.38504063675326 | epot = -18.5857228392773 | etot = -13.2825376576086 +575000 ekin = 1.92430832573438 | erot = 3.38756624559585 | epot = -18.5944122290066 | etot = -13.2825376576764 +576000 ekin = 1.9516044746804 | erot = 3.38452119824724 | epot = -18.6186633307411 | etot = -13.2825376578134 +577000 ekin = 1.99920036892028 | erot = 3.37456184631277 | epot = -18.6562998732547 | etot = -13.2825376580217 +578000 ekin = 2.06522335780326 | erot = 3.3563097483278 | epot = -18.7040707644236 | etot = -13.2825376582925 +579000 ekin = 2.14673519282893 | erot = 3.32851940881583 | epot = -18.7577922602505 | etot = -13.2825376586057 +580000 ekin = 2.23983758245539 | erot = 3.29029959753275 | epot = -18.8126748389157 | etot = -13.2825376589276 +581000 ekin = 2.33993889925887 | erot = 3.2413588198074 | epot = -18.8638353782815 | etot = -13.2825376592153 +582000 ekin = 2.44216781901565 | erot = 3.18222403799831 | epot = -18.9069295164397 | etot = -13.2825376594258 +583000 ekin = 2.54186285338052 | erot = 3.1143690597616 | epot = -18.9387695726707 | etot = -13.2825376595286 +584000 ekin = 2.63514321917816 | erot = 3.04016994422167 | epot = -18.9578508227168 | etot = -13.2825376593169 +585000 ekin = 2.72038124549096 | erot = 2.96231486728252 | epot = -18.9652337720559 | etot = -13.2825376592824 +586000 ekin = 2.7952974207905 | erot = 2.88397447346059 | epot = -18.9618095534243 | etot = -13.2825376591732 +587000 ekin = 2.85803030912891 | erot = 2.80849541231913 | epot = -18.9490633804701 | etot = -13.2825376590221 +588000 ekin = 2.90761924156397 | erot = 2.73897208361712 | epot = -18.9291289840422 | etot = -13.2825376588611 +589000 ekin = 2.94382190769964 | erot = 2.67796026302752 | epot = -18.9043198294429 | etot = -13.2825376587158 +590000 ekin = 2.96693832518019 | erot = 2.6272442019698 | epot = -18.8767201857498 | etot = -13.2825376585998 +591000 ekin = 2.9776673784336 | erot = 2.58778349308244 | epot = -18.8479885300359 | etot = -13.2825376585198 +592000 ekin = 2.97699718658232 | erot = 2.55971358412153 | epot = -18.8192484291808 | etot = -13.2825376584769 +593000 ekin = 2.96611919165071 | erot = 2.54241252024637 | epot = -18.7910693703647 | etot = -13.2825376584677 +594000 ekin = 2.94635665290357 | erot = 2.53461934100801 | epot = -18.7635136523971 | etot = -13.2825376584855 +595000 ekin = 2.91908569710317 | erot = 2.53443482988756 | epot = -18.736058185673 | etot = -13.2825376586822 +596000 ekin = 2.88535047381584 | erot = 2.53857982682822 | epot = -18.706467959406 | etot = -13.2825376587619 +597000 ekin = 2.84590859895571 | erot = 2.54482361731877 | epot = -18.6732698750857 | etot = -13.2825376588112 +598000 ekin = 2.80153060629686 | erot = 2.55163242418938 | epot = -18.6357006893087 | etot = -13.2825376588225 +599000 ekin = 2.75300405718648 | erot = 2.55803363009657 | epot = -18.5935753460797 | etot = -13.2825376587966 +600000 ekin = 2.70110632480755 | erot = 2.56364667647513 | epot = -18.5472906600213 | etot = -13.2825376587386 +601000 ekin = 2.64657369870734 | erot = 2.56865533019019 | epot = -18.4977666875495 | etot = -13.282537658652 +602000 ekin = 2.59009198471546 | erot = 2.5737572619282 | epot = -18.4463869051824 | etot = -13.2825376585387 +603000 ekin = 2.532310533728 | erot = 2.58010020265793 | epot = -18.3949483947879 | etot = -13.282537658402 +604000 ekin = 2.47386381071126 | erot = 2.58919184015783 | epot = -18.3455933091172 | etot = -13.2825376582481 +605000 ekin = 2.41538802269351 | erot = 2.60277705144679 | epot = -18.3007027322262 | etot = -13.2825376580859 +606000 ekin = 2.35753010243637 | erot = 2.62269152368394 | epot = -18.2627592840459 | etot = -13.2825376579255 +607000 ekin = 2.30095094646976 | erot = 2.65066096470521 | epot = -18.2341495689621 | etot = -13.2825376577872 +608000 ekin = 2.24632550980833 | erot = 2.68812711798965 | epot = -18.2169902854651 | etot = -13.2825376576671 +609000 ekin = 2.19433984204655 | erot = 2.73619296832811 | epot = -18.2130704679535 | etot = -13.2825376575789 +610000 ekin = 2.1456873411568 | erot = 2.79546287797992 | epot = -18.2236878766662 | etot = -13.2825376575294 +611000 ekin = 2.10106577311586 | erot = 2.86594569746529 | epot = -18.2495491281048 | etot = -13.2825376575236 +612000 ekin = 2.0611756976334 | erot = 2.94698805374731 | epot = -18.2907014089446 | etot = -13.2825376575639 +613000 ekin = 2.02671979093704 | erot = 3.03724338411882 | epot = -18.3465008327059 | etot = -13.28253765765 +614000 ekin = 1.99840061160153 | erot = 3.13468327208674 | epot = -18.4156215414674 | etot = -13.2825376577792 +615000 ekin = 1.97691265350056 | erot = 3.2366575694735 | epot = -18.496107880919 | etot = -13.282537657945 +616000 ekin = 1.96292427457188 | erot = 3.34000833576675 | epot = -18.5854702684777 | etot = -13.2825376581391 +617000 ekin = 1.95704706954883 | erot = 3.44123904148788 | epot = -18.6808237693867 | etot = -13.28253765835 +618000 ekin = 1.959794260624 | erot = 3.53673433570158 | epot = -18.7790662548898 | etot = -13.2825376585642 +619000 ekin = 1.9715343673676 | erot = 3.62301686059804 | epot = -18.8770888867321 | etot = -13.2825376587665 +620000 ekin = 1.99244950084197 | erot = 3.69701656992999 | epot = -18.972003729714 | etot = -13.2825376589421 +621000 ekin = 2.02250680812395 | erot = 3.75631711882003 | epot = -19.0613615860228 | etot = -13.2825376590788 +622000 ekin = 2.06144629221926 | erot = 3.79933797526636 | epot = -19.1433219266566 | etot = -13.2825376591709 +623000 ekin = 2.10878075941396 | erot = 3.8254151393852 | epot = -19.2167335580189 | etot = -13.2825376592197 +624000 ekin = 2.16379839199852 | erot = 3.83475982185834 | epot = -19.2810958730921 | etot = -13.2825376592353 +625000 ekin = 2.22555932783782 | erot = 3.82830035124808 | epot = -19.3363973383196 | etot = -13.2825376592337 +626000 ekin = 2.29288544261924 | erot = 3.8074411034664 | epot = -19.3828642053187 | etot = -13.2825376592331 +627000 ekin = 2.36435394306741 | erot = 3.77379464740524 | epot = -19.4206862497203 | etot = -13.2825376592476 +628000 ekin = 2.4383143267512 | erot = 3.72895154256394 | epot = -19.4498035285972 | etot = -13.2825376592821 +629000 ekin = 2.51294897945051 | erot = 3.67434156157469 | epot = -19.4698282003552 | etot = -13.28253765933 +630000 ekin = 2.58638771765393 | erot = 3.61121141783299 | epot = -19.4801367948617 | etot = -13.2825376593748 +631000 ekin = 2.65686759984471 | erot = 3.54070434321331 | epot = -19.4801096088491 | etot = -13.2825376657911 +632000 ekin = 2.7229119026317 | erot = 3.46399577716167 | epot = -19.4694453501616 | etot = -13.2825376703683 +633000 ekin = 2.78348672610773 | erot = 3.38241264799394 | epot = -19.4484370443956 | etot = -13.2825376702939 +634000 ekin = 2.83810143013093 | erot = 3.29749507667659 | epot = -19.4181341769767 | etot = -13.2825376701692 +635000 ekin = 2.88683118401642 | erot = 3.21096793801023 | epot = -19.3803367920312 | etot = -13.2825376700046 +636000 ekin = 2.93026618629758 | erot = 3.12465298496329 | epot = -19.3374568410755 | etot = -13.2825376698146 +637000 ekin = 2.96941056884663 | erot = 3.04036924656817 | epot = -19.2923174850264 | etot = -13.2825376696116 +638000 ekin = 3.0055616969203 | erot = 2.95987410217464 | epot = -19.2479734684973 | etot = -13.2825376694023 +639000 ekin = 3.04019340863902 | erot = 2.88486846877173 | epot = -19.2075995465998 | etot = -13.282537669189 +640000 ekin = 3.07485121522857 | erot = 2.81704601028329 | epot = -19.1744348944859 | etot = -13.282537668974 +641000 ekin = 3.11105408027351 | erot = 2.75813097964004 | epot = -19.1517227286789 | etot = -13.2825376687654 +642000 ekin = 3.15019312326614 | erot = 2.70984405485486 | epot = -19.1425748467004 | etot = -13.2825376685794 +643000 ekin = 3.19342381263007 | erot = 2.6737639947772 | epot = -19.1497254758466 | etot = -13.2825376684393 +644000 ekin = 3.24155882074965 | erot = 2.65109893593392 | epot = -19.1751954250542 | etot = -13.2825376683706 +645000 ekin = 3.29497575522052 | erot = 2.64241916696972 | epot = -19.2199325905852 | etot = -13.282537668395 +646000 ekin = 3.35355393406662 | erot = 2.6474169032197 | epot = -19.2835085058124 | etot = -13.2825376685261 +647000 ekin = 3.41664956860753 | erot = 2.66474995394781 | epot = -19.3639371913219 | etot = -13.2825376687666 +648000 ekin = 3.48311410605676 | erot = 2.69200913896285 | epot = -19.4576609141254 | etot = -13.2825376691058 +649000 ekin = 3.55135925694157 | erot = 2.72583530733012 | epot = -19.5597322337903 | etot = -13.2825376695186 +650000 ekin = 3.61947301797256 | erot = 2.76220049491302 | epot = -19.66421118285 | etot = -13.2825376699645 +651000 ekin = 3.68538880274599 | erot = 2.7968481634757 | epot = -19.7647746366125 | etot = -13.2825376703908 +652000 ekin = 3.74709908730764 | erot = 2.82584894414338 | epot = -19.8554857021924 | etot = -13.2825376707414 +653000 ekin = 3.80288488877765 | erot = 2.84617490646512 | epot = -19.9315974662116 | etot = -13.2825376709688 +654000 ekin = 3.85151192348354 | erot = 2.8561531933117 | epot = -19.990202787845 | etot = -13.2825376710498 +655000 ekin = 3.89233743676938 | erot = 2.8556624036667 | epot = -20.0305375114281 | etot = -13.282537670992 +656000 ekin = 3.92529306043646 | erot = 2.84600373605527 | epot = -20.0538344673234 | etot = -13.2825376708317 +657000 ekin = 3.95074924371718 | erot = 2.82948452039907 | epot = -20.0627714347384 | etot = -13.2825376706221 +658000 ekin = 3.96930448524318 | erot = 2.8088410501164 | epot = -20.0606832057771 | etot = -13.2825376704176 +659000 ekin = 3.98156254977942 | erot = 2.78666073058104 | epot = -20.0507609506214 | etot = -13.282537670261 +660000 ekin = 3.98794995383628 | erot = 2.76493225942287 | epot = -20.0354198834365 | etot = -13.2825376701774 +661000 ekin = 3.98860416115366 | erot = 2.74479055428754 | epot = -20.015932385614 | etot = -13.2825376701728 +662000 ekin = 3.9833373621284 | erot = 2.72646306735558 | epot = -19.9923380997221 | etot = -13.2825376702381 +663000 ekin = 3.97166196864596 | erot = 2.70938404532092 | epot = -19.963583684321 | etot = -13.2825376703541 +664000 ekin = 3.95286211460538 | erot = 2.69242500163181 | epot = -19.9278247867315 | etot = -13.2825376704943 +665000 ekin = 3.92609780976883 | erot = 2.67418491171738 | epot = -19.8828203921176 | etot = -13.2825376706314 +666000 ekin = 3.89053574203668 | erot = 2.65328635574204 | epot = -19.8263597685171 | etot = -13.2825376707384 +667000 ekin = 3.8455051846995 | erot = 2.62863029044565 | epot = -19.7566731459372 | etot = -13.2825376707921 +668000 ekin = 3.79067534881142 | erot = 2.59957256262293 | epot = -19.6727855822096 | etot = -13.2825376707752 +669000 ekin = 3.7262419486302 | erot = 2.56600183381255 | epot = -19.5747814531206 | etot = -13.2825376706778 +670000 ekin = 3.65309967706656 | erot = 2.52832169427138 | epot = -19.4639590418358 | etot = -13.2825376704979 +671000 ekin = 3.57296811019995 | erot = 2.48736383191386 | epot = -19.342869612354 | etot = -13.2825376702402 +672000 ekin = 3.48843263532053 | erot = 2.44427271264383 | epot = -19.2152430178819 | etot = -13.2825376699176 +673000 ekin = 3.40286035230263 | erot = 2.40039617767022 | epot = -19.0857941995252 | etot = -13.2825376695524 +674000 ekin = 3.32015657281286 | erot = 2.35719425457146 | epot = -18.9598884965615 | etot = -13.2825376691772 +675000 ekin = 3.24436019808318 | erot = 2.3161584141183 | epot = -18.8430562810336 | etot = -13.2825376688321 +676000 ekin = 3.17913583606218 | erot = 2.27873161512007 | epot = -18.7404051197388 | etot = -13.2825376685566 +677000 ekin = 3.12743284478882 | erot = 2.24616920609518 | epot = -18.656139719201 | etot = -13.282537668317 +678000 ekin = 3.09116321203348 | erot = 2.21938913067101 | epot = -18.5930900109803 | etot = -13.2825376682758 +679000 ekin = 3.06996492216854 | erot = 2.19955802308236 | epot = -18.5520606135364 | etot = -13.2825376682855 +680000 ekin = 3.06282540104525 | erot = 2.1876705770889 | epot = -18.5330336464577 | etot = -13.2825376683235 +681000 ekin = 3.06856941757744 | erot = 2.18446333304044 | epot = -18.5355704189915 | etot = -13.2825376683736 +682000 ekin = 3.08614503867108 | erot = 2.19031007374487 | epot = -18.558992780881 | etot = -13.282537668465 +683000 ekin = 3.11401676516072 | erot = 2.20483123960418 | epot = -18.6013856734434 | etot = -13.2825376686785 +684000 ekin = 3.14994970495273 | erot = 2.22703766522701 | epot = -18.6595250391531 | etot = -13.2825376689733 +685000 ekin = 3.19138817293996 | erot = 2.25525783712498 | epot = -18.7291836793918 | etot = -13.2825376693269 +686000 ekin = 3.23553597362021 | erot = 2.28721755219637 | epot = -18.8052911955215 | etot = -13.2825376697049 +687000 ekin = 3.27958856788279 | erot = 2.32030038563253 | epot = -18.8824266235811 | etot = -13.2825376700658 +688000 ekin = 3.32103493723499 | erot = 2.35186996598162 | epot = -18.9554425735786 | etot = -13.282537670362 +689000 ekin = 3.35799818037969 | erot = 2.37963585731743 | epot = -19.0201717082469 | etot = -13.2825376705498 +690000 ekin = 3.38953188175939 | erot = 2.40199807237719 | epot = -19.0740676247395 | etot = -13.2825376706029 +691000 ekin = 3.4157714469421 | erot = 2.41828305274825 | epot = -19.1165921702108 | etot = -13.2825376705204 +692000 ekin = 3.43789562335505 | erot = 2.42879295704677 | epot = -19.1492262507342 | etot = -13.2825376703324 +693000 ekin = 3.45784949823239 | erot = 2.43469159317282 | epot = -19.1750787614881 | etot = -13.2825376700829 +694000 ekin = 3.47795427967203 | erot = 2.43774070867895 | epot = -19.1982326581721 | etot = -13.2825376698211 +695000 ekin = 3.50053093039304 | erot = 2.4399713160839 | epot = -19.2230399160612 | etot = -13.2825376695842 +696000 ekin = 3.52761050730482 | erot = 2.44340337549077 | epot = -19.2535515521878 | etot = -13.2825376693922 +697000 ekin = 3.56079077323185 | erot = 2.44986396553548 | epot = -19.2931924080162 | etot = -13.2825376692489 +698000 ekin = 3.60121696147781 | erot = 2.46089758485735 | epot = -19.344652215487 | etot = -13.2825376691518 +699000 ekin = 3.64961213279439 | erot = 2.47770733426397 | epot = -19.4098571361632 | etot = -13.2825376691048 +700000 ekin = 3.70626748084738 | erot = 2.50104915956855 | epot = -19.4898543095423 | etot = -13.2825376691264 +701000 ekin = 3.77093513696172 | erot = 2.53103621287676 | epot = -19.5845090190851 | etot = -13.2825376692466 +702000 ekin = 3.84262768940316 | erot = 2.56687733849248 | epot = -19.692042697393 | etot = -13.2825376694974 +703000 ekin = 3.91940034762487 | erot = 2.606641106386 | epot = -19.8085791239058 | etot = -13.2825376698949 +704000 ekin = 3.99823585473084 | erot = 2.64716826818578 | epot = -19.9279417933416 | etot = -13.282537670425 +705000 ekin = 4.07514464413388 | erot = 2.68423896185882 | epot = -20.0419212770262 | etot = -13.2825376710335 +706000 ekin = 4.14554203036204 | erot = 2.71304391275063 | epot = -20.1411236147438 | etot = -13.2825376716311 +707000 ekin = 4.20487575193296 | erot = 2.72892533730943 | epot = -20.2163387613507 | etot = -13.2825376721083 +708000 ekin = 4.24938283126103 | erot = 2.72825870748057 | epot = -20.2601792111048 | etot = -13.2825376723632 +709000 ekin = 4.27678612884219 | erot = 2.70926619646602 | epot = -20.2685899976397 | etot = -13.2825376723315 +710000 ekin = 4.28673081640694 | erot = 2.67252621891708 | epot = -20.2417947073323 | etot = -13.2825376720083 +711000 ekin = 4.28082322621957 | erot = 2.62101051796723 | epot = -20.1843714156378 | etot = -13.282537671451 +712000 ekin = 4.26225868778 | erot = 2.55962600084258 | epot = -20.1044223593835 | etot = -13.2825376707609 +713000 ekin = 4.23515498223018 | erot = 2.4944028055444 | epot = -20.0120954578277 | etot = -13.2825376700531 +714000 ekin = 4.20378550521692 | erot = 2.43156567584085 | epot = -19.917888850485 | etot = -13.2825376694272 +715000 ekin = 4.17190188733734 | erot = 2.37671476691363 | epot = -19.8311543232015 | etot = -13.2825376689505 +716000 ekin = 4.14226649349206 | erot = 2.3342523697806 | epot = -19.7590565319274 | etot = -13.2825376686548 +717000 ekin = 4.11642945244376 | erot = 2.30708700175745 | epot = -19.7060541227433 | etot = -13.2825376685421 +718000 ekin = 4.09471959165695 | erot = 2.29657561670706 | epot = -19.6738328769572 | etot = -13.2825376685932 +719000 ekin = 4.07639008592127 | erot = 2.30263774999632 | epot = -19.6615655046944 | etot = -13.2825376687768 +720000 ekin = 4.05985922916209 | erot = 2.32397934765001 | epot = -19.6663762458682 | etot = -13.2825376690561 +721000 ekin = 4.04299880693399 | erot = 2.35837721353457 | epot = -19.6839136898589 | etot = -13.2825376693903 +722000 ekin = 4.02343688315899 | erot = 2.40299878610026 | epot = -19.7089733390021 | etot = -13.2825376697429 +723000 ekin = 3.99884065343804 | erot = 2.45471133767568 | epot = -19.7360896611936 | etot = -13.2825376700799 +724000 ekin = 3.96717167902019 | erot = 2.51036796126357 | epot = -19.7600773106559 | etot = -13.2825376703722 +725000 ekin = 3.92690441967021 | erot = 2.56705586836307 | epot = -19.776497958628 | etot = -13.2825376705947 +726000 ekin = 3.877296379763 | erot = 2.62227216901836 | epot = -19.7821062194432 | etot = -13.2825376706619 +727000 ekin = 3.81909687723751 | erot = 2.67389404657874 | epot = -19.7755285945101 | etot = -13.2825376706939 +728000 ekin = 3.75316507804808 | erot = 2.7209643611948 | epot = -19.7566671098371 | etot = -13.2825376705942 +729000 ekin = 3.68121241124831 | erot = 2.76353487071471 | epot = -19.7272849523308 | etot = -13.2825376703678 +730000 ekin = 3.6059508327336 | erot = 2.8025565644494 | epot = -19.6910450672226 | etot = -13.2825376700396 +731000 ekin = 3.5308358576752 | erot = 2.83972569859104 | epot = -19.653099225923 | etot = -13.2825376696568 +732000 ekin = 3.45966885133483 | erot = 2.87715368835431 | epot = -19.6193602089727 | etot = -13.2825376692835 +733000 ekin = 3.39612153666129 | erot = 2.91688280104535 | epot = -19.5955420066942 | etot = -13.2825376689875 +734000 ekin = 3.34327992468391 | erot = 2.96033658921789 | epot = -19.586154182727 | etot = -13.2825376688252 +735000 ekin = 3.30330112894221 | erot = 3.00783596110657 | epot = -19.5936747588771 | etot = -13.2825376688283 +736000 ekin = 3.27724072963153 | erot = 3.05831043253391 | epot = -19.6180888311626 | etot = -13.2825376689972 +737000 ekin = 3.26506253896072 | erot = 3.10929392283094 | epot = -19.6568941310923 | etot = -13.2825376693006 +738000 ekin = 3.26580566526431 | erot = 3.15723003734709 | epot = -19.7055733722939 | etot = -13.2825376696825 +739000 ekin = 3.27786090585715 | erot = 3.19803615726732 | epot = -19.7584347331987 | etot = -13.2825376700742 +740000 ekin = 3.29929519802999 | erot = 3.22780296867075 | epot = -19.8096358371115 | etot = -13.2825376704108 +741000 ekin = 3.32815980265726 | erot = 3.24345768500962 | epot = -19.8541551583124 | etot = -13.2825376706455 +742000 ekin = 3.36272243968287 | erot = 3.2432241961257 | epot = -19.8884843065695 | etot = -13.282537670761 +743000 ekin = 3.40154954264288 | erot = 3.2265963503818 | epot = -19.910683563855 | etot = -13.2825376708303 +744000 ekin = 3.4435569016163 | erot = 3.19405338784973 | epot = -19.9201479602027 | etot = -13.2825376707366 +745000 ekin = 3.48810285816643 | erot = 3.1476343280298 | epot = -19.9182748567922 | etot = -13.2825376705959 +746000 ekin = 3.53467364483636 | erot = 3.09004249683477 | epot = -19.9072538121133 | etot = -13.2825376704422 +747000 ekin = 3.58273489719278 | erot = 3.02422947594395 | epot = -19.8895020434337 | etot = -13.282537670297 +748000 ekin = 3.63163431992382 | erot = 2.95313859311453 | epot = -19.8673105832095 | etot = -13.2825376701711 +749000 ekin = 3.68055410772631 | erot = 2.87956450536645 | epot = -19.8426562831615 | etot = -13.2825376700687 +750000 ekin = 3.72850264878195 | erot = 2.80607481970415 | epot = -19.8171151384803 | etot = -13.2825376699942 +751000 ekin = 3.77431992735756 | erot = 2.73492674317463 | epot = -19.7917843404902 | etot = -13.282537669958 +752000 ekin = 3.81667135032455 | erot = 2.66792933662917 | epot = -19.7671383569314 | etot = -13.2825376699777 +753000 ekin = 3.85401538818405 | erot = 2.60623951614805 | epot = -19.7427925744073 | etot = -13.2825376700752 +754000 ekin = 3.88455267934827 | erot = 2.55013273026535 | epot = -19.7172230798809 | etot = -13.2825376702673 +755000 ekin = 3.90620090059213 | erot = 2.49884999016387 | epot = -19.6875885613037 | etot = -13.2825376705477 +756000 ekin = 3.91710462659181 | erot = 2.45069600001941 | epot = -19.6503382971558 | etot = -13.2825376705446 +757000 ekin = 3.9172579202584 | erot = 2.40369183428787 | epot = -19.6034874252701 | etot = -13.2825376707238 +758000 ekin = 3.9062285486505 | erot = 2.35617894285691 | epot = -19.5449451622691 | etot = -13.2825376707616 +759000 ekin = 3.88450313649663 | erot = 2.30751185300537 | epot = -19.4745526600901 | etot = -13.2825376705881 +760000 ekin = 3.85399004377755 | erot = 2.25863561783757 | epot = -19.395163331816 | etot = -13.2825376702009 +761000 ekin = 3.81799666982571 | erot = 2.21208980046811 | epot = -19.3126241399681 | etot = -13.2825376696743 +762000 ekin = 3.78022631319321 | erot = 2.17128933430875 | epot = -19.2340533167241 | etot = -13.2825376692221 +763000 ekin = 3.7366180252016 | erot = 2.13809664147806 | epot = -19.1572523356113 | etot = -13.2825376689316 +764000 ekin = 3.68660767297656 | erot = 2.11458113784664 | epot = -19.0837264795493 | etot = -13.2825376687261 +765000 ekin = 3.63152213040596 | erot = 2.10258243850173 | epot = -19.0166422375194 | etot = -13.2825376686117 +766000 ekin = 3.57217194872735 | erot = 2.1031936475929 | epot = -18.9579032648434 | etot = -13.2825376685232 +767000 ekin = 3.50915043230658 | erot = 2.11696161070578 | epot = -18.9086497115305 | etot = -13.2825376685181 +768000 ekin = 3.44287730030143 | erot = 2.14384189418983 | epot = -18.8692568629862 | etot = -13.282537668495 +769000 ekin = 3.37407811668166 | erot = 2.18352203430368 | epot = -18.8401378194328 | etot = -13.2825376684474 +770000 ekin = 3.30402691102912 | erot = 2.23544699328996 | epot = -18.8220115727027 | etot = -13.2825376683836 +771000 ekin = 3.23454927904009 | erot = 2.29870117920768 | epot = -18.8157881266211 | etot = -13.2825376683733 +772000 ekin = 3.16778213081539 | erot = 2.37165603567085 | epot = -18.8219758348638 | etot = -13.2825376683776 +773000 ekin = 3.10585178825157 | erot = 2.45189360020701 | epot = -18.8402830568753 | etot = -13.2825376684167 +774000 ekin = 3.05132445362867 | erot = 2.53742495789882 | epot = -18.871287079784 | etot = -13.2825376682565 +775000 ekin = 3.00630147843413 | erot = 2.62609752201218 | epot = -18.9149366688656 | etot = -13.2825376684193 +776000 ekin = 2.97144443264239 | erot = 2.71477730985895 | epot = -18.9687594110712 | etot = -13.2825376685698 +777000 ekin = 2.94698171102012 | erot = 2.80100976983049 | epot = -19.0305291495212 | etot = -13.2825376686706 +778000 ekin = 2.93288277550831 | erot = 2.88339388730573 | epot = -19.098814331498 | etot = -13.282537668684 +779000 ekin = 2.92910730289328 | erot = 2.96183002798064 | epot = -19.1734749994681 | etot = -13.2825376685942 +780000 ekin = 2.93579388568063 | erot = 3.03750518021602 | epot = -19.2558367343219 | etot = -13.2825376684252 +781000 ekin = 2.95325630950229 | erot = 3.11251463627355 | epot = -19.3483086140145 | etot = -13.2825376682386 +782000 ekin = 2.98176618547997 | erot = 3.18917136100467 | epot = -19.453475214596 | etot = -13.2825376681113 +783000 ekin = 3.02122758220232 | erot = 3.26921648813326 | epot = -19.5729817384412 | etot = -13.2825376681056 +784000 ekin = 3.07089714795214 | erot = 3.35319620066784 | epot = -19.706631016868 | etot = -13.2825376682481 +785000 ekin = 3.12925653034025 | erot = 3.44018487512673 | epot = -19.8519790739953 | etot = -13.2825376685283 +786000 ekin = 3.19405797125446 | erot = 3.52788200321986 | epot = -20.0044776433832 | etot = -13.2825376689089 +787000 ekin = 3.26249776188221 | erot = 3.61297785906456 | epot = -20.1580132902899 | etot = -13.2825376693431 +788000 ekin = 3.33144967160237 | erot = 3.69161943951618 | epot = -20.3056067809067 | etot = -13.2825376697881 +789000 ekin = 3.3977055617303 | erot = 3.7598253120626 | epot = -20.4400685440047 | etot = -13.2825376702118 +790000 ekin = 3.45820395550971 | erot = 3.81377941396282 | epot = -20.5545210400606 | etot = -13.282537670588 +791000 ekin = 3.51015148124692 | erot = 3.85000835168307 | epot = -20.6426975044819 | etot = -13.2825376715519 +792000 ekin = 3.54776564943404 | erot = 3.86447708281896 | epot = -20.6947804042004 | etot = -13.2825376719474 +793000 ekin = 3.56673386234454 | erot = 3.85375177260368 | epot = -20.7030233071259 | etot = -13.2825376721777 +794000 ekin = 3.56535433495117 | erot = 3.8159958528987 | epot = -20.6638878600464 | etot = -13.2825376721966 +795000 ekin = 3.5433642377304 | erot = 3.75111846557778 | epot = -20.5770203752941 | etot = -13.2825376719859 +796000 ekin = 3.50191265631727 | erot = 3.66102926484438 | epot = -20.4454795927271 | etot = -13.2825376715655 +797000 ekin = 3.44331621140757 | erot = 3.54957138818473 | epot = -20.2754252705807 | etot = -13.2825376709884 +798000 ekin = 3.37066053438385 | erot = 3.42213246910246 | epot = -20.0753306738125 | etot = -13.2825376703262 +799000 ekin = 3.28735656783115 | erot = 3.28504268659738 | epot = -19.854936924078 | etot = -13.2825376696495 +800000 ekin = 3.19676141014365 | erot = 3.14491706729739 | epot = -19.6242161464546 | etot = -13.2825376690136 +801000 ekin = 3.1019338834663 | erot = 3.00807795311394 | epot = -19.3925495050332 | etot = -13.282537668453 +802000 ekin = 3.00553736754957 | erot = 2.88012979878413 | epot = -19.1682048343172 | etot = -13.2825376679835 +803000 ekin = 2.90985246624439 | erot = 2.76569078056438 | epot = -18.9580809144186 | etot = -13.2825376676099 +804000 ekin = 2.81683808713677 | erot = 2.66824302179126 | epot = -18.7676187762615 | etot = -13.2825376673335 +805000 ekin = 2.72818412044707 | erot = 2.59005510941686 | epot = -18.6007768970192 | etot = -13.2825376671552 +806000 ekin = 2.64532439255026 | erot = 2.53214862203847 | epot = -18.4600106816661 | etot = -13.2825376670774 +807000 ekin = 2.56941186666319 | erot = 2.49430692057274 | epot = -18.3462564543342 | etot = -13.2825376670982 +808000 ekin = 2.50128142888609 | erot = 2.47514940737337 | epot = -18.2589685034691 | etot = -13.2825376672096 +809000 ekin = 2.44144236795178 | erot = 2.47230913362798 | epot = -18.1962891689485 | etot = -13.2825376673687 +810000 ekin = 2.3901270834084 | erot = 2.48271406544476 | epot = -18.1553788164593 | etot = -13.2825376676061 +811000 ekin = 2.34728664736262 | erot = 2.50269653308012 | epot = -18.1325208483028 | etot = -13.2825376678601 +812000 ekin = 2.31275384401542 | erot = 2.52846132067668 | epot = -18.1237528327934 | etot = -13.2825376681013 +813000 ekin = 2.28637472346317 | erot = 2.55641958964496 | epot = -18.1253319814163 | etot = -13.2825376683081 +814000 ekin = 2.26809634302172 | erot = 2.58342175985524 | epot = -18.1340557713469 | etot = -13.2825376684699 +815000 ekin = 2.25799398108596 | erot = 2.60689379309751 | epot = -18.14742544277 | etot = -13.2825376685865 +816000 ekin = 2.25623692236831 | erot = 2.62489117861678 | epot = -18.1636657696475 | etot = -13.2825376686624 +817000 ekin = 2.26301448165039 | erot = 2.63611346240567 | epot = -18.1816656127584 | etot = -13.2825376687023 +818000 ekin = 2.27845464057391 | erot = 2.63992517487904 | epot = -18.2009174841599 | etot = -13.282537668707 +819000 ekin = 2.30255118255274 | erot = 2.63638076673618 | epot = -18.2214696180233 | etot = -13.2825376687344 +820000 ekin = 2.33498671690695 | erot = 2.62599567772565 | epot = -18.2435200633228 | etot = -13.2825376686902 +821000 ekin = 2.37528893738016 | erot = 2.61008048018772 | epot = -18.2679070861769 | etot = -13.282537668609 +822000 ekin = 2.42285081016729 | erot = 2.59073415646192 | epot = -18.2961226351262 | etot = -13.282537668497 +823000 ekin = 2.47691845696036 | erot = 2.57068820917611 | epot = -18.3301443345042 | etot = -13.2825376683677 +824000 ekin = 2.53658809763989 | erot = 2.55309938374537 | epot = -18.3722251496239 | etot = -13.2825376682387 +825000 ekin = 2.60079770131159 | erot = 2.54128433493742 | epot = -18.4246197043761 | etot = -13.2825376681271 +826000 ekin = 2.66832973198145 | erot = 2.53844971720025 | epot = -18.4893171172274 | etot = -13.2825376680457 +827000 ekin = 2.73783541426217 | erot = 2.54745860095133 | epot = -18.5678316832164 | etot = -13.2825376680029 +828000 ekin = 2.80787353741911 | erot = 2.57063837231064 | epot = -18.6610495777373 | etot = -13.2825376680075 +829000 ekin = 2.87694004141752 | erot = 2.60959914998359 | epot = -18.7690768594751 | etot = -13.282537668074 +830000 ekin = 2.94346318720061 | erot = 2.66502277157491 | epot = -18.8910236269993 | etot = -13.2825376682238 +831000 ekin = 3.00576095292576 | erot = 2.73641402737172 | epot = -19.024712648777 | etot = -13.2825376684795 +832000 ekin = 3.06199003539877 | erot = 2.82186650180169 | epot = -19.1663942060527 | etot = -13.2825376688522 +833000 ekin = 3.110148995619 | erot = 2.91795032491558 | epot = -19.3106369898627 | etot = -13.2825376693281 +834000 ekin = 3.1482044935896 | erot = 3.01984474732963 | epot = -19.4505869107779 | etot = -13.2825376698586 +835000 ekin = 3.17437957900523 | erot = 3.12179257978299 | epot = -19.5787098291524 | etot = -13.2825376703642 +836000 ekin = 3.18757195243324 | erot = 3.21784689829009 | epot = -19.6879565214765 | etot = -13.2825376707532 +837000 ekin = 3.18777327474487 | erot = 3.30274497123895 | epot = -19.7730559169407 | etot = -13.2825376709568 +838000 ekin = 3.17628521735482 | erot = 3.37264530226156 | epot = -19.8314681905769 | etot = -13.2825376709605 +839000 ekin = 3.15554655753644 | erot = 3.42547713956057 | epot = -19.8635613679131 | etot = -13.2825376708161 +840000 ekin = 3.12853906990003 | erot = 3.46080086775206 | epot = -19.8718776082709 | etot = -13.2825376706188 +841000 ekin = 3.09797460324615 | erot = 3.47929817821818 | epot = -19.8598104519234 | etot = -13.2825376704591 +842000 ekin = 3.06563312580165 | erot = 3.48217550738637 | epot = -19.8303463035648 | etot = -13.2825376703768 +843000 ekin = 3.03218078490834 | erot = 3.47078119393998 | epot = -19.7854996491911 | etot = -13.2825376703427 +844000 ekin = 2.99754824930944 | erot = 3.44659665122456 | epot = -19.7266825708132 | etot = -13.2825376702792 +845000 ekin = 2.96164676060981 | erot = 3.41154768665394 | epot = -19.6557321173685 | etot = -13.2825376701047 +846000 ekin = 2.92503739739786 | erot = 3.36840998775599 | epot = -19.5759850549297 | etot = -13.2825376697759 +847000 ekin = 2.88924342096714 | erot = 3.32104931095848 | epot = -19.4928304012251 | etot = -13.2825376692995 +848000 ekin = 2.8566499721658 | erot = 3.27432583403358 | epot = -19.4135134749444 | etot = -13.2825376687451 +849000 ekin = 2.83005143133688 | erot = 3.23330176451346 | epot = -19.345890864224 | etot = -13.2825376683736 +850000 ekin = 2.8120559738006 | erot = 3.20226229426142 | epot = -19.2968559356534 | etot = -13.2825376675913 +851000 ekin = 2.80444558745355 | erot = 3.18500981062576 | epot = -19.2719930659006 | etot = -13.2825376678213 +852000 ekin = 2.80546277462239 | erot = 3.18034603826089 | epot = -19.2683464810845 | etot = -13.2825376682013 +853000 ekin = 2.812441214848 | erot = 3.18510929964103 | epot = -19.280088183191 | etot = -13.282537668702 +854000 ekin = 2.82227167902831 | erot = 3.19468161890284 | epot = -19.2994909671701 | etot = -13.282537669239 +855000 ekin = 2.83221172622116 | erot = 3.20377851191435 | epot = -19.3185279077701 | etot = -13.2825376696346 +856000 ekin = 2.840300530071 | erot = 3.20718605729409 | epot = -19.3300242573945 | etot = -13.2825376700294 +857000 ekin = 2.84404786962661 | erot = 3.20080956079347 | epot = -19.3273951006411 | etot = -13.282537670221 +858000 ekin = 2.84179014641021 | erot = 3.18249842090011 | epot = -19.3068262375301 | etot = -13.2825376702198 +859000 ekin = 2.83276149965023 | erot = 3.15199731414756 | epot = -19.2672964838693 | etot = -13.2825376700715 +860000 ekin = 2.81700723540486 | erot = 3.11046780830085 | epot = -19.2100127135333 | etot = -13.2825376698276 +861000 ekin = 2.79529073709182 | erot = 3.05989039483855 | epot = -19.1377188014554 | etot = -13.282537669525 +862000 ekin = 2.76903178122151 | erot = 3.00259641980569 | epot = -19.0541658702098 | etot = -13.2825376691826 +863000 ekin = 2.74026019036715 | erot = 2.94102587737081 | epot = -18.963823736545 | etot = -13.2825376688071 +864000 ekin = 2.71154390224074 | erot = 2.87766995664925 | epot = -18.8717515272941 | etot = -13.2825376684041 +865000 ekin = 2.68585679375552 | erot = 2.81509451397853 | epot = -18.7834889757203 | etot = -13.2825376679863 +866000 ekin = 2.66591731933855 | erot = 2.75755671058339 | epot = -18.7060116974738 | etot = -13.2825376675519 +867000 ekin = 2.65369684329544 | erot = 2.7083623798959 | epot = -18.6445968906238 | etot = -13.2825376674325 +868000 ekin = 2.65132555301973 | erot = 2.66699243377824 | epot = -18.6008556541371 | etot = -13.2825376673391 +869000 ekin = 2.66041858384405 | erot = 2.63308802762824 | epot = -18.5760442787927 | etot = -13.2825376673204 +870000 ekin = 2.68169704364212 | erot = 2.60613905014957 | epot = -18.5703737612166 | etot = -13.2825376674249 +871000 ekin = 2.714675381147 | erot = 2.58511614863126 | epot = -18.5823291974597 | etot = -13.2825376676815 +872000 ekin = 2.75720487538646 | erot = 2.56766485203678 | epot = -18.6074073957568 | etot = -13.2825376683336 +873000 ekin = 2.803086198203 | erot = 2.54585820174232 | epot = -18.6314820689118 | etot = -13.2825376689665 +874000 ekin = 2.84699852608312 | erot = 2.51460161594881 | epot = -18.6441378114779 | etot = -13.282537669446 +875000 ekin = 2.88482415058241 | erot = 2.47158418781059 | epot = -18.6389460079955 | etot = -13.2825376696025 +876000 ekin = 2.91408523336093 | erot = 2.41771772911331 | epot = -18.6143406317811 | etot = -13.2825376693068 +877000 ekin = 2.93423099085002 | erot = 2.35825815691149 | epot = -18.5750268164393 | etot = -13.2825376686778 +878000 ekin = 2.9475340562781 | erot = 2.30086645375619 | epot = -18.5309381778309 | etot = -13.2825376677966 +879000 ekin = 2.95817730736049 | erot = 2.25490663308305 | epot = -18.4956216073008 | etot = -13.2825376668573 +880000 ekin = 2.97089825195544 | erot = 2.22983196329486 | epot = -18.4832678815106 | etot = -13.2825376662603 +881000 ekin = 2.98893595228507 | erot = 2.2333347502509 | epot = -18.504808368297 | etot = -13.282537665761 +882000 ekin = 3.01519221963423 | erot = 2.27015029167503 | epot = -18.567880176909 | etot = -13.2825376655997 +883000 ekin = 3.050977470883 | erot = 2.3416684229247 | epot = -18.6751835596182 | etot = -13.2825376658105 +884000 ekin = 3.0943568254625 | erot = 2.4464864171533 | epot = -18.8233809089841 | etot = -13.2825376663683 +885000 ekin = 3.14183207195904 | erot = 2.57965576029431 | epot = -19.0040254994221 | etot = -13.2825376671687 +886000 ekin = 3.18914822789967 | erot = 2.73331108133882 | epot = -19.2049969773566 | etot = -13.2825376681181 +887000 ekin = 3.23157512360419 | erot = 2.89766014760895 | epot = -19.4117729403353 | etot = -13.2825376691222 +888000 ekin = 3.26456551809744 | erot = 3.061776633054 | epot = -19.6088798212464 | etot = -13.282537670095 +889000 ekin = 3.28428902019584 | erot = 3.21442460415165 | epot = -19.7812512953062 | etot = -13.2825376709587 +890000 ekin = 3.2880122327761 | erot = 3.34493087267995 | epot = -19.9154807770949 | etot = -13.2825376716389 +891000 ekin = 3.27434561774921 | erot = 3.44412613410496 | epot = -20.0010094239182 | etot = -13.282537672064 +892000 ekin = 3.24338163760107 | erot = 3.50530517060629 | epot = -20.0312244803861 | etot = -13.2825376721787 +893000 ekin = 3.19671556304815 | erot = 3.52503469849065 | epot = -20.0042879335016 | etot = -13.2825376719628 +894000 ekin = 3.13731299174224 | erot = 3.50356986371644 | epot = -19.9234205269042 | etot = -13.2825376714456 +895000 ekin = 3.06920917356845 | erot = 3.44471943345056 | epot = -19.7964662777175 | etot = -13.2825376706985 +896000 ekin = 2.99708420339467 | erot = 3.35519757225323 | epot = -19.6348194454631 | etot = -13.2825376698152 +897000 ekin = 2.92580051783905 | erot = 3.24367712658266 | epot = -19.4520153133086 | etot = -13.2825376688869 +898000 ekin = 2.85975229197938 | erot = 3.12035510150211 | epot = -19.2626450613858 | etot = -13.2825376679043 +899000 ekin = 2.80277954780206 | erot = 2.99561467370083 | epot = -19.080931888693 | etot = -13.2825376671901 +900000 ekin = 2.75771035422124 | erot = 2.87733650110699 | epot = -18.9175845220101 | etot = -13.2825376666818 +901000 ekin = 2.72580329203606 | erot = 2.77189091312759 | epot = -18.7802318714396 | etot = -13.282537666276 +902000 ekin = 2.70770279133312 | erot = 2.68464861430094 | epot = -18.6748890716256 | etot = -13.2825376659915 +903000 ekin = 2.70344494055935 | erot = 2.61971222757332 | epot = -18.6056948339768 | etot = -13.2825376658441 +904000 ekin = 2.71249184745662 | erot = 2.57966599078369 | epot = -18.5746955043654 | etot = -13.282537666125 +905000 ekin = 2.73259472267538 | erot = 2.56420422221153 | epot = -18.5793366115826 | etot = -13.2825376666957 +906000 ekin = 2.7587438798969 | erot = 2.57016719355457 | epot = -18.6114487407342 | etot = -13.2825376672827 +907000 ekin = 2.78650456171834 | erot = 2.59279042980544 | epot = -18.6618326594225 | etot = -13.2825376678987 +908000 ekin = 2.81181709571449 | erot = 2.62665482043733 | epot = -18.7210095845851 | etot = -13.2825376684333 +909000 ekin = 2.83143463248052 | erot = 2.66677850527315 | epot = -18.7807508065458 | etot = -13.2825376687921 +910000 ekin = 2.84337824047693 | erot = 2.70952965399883 | epot = -18.8354455634031 | etot = -13.2825376689274 +911000 ekin = 2.8471370687053 | erot = 2.75311048607181 | epot = -18.8827852236336 | etot = -13.2825376688565 +912000 ekin = 2.84353295186199 | erot = 2.79744224266107 | epot = -18.9235128631783 | etot = -13.2825376686553 +913000 ekin = 2.83428813317848 | erot = 2.8435092291879 | epot = -18.960335030794 | etot = -13.2825376684276 +914000 ekin = 2.82145638452692 | erot = 2.89244132990744 | epot = -18.9964353826995 | etot = -13.2825376682651 +915000 ekin = 2.80692071975216 | erot = 2.94469332949274 | epot = -19.0341517174625 | etot = -13.2825376682176 +916000 ekin = 2.79210576380763 | erot = 2.99958827392467 | epot = -19.074231706018 | etot = -13.2825376682857 +917000 ekin = 2.77794567113789 | erot = 3.05530679534728 | epot = -19.1157901349159 | etot = -13.2825376684308 +918000 ekin = 2.76505338704383 | erot = 3.10923861037682 | epot = -19.1568296660157 | etot = -13.282537668595 +919000 ekin = 2.75398705152147 | erot = 3.15852296699156 | epot = -19.195047687236 | etot = -13.282537668723 +920000 ekin = 2.7454994548339 | erot = 3.2005917707977 | epot = -19.2286288944091 | etot = -13.2825376687775 +921000 ekin = 2.74117522185331 | erot = 3.23390288539821 | epot = -19.257615776068 | etot = -13.2825376688165 +922000 ekin = 2.74423942349208 | erot = 3.25833644681568 | epot = -19.2851135392148 | etot = -13.282537668907 +923000 ekin = 2.75519506145705 | erot = 3.27241102947033 | epot = -19.3101437598841 | etot = -13.2825376689567 +924000 ekin = 2.7739447954554 | erot = 3.27524658464716 | epot = -19.3317290491124 | etot = -13.2825376690098 +925000 ekin = 2.79984975930912 | erot = 3.26648541912473 | epot = -19.3488728475327 | etot = -13.2825376690988 +926000 ekin = 2.83154188646909 | erot = 3.24600163470344 | epot = -19.3600811904065 | etot = -13.282537669234 +927000 ekin = 2.86690921927924 | erot = 3.21375665515251 | epot = -19.3632035438309 | etot = -13.2825376693992 +928000 ekin = 2.90327996746315 | erot = 3.16982824225361 | epot = -19.355645879275 | etot = -13.2825376695582 +929000 ekin = 2.93775285768297 | erot = 3.11459709937969 | epot = -19.3348876267298 | etot = -13.2825376696671 +930000 ekin = 2.96759841379162 | erot = 3.04898886674992 | epot = -19.2991249502297 | etot = -13.2825376696882 +931000 ekin = 2.99062544127955 | erot = 2.97467062306529 | epot = -19.2478337339459 | etot = -13.2825376696011 +932000 ekin = 3.00543704340314 | erot = 2.89412065066031 | epot = -19.1820953634703 | etot = -13.2825376694069 +933000 ekin = 3.01154336745331 | erot = 2.81054368701041 | epot = -19.1046247235875 | etot = -13.2825376691237 +934000 ekin = 3.00929679360139 | erot = 2.72759799680406 | epot = -19.0194324597362 | etot = -13.2825376693307 +935000 ekin = 2.99746134196625 | erot = 2.6462580748832 | epot = -18.9262570860315 | etot = -13.282537669182 +936000 ekin = 2.97526415103787 | erot = 2.56749092791625 | epot = -18.8252927479484 | etot = -13.2825376689942 +937000 ekin = 2.94352512534142 | erot = 2.49335517907333 | epot = -18.7194179731942 | etot = -13.2825376687795 +938000 ekin = 2.90367826460953 | erot = 2.42575018416443 | epot = -18.6119661173247 | etot = -13.2825376685508 +939000 ekin = 2.85762227332947 | erot = 2.36633148508484 | epot = -18.5064914267463 | etot = -13.282537668332 +940000 ekin = 2.80750328433938 | erot = 2.31642989471101 | epot = -18.4064708471881 | etot = -13.2825376681377 +941000 ekin = 2.75550936315199 | erot = 2.27698712574217 | epot = -18.3150341568762 | etot = -13.282537667982 +942000 ekin = 2.70367879381712 | erot = 2.24846537191208 | epot = -18.2346818336126 | etot = -13.2825376678834 +943000 ekin = 2.65376367606827 | erot = 2.23082283410801 | epot = -18.1671241780099 | etot = -13.2825376678336 +944000 ekin = 2.60720594190486 | erot = 2.22360475791271 | epot = -18.1133483676354 | etot = -13.2825376678178 +945000 ekin = 2.56519856453037 | erot = 2.22610144827738 | epot = -18.0738376806168 | etot = -13.282537667809 +946000 ekin = 2.52882759913744 | erot = 2.23758213189974 | epot = -18.0489473988157 | etot = -13.2825376677785 +947000 ekin = 2.49923315497847 | erot = 2.25754573394355 | epot = -18.0393165566274 | etot = -13.2825376677054 +948000 ekin = 2.47771007490038 | erot = 2.28590689257171 | epot = -18.04615463506 | etot = -13.2825376675879 +949000 ekin = 2.46568539864087 | erot = 2.32304174073513 | epot = -18.0712648068282 | etot = -13.2825376674522 +950000 ekin = 2.46454516557792 | erot = 2.36959060782326 | epot = -18.1166734407329 | etot = -13.2825376673317 +951000 ekin = 2.47533994997988 | erot = 2.42623129981836 | epot = -18.1841089170701 | etot = -13.2825376672718 +952000 ekin = 2.49848236352815 | erot = 2.49338196896345 | epot = -18.2744019998023 | etot = -13.2825376673107 +953000 ekin = 2.53348398193916 | erot = 2.57089243328743 | epot = -18.3869140826966 | etot = -13.28253766747 +954000 ekin = 2.57882587532342 | erot = 2.65786416805845 | epot = -18.519227711132 | etot = -13.2825376677502 +955000 ekin = 2.63199527599012 | erot = 2.75261052013185 | epot = -18.6671434642546 | etot = -13.2825376681326 +956000 ekin = 2.68967924815822 | erot = 2.85274255005244 | epot = -18.8249594667971 | etot = -13.2825376685864 +957000 ekin = 2.74806771946834 | erot = 2.95533472441412 | epot = -18.9859401129583 | etot = -13.2825376690759 +958000 ekin = 2.8031986668001 | erot = 3.05711581061144 | epot = -19.1428521469807 | etot = -13.2825376695691 +959000 ekin = 2.85127801275525 | erot = 3.15464148732907 | epot = -19.2884571701257 | etot = -13.2825376700414 +960000 ekin = 2.88892608818491 | erot = 3.24442918289745 | epot = -19.4158929415587 | etot = -13.2825376704763 +961000 ekin = 2.91333465071856 | erot = 3.32306194469326 | epot = -19.5189342662741 | etot = -13.2825376708623 +962000 ekin = 2.922351418879 | erot = 3.3872858534114 | epot = -19.5921749434782 | etot = -13.2825376711878 +963000 ekin = 2.91452965717995 | erot = 3.43412743872974 | epot = -19.6311947673485 | etot = -13.2825376714389 +964000 ekin = 2.88918087862635 | erot = 3.46104482999767 | epot = -19.632763380221 | etot = -13.282537671597 +965000 ekin = 2.84645277180946 | erot = 3.46610960648151 | epot = -19.5951000499324 | etot = -13.2825376716414 +966000 ekin = 2.78809663571847 | erot = 3.44886971922285 | epot = -19.5195040264054 | etot = -13.2825376714641 +967000 ekin = 2.71967964182096 | erot = 3.41234902495006 | epot = -19.4145663381934 | etot = -13.2825376714224 +968000 ekin = 2.64387658032753 | erot = 3.35650459869427 | epot = -19.2829188502389 | etot = -13.2825376712171 +969000 ekin = 2.5636598359908 | erot = 3.28213071774803 | epot = -19.1283282245599 | etot = -13.282537670821 +970000 ekin = 2.48311062142641 | erot = 3.19174642313887 | epot = -18.9573947148006 | etot = -13.2825376702353 +971000 ekin = 2.40743965733721 | erot = 3.08950974407855 | epot = -18.7794870709146 | etot = -13.2825376694988 +972000 ekin = 2.34264905762229 | erot = 2.98071332522745 | epot = -18.6059000516929 | etot = -13.2825376688431 +973000 ekin = 2.29453827360496 | erot = 2.87084836320828 | epot = -18.4479243047972 | etot = -13.282537667984 +974000 ekin = 2.26986492523629 | erot = 2.76590322630273 | epot = -18.3183058187963 | etot = -13.2825376672573 +975000 ekin = 2.27457634340147 | erot = 2.67096736257246 | epot = -18.2280813727252 | etot = -13.2825376667513 +976000 ekin = 2.31300758345889 | erot = 2.58967385348542 | epot = -18.1852191035746 | etot = -13.2825376666303 +977000 ekin = 2.38775385248975 | erot = 2.52429198072532 | epot = -18.1945835001601 | etot = -13.282537666945 +978000 ekin = 2.49343132116534 | erot = 2.47478959071677 | epot = -18.250758581399 | etot = -13.2825376695168 +979000 ekin = 2.63194261796709 | erot = 2.43666985312452 | epot = -18.3511501394741 | etot = -13.2825376683825 +980000 ekin = 2.80143349398027 | erot = 2.41383709773151 | epot = -18.4978082614141 | etot = -13.2825376697023 +981000 ekin = 2.97613228560276 | erot = 2.40353470196688 | epot = -18.6622046578968 | etot = -13.2825376703271 +982000 ekin = 3.15493786386392 | erot = 2.40097885129711 | epot = -18.8384543865171 | etot = -13.2825376713561 +983000 ekin = 3.32895075407343 | erot = 2.40358703807687 | epot = -19.0150754641488 | etot = -13.2825376719985 +984000 ekin = 3.48942626012081 | erot = 2.40902391909424 | epot = -19.1809878517146 | etot = -13.2825376724995 +985000 ekin = 3.63060554065164 | erot = 2.41512886518655 | epot = -19.3282720786893 | etot = -13.2825376728511 +986000 ekin = 3.74861810546827 | erot = 2.42024356026037 | epot = -19.4513993386244 | etot = -13.2825376728957 +987000 ekin = 3.84212741102323 | erot = 2.42421773192364 | epot = -19.5488828158586 | etot = -13.2825376729117 +988000 ekin = 3.91118765036607 | erot = 2.42704295376118 | epot = -19.6207682769566 | etot = -13.2825376728293 +989000 ekin = 3.95686695907234 | erot = 2.42875435934639 | epot = -19.6681589910888 | etot = -13.28253767267 +990000 ekin = 3.98122336719007 | erot = 2.42964012334027 | epot = -19.6934011629788 | etot = -13.2825376724485 +991000 ekin = 3.98715071444002 | erot = 2.43015135461192 | epot = -19.6998397412253 | etot = -13.2825376721734 +992000 ekin = 3.97827672381777 | erot = 2.43082965983246 | epot = -19.6916440567119 | etot = -13.2825376730616 +993000 ekin = 3.95551199283863 | erot = 2.42901824167109 | epot = -19.667067907421 | etot = -13.2825376729113 +994000 ekin = 3.91976370648951 | erot = 2.42191618451507 | epot = -19.6242175637032 | etot = -13.2825376726986 +995000 ekin = 3.87458078794846 | erot = 2.4093277557877 | epot = -19.5664462161636 | etot = -13.2825376724274 +996000 ekin = 3.82377191573499 | erot = 2.39162261227942 | epot = -19.4979322001273 | etot = -13.2825376721129 +997000 ekin = 3.77108738620107 | erot = 2.36980944943232 | epot = -19.4234345074163 | etot = -13.282537671783 +998000 ekin = 3.71986049080444 | erot = 2.34548651217898 | epot = -19.3478846744548 | etot = -13.2825376714714 +999000 ekin = 3.67268794449355 | erot = 2.32066228967754 | epot = -19.2758879053829 | etot = -13.2825376712118 +1000000 ekin = 3.63122130708104 | erot = 2.29747929874878 | epot = -19.2112382768594 | etot = -13.2825376710296 + 1000000 0.16138761 -1.2609484 0.060246044 -0.97375106 -5.5311015e-05 +Loop time of 27.9244 on 1 procs for 1000000 steps with 16 atoms + +Performance: 30940.635 tau/day, 35810.920 timesteps/s +98.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.096 | 24.096 | 24.096 | 0.0 | 86.29 +Bond | 0.98737 | 0.98737 | 0.98737 | 0.0 | 3.54 +Neigh | 0.000168 | 0.000168 | 0.000168 | 0.0 | 0.00 +Comm | 0.20002 | 0.20002 | 0.20002 | 0.0 | 0.72 +Output | 1e-05 | 1e-05 | 1e-05 | 0.0 | 0.00 +Modify | 2.3385 | 2.3385 | 2.3385 | 0.0 | 8.37 +Other | | 0.3022 | | | 1.08 + +Nlocal: 16.0 ave 16.0 max 16.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.0 ave 0.0 max 0.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 77.0 ave 77.0 max 77.0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 77 +Ave neighs/atom = 4.8125 +Ave special neighs/atom = 3.75 +Neighbor list builds = 7 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:27 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.4 new file mode 100644 index 0000000000..aa5a15156a --- /dev/null +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Jun20.duplex4.g++.4 @@ -0,0 +1,1183 @@ +LAMMPS (30 Jun 2020) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +WARNING: Atom_style hybrid defines both pertype and peratom masses - both must be set, only peratom masses will be used (../atom_vec_hybrid.cpp:156) +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex4 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 2.0 0.25 0.761070781051 +special_bonds lj 0 1 1 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + +pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 +pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot +fix 1 all nve/asphere + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb +comm_modify cutoff 2.5 + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3014979 + ghost atom cutoff = 3.3014979 + binsize = 1.650749, bins = 25 25 25 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxrna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +WARNING: Communication cutoff adjusted to 3.3014979169291987 (../comm.cpp:690) +0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 +Per MPI rank memory allocation (min/avg/max) = 8.005 | 8.062 | 8.119 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 +1000 ekin = 0.00448503054655829 | erot = 0.00825381229599554 | epot = -13.2952764343121 | etot = -13.2825375914696 +2000 ekin = 0.0179027901180383 | erot = 0.0327684151333158 | epot = -13.333208796773 | etot = -13.2825375915216 +3000 ekin = 0.0401478317723388 | erot = 0.0728240143062734 | epot = -13.3955094376812 | etot = -13.2825375916026 +4000 ekin = 0.0710654348932012 | erot = 0.127292706282676 | epot = -13.4808957328803 | etot = -13.2825375917044 +5000 ekin = 0.110480309743627 | erot = 0.194739074279345 | epot = -13.58775697584 | etot = -13.282537591817 +6000 ekin = 0.158231230694386 | erot = 0.273546913858364 | epot = -13.7143157364821 | etot = -13.2825375919294 +7000 ekin = 0.214206450831694 | erot = 0.362058396900661 | epot = -13.8588024397635 | etot = -13.2825375920312 +8000 ekin = 0.27837411184999 | erot = 0.458709556671591 | epot = -14.0196212606354 | etot = -13.2825375921138 +9000 ekin = 0.350802094030117 | erot = 0.562145629087582 | epot = -14.1954853152897 | etot = -13.282537592172 +10000 ekin = 0.431663021447632 | erot = 0.671302139461542 | epot = -14.3855027531133 | etot = -13.2825375922041 +11000 ekin = 0.521222365620092 | erot = 0.785442646223518 | epot = -14.5892026040564 | etot = -13.2825375922128 +12000 ekin = 0.619810398735201 | erot = 0.90415088836544 | epot = -14.8064988793047 | etot = -13.2825375922041 +13000 ekin = 0.727781531798581 | erot = 1.02728222251184 | epot = -15.0376013464965 | etot = -13.2825375921861 +14000 ekin = 0.845466747659119 | erot = 1.15488520186341 | epot = -15.2828895416906 | etot = -13.2825375921681 +15000 ekin = 0.973515286429056 | erot = 1.28640002432427 | epot = -15.5424529041403 | etot = -13.282537593387 +16000 ekin = 1.12323013751051 | erot = 1.4038749539854 | epot = -15.8096426839246 | etot = -13.2825375924286 +17000 ekin = 1.29769272832575 | erot = 1.51347784068601 | epot = -16.0937081607386 | etot = -13.2825375917268 +18000 ekin = 1.48565191084472 | erot = 1.63592970999597 | epot = -16.4041192134335 | etot = -13.2825375925929 +19000 ekin = 1.66750911163292 | erot = 1.77940241938649 | epot = -16.7294491246356 | etot = -13.2825375936162 +20000 ekin = 1.84148924290367 | erot = 1.93695511183614 | epot = -17.0609819484045 | etot = -13.2825375936647 +21000 ekin = 2.02307741366106 | erot = 2.09844265792887 | epot = -17.4040576653927 | etot = -13.2825375938028 +22000 ekin = 2.21183606977167 | erot = 2.26260708947227 | epot = -17.7569807531574 | etot = -13.2825375939135 +23000 ekin = 2.40735468792923 | erot = 2.42817202047232 | epot = -18.1180643024984 | etot = -13.2825375940969 +24000 ekin = 2.60896890448811 | erot = 2.59357882573777 | epot = -18.4850853245068 | etot = -13.2825375942809 +25000 ekin = 2.815801354773 | erot = 2.75706655666979 | epot = -18.8554055059558 | etot = -13.282537594513 +26000 ekin = 3.02680083558447 | erot = 2.91667946897181 | epot = -19.2260178993261 | etot = -13.2825375947698 +27000 ekin = 3.24067707260278 | erot = 3.07027299756425 | epot = -19.5934876652165 | etot = -13.2825375950495 +28000 ekin = 3.45601412953551 | erot = 3.21560615187967 | epot = -19.9541578767284 | etot = -13.2825375953133 +29000 ekin = 3.67136830813179 | erot = 3.35037905822876 | epot = -20.3042849619982 | etot = -13.2825375956377 +30000 ekin = 3.88476027224393 | erot = 3.47208481891771 | epot = -20.6393826871844 | etot = -13.2825375960227 +31000 ekin = 4.09387957878907 | erot = 3.57821385031972 | epot = -20.9546310254505 | etot = -13.2825375963417 +32000 ekin = 4.2966218534583 | erot = 3.6664860653108 | epot = -21.2456455154184 | etot = -13.2825375966493 +33000 ekin = 4.49089153394099 | erot = 3.73482555362516 | epot = -21.5082546845017 | etot = -13.2825375969356 +34000 ekin = 4.67464118182325 | erot = 3.78142516888949 | epot = -21.7386039479011 | etot = -13.2825375971883 +35000 ekin = 4.84586411782109 | erot = 3.80480460777856 | epot = -21.9332063229965 | etot = -13.2825375973968 +36000 ekin = 5.0027094048744 | erot = 3.80394535032719 | epot = -22.0891923527598 | etot = -13.2825375975582 +37000 ekin = 5.14355281474345 | erot = 3.77833709530338 | epot = -22.2044275077127 | etot = -13.2825375976659 +38000 ekin = 5.26699752588952 | erot = 3.72801268545681 | epot = -22.2775478090603 | etot = -13.282537597714 +39000 ekin = 5.37191151713971 | erot = 3.65359747923658 | epot = -22.3080465940747 | etot = -13.2825375976984 +40000 ekin = 5.45746010972539 | erot = 3.55633701588603 | epot = -22.2963347232318 | etot = -13.2825375976204 +41000 ekin = 5.52312188621432 | erot = 3.43809872369872 | epot = -22.2437582073857 | etot = -13.2825375974727 +42000 ekin = 5.56872044212123 | erot = 3.3013527933319 | epot = -22.1526108327172 | etot = -13.2825375972641 +43000 ekin = 5.59443660083054 | erot = 3.14910305123766 | epot = -22.0260772490709 | etot = -13.2825375970027 +44000 ekin = 5.60078634437832 | erot = 2.98477133565166 | epot = -21.8680952767313 | etot = -13.2825375967014 +45000 ekin = 5.58859564323475 | erot = 2.81204277265363 | epot = -21.6831760122637 | etot = -13.2825375963753 +46000 ekin = 5.55896198288938 | erot = 2.6346956216755 | epot = -21.4761952006028 | etot = -13.2825375960379 +47000 ekin = 5.51320424222089 | erot = 2.45646420183095 | epot = -21.2522060397504 | etot = -13.2825375956985 +48000 ekin = 5.45280176988658 | erot = 2.28095947573165 | epot = -21.0162988409789 | etot = -13.2825375953606 +49000 ekin = 5.37933239946777 | erot = 2.11161440403301 | epot = -20.7734843985466 | etot = -13.2825375950459 +50000 ekin = 5.29440598595322 | erot = 1.95156309993227 | epot = -20.5285066806364 | etot = -13.2825375947509 +51000 ekin = 5.19960275040365 | erot = 1.80366343983081 | epot = -20.2858037847169 | etot = -13.2825375944825 +52000 ekin = 5.09642319962078 | erot = 1.6704687709701 | epot = -20.0494295648296 | etot = -13.2825375942388 +53000 ekin = 4.98624639554453 | erot = 1.55427111116844 | epot = -19.8230551007342 | etot = -13.2825375940213 +54000 ekin = 4.87030445561618 | erot = 1.4571046995688 | epot = -19.6099467490168 | etot = -13.2825375938318 +55000 ekin = 4.74966978520253 | erot = 1.3807464290206 | epot = -19.4129538078759 | etot = -13.2825375936527 +56000 ekin = 4.62525646671059 | erot = 1.32681969001188 | epot = -19.2346137502498 | etot = -13.2825375935274 +57000 ekin = 4.49783496228329 | erot = 1.29648861711317 | epot = -19.0768611728244 | etot = -13.2825375934279 +58000 ekin = 4.3680583246168 | erot = 1.29057331365756 | epot = -18.9411692316282 | etot = -13.2825375933538 +59000 ekin = 4.23649045860609 | erot = 1.30961007130899 | epot = -18.828638123218 | etot = -13.2825375933029 +60000 ekin = 4.10363649615241 | erot = 1.35385055377105 | epot = -18.7400246431965 | etot = -13.2825375932731 +61000 ekin = 3.96997203629848 | erot = 1.42326526715471 | epot = -18.6757748967159 | etot = -13.2825375932627 +62000 ekin = 3.8361228573534 | erot = 1.51750909475347 | epot = -18.63616954536 | etot = -13.2825375932531 +63000 ekin = 3.70275913153356 | erot = 1.63593500305273 | epot = -18.6212317278744 | etot = -13.2825375932881 +64000 ekin = 3.57028395426148 | erot = 1.77765695762388 | epot = -18.6304785052257 | etot = -13.2825375933403 +65000 ekin = 3.43939724701883 | erot = 1.94136642645281 | epot = -18.6633012668463 | etot = -13.2825375933747 +66000 ekin = 3.31090885650503 | erot = 2.12543845180006 | epot = -18.7188849017622 | etot = -13.2825375934572 +67000 ekin = 3.18539537800154 | erot = 2.32812634152817 | epot = -18.7960593130801 | etot = -13.2825375935504 +68000 ekin = 3.0635338653806 | erot = 2.54742667497474 | epot = -18.8934981340094 | etot = -13.2825375936541 +69000 ekin = 2.94609585152155 | erot = 2.78109018587035 | epot = -19.009723631161 | etot = -13.2825375937691 +70000 ekin = 2.83393040716521 | erot = 3.02662959649543 | epot = -19.1430975975569 | etot = -13.2825375938963 +71000 ekin = 2.72793726696403 | erot = 3.28133994286028 | epot = -19.2918148038557 | etot = -13.2825375940314 +72000 ekin = 2.62902971043669 | erot = 3.54239819983024 | epot = -19.4539655044234 | etot = -13.2825375941565 +73000 ekin = 2.53808722042923 | erot = 3.80701983458394 | epot = -19.6276446493613 | etot = -13.2825375943481 +74000 ekin = 2.45592865526949 | erot = 4.07171344127284 | epot = -19.8101796911555 | etot = -13.2825375946132 +75000 ekin = 2.3833072864547 | erot = 4.33220600221002 | epot = -19.9980508835331 | etot = -13.2825375948683 +76000 ekin = 2.32085819246852 | erot = 4.58430888321027 | epot = -20.1877046708076 | etot = -13.2825375951288 +77000 ekin = 2.26905284042002 | erot = 4.82394209159159 | epot = -20.3755325274035 | etot = -13.2825375953919 +78000 ekin = 2.22818215579792 | erot = 5.04720004762804 | epot = -20.5579197990804 | etot = -13.2825375956544 +79000 ekin = 2.19835990746569 | erot = 5.25044819004257 | epot = -20.7313456933952 | etot = -13.2825375958869 +80000 ekin = 2.17954213158754 | erot = 5.43056087724072 | epot = -20.8926406049113 | etot = -13.2825375960831 +81000 ekin = 2.17154912845079 | erot = 5.58515654974133 | epot = -21.0392432744253 | etot = -13.2825375962332 +82000 ekin = 2.17396051633385 | erot = 5.71255070218911 | epot = -21.1690488148905 | etot = -13.2825375963675 +83000 ekin = 2.18608268543497 | erot = 5.8115938913987 | epot = -21.2802141733995 | etot = -13.2825375965659 +84000 ekin = 2.20694055797086 | erot = 5.88143457462865 | epot = -21.3709127292227 | etot = -13.2825375966232 +85000 ekin = 2.2355007346888 | erot = 5.9224847336172 | epot = -21.440523064944 | etot = -13.282537596638 +86000 ekin = 2.27071025957208 | erot = 5.93583657914561 | epot = -21.4890844353357 | etot = -13.282537596618 +87000 ekin = 2.31151705668532 | erot = 5.92306118835237 | epot = -21.5171158416083 | etot = -13.2825375965707 +88000 ekin = 2.35689880582359 | erot = 5.88606517856767 | epot = -21.5255015808933 | etot = -13.282537596502 +89000 ekin = 2.40589192121093 | erot = 5.82697176767523 | epot = -21.515401285302 | etot = -13.2825375964158 +90000 ekin = 2.45762089189478 | erot = 5.74803678246289 | epot = -21.4881952706713 | etot = -13.2825375963137 +91000 ekin = 2.51132727735637 | erot = 5.65159908896529 | epot = -21.4454639625174 | etot = -13.2825375961958 +92000 ekin = 2.56639616299203 | erot = 5.54005576568085 | epot = -21.3889895247349 | etot = -13.282537596062 +93000 ekin = 2.62237587147907 | erot = 5.41584923925793 | epot = -21.3207627066506 | etot = -13.2825375959136 +94000 ekin = 2.6789853628744 | erot = 5.28145076624312 | epot = -21.242973724871 | etot = -13.2825375957535 +95000 ekin = 2.73610698777042 | erot = 5.1393322247884 | epot = -21.1579768081446 | etot = -13.2825375955858 +96000 ekin = 2.79376736409308 | erot = 4.99192351961226 | epot = -21.0682284791232 | etot = -13.2825375954179 +97000 ekin = 2.85209759177855 | erot = 4.84155102932086 | epot = -20.9761862163575 | etot = -13.2825375952581 +98000 ekin = 2.91128043087762 | erot = 4.69036811429654 | epot = -20.8841861402892 | etot = -13.2825375951151 +99000 ekin = 2.97148865716326 | erot = 4.54028690688497 | epot = -20.7943131590452 | etot = -13.282537594997 +100000 ekin = 3.03281936548454 | erot = 4.39291958378067 | epot = -20.7082765441758 | etot = -13.2825375949106 +101000 ekin = 3.09523162855491 | erot = 4.24953761553784 | epot = -20.6273068389531 | etot = -13.2825375948603 +102000 ekin = 3.15849350649712 | erot = 4.11105261279967 | epot = -20.552083714145 | etot = -13.2825375948482 +103000 ekin = 3.22212928739632 | erot = 3.97803233781191 | epot = -20.4826992200835 | etot = -13.2825375948753 +104000 ekin = 3.28539028419995 | erot = 3.85073569994647 | epot = -20.4186635790814 | etot = -13.282537594935 +105000 ekin = 3.34731475817756 | erot = 3.72912316717864 | epot = -20.3589755203797 | etot = -13.2825375950235 +106000 ekin = 3.40672794730861 | erot = 3.61292637549597 | epot = -20.3021919179397 | etot = -13.2825375951351 +107000 ekin = 3.46228544964886 | erot = 3.50170395486082 | epot = -20.2465269997722 | etot = -13.2825375952625 +108000 ekin = 3.51253156080083 | erot = 3.39489824023779 | epot = -20.1899673964366 | etot = -13.282537595398 +109000 ekin = 3.55597480315881 | erot = 3.2918729970377 | epot = -20.1303853957321 | etot = -13.2825375955356 +110000 ekin = 3.59118238705156 | erot = 3.19193918351237 | epot = -20.0656591662303 | etot = -13.2825375956664 +111000 ekin = 3.6168734377865 | erot = 3.09439958031586 | epot = -19.993810613884 | etot = -13.2825375957817 +112000 ekin = 3.63202144077097 | erot = 2.99858073408855 | epot = -19.9131397707325 | etot = -13.282537595873 +113000 ekin = 3.6359567760499 | erot = 2.90386796422028 | epot = -19.8223623362014 | etot = -13.2825375959312 +114000 ekin = 3.62846110509032 | erot = 2.80974594394075 | epot = -19.7207446449794 | etot = -13.2825375959483 +115000 ekin = 3.60984333606135 | erot = 2.71584476484498 | epot = -19.6082256968239 | etot = -13.2825375959176 +116000 ekin = 3.5809859294631 | erot = 2.62198860618847 | epot = -19.4855121314881 | etot = -13.2825375958365 +117000 ekin = 3.54334240221411 | erot = 2.52827901424299 | epot = -19.354159012147 | etot = -13.2825375956899 +118000 ekin = 3.49891828359518 | erot = 2.43512420844321 | epot = -19.2165800875462 | etot = -13.2825375955078 +119000 ekin = 3.45018316481888 | erot = 2.3431314417893 | epot = -19.0758522018948 | etot = -13.2825375952866 +120000 ekin = 3.39991853306425 | erot = 2.25319419875556 | epot = -18.9356503268585 | etot = -13.2825375950387 +121000 ekin = 3.35105152049006 | erot = 2.1664659738711 | epot = -18.8000550891398 | etot = -13.2825375947787 +122000 ekin = 3.30648176977477 | erot = 2.08430580539905 | epot = -18.6733251696944 | etot = -13.2825375945206 +123000 ekin = 3.2689296615607 | erot = 2.00820635396295 | epot = -18.5596736097996 | etot = -13.282537594276 +124000 ekin = 3.24083330103893 | erot = 1.93971532774534 | epot = -18.4630862228354 | etot = -13.2825375940511 +125000 ekin = 3.22476145827485 | erot = 1.8802958129316 | epot = -18.387594863397 | etot = -13.2825375921905 +126000 ekin = 3.14878052704725 | erot = 1.84062475589711 | epot = -18.2719429098034 | etot = -13.282537626859 +127000 ekin = 2.94943277103416 | erot = 1.88659542758862 | epot = -18.11856577358 | etot = -13.2825375749572 +128000 ekin = 3.16220879321558 | erot = 1.96338946783192 | epot = -18.4081359062159 | etot = -13.2825376451684 +129000 ekin = 3.31015030132692 | erot = 1.94720836362345 | epot = -18.5398963214827 | etot = -13.2825376565323 +130000 ekin = 3.44972038724563 | erot = 1.92633510568783 | epot = -18.6585931496318 | etot = -13.2825376566984 +131000 ekin = 3.58872168957087 | erot = 1.90769906106584 | epot = -18.7789584074295 | etot = -13.2825376567928 +132000 ekin = 3.72319125317256 | erot = 1.89293715413269 | epot = -18.8986660641582 | etot = -13.282537656853 +133000 ekin = 3.8497825175539 | erot = 1.88373597103122 | epot = -19.0160561454723 | etot = -13.2825376568872 +134000 ekin = 3.9655798495172 | erot = 1.8817190850278 | epot = -19.1298365915079 | etot = -13.2825376569629 +135000 ekin = 4.06807957718167 | erot = 1.88790714285721 | epot = -19.2385243770747 | etot = -13.2825376570358 +136000 ekin = 4.15531911327304 | erot = 1.90286269173082 | epot = -19.3407194621007 | etot = -13.2825376570969 +137000 ekin = 4.22592766896971 | erot = 1.92681130724396 | epot = -19.4352766333492 | etot = -13.2825376571355 +138000 ekin = 4.27918313098009 | erot = 1.95973390207694 | epot = -19.5214546902017 | etot = -13.2825376571446 +139000 ekin = 4.31500256681588 | erot = 2.00154238231142 | epot = -19.5990826062102 | etot = -13.2825376570829 +140000 ekin = 4.33403278412117 | erot = 2.05223040229225 | epot = -19.6688008434059 | etot = -13.2825376569925 +141000 ekin = 4.33751047770814 | erot = 2.11180924821164 | epot = -19.7318573827859 | etot = -13.2825376568661 +142000 ekin = 4.32708478663596 | erot = 2.18042096416729 | epot = -19.7900434075185 | etot = -13.2825376567153 +143000 ekin = 4.30467959787758 | erot = 2.25833701673771 | epot = -19.845554271157 | etot = -13.2825376565417 +144000 ekin = 4.27235382259283 | erot = 2.3459516541184 | epot = -19.9008431331017 | etot = -13.2825376563904 +145000 ekin = 4.23214636981281 | erot = 2.44344334214771 | epot = -19.9581273682276 | etot = -13.2825376562671 +146000 ekin = 4.18594231916965 | erot = 2.55071340549387 | epot = -20.0191933808494 | etot = -13.2825376561859 +147000 ekin = 4.13537962661628 | erot = 2.66728850163299 | epot = -20.0852057844054 | etot = -13.2825376561562 +148000 ekin = 4.08179900889746 | erot = 2.79223549069502 | epot = -20.1565721557737 | etot = -13.2825376561812 +149000 ekin = 4.02623498472355 | erot = 2.92411986899913 | epot = -20.2328925099828 | etot = -13.2825376562601 +150000 ekin = 3.96943958307735 | erot = 3.06100347347696 | epot = -20.3129807129432 | etot = -13.2825376563889 +151000 ekin = 3.91192645323312 | erot = 3.20047132483891 | epot = -20.3949354346338 | etot = -13.2825376565618 +152000 ekin = 3.85402372610912 | erot = 3.3396787748025 | epot = -20.4762401576838 | etot = -13.2825376567722 +153000 ekin = 3.79592773401811 | erot = 3.47541715770496 | epot = -20.5538825487347 | etot = -13.2825376570116 +154000 ekin = 3.7377553070406 | erot = 3.60420547216162 | epot = -20.6244984364711 | etot = -13.2825376572689 +155000 ekin = 3.67959791029876 | erot = 3.72242217783006 | epot = -20.6845577456572 | etot = -13.2825376575284 +156000 ekin = 3.62158147939242 | erot = 3.82649073830597 | epot = -20.7306098754674 | etot = -13.282537657769 +157000 ekin = 3.56393625541153 | erot = 3.91312084630165 | epot = -20.7595947596795 | etot = -13.2825376579664 +158000 ekin = 3.50707329925246 | erot = 3.97958736500162 | epot = -20.7691983223494 | etot = -13.2825376580953 +159000 ekin = 3.45165682738677 | erot = 4.02400734849703 | epot = -20.7582018340196 | etot = -13.2825376581358 +160000 ekin = 3.39865532558926 | erot = 4.04555903021762 | epot = -20.7267520138841 | etot = -13.2825376580772 +161000 ekin = 3.34935406486454 | erot = 4.04458967179496 | epot = -20.6764813945816 | etot = -13.2825376579221 +162000 ekin = 3.30532015421547 | erot = 4.02258247379647 | epot = -20.6104402856973 | etot = -13.2825376576853 +163000 ekin = 3.26831809803595 | erot = 3.98198669358187 | epot = -20.5328424490092 | etot = -13.2825376573914 +164000 ekin = 3.24018500158393 | erot = 3.92594872656758 | epot = -20.448671385221 | etot = -13.2825376570695 +165000 ekin = 3.22267663501618 | erot = 3.85799639398401 | epot = -20.3632106857525 | etot = -13.2825376567523 +166000 ekin = 3.21735668268655 | erot = 3.78179957337404 | epot = -20.2816939123394 | etot = -13.2825376562788 +167000 ekin = 3.22508554133831 | erot = 3.70216421851945 | epot = -20.2097874159608 | etot = -13.282537656103 +168000 ekin = 3.24596106315309 | erot = 3.62279974210026 | epot = -20.1512984612667 | etot = -13.2825376560133 +169000 ekin = 3.27955383501576 | erot = 3.54538235194467 | epot = -20.1074738429824 | etot = -13.282537656022 +170000 ekin = 3.32466734771607 | erot = 3.47077759716863 | epot = -20.0779826010129 | etot = -13.2825376561282 +171000 ekin = 3.37937800793454 | erot = 3.39904334979686 | epot = -20.0609590140444 | etot = -13.282537656313 +172000 ekin = 3.44119436380834 | erot = 3.32956363469193 | epot = -20.0532956550461 | etot = -13.2825376565459 +173000 ekin = 3.5073198530207 | erot = 3.2612835945287 | epot = -20.051141104334 | etot = -13.2825376567846 +174000 ekin = 3.57497712060509 | erot = 3.19303082809317 | epot = -20.0505456056827 | etot = -13.2825376569845 +175000 ekin = 3.64173116724473 | erot = 3.12386956099425 | epot = -20.0481383853471 | etot = -13.2825376571082 +176000 ekin = 3.70574771912998 | erot = 3.05341479574251 | epot = -20.0417001720045 | etot = -13.282537657132 +177000 ekin = 3.76593888056791 | erot = 2.98204284338433 | epot = -20.0305193810041 | etot = -13.2825376570519 +178000 ekin = 3.82196164475597 | erot = 2.91094638159331 | epot = -20.0154456832348 | etot = -13.2825376568855 +179000 ekin = 3.87411507697419 | erot = 2.8420411011697 | epot = -19.9986938347981 | etot = -13.2825376566543 +180000 ekin = 3.92317967933079 | erot = 2.77773953428165 | epot = -19.9834568700055 | etot = -13.2825376563931 +181000 ekin = 3.97015764234259 | erot = 2.72070235461336 | epot = -19.973397653084 | etot = -13.2825376561281 +182000 ekin = 4.01610171617377 | erot = 2.67349840169278 | epot = -19.9721377738001 | etot = -13.2825376559335 +183000 ekin = 4.06177363427588 | erot = 2.63812245871518 | epot = -19.9824337488122 | etot = -13.2825376558212 +184000 ekin = 4.10756653676875 | erot = 2.61575603465098 | epot = -20.0058602272084 | etot = -13.2825376557887 +185000 ekin = 4.1535465296398 | erot = 2.60670565064949 | epot = -20.0427898361268 | etot = -13.2825376558375 +186000 ekin = 4.19945391071947 | erot = 2.61036353554361 | epot = -20.0923551022258 | etot = -13.2825376559627 +187000 ekin = 4.24473107430486 | erot = 2.62524898284968 | epot = -20.1525177133085 | etot = -13.282537656154 +188000 ekin = 4.28856799818638 | erot = 2.64911845928539 | epot = -20.2202241138684 | etot = -13.2825376563966 +189000 ekin = 4.33007364398987 | erot = 2.67919947077904 | epot = -20.2918107713923 | etot = -13.2825376566233 +190000 ekin = 4.36845326745392 | erot = 2.71241964780855 | epot = -20.3634105721975 | etot = -13.282537656935 +191000 ekin = 4.40242074847318 | erot = 2.74530093921345 | epot = -20.4302593449098 | etot = -13.2825376572232 +192000 ekin = 4.43037880288196 | erot = 2.77455401038569 | epot = -20.4874704712234 | etot = -13.2825376579557 +193000 ekin = 4.4483451030517 | erot = 2.79692081276062 | epot = -20.5278035740367 | etot = -13.2825376582243 +194000 ekin = 4.45438337861199 | erot = 2.80974801333428 | epot = -20.5466690503493 | etot = -13.282537658403 +195000 ekin = 4.44752201417129 | erot = 2.81136444003151 | epot = -20.5414241126783 | etot = -13.2825376584755 +196000 ekin = 4.4273718790499 | erot = 2.80121240437835 | epot = -20.5111219418613 | etot = -13.2825376584331 +197000 ekin = 4.39418615090579 | erot = 2.77991547931552 | epot = -20.4566392884973 | etot = -13.282537658276 +198000 ekin = 4.3488852650832 | erot = 2.74924294053151 | epot = -20.3806658636282 | etot = -13.2825376580135 +199000 ekin = 4.2930400637885 | erot = 2.71196807404484 | epot = -20.2875457954979 | etot = -13.2825376576645 +200000 ekin = 4.228803621182 | erot = 2.67162662745973 | epot = -20.1829679058993 | etot = -13.2825376572575 +201000 ekin = 4.1587834630136 | erot = 2.63219133391197 | epot = -20.0735124537541 | etot = -13.2825376568285 +202000 ekin = 4.08585235174851 | erot = 2.59768848811678 | epot = -19.9660784962843 | etot = -13.282537656419 +203000 ekin = 4.01290418154487 | erot = 2.57179164674953 | epot = -19.8672334843662 | etot = -13.2825376560718 +204000 ekin = 3.94257872967339 | erot = 2.55743320244059 | epot = -19.7825495879401 | etot = -13.2825376558261 +205000 ekin = 3.8769885984992 | erot = 2.55647506167898 | epot = -19.7160013158905 | etot = -13.2825376557123 +206000 ekin = 3.81748743469334 | erot = 2.56947517652909 | epot = -19.6695002669703 | etot = -13.2825376557479 +207000 ekin = 3.76451595610977 | erot = 2.59557970374973 | epot = -19.6426333157935 | etot = -13.282537655934 +208000 ekin = 3.71755329412301 | erot = 2.63256413547951 | epot = -19.6326550858557 | etot = -13.2825376562532 +209000 ekin = 3.67518956841205 | erot = 2.6770413301753 | epot = -19.6347685552552 | etot = -13.2825376566678 +210000 ekin = 3.63532366958265 | erot = 2.72484401425423 | epot = -19.6427053409585 | etot = -13.2825376571216 +211000 ekin = 3.59547812025674 | erot = 2.7715653100656 | epot = -19.6495810878672 | etot = -13.2825376575449 +212000 ekin = 3.55320133886872 | erot = 2.81319346320055 | epot = -19.6489324599365 | etot = -13.2825376578672 +213000 ekin = 3.50649761292236 | erot = 2.84671880107394 | epot = -19.6357540720304 | etot = -13.2825376580341 +214000 ekin = 3.45419694129236 | erot = 2.87055671325175 | epot = -19.6072913125676 | etot = -13.2825376580235 +215000 ekin = 3.3961705526582 | erot = 2.88465790120113 | epot = -19.5633661117115 | etot = -13.2825376578522 +216000 ekin = 3.33333457774809 | erot = 2.89027487492404 | epot = -19.506147110241 | etot = -13.2825376575688 +217000 ekin = 3.26237078851854 | erot = 2.88652329141029 | epot = -19.4314317899046 | etot = -13.2825377099757 +218000 ekin = 3.0604126920775 | erot = 2.81741383451156 | epot = -19.1603641969459 | etot = -13.2825376703569 +219000 ekin = 2.93316276967125 | erot = 2.84460250247024 | epot = -19.0603029343598 | etot = -13.2825376622183 +220000 ekin = 2.96128614843719 | erot = 2.9890414566452 | epot = -19.2328653086372 | etot = -13.2825377035548 +221000 ekin = 2.90913828063365 | erot = 3.0370109417019 | epot = -19.2286868797585 | etot = -13.2825376574229 +222000 ekin = 2.8422737694587 | erot = 3.05603303801555 | epot = -19.1808444650453 | etot = -13.2825376575711 +223000 ekin = 2.78062900949199 | erot = 3.06232144542732 | epot = -19.1254881126293 | etot = -13.28253765771 +224000 ekin = 2.72480461600021 | erot = 3.05323876331451 | epot = -19.0605810371243 | etot = -13.2825376578096 +225000 ekin = 2.67532541220304 | erot = 3.02684795807043 | epot = -18.9847110281097 | etot = -13.2825376578362 +226000 ekin = 2.63276163036917 | erot = 2.98227164387466 | epot = -18.8975709320199 | etot = -13.2825376577761 +227000 ekin = 2.59776959648546 | erot = 2.91985728396212 | epot = -18.8001645380861 | etot = -13.2825376576386 +228000 ekin = 2.57104335950858 | erot = 2.84110209326577 | epot = -18.694683110226 | etot = -13.2825376574516 +229000 ekin = 2.55319781380102 | erot = 2.74837649564429 | epot = -18.5841119666965 | etot = -13.2825376572512 +230000 ekin = 2.54463522127649 | erot = 2.64454432367442 | epot = -18.4717172020187 | etot = -13.2825376570678 +231000 ekin = 2.54546021784584 | erot = 2.53260284792404 | epot = -18.3606007226851 | etot = -13.2825376569152 +232000 ekin = 2.55549307881052 | erot = 2.41545023211231 | epot = -18.2534809677089 | etot = -13.2825376567861 +233000 ekin = 2.57438548648707 | erot = 2.29583418255659 | epot = -18.1527573257021 | etot = -13.2825376566584 +234000 ekin = 2.60178443029238 | erot = 2.17645519655946 | epot = -18.0607772833611 | etot = -13.2825376565093 +235000 ekin = 2.63745218021138 | erot = 2.06012244390592 | epot = -17.9801122804485 | etot = -13.2825376563312 +236000 ekin = 2.68126373962444 | erot = 1.94983176913362 | epot = -17.9136331648965 | etot = -13.2825376561384 +237000 ekin = 2.73306880567087 | erot = 1.84868049785769 | epot = -17.8642869594917 | etot = -13.2825376559632 +238000 ekin = 2.79247907581076 | erot = 1.75962709169706 | epot = -17.8346438233489 | etot = -13.2825376558411 +239000 ekin = 2.85867594437833 | erot = 1.68518476454709 | epot = -17.8263983647234 | etot = -13.282537655798 +240000 ekin = 2.93031183915998 | erot = 1.62715662270522 | epot = -17.840006117709 | etot = -13.2825376558438 +241000 ekin = 3.00552986743756 | erot = 1.58648515289486 | epot = -17.8745526763053 | etot = -13.2825376559729 +242000 ekin = 3.0820836546576 | erot = 1.5632372672336 | epot = -17.9278585780576 | etot = -13.2825376561664 +243000 ekin = 3.15752262719394 | erot = 1.55671134418848 | epot = -17.9967716277795 | etot = -13.282537656397 +244000 ekin = 3.22940955213892 | erot = 1.56564064462356 | epot = -18.0775878533954 | etot = -13.2825376566329 +245000 ekin = 3.29554303953992 | erot = 1.58846457360084 | epot = -18.1665452699808 | etot = -13.28253765684 +246000 ekin = 3.35415939736937 | erot = 1.6236315970523 | epot = -18.2603286514115 | etot = -13.2825376569898 +247000 ekin = 3.40408574270723 | erot = 1.66988325611156 | epot = -18.3565066558819 | etot = -13.2825376570631 +248000 ekin = 3.4448166326331 | erot = 1.72645823945448 | epot = -18.4538125291441 | etot = -13.2825376570566 +249000 ekin = 3.47649663255696 | erot = 1.79316293261223 | epot = -18.5521972221528 | etot = -13.2825376569836 +250000 ekin = 3.49981192900835 | erot = 1.87028571125288 | epot = -18.6526352971325 | etot = -13.2825376568713 +251000 ekin = 3.51581851748353 | erot = 1.95837689015936 | epot = -18.7567330643956 | etot = -13.2825376567528 +252000 ekin = 3.52575126869662 | erot = 2.05795546201388 | epot = -18.8662443873696 | etot = -13.2825376566591 +253000 ekin = 3.53086049262996 | erot = 2.16922084359695 | epot = -18.9826189928386 | etot = -13.2825376566117 +254000 ekin = 3.5323092446383 | erot = 2.29183768672856 | epot = -19.1066845879863 | etot = -13.2825376566194 +255000 ekin = 3.53114146569609 | erot = 2.42483171779644 | epot = -19.2385108401714 | etot = -13.2825376566788 +256000 ekin = 3.5283101054336 | erot = 2.56659937924988 | epot = -19.3774471414622 | etot = -13.2825376567787 +257000 ekin = 3.52473759358505 | erot = 2.71500399460053 | epot = -19.5222792450903 | etot = -13.2825376569047 +258000 ekin = 3.52137545668075 | erot = 2.86751445186622 | epot = -19.6714275655916 | etot = -13.2825376570446 +259000 ekin = 3.51923070409731 | erot = 3.02134046698861 | epot = -19.8231088282789 | etot = -13.282537657193 +260000 ekin = 3.51933841084731 | erot = 3.17353025732487 | epot = -19.9754063255239 | etot = -13.2825376573517 +261000 ekin = 3.52267851351005 | erot = 3.32101670247621 | epot = -20.1262328735157 | etot = -13.2825376575294 +262000 ekin = 3.53003333481016 | erot = 3.46062452427784 | epot = -20.2731955168254 | etot = -13.2825376577374 +263000 ekin = 3.54180424035237 | erot = 3.58907231404639 | epot = -20.4134142123818 | etot = -13.282537657983 +264000 ekin = 3.55787447685355 | erot = 3.7030112779332 | epot = -20.5434234130516 | etot = -13.2825376582649 +265000 ekin = 3.57751330913366 | erot = 3.7991542896327 | epot = -20.6592052573327 | etot = -13.2825376585664 +266000 ekin = 3.59938201293792 | erot = 3.87452595149942 | epot = -20.7564456232916 | etot = -13.2825376588543 +267000 ekin = 3.62167235822857 | erot = 3.92682901662269 | epot = -20.8310390339333 | etot = -13.282537659082 +268000 ekin = 3.64237343768047 | erot = 3.95486700975685 | epot = -20.8797781066375 | etot = -13.2825376592002 +269000 ekin = 3.6596153375486 | erot = 3.95890941485044 | epot = -20.901062411574 | etot = -13.2825376591749 +270000 ekin = 3.67198713217804 | erot = 3.9408570080659 | epot = -20.8953817992456 | etot = -13.2825376590016 +271000 ekin = 3.67872329079266 | erot = 3.9041072632946 | epot = -20.865368212798 | etot = -13.2825376587107 +272000 ekin = 3.67969720542205 | erot = 3.85312017496749 | epot = -20.8153550387474 | etot = -13.2825376583578 +273000 ekin = 3.67523785304609 | erot = 3.79279347421283 | epot = -20.7505689852654 | etot = -13.2825376580065 +274000 ekin = 3.66585545030655 | erot = 3.72781503527724 | epot = -20.6762081432937 | etot = -13.28253765771 +275000 ekin = 3.65198266149228 | erot = 3.66213927987085 | epot = -20.5966595988644 | etot = -13.2825376575013 +276000 ekin = 3.63380683707674 | erot = 3.59866145944742 | epot = -20.5150059539162 | etot = -13.282537657392 +277000 ekin = 3.61121443635218 | erot = 3.53909052619982 | epot = -20.4328426199289 | etot = -13.2825376573769 +278000 ekin = 3.58382533557949 | erot = 3.48398196201246 | epot = -20.3503449550318 | etot = -13.2825376574399 +279000 ekin = 3.55107927466775 | erot = 3.43288767683711 | epot = -20.266504609063 | etot = -13.2825376575582 +280000 ekin = 3.512346488716 | erot = 3.38459301004971 | epot = -20.1794771564691 | etot = -13.2825376577034 +281000 ekin = 3.46705217022212 | erot = 3.33742016501593 | epot = -20.0870099930813 | etot = -13.2825376578432 +282000 ekin = 3.4148174354963 | erot = 3.28957539031116 | epot = -19.9869304837506 | etot = -13.2825376579432 +283000 ekin = 3.35561723861012 | erot = 3.23950140187618 | epot = -19.8776562984585 | etot = -13.2825376579722 +284000 ekin = 3.28993990743678 | erot = 3.18617834963535 | epot = -19.7586559149806 | etot = -13.2825376579084 +285000 ekin = 3.21891605429242 | erot = 3.12930993710604 | epot = -19.630763649145 | etot = -13.2825376577465 +286000 ekin = 3.14439051761661 | erot = 3.06934998331757 | epot = -19.4962781582957 | etot = -13.2825376573615 +287000 ekin = 3.06960009495524 | erot = 3.00728050107473 | epot = -19.3594182531579 | etot = -13.2825376571279 +288000 ekin = 2.99759349423509 | erot = 2.9441365645361 | epot = -19.2242677156211 | etot = -13.2825376568499 +289000 ekin = 2.93122590326888 | erot = 2.88109280424439 | epot = -19.0948563640672 | etot = -13.2825376565539 +290000 ekin = 2.87364775959469 | erot = 2.81936189019821 | epot = -18.9755473060555 | etot = -13.2825376562626 +291000 ekin = 2.82808392253171 | erot = 2.76008269212137 | epot = -18.8707042706452 | etot = -13.2825376559921 +292000 ekin = 2.79759576435947 | erot = 2.70430482357441 | epot = -18.7844382436877 | etot = -13.2825376557538 +293000 ekin = 2.78483509079536 | erot = 2.65304729582213 | epot = -18.7204200421748 | etot = -13.2825376555573 +294000 ekin = 2.79179688861761 | erot = 2.60738085283692 | epot = -18.6817153968686 | etot = -13.282537655414 +295000 ekin = 2.8195793452766 | erot = 2.56847294066441 | epot = -18.6705899412817 | etot = -13.2825376553407 +296000 ekin = 2.86809990605543 | erot = 2.53696733690238 | epot = -18.6876048985693 | etot = -13.2825376556115 +297000 ekin = 2.93560102202575 | erot = 2.51254790532664 | epot = -18.7306865831654 | etot = -13.2825376558131 +298000 ekin = 3.01880409347839 | erot = 2.49548083197626 | epot = -18.7968225815679 | etot = -13.2825376561133 +299000 ekin = 3.11317674937697 | erot = 2.4858527957229 | epot = -18.8815672015831 | etot = -13.2825376564832 +300000 ekin = 3.21328607489871 | erot = 2.4836345898414 | epot = -18.9794583216092 | etot = -13.2825376568691 +301000 ekin = 3.31333985043658 | erot = 2.48892965616305 | epot = -19.0848071638015 | etot = -13.2825376572019 +302000 ekin = 3.40783628219617 | erot = 2.50232511253297 | epot = -19.192699052147 | etot = -13.2825376574178 +303000 ekin = 3.49218145837423 | erot = 2.52518642841781 | epot = -19.2999055442748 | etot = -13.2825376574828 +304000 ekin = 3.56312110363128 | erot = 2.55971045465009 | epot = -19.4053692156879 | etot = -13.2825376574065 +305000 ekin = 3.6188877414327 | erot = 2.6086316969236 | epot = -19.5100570955968 | etot = -13.2825376572405 +306000 ekin = 3.65906113322095 | erot = 2.67462381277421 | epot = -19.616222603054 | etot = -13.2825376570589 +307000 ekin = 3.68422703808074 | erot = 2.75956355882326 | epot = -19.7263282538395 | etot = -13.2825376569355 +308000 ekin = 3.69555713019506 | erot = 2.86386132679045 | epot = -19.841956113912 | etot = -13.2825376569265 +309000 ekin = 3.6944221679418 | erot = 2.98601798220111 | epot = -19.9629778072023 | etot = -13.2825376570594 +310000 ekin = 3.68211177280709 | erot = 3.12248873496333 | epot = -20.0871381651018 | etot = -13.2825376573313 +311000 ekin = 3.65969154495063 | erot = 3.26786382117018 | epot = -20.2100930238327 | etot = -13.2825376577119 +312000 ekin = 3.62799191203377 | erot = 3.41533011396127 | epot = -20.3258596841446 | etot = -13.2825376581496 +313000 ekin = 3.5877057744357 | erot = 3.5573517271153 | epot = -20.4275951601311 | etot = -13.2825376585801 +314000 ekin = 3.53954680683471 | erot = 3.68647834911128 | epot = -20.5085628148833 | etot = -13.2825376589373 +315000 ekin = 3.48441731148361 | erot = 3.79616777476463 | epot = -20.5631227454135 | etot = -13.2825376591653 +316000 ekin = 3.42353216211093 | erot = 3.88149414080879 | epot = -20.5875639621498 | etot = -13.2825376592301 +317000 ekin = 3.35845872751516 | erot = 3.93962315501014 | epot = -20.5806195416508 | etot = -13.2825376591255 +318000 ekin = 3.29105546518444 | erot = 3.96997627516161 | epot = -20.5435693992194 | etot = -13.2825376588734 +319000 ekin = 3.22332073202391 | erot = 3.97407140328684 | epot = -20.4799297938271 | etot = -13.2825376585164 +320000 ekin = 3.15718962490207 | erot = 3.95509826666012 | epot = -20.3948255496699 | etot = -13.2825376581077 +321000 ekin = 3.09432530925279 | erot = 3.91739375695147 | epot = -20.2942567238344 | etot = -13.2825376576302 +322000 ekin = 3.03585792728377 | erot = 3.86620572599634 | epot = -20.1846013105925 | etot = -13.2825376573124 +323000 ekin = 2.98241823057018 | erot = 3.80588679425669 | epot = -20.0708426818679 | etot = -13.282537657041 +324000 ekin = 2.93426965651548 | erot = 3.74025042751319 | epot = -19.9570577408469 | etot = -13.2825376568183 +325000 ekin = 2.89141991680272 | erot = 3.6726505878983 | epot = -19.8466081613385 | etot = -13.2825376566375 +326000 ekin = 2.85377350486142 | erot = 3.60592095019319 | epot = -19.7422321115423 | etot = -13.2825376564876 +327000 ekin = 2.82127903351907 | erot = 3.54238718475229 | epot = -19.6462038746294 | etot = -13.2825376563581 +328000 ekin = 2.79404030192089 | erot = 3.483910798784 | epot = -19.5604887570644 | etot = -13.2825376563595 +329000 ekin = 2.77197949436551 | erot = 3.43169110626534 | epot = -19.486208256954 | etot = -13.2825376563232 +330000 ekin = 2.75494613632729 | erot = 3.38614869285078 | epot = -19.4236324854878 | etot = -13.2825376563097 +331000 ekin = 2.74315934444998 | erot = 3.34732307627103 | epot = -19.3730200770432 | etot = -13.2825376563222 +332000 ekin = 2.73688271481008 | erot = 3.31484843372441 | epot = -19.3342688048987 | etot = -13.2825376563643 +333000 ekin = 2.73633973950745 | erot = 3.28798960597169 | epot = -19.3068670019181 | etot = -13.282537656439 +334000 ekin = 2.74163678826561 | erot = 3.26568447791409 | epot = -19.2898589227256 | etot = -13.2825376565459 +335000 ekin = 2.75270974558365 | erot = 3.24660647154557 | epot = -19.2818538738098 | etot = -13.2825376566806 +336000 ekin = 2.76930297431622 | erot = 3.22925893950259 | epot = -19.2810995706514 | etot = -13.2825376568326 +337000 ekin = 2.79098432744022 | erot = 3.21211025351937 | epot = -19.2856322379457 | etot = -13.2825376569861 +338000 ekin = 2.81719266282387 | erot = 3.19377253885662 | epot = -19.2935028588019 | etot = -13.2825376571214 +339000 ekin = 2.84730801445438 | erot = 3.17321131001618 | epot = -19.3030569816885 | etot = -13.2825376572179 +340000 ekin = 2.88072770851284 | erot = 3.14995757252068 | epot = -19.3132229382912 | etot = -13.2825376572577 +341000 ekin = 2.91693042220033 | erot = 3.12427992089905 | epot = -19.3237480003317 | etot = -13.2825376572323 +342000 ekin = 2.95550483676937 | erot = 3.09726362719658 | epot = -19.3353061211112 | etot = -13.2825376571453 +343000 ekin = 2.99612679558118 | erot = 3.07075651726445 | epot = -19.3494209698602 | etot = -13.2825376570146 +344000 ekin = 3.03848111852428 | erot = 3.0471716921407 | epot = -19.3681904675347 | etot = -13.2825376568698 +345000 ekin = 3.08214069495779 | erot = 3.02917600552132 | epot = -19.393854357224 | etot = -13.2825376567449 +346000 ekin = 3.12643023842175 | erot = 3.01932391636737 | epot = -19.428291811462 | etot = -13.2825376566729 +347000 ekin = 3.1703057195056 | erot = 3.01970377198013 | epot = -19.4725471481654 | etot = -13.2825376566797 +348000 ekin = 3.21227615188226 | erot = 3.03164750475832 | epot = -19.5264613134225 | etot = -13.282537656782 +349000 ekin = 3.25037907572041 | erot = 3.05552302028579 | epot = -19.588439752994 | etot = -13.2825376569878 +350000 ekin = 3.28221302801688 | erot = 3.09061207742305 | epot = -19.6553627627352 | etot = -13.2825376572953 +351000 ekin = 3.30503586845653 | erot = 3.13508039752205 | epot = -19.722653923667 | etot = -13.2825376576884 +352000 ekin = 3.31595350171697 | erot = 3.1860592581815 | epot = -19.7845504180322 | etot = -13.2825376581337 +353000 ekin = 3.31222586318731 | erot = 3.23985471046157 | epot = -19.8346182322283 | etot = -13.2825376585794 +354000 ekin = 3.29169173965498 | erot = 3.29228360641323 | epot = -19.8665130050279 | etot = -13.2825376589597 +355000 ekin = 3.25327251247953 | erot = 3.33911881639432 | epot = -19.8749289880785 | etot = -13.2825376592046 +356000 ekin = 3.19745645460831 | erot = 3.37659336434106 | epot = -19.8565874782066 | etot = -13.2825376592572 +357000 ekin = 3.12661218039379 | erot = 3.40186563883957 | epot = -19.8110154783295 | etot = -13.2825376590961 +358000 ekin = 3.04496261886646 | erot = 3.41331336007688 | epot = -19.7408136376943 | etot = -13.2825376587509 +359000 ekin = 2.95811577563298 | erot = 3.41055161315579 | epot = -19.651205047089 | etot = -13.2825376583003 +360000 ekin = 2.87219670777394 | erot = 3.39416675335358 | epot = -19.5489011189766 | etot = -13.2825376578491 +361000 ekin = 2.79279437102874 | erot = 3.36527462495952 | epot = -19.4406066534814 | etot = -13.2825376574932 +362000 ekin = 2.72403411625464 | erot = 3.32507906116156 | epot = -19.3316508347044 | etot = -13.2825376572882 +363000 ekin = 2.66805032239925 | erot = 3.27458936074012 | epot = -19.2251773403758 | etot = -13.2825376572364 +364000 ekin = 2.62498064266495 | erot = 3.21457203232894 | epot = -19.1220903322869 | etot = -13.2825376572931 +365000 ekin = 2.5934133585228 | erot = 3.14571210015836 | epot = -19.0216631160704 | etot = -13.2825376573892 +366000 ekin = 2.5710840161418 | erot = 3.06888690043612 | epot = -18.9225085740357 | etot = -13.2825376574577 +367000 ekin = 2.55558493490964 | erot = 2.98543100060352 | epot = -18.8235535929648 | etot = -13.2825376574517 +368000 ekin = 2.54491188940922 | erot = 2.89729436784059 | epot = -18.7247439146015 | etot = -13.2825376573517 +369000 ekin = 2.53777310784879 | erot = 2.80704690677456 | epot = -18.6273576717881 | etot = -13.2825376571647 +370000 ekin = 2.53338825950404 | erot = 2.71819995751166 | epot = -18.5341258738832 | etot = -13.2825376568675 +371000 ekin = 2.53146597101848 | erot = 2.63443214139472 | epot = -18.4484357690377 | etot = -13.2825376566245 +372000 ekin = 2.53305224681624 | erot = 2.55818112001678 | epot = -18.3737710231761 | etot = -13.2825376563431 +373000 ekin = 2.53983164211236 | erot = 2.49190590621591 | epot = -18.3142752043687 | etot = -13.2825376560405 +374000 ekin = 2.55393613427103 | erot = 2.43803861080081 | epot = -18.2745124008031 | etot = -13.2825376557312 +375000 ekin = 2.57759599288795 | erot = 2.39898190221581 | epot = -18.2591155506451 | etot = -13.2825376555413 +376000 ekin = 2.61177868596817 | erot = 2.37710020071972 | epot = -18.2714165420641 | etot = -13.2825376553762 +377000 ekin = 2.6577874067594 | erot = 2.3735939710949 | epot = -18.3139190331406 | etot = -13.2825376552863 +378000 ekin = 2.71669984604439 | erot = 2.38881656768362 | epot = -18.388054069029 | etot = -13.2825376553009 +379000 ekin = 2.78887075408087 | erot = 2.42222171828648 | epot = -18.4936301278208 | etot = -13.2825376554534 +380000 ekin = 2.87358930471002 | erot = 2.47221119730558 | epot = -18.6283381577863 | etot = -13.2825376557707 +381000 ekin = 2.96878304795802 | erot = 2.53604633164079 | epot = -18.7873670358597 | etot = -13.2825376562609 +382000 ekin = 3.07087981816367 | erot = 2.60989110069411 | epot = -18.9633085757604 | etot = -13.2825376569026 +383000 ekin = 3.17493836101278 | erot = 2.68903209116685 | epot = -19.1465081098178 | etot = -13.2825376576382 +384000 ekin = 3.2751121744025 | erot = 2.76828123033664 | epot = -19.3259310631183 | etot = -13.2825376583791 +385000 ekin = 3.36541347868724 | erot = 2.84251901104316 | epot = -19.4904701487526 | etot = -13.2825376590222 +386000 ekin = 3.44062041949959 | erot = 2.90728609466406 | epot = -19.63044417364 | etot = -13.2825376594764 +387000 ekin = 3.49708416826313 | erot = 2.95929717263878 | epot = -19.7389190005902 | etot = -13.2825376596883 +388000 ekin = 3.533208999321 | erot = 2.99676007578866 | epot = -19.8125067347616 | etot = -13.2825376596519 +389000 ekin = 3.54950477191345 | erot = 3.01944441497972 | epot = -19.8514868462967 | etot = -13.2825376594035 +390000 ekin = 3.54826504042807 | erot = 3.0285237431762 | epot = -19.8593264426073 | etot = -13.282537659003 +391000 ekin = 3.53302701092141 | erot = 3.02626577204824 | epot = -19.8418304414874 | etot = -13.2825376585178 +392000 ekin = 3.50797457908268 | erot = 3.01564117086781 | epot = -19.8061534079633 | etot = -13.2825376580128 +393000 ekin = 3.47739262395814 | erot = 2.99988985775754 | epot = -19.7598201392621 | etot = -13.2825376575465 +394000 ekin = 3.44522282252884 | erot = 2.98206454116459 | epot = -19.7098250208625 | etot = -13.2825376571691 +395000 ekin = 3.41473630917259 | erot = 2.96457892120641 | epot = -19.6618528872984 | etot = -13.2825376569194 +396000 ekin = 3.38832727675762 | erot = 2.94881280953746 | epot = -19.6196777431148 | etot = -13.2825376568197 +397000 ekin = 3.36743033117316 | erot = 2.93484808692962 | epot = -19.5848160749737 | etot = -13.2825376568709 +398000 ekin = 3.35256101408232 | erot = 2.92141113768133 | epot = -19.5565098088131 | etot = -13.2825376570494 +399000 ekin = 3.34346845309996 | erot = 2.90607029857247 | epot = -19.5320764089819 | etot = -13.2825376573095 +400000 ekin = 3.33937255609299 | erot = 2.885680940137 | epot = -19.5075911538209 | etot = -13.2825376575909 +401000 ekin = 3.33924190395778 | erot = 2.85700017339113 | epot = -19.4787797351814 | etot = -13.2825376578325 +402000 ekin = 3.34205998353793 | erot = 2.81733492842804 | epot = -19.4419325699511 | etot = -13.2825376579852 +403000 ekin = 3.34703246955441 | erot = 2.76507190137147 | epot = -19.3946420289475 | etot = -13.2825376580217 +404000 ekin = 3.35370775612875 | erot = 2.69997817544394 | epot = -19.3362235895114 | etot = -13.2825376579387 +405000 ekin = 3.36200495975411 | erot = 2.62323862900913 | epot = -19.267781246516 | etot = -13.2825376577527 +406000 ekin = 3.37216882210917 | erot = 2.53727277109297 | epot = -19.1919792506945 | etot = -13.2825376574923 +407000 ekin = 3.38467286642355 | erot = 2.44541531528468 | epot = -19.1126258388987 | etot = -13.2825376571904 +408000 ekin = 3.40009251679279 | erot = 2.351546289274 | epot = -19.0341764629466 | etot = -13.2825376568798 +409000 ekin = 3.41896361161237 | erot = 2.25973253002234 | epot = -18.9612337982248 | etot = -13.2825376565901 +410000 ekin = 3.44163818667736 | erot = 2.17391337707674 | epot = -18.8980892201012 | etot = -13.2825376563471 +411000 ekin = 3.46814489278439 | erot = 2.0976400383475 | epot = -18.8483225873044 | etot = -13.2825376561725 +412000 ekin = 3.49806473021567 | erot = 2.03386747107442 | epot = -18.8144698573729 | etot = -13.2825376560828 +413000 ekin = 3.53043538014826 | erot = 1.98479597299758 | epot = -18.7977690092345 | etot = -13.2825376560887 +414000 ekin = 3.56370058652801 | erot = 1.95176512736805 | epot = -18.7980033700889 | etot = -13.2825376561928 +415000 ekin = 3.59572274043747 | erot = 1.93521132484302 | epot = -18.8134717216681 | etot = -13.2825376563876 +416000 ekin = 3.62387476619394 | erot = 1.93470676736702 | epot = -18.8411191902142 | etot = -13.2825376566532 +417000 ekin = 3.64521944272596 | erot = 1.94909657754577 | epot = -18.876853677229 | etot = -13.2825376569573 +418000 ekin = 3.65676940727155 | erot = 1.97673635559937 | epot = -18.9160434201296 | etot = -13.2825376572587 +419000 ekin = 3.65580092830723 | erot = 2.01580487492087 | epot = -18.9541434607423 | etot = -13.2825376575142 +420000 ekin = 3.64017400050826 | erot = 2.06463212116893 | epot = -18.9873437793658 | etot = -13.2825376576886 +421000 ekin = 3.60860065288942 | erot = 2.12196023054716 | epot = -19.0130985412 | etot = -13.2825376577634 +422000 ekin = 3.56080810554285 | erot = 2.18705814557018 | epot = -19.0304039088553 | etot = -13.2825376577423 +423000 ekin = 3.49756602993001 | erot = 2.2596475407574 | epot = -19.039751228337 | etot = -13.2825376576496 +424000 ekin = 3.42057977942553 | erot = 2.33965549130008 | epot = -19.0427729282486 | etot = -13.282537657523 +425000 ekin = 3.33228159149848 | erot = 2.42686463918984 | epot = -19.041683888092 | etot = -13.2825376574037 +426000 ekin = 3.23556909606388 | erot = 2.52056283158619 | epot = -19.0386695849753 | etot = -13.2825376573252 +427000 ekin = 3.13354188401699 | erot = 2.61929302170861 | epot = -19.0353725630321 | etot = -13.2825376573065 +428000 ekin = 3.0292759344835 | erot = 2.72077464106008 | epot = -19.0325882328924 | etot = -13.2825376573488 +429000 ekin = 2.92565831326667 | erot = 2.82201873865485 | epot = -19.0302147093596 | etot = -13.2825376574381 +430000 ekin = 2.82528572275417 | erot = 2.91960138007576 | epot = -19.0274247603827 | etot = -13.2825376575528 +431000 ekin = 2.73041359107532 | erot = 3.01000711728769 | epot = -19.022958366036 | etot = -13.282537657673 +432000 ekin = 2.64293211741192 | erot = 3.08992822753868 | epot = -19.0153980027402 | etot = -13.2825376577896 +433000 ekin = 2.5643487123276 | erot = 3.15643021828492 | epot = -19.0033165885172 | etot = -13.2825376579047 +434000 ekin = 2.49577139885518 | erot = 3.20696626802576 | epot = -18.9852753249064 | etot = -13.2825376580255 +435000 ekin = 2.43791477049391 | erot = 3.23932321270836 | epot = -18.9597756413512 | etot = -13.2825376581489 +436000 ekin = 2.39117206292133 | erot = 3.25164920249376 | epot = -18.9253589236643 | etot = -13.2825376582492 +437000 ekin = 2.35579129858705 | erot = 3.242692409158 | epot = -18.8810213660213 | etot = -13.2825376582762 +438000 ekin = 2.33215137598627 | erot = 3.2122573583491 | epot = -18.826946392507 | etot = -13.2825376581716 +439000 ekin = 2.32106357051175 | erot = 3.16171527166972 | epot = -18.7653165000796 | etot = -13.2825376578981 +440000 ekin = 2.32396046468846 | erot = 3.09429994298005 | epot = -18.7007980651343 | etot = -13.2825376574658 +441000 ekin = 2.34282585391516 | erot = 3.01497153468249 | epot = -18.6403350455373 | etot = -13.2825376569397 +442000 ekin = 2.37979980925652 | erot = 2.92981680804517 | epot = -18.5921542737248 | etot = -13.2825376564231 +443000 ekin = 2.4365622855113 | erot = 2.84513622245133 | epot = -18.5642361639992 | etot = -13.2825376560366 +444000 ekin = 2.51342571777129 | erot = 2.76656039612237 | epot = -18.5625237697596 | etot = -13.2825376558659 +445000 ekin = 2.60880718707236 | erot = 2.6982799889581 | epot = -18.5896248319859 | etot = -13.2825376559555 +446000 ekin = 2.71906096767643 | erot = 2.64257205052642 | epot = -18.6441706744995 | etot = -13.2825376562967 +447000 ekin = 2.83874401672722 | erot = 2.59965346897689 | epot = -18.7209351425404 | etot = -13.2825376568363 +448000 ekin = 2.9612677241565 | erot = 2.56781480894371 | epot = -18.8116201905961 | etot = -13.2825376574959 +449000 ekin = 3.07973256248662 | erot = 2.54376856118776 | epot = -18.9060387818648 | etot = -13.2825376581905 +450000 ekin = 3.18773299393503 | erot = 2.52315582293758 | epot = -18.9934264757091 | etot = -13.2825376588364 +451000 ekin = 3.28001368752861 | erot = 2.50120181208454 | epot = -19.063753158962 | etot = -13.2825376593488 +452000 ekin = 3.35296274688896 | erot = 2.47353158346301 | epot = -19.1090319899968 | etot = -13.2825376596448 +453000 ekin = 3.40494017429419 | erot = 2.43707428126018 | epot = -19.1245521152182 | etot = -13.2825376596639 +454000 ekin = 3.4363755140164 | erot = 2.39082250837405 | epot = -19.1097356817938 | etot = -13.2825376594033 +455000 ekin = 3.44952760872581 | erot = 2.33613006950283 | epot = -19.068195337143 | etot = -13.2825376589143 +456000 ekin = 3.44799144671178 | erot = 2.27640153123202 | epot = -19.0069306362517 | etot = -13.2825376583079 +457000 ekin = 3.43601809740561 | erot = 2.21623652991106 | epot = -18.9347922850174 | etot = -13.2825376577007 +458000 ekin = 3.41788845141646 | erot = 2.16036216289489 | epot = -18.8607882714966 | etot = -13.2825376571853 +459000 ekin = 3.3974915193921 | erot = 2.1126853259723 | epot = -18.7927145021792 | etot = -13.2825376568148 +460000 ekin = 3.37812232252278 | erot = 2.07567909161665 | epot = -18.7363390707418 | etot = -13.2825376566024 +461000 ekin = 3.36231617612483 | erot = 2.05042996966781 | epot = -18.6952838023611 | etot = -13.2825376565685 +462000 ekin = 3.3516010060643 | erot = 2.03669678982629 | epot = -18.6708354525495 | etot = -13.2825376566589 +463000 ekin = 3.34749626496556 | erot = 2.03201016323594 | epot = -18.6620440849604 | etot = -13.2825376567589 +464000 ekin = 3.35152548101934 | erot = 2.0337250814521 | epot = -18.6677882192943 | etot = -13.2825376568228 +465000 ekin = 3.36505604034505 | erot = 2.03980035193901 | epot = -18.6873940492497 | etot = -13.2825376569656 +466000 ekin = 3.38750814155039 | erot = 2.04917645650973 | epot = -18.719222255183 | etot = -13.2825376571229 +467000 ekin = 3.4178184653666 | erot = 2.06078922447546 | epot = -18.7611453471486 | etot = -13.2825376573065 +468000 ekin = 3.45442517049901 | erot = 2.07383123666845 | epot = -18.8107940646916 | etot = -13.2825376575242 +469000 ekin = 3.49517146555562 | erot = 2.08763407955549 | epot = -18.865343202886 | etot = -13.2825376577749 +470000 ekin = 3.5375430439129 | erot = 2.10145518357207 | epot = -18.9215358855281 | etot = -13.2825376580432 +471000 ekin = 3.578984874629 | erot = 2.11439735083904 | epot = -18.9759198837616 | etot = -13.2825376582935 +472000 ekin = 3.61725786632456 | erot = 2.12555669055365 | epot = -19.0253522153517 | etot = -13.2825376584735 +473000 ekin = 3.65079380576158 | erot = 2.13440730770354 | epot = -19.067738771992 | etot = -13.2825376585269 +474000 ekin = 3.67897471803071 | erot = 2.14127953357501 | epot = -19.1027919100301 | etot = -13.2825376584244 +475000 ekin = 3.70221628145261 | erot = 2.14765507905023 | epot = -19.1324090186923 | etot = -13.2825376581894 +476000 ekin = 3.72174790903032 | erot = 2.15602304575789 | epot = -19.1603086126886 | etot = -13.2825376579004 +477000 ekin = 3.73912018616774 | erot = 2.16928365663934 | epot = -19.1909415004594 | etot = -13.2825376576523 +478000 ekin = 3.7556510063889 | erot = 2.18999309719236 | epot = -19.2281817610876 | etot = -13.2825376575064 +479000 ekin = 3.77207488928898 | erot = 2.21984602916671 | epot = -19.2744585759238 | etot = -13.2825376574681 +480000 ekin = 3.78851866246641 | erot = 2.25959918548264 | epot = -19.33065550545 | etot = -13.2825376575009 +481000 ekin = 3.80616995061892 | erot = 2.30984659763992 | epot = -19.3985542055291 | etot = -13.2825376572702 +482000 ekin = 3.82906961959312 | erot = 2.37155747933105 | epot = -19.4831647566187 | etot = -13.2825376576945 +483000 ekin = 3.85390461343509 | erot = 2.44250735312729 | epot = -19.5789496246803 | etot = -13.2825376581179 +484000 ekin = 3.87679301499903 | erot = 2.51997841363885 | epot = -19.6793090871881 | etot = -13.2825376585502 +485000 ekin = 3.8941855852142 | erot = 2.60083126184978 | epot = -19.7775545060489 | etot = -13.2825376589849 +486000 ekin = 3.9031377534013 | erot = 2.6813903200239 | epot = -19.8670657328057 | etot = -13.2825376593805 +487000 ekin = 3.90177537850899 | erot = 2.75761792311516 | epot = -19.9419309612876 | etot = -13.2825376596634 +488000 ekin = 3.88986213162243 | erot = 2.82561628023474 | epot = -19.9980160716132 | etot = -13.282537659756 +489000 ekin = 3.86922231453849 | erot = 2.88229752819206 | epot = -20.0340575023505 | etot = -13.2825376596199 +490000 ekin = 3.84371636435388 | erot = 2.92590481083659 | epot = -20.0521588344839 | etot = -13.2825376592934 +491000 ekin = 3.8185829048698 | erot = 2.95607206100703 | epot = -20.0571926247696 | etot = -13.2825376588928 +492000 ekin = 3.79923632244268 | erot = 2.97333279544265 | epot = -20.0551067764526 | etot = -13.2825376585672 +493000 ekin = 3.78992062784017 | erot = 2.97831679174203 | epot = -20.0507750780101 | etot = -13.2825376584279 +494000 ekin = 3.7922931345625 | erot = 2.97052771091745 | epot = -20.0453585079511 | etot = -13.2825376624711 +495000 ekin = 3.79451442394532 | erot = 2.9341072450869 | epot = -20.0111593284224 | etot = -13.2825376593901 +496000 ekin = 3.8106248823664 | erot = 2.88141942472008 | epot = -19.9745819636276 | etot = -13.2825376565411 +497000 ekin = 3.85788186105348 | erot = 2.83372744077321 | epot = -19.9741469603241 | etot = -13.2825376584974 +498000 ekin = 3.9188457938421 | erot = 2.78115548050691 | epot = -19.9825389377102 | etot = -13.2825376633612 +499000 ekin = 3.96315793686508 | erot = 2.7024680648114 | epot = -19.9481636596344 | etot = -13.2825376579579 +500000 ekin = 4.0027205762755 | erot = 2.61046054601125 | epot = -19.8957187797513 | etot = -13.2825376574646 +501000 ekin = 4.04216054275046 | erot = 2.51312796103934 | epot = -19.8378261606956 | etot = -13.2825376569058 +502000 ekin = 4.08330148514098 | erot = 2.4163270430933 | epot = -19.7821661846463 | etot = -13.282537656412 +503000 ekin = 4.12765179374065 | erot = 2.32533692997657 | epot = -19.7355263797907 | etot = -13.2825376560735 +504000 ekin = 4.17571661390275 | erot = 2.24418432885896 | epot = -19.7024385986861 | etot = -13.2825376559244 +505000 ekin = 4.22673456414904 | erot = 2.17536462286828 | epot = -19.6846368429618 | etot = -13.2825376559445 +506000 ekin = 4.27886046445946 | erot = 2.11995169727426 | epot = -19.6813498177143 | etot = -13.2825376559806 +507000 ekin = 4.32989839509928 | erot = 2.07798999628154 | epot = -19.69042604762 | etot = -13.2825376562392 +508000 ekin = 4.37683697458704 | erot = 2.04846223351658 | epot = -19.7078368645412 | etot = -13.2825376564376 +509000 ekin = 4.41701088936698 | erot = 2.03040461252071 | epot = -19.7299531584268 | etot = -13.2825376565391 +510000 ekin = 4.44869291188054 | erot = 2.0233924534507 | epot = -19.7546230218677 | etot = -13.2825376565364 +511000 ekin = 4.47114700663339 | erot = 2.02761863549144 | epot = -19.7813032985736 | etot = -13.2825376564488 +512000 ekin = 4.4844887018835 | erot = 2.0437568785043 | epot = -19.8107832368059 | etot = -13.2825376564181 +513000 ekin = 4.48914630706749 | erot = 2.07205454687191 | epot = -19.843738510293 | etot = -13.2825376563536 +514000 ekin = 4.48557666179243 | erot = 2.11236294794722 | epot = -19.8804772660566 | etot = -13.282537656317 +515000 ekin = 4.47432723706423 | erot = 2.1643658113937 | epot = -19.9212307047863 | etot = -13.2825376563284 +516000 ekin = 4.45582679664873 | erot = 2.22719069336347 | epot = -19.9655551464075 | etot = -13.2825376563953 +517000 ekin = 4.43030463229401 | erot = 2.29935278529871 | epot = -20.0121950741066 | etot = -13.2825376565139 +518000 ekin = 4.39778184135702 | erot = 2.37880116113426 | epot = -20.0591206591638 | etot = -13.2825376566725 +519000 ekin = 4.35811170485674 | erot = 2.46303435402364 | epot = -20.1036837157379 | etot = -13.2825376568575 +520000 ekin = 4.31103971552179 | erot = 2.54924277018193 | epot = -20.14282014276 | etot = -13.2825376570563 +521000 ekin = 4.25625922128732 | erot = 2.63444730369841 | epot = -20.1732441822451 | etot = -13.2825376572594 +522000 ekin = 4.19345339504562 | erot = 2.71562973710461 | epot = -20.1916207896065 | etot = -13.2825376574562 +523000 ekin = 4.12233106590031 | erot = 2.78987661785175 | epot = -20.1947453413846 | etot = -13.2825376576325 +524000 ekin = 4.04267462479128 | erot = 2.85456825313573 | epot = -20.1797805356948 | etot = -13.2825376577678 +525000 ekin = 3.95441508754014 | erot = 2.9076289252841 | epot = -20.14458167066 | etot = -13.2825376578358 +526000 ekin = 3.85773415549987 | erot = 2.94781757722392 | epot = -20.0880893905345 | etot = -13.2825376578107 +527000 ekin = 3.75317337789272 | erot = 2.97499774804953 | epot = -20.0107087836172 | etot = -13.282537657675 +528000 ekin = 3.64171566472863 | erot = 2.99029287547963 | epot = -19.9145462004646 | etot = -13.2825376602563 +529000 ekin = 3.52133457981484 | erot = 2.97329981123796 | epot = -19.777172048072 | etot = -13.2825376570192 +530000 ekin = 3.40524483354409 | erot = 2.93138498576302 | epot = -19.619167471763 | etot = -13.2825376524559 +531000 ekin = 3.31329586023445 | erot = 2.90771179337181 | epot = -19.5035453066036 | etot = -13.2825376529973 +532000 ekin = 3.23028138422137 | erot = 2.91095227687559 | epot = -19.4237713182328 | etot = -13.2825376571358 +533000 ekin = 3.12254472504549 | erot = 2.92159652025206 | epot = -19.3266789030856 | etot = -13.282537657788 +534000 ekin = 3.01044793876856 | erot = 2.93913625615421 | epot = -19.2321218524818 | etot = -13.282537657559 +535000 ekin = 2.90665974197478 | erot = 2.96765394780088 | epot = -19.1568513472188 | etot = -13.2825376574432 +536000 ekin = 2.81267447142782 | erot = 3.00750648803519 | epot = -19.1027186169117 | etot = -13.2825376574487 +537000 ekin = 2.72954271623794 | erot = 3.05761918513524 | epot = -19.0696995589458 | etot = -13.2825376575726 +538000 ekin = 2.65787075122818 | erot = 3.11553336281627 | epot = -19.0559417718444 | etot = -13.2825376577999 +539000 ekin = 2.59787048049233 | erot = 3.17759265898484 | epot = -19.0580007975803 | etot = -13.2825376581031 +540000 ekin = 2.54945648890107 | erot = 3.23927692413161 | epot = -19.0712710714752 | etot = -13.2825376584425 +541000 ekin = 2.512378643395 | erot = 3.29568121876202 | epot = -19.0905975209266 | etot = -13.2825376587696 +542000 ekin = 2.48636877597141 | erot = 3.34210880592089 | epot = -19.1110152409261 | etot = -13.2825376590338 +543000 ekin = 2.4712699055648 | erot = 3.3747065125272 | epot = -19.1285140772836 | etot = -13.2825376591916 +544000 ekin = 2.46711428276816 | erot = 3.3910375894335 | epot = -19.1406895314189 | etot = -13.2825376592173 +545000 ekin = 2.4741173500058 | erot = 3.39046709618852 | epot = -19.1471221053056 | etot = -13.2825376591113 +546000 ekin = 2.49256786330789 | erot = 3.37425739408745 | epot = -19.1493629162983 | etot = -13.282537658903 +547000 ekin = 2.52261985355472 | erot = 3.34533431811562 | epot = -19.1504918303153 | etot = -13.282537658645 +548000 ekin = 2.5640229402261 | erot = 3.30777050325775 | epot = -19.1543311018841 | etot = -13.2825376584002 +549000 ekin = 2.61585467172264 | erot = 3.26610888708834 | epot = -19.1645012170377 | etot = -13.2825376582267 +550000 ekin = 2.67632806501996 | erot = 3.22468583528343 | epot = -19.1835515584667 | etot = -13.2825376581633 +551000 ekin = 2.74273542047637 | erot = 3.18709627675594 | epot = -19.2123693554546 | etot = -13.2825376582223 +552000 ekin = 2.81155537633479 | erot = 3.155885283811 | epot = -19.2499783185357 | etot = -13.2825376583899 +553000 ekin = 2.87870715456128 | erot = 3.13247774360817 | epot = -19.2937225568035 | etot = -13.2825376586341 +554000 ekin = 2.93989960588701 | erot = 3.11729757853042 | epot = -19.3397348433313 | etot = -13.2825376589139 +555000 ekin = 2.99100571713598 | erot = 3.10999728881064 | epot = -19.3835406651366 | etot = -13.2825376591899 +556000 ekin = 3.02839929468956 | erot = 3.10971957917588 | epot = -19.4206565332962 | etot = -13.2825376594307 +557000 ekin = 3.04921300214246 | erot = 3.11533545055142 | epot = -19.4470861123087 | etot = -13.2825376596148 +558000 ekin = 3.05150347330348 | erot = 3.12563190762297 | epot = -19.4596730406569 | etot = -13.2825376597304 +559000 ekin = 3.03432873631885 | erot = 3.13944482423083 | epot = -19.456311220323 | etot = -13.2825376597733 +560000 ekin = 2.9977526924766 | erot = 3.15574356337998 | epot = -19.4360339156024 | etot = -13.2825376597459 +561000 ekin = 2.9427917179436 | erot = 3.17367577833455 | epot = -19.3990051559327 | etot = -13.2825376596546 +562000 ekin = 2.87131567491266 | erot = 3.19257954673888 | epot = -19.3464328811612 | etot = -13.2825376595096 +563000 ekin = 2.78591370477051 | erot = 3.2119692901947 | epot = -19.2804206542887 | etot = -13.2825376593235 +564000 ekin = 2.6897353367659 | erot = 3.23150302487196 | epot = -19.2037760207478 | etot = -13.28253765911 +565000 ekin = 2.58631900803989 | erot = 3.25094003294576 | epot = -19.1197966998677 | etot = -13.282537658882 +566000 ekin = 2.47942134877151 | erot = 3.27009788587128 | epot = -19.0320568932949 | etot = -13.2825376586521 +567000 ekin = 2.37285930824791 | erot = 3.28881390752303 | epot = -18.9442108742005 | etot = -13.2825376584296 +568000 ekin = 2.2703747720392 | erot = 3.30691420257032 | epot = -18.8598266328315 | etot = -13.282537658222 +569000 ekin = 2.17552646994053 | erot = 3.32418852070003 | epot = -18.7822526486758 | etot = -13.2825376580353 +570000 ekin = 2.09160717358308 | erot = 3.34036686780938 | epot = -18.7145116992668 | etot = -13.2825376578743 +571000 ekin = 2.02157831416758 | erot = 3.35509336873546 | epot = -18.659209340647 | etot = -13.282537657744 +572000 ekin = 1.96800973251089 | erot = 3.36789498998737 | epot = -18.6184423801492 | etot = -13.2825376576509 +573000 ekin = 1.93301131087701 | erot = 3.37814685793009 | epot = -18.5936958264095 | etot = -13.2825376576024 +574000 ekin = 1.91814454492506 | erot = 3.38504063674726 | epot = -18.5857228392799 | etot = -13.2825376576076 +575000 ekin = 1.92430832574408 | erot = 3.38756624559013 | epot = -18.5944122290096 | etot = -13.2825376576754 +576000 ekin = 1.95160447468999 | erot = 3.38452119824164 | epot = -18.6186633307441 | etot = -13.2825376578125 +577000 ekin = 1.99920036892949 | erot = 3.37456184630709 | epot = -18.6562998732574 | etot = -13.2825376580208 +578000 ekin = 2.06522335781187 | erot = 3.35630974832182 | epot = -18.7040707644253 | etot = -13.2825376582916 +579000 ekin = 2.14673519283674 | erot = 3.32851940880933 | epot = -18.7577922602508 | etot = -13.2825376586048 +580000 ekin = 2.23983758246226 | erot = 3.29029959752555 | epot = -18.8126748389145 | etot = -13.2825376589267 +581000 ekin = 2.33993889926474 | erot = 3.2413588197994 | epot = -18.8638353782784 | etot = -13.2825376592143 +582000 ekin = 2.44216781902051 | erot = 3.18222403798945 | epot = -18.9069295164348 | etot = -13.2825376594248 +583000 ekin = 2.54186285338444 | erot = 3.11436905975195 | epot = -18.938769572664 | etot = -13.2825376595277 +584000 ekin = 2.63514321918155 | erot = 3.04016994421133 | epot = -18.9578508227089 | etot = -13.282537659316 +585000 ekin = 2.72038124549456 | erot = 2.96231486727155 | epot = -18.9652337720477 | etot = -13.2825376592816 +586000 ekin = 2.79529742079441 | erot = 2.88397447344912 | epot = -18.9618095534158 | etot = -13.2825376591723 +587000 ekin = 2.85803030913321 | erot = 2.80849541230731 | epot = -18.9490633804616 | etot = -13.2825376590211 +588000 ekin = 2.90761924156872 | erot = 2.73897208360503 | epot = -18.9291289840339 | etot = -13.2825376588602 +589000 ekin = 2.94382190770487 | erot = 2.67796026301525 | epot = -18.9043198294349 | etot = -13.2825376587148 +590000 ekin = 2.96693832518588 | erot = 2.62724420195739 | epot = -18.8767201857421 | etot = -13.2825376585988 +591000 ekin = 2.97766737843971 | erot = 2.58778349306991 | epot = -18.8479885300284 | etot = -13.2825376585188 +592000 ekin = 2.97699718658878 | erot = 2.55971358410891 | epot = -18.8192484291735 | etot = -13.2825376584758 +593000 ekin = 2.96611919165746 | erot = 2.54241252023367 | epot = -18.7910693703577 | etot = -13.2825376584665 +594000 ekin = 2.94635665291053 | erot = 2.53461934099529 | epot = -18.7635136523902 | etot = -13.2825376584844 +595000 ekin = 2.9190856971103 | erot = 2.53443482987529 | epot = -18.7360581856667 | etot = -13.2825376586811 +596000 ekin = 2.8853504738233 | erot = 2.53857982681691 | epot = -18.706467959401 | etot = -13.2825376587608 +597000 ekin = 2.84590859896362 | erot = 2.54482361730832 | epot = -18.6732698750819 | etot = -13.28253765881 +598000 ekin = 2.80153060630531 | erot = 2.55163242417959 | epot = -18.6357006893061 | etot = -13.2825376588212 +599000 ekin = 2.75300405719548 | erot = 2.55803363008721 | epot = -18.5935753460782 | etot = -13.2825376587955 +600000 ekin = 2.70110632481711 | erot = 2.56364667646595 | epot = -18.5472906600206 | etot = -13.2825376587375 +601000 ekin = 2.64657369871742 | erot = 2.56865533018097 | epot = -18.4977666875493 | etot = -13.2825376586509 +602000 ekin = 2.59009198472601 | erot = 2.57375726191876 | epot = -18.4463869051824 | etot = -13.2825376585376 +603000 ekin = 2.53231053373895 | erot = 2.58010020264817 | epot = -18.394948394788 | etot = -13.2825376584008 +604000 ekin = 2.47386381072251 | erot = 2.58919184014772 | epot = -18.3455933091172 | etot = -13.282537658247 +605000 ekin = 2.41538802270495 | erot = 2.60277705143637 | epot = -18.300702732226 | etot = -13.2825376580847 +606000 ekin = 2.35753010244784 | erot = 2.62269152367331 | epot = -18.2627592840455 | etot = -13.2825376579243 +607000 ekin = 2.30095094648108 | erot = 2.65066096469453 | epot = -18.2341495689615 | etot = -13.2825376577859 +608000 ekin = 2.24632550981926 | erot = 2.68812711797909 | epot = -18.2169902854641 | etot = -13.2825376576658 +609000 ekin = 2.19433984205684 | erot = 2.73619296831783 | epot = -18.2130704679521 | etot = -13.2825376575774 +610000 ekin = 2.14568734116616 | erot = 2.7954628779701 | epot = -18.2236878766643 | etot = -13.2825376575281 +611000 ekin = 2.10106577312396 | erot = 2.8659456974561 | epot = -18.2495491281024 | etot = -13.2825376575223 +612000 ekin = 2.06117569763992 | erot = 2.9469880537389 | epot = -18.2907014089413 | etot = -13.2825376575624 +613000 ekin = 2.02671979094169 | erot = 3.03724338411132 | epot = -18.3465008327016 | etot = -13.2825376576486 +614000 ekin = 1.99840061160405 | erot = 3.13468327208026 | epot = -18.415621541462 | etot = -13.2825376577777 +615000 ekin = 1.97691265350076 | erot = 3.23665756946818 | epot = -18.4961078809123 | etot = -13.2825376579434 +616000 ekin = 1.96292427456966 | erot = 3.34000833576273 | epot = -18.58547026847 | etot = -13.2825376581376 +617000 ekin = 1.95704706954419 | erot = 3.4412390414853 | epot = -18.680823769378 | etot = -13.2825376583485 +618000 ekin = 1.95979426061707 | erot = 3.53673433570056 | epot = -18.7790662548804 | etot = -13.2825376585628 +619000 ekin = 1.97153436735861 | erot = 3.62301686059867 | epot = -18.8770888867224 | etot = -13.2825376587651 +620000 ekin = 1.99244950083126 | erot = 3.69701656993236 | epot = -18.9720037297043 | etot = -13.2825376589407 +621000 ekin = 2.02250680811196 | erot = 3.75631711882421 | epot = -19.0613615860136 | etot = -13.2825376590775 +622000 ekin = 2.06144629220648 | erot = 3.7993379752723 | epot = -19.1433219266483 | etot = -13.2825376591695 +623000 ekin = 2.10878075940092 | erot = 3.82541513939284 | epot = -19.216733558012 | etot = -13.2825376592183 +624000 ekin = 2.16379839198576 | erot = 3.83475982186747 | epot = -19.2810958730871 | etot = -13.2825376592339 +625000 ekin = 2.22555932782583 | erot = 3.82830035125848 | epot = -19.3363973383166 | etot = -13.2825376592323 +626000 ekin = 2.29288544260848 | erot = 3.80744110347782 | epot = -19.3828642053181 | etot = -13.2825376592318 +627000 ekin = 2.36435394305829 | erot = 3.77379464741738 | epot = -19.4206862497219 | etot = -13.2825376592462 +628000 ekin = 2.43831432674405 | erot = 3.72895154257647 | epot = -19.4498035286011 | etot = -13.2825376592806 +629000 ekin = 2.5129489794456 | erot = 3.67434156158729 | epot = -19.4698282003614 | etot = -13.2825376593285 +630000 ekin = 2.58638771765141 | erot = 3.61121141784532 | epot = -19.4801367948702 | etot = -13.2825376593735 +631000 ekin = 2.65686759984465 | erot = 3.54070434322503 | epot = -19.4801096088593 | etot = -13.2825376657897 +632000 ekin = 2.72291190263409 | erot = 3.46399577717246 | epot = -19.4694453501734 | etot = -13.2825376703668 +633000 ekin = 2.78348672611247 | erot = 3.38241264800352 | epot = -19.4484370444086 | etot = -13.2825376702926 +634000 ekin = 2.83810143013786 | erot = 3.29749507668476 | epot = -19.4181341769904 | etot = -13.2825376701678 +635000 ekin = 2.88683118402529 | erot = 3.21096793801688 | epot = -19.3803367920453 | etot = -13.2825376700031 +636000 ekin = 2.93026618630813 | erot = 3.12465298496839 | epot = -19.3374568410897 | etot = -13.2825376698132 +637000 ekin = 2.96941056885858 | erot = 3.0403692465718 | epot = -19.2923174850405 | etot = -13.2825376696101 +638000 ekin = 3.00556169693335 | erot = 2.95987410217697 | epot = -19.2479734685112 | etot = -13.2825376694009 +639000 ekin = 3.04019340865286 | erot = 2.88486846877298 | epot = -19.2075995466134 | etot = -13.2825376691875 +640000 ekin = 3.07485121524287 | erot = 2.81704601028373 | epot = -19.1744348944991 | etot = -13.2825376689725 +641000 ekin = 3.11105408028794 | erot = 2.75813097963992 | epot = -19.1517227286916 | etot = -13.2825376687637 +642000 ekin = 3.15019312328036 | erot = 2.7098440548544 | epot = -19.1425748467125 | etot = -13.2825376685778 +643000 ekin = 3.19342381264373 | erot = 2.67376399477657 | epot = -19.149725475858 | etot = -13.2825376684377 +644000 ekin = 3.2415588207624 | erot = 2.65109893593325 | epot = -19.1751954250647 | etot = -13.282537668369 +645000 ekin = 3.29497575523204 | erot = 2.64241916696914 | epot = -19.2199325905945 | etot = -13.2825376683933 +646000 ekin = 3.35355393407658 | erot = 2.64741690321924 | epot = -19.2835085058203 | etot = -13.2825376685245 +647000 ekin = 3.41664956861565 | erot = 2.66474995394752 | epot = -19.3639371913281 | etot = -13.2825376687649 +648000 ekin = 3.4831141060628 | erot = 2.69200913896267 | epot = -19.4576609141298 | etot = -13.2825376691043 +649000 ekin = 3.55135925694529 | erot = 2.72583530732997 | epot = -19.5597322337925 | etot = -13.2825376695172 +650000 ekin = 3.61947301797377 | erot = 2.76220049491276 | epot = -19.6642111828496 | etot = -13.2825376699631 +651000 ekin = 3.68538880274457 | erot = 2.79684816347516 | epot = -19.764774636609 | etot = -13.2825376703893 +652000 ekin = 3.74709908730354 | erot = 2.82584894414238 | epot = -19.8554857021858 | etot = -13.2825376707399 +653000 ekin = 3.80288488877091 | erot = 2.84617490646358 | epot = -19.9315974662018 | etot = -13.2825376709673 +654000 ekin = 3.85151192347428 | erot = 2.85615319330961 | epot = -19.9902027878321 | etot = -13.2825376710482 +655000 ekin = 3.89233743675784 | erot = 2.85566240366418 | epot = -20.0305375114124 | etot = -13.2825376709904 +656000 ekin = 3.92529306042297 | erot = 2.84600373605249 | epot = -20.0538344673054 | etot = -13.2825376708299 +657000 ekin = 3.9507492437021 | erot = 2.82948452039627 | epot = -20.0627714347188 | etot = -13.2825376706204 +658000 ekin = 3.96930448522689 | erot = 2.80884105011381 | epot = -20.0606832057567 | etot = -13.282537670416 +659000 ekin = 3.98156254976232 | erot = 2.78666073057887 | epot = -20.0507609506005 | etot = -13.2825376702593 +660000 ekin = 3.98794995381879 | erot = 2.76493225942124 | epot = -20.0354198834157 | etot = -13.2825376701757 +661000 ekin = 3.98860416113611 | erot = 2.74479055428647 | epot = -20.0159323855936 | etot = -13.282537670171 +662000 ekin = 3.98333736211109 | erot = 2.72646306735502 | epot = -19.9923380997025 | etot = -13.2825376702364 +663000 ekin = 3.9716619686291 | erot = 2.70938404532074 | epot = -19.9635836843021 | etot = -13.2825376703522 +664000 ekin = 3.95286211458908 | erot = 2.69242500163181 | epot = -19.9278247867134 | etot = -13.2825376704925 +665000 ekin = 3.92609780975317 | erot = 2.67418491171735 | epot = -19.8828203921001 | etot = -13.2825376706295 +666000 ekin = 3.89053574202168 | erot = 2.65328635574181 | epot = -19.8263597684999 | etot = -13.2825376707365 +667000 ekin = 3.84550518468516 | erot = 2.62863029044506 | epot = -19.7566731459204 | etot = -13.2825376707901 +668000 ekin = 3.79067534879777 | erot = 2.59957256262197 | epot = -19.6727855821932 | etot = -13.2825376707734 +669000 ekin = 3.72624194861737 | erot = 2.56600183381133 | epot = -19.5747814531047 | etot = -13.282537670676 +670000 ekin = 3.65309967705475 | erot = 2.52832169427011 | epot = -19.4639590418208 | etot = -13.282537670496 +671000 ekin = 3.57296811018949 | erot = 2.48736383191286 | epot = -19.3428696123407 | etot = -13.2825376702383 +672000 ekin = 3.48843263531181 | erot = 2.44427271264344 | epot = -19.2152430178709 | etot = -13.2825376699157 +673000 ekin = 3.40286035229605 | erot = 2.40039617767075 | epot = -19.0857941995173 | etot = -13.2825376695505 +674000 ekin = 3.32015657280881 | erot = 2.35719425457316 | epot = -18.9598884965573 | etot = -13.2825376691753 +675000 ekin = 3.24436019808196 | erot = 2.31615841412129 | epot = -18.8430562810334 | etot = -13.2825376688302 +676000 ekin = 3.17913583606399 | erot = 2.27873161512438 | epot = -18.740405119743 | etot = -13.2825376685547 +677000 ekin = 3.12743284479367 | erot = 2.24616920610074 | epot = -18.6561397192095 | etot = -13.2825376683151 +678000 ekin = 3.09116321204123 | erot = 2.21938913067767 | epot = -18.5930900109928 | etot = -13.2825376682739 +679000 ekin = 3.06996492217903 | erot = 2.19955802308988 | epot = -18.5520606135526 | etot = -13.2825376682837 +680000 ekin = 3.06282540105824 | erot = 2.18767057709701 | epot = -18.5330336464769 | etot = -13.2825376683217 +681000 ekin = 3.06856941759266 | erot = 2.18446333304883 | epot = -18.5355704190133 | etot = -13.2825376683718 +682000 ekin = 3.08614503868821 | erot = 2.19031007375325 | epot = -18.5589927809047 | etot = -13.2825376684632 +683000 ekin = 3.11401676517912 | erot = 2.20483123961229 | epot = -18.6013856734681 | etot = -13.2825376686767 +684000 ekin = 3.1499497049718 | erot = 2.22703766523478 | epot = -18.6595250391781 | etot = -13.2825376689715 +685000 ekin = 3.1913881729591 | erot = 2.25525783713242 | epot = -18.7291836794166 | etot = -13.2825376693251 +686000 ekin = 3.2355359736388 | erot = 2.28721755220356 | epot = -18.8052911955454 | etot = -13.282537669703 +687000 ekin = 3.27958856790023 | erot = 2.32030038563959 | epot = -18.8824266236037 | etot = -13.2825376700639 +688000 ekin = 3.32103493725068 | erot = 2.35186996598866 | epot = -18.9554425735995 | etot = -13.2825376703601 +689000 ekin = 3.35799818039315 | erot = 2.37963585732459 | epot = -19.0201717082656 | etot = -13.2825376705479 +690000 ekin = 3.38953188177024 | erot = 2.40199807238457 | epot = -19.0740676247556 | etot = -13.2825376706008 +691000 ekin = 3.41577144695012 | erot = 2.41828305275593 | epot = -19.1165921702244 | etot = -13.2825376705183 +692000 ekin = 3.43789562336026 | erot = 2.42879295705483 | epot = -19.1492262507455 | etot = -13.2825376703304 +693000 ekin = 3.45784949823494 | erot = 2.43469159318125 | epot = -19.1750787614971 | etot = -13.2825376700809 +694000 ekin = 3.47795427967228 | erot = 2.43774070868771 | epot = -19.1982326581791 | etot = -13.2825376698191 +695000 ekin = 3.50053093039143 | erot = 2.43997131609287 | epot = -19.2230399160667 | etot = -13.2825376695824 +696000 ekin = 3.52761050730188 | erot = 2.44340337549972 | epot = -19.253551552192 | etot = -13.2825376693904 +697000 ekin = 3.56079077322806 | erot = 2.44986396554409 | epot = -19.2931924080192 | etot = -13.2825376692471 +698000 ekin = 3.60121696147359 | erot = 2.46089758486526 | epot = -19.3446522154888 | etot = -13.28253766915 +699000 ekin = 3.6496121327901 | erot = 2.47770733427071 | epot = -19.4098571361639 | etot = -13.2825376691031 +700000 ekin = 3.70626748084333 | erot = 2.50104915957359 | epot = -19.4898543095415 | etot = -13.2825376691246 +701000 ekin = 3.77093513695816 | erot = 2.53103621287959 | epot = -19.5845090190825 | etot = -13.2825376692448 +702000 ekin = 3.84262768940034 | erot = 2.56687733849262 | epot = -19.6920426973887 | etot = -13.2825376694958 +703000 ekin = 3.91940034762304 | erot = 2.60664110638312 | epot = -19.8085791238994 | etot = -13.2825376698933 +704000 ekin = 3.9982358547303 | erot = 2.64716826817973 | epot = -19.9279417933333 | etot = -13.2825376704233 +705000 ekin = 4.07514464413495 | erot = 2.68423896184971 | epot = -20.0419212770165 | etot = -13.2825376710318 +706000 ekin = 4.14554203036507 | erot = 2.71304391273882 | epot = -20.1411236147333 | etot = -13.2825376716295 +707000 ekin = 4.20487575193823 | erot = 2.7289253372954 | epot = -20.2163387613403 | etot = -13.2825376721067 +708000 ekin = 4.24938283126873 | erot = 2.72825870746495 | epot = -20.2601792110953 | etot = -13.2825376723616 +709000 ekin = 4.27678612885237 | erot = 2.70926619644947 | epot = -20.2685899976319 | etot = -13.2825376723301 +710000 ekin = 4.28673081641948 | erot = 2.67252621890016 | epot = -20.2417947073265 | etot = -13.2825376720069 +711000 ekin = 4.28082322623417 | erot = 2.6210105179504 | epot = -20.1843714156341 | etot = -13.2825376714495 +712000 ekin = 4.26225868779622 | erot = 2.55962600082617 | epot = -20.104422359382 | etot = -13.2825376707596 +713000 ekin = 4.23515498224752 | erot = 2.49440280552867 | epot = -20.0120954578281 | etot = -13.2825376700519 +714000 ekin = 4.20378550523481 | erot = 2.43156567582597 | epot = -19.9178888504867 | etot = -13.282537669426 +715000 ekin = 4.17190188735528 | erot = 2.37671476689976 | epot = -19.8311543232044 | etot = -13.2825376689494 +716000 ekin = 4.14226649350958 | erot = 2.33425236976786 | epot = -19.7590565319311 | etot = -13.2825376686537 +717000 ekin = 4.11642945246045 | erot = 2.30708700174596 | epot = -19.7060541227473 | etot = -13.2825376685409 +718000 ekin = 4.09471959167245 | erot = 2.29657561669689 | epot = -19.6738328769614 | etot = -13.282537668592 +719000 ekin = 4.07639008593528 | erot = 2.30263774998752 | epot = -19.6615655046985 | etot = -13.2825376687757 +720000 ekin = 4.05985922917437 | erot = 2.32397934764256 | epot = -19.666376245872 | etot = -13.2825376690551 +721000 ekin = 4.04299880694437 | erot = 2.35837721352838 | epot = -19.6839136898621 | etot = -13.2825376693893 +722000 ekin = 4.02343688316733 | erot = 2.40299878609526 | epot = -19.7089733390043 | etot = -13.2825376697417 +723000 ekin = 3.99884065344427 | erot = 2.45471133767174 | epot = -19.7360896611947 | etot = -13.2825376700787 +724000 ekin = 3.96717167902435 | erot = 2.51036796126059 | epot = -19.7600773106559 | etot = -13.282537670371 +725000 ekin = 3.92690441967245 | erot = 2.56705586836098 | epot = -19.7764979586269 | etot = -13.2825376705935 +726000 ekin = 3.87729637976355 | erot = 2.62227216901714 | epot = -19.7821062194414 | etot = -13.2825376706607 +727000 ekin = 3.8190968772367 | erot = 2.6738940465784 | epot = -19.7755285945079 | etot = -13.2825376706928 +728000 ekin = 3.75316507804633 | erot = 2.72096436119536 | epot = -19.7566671098349 | etot = -13.2825376705932 +729000 ekin = 3.68121241124607 | erot = 2.76353487071615 | epot = -19.7272849523289 | etot = -13.2825376703667 +730000 ekin = 3.60595083273131 | erot = 2.80255656445165 | epot = -19.6910450672214 | etot = -13.2825376700385 +731000 ekin = 3.53083585767324 | erot = 2.83972569859397 | epot = -19.653099225923 | etot = -13.2825376696558 +732000 ekin = 3.45966885133349 | erot = 2.87715368835778 | epot = -19.6193602089738 | etot = -13.2825376692825 +733000 ekin = 3.39612153666075 | erot = 2.91688280104916 | epot = -19.5955420066965 | etot = -13.2825376689866 +734000 ekin = 3.34327992468431 | erot = 2.96033658922183 | epot = -19.5861541827305 | etot = -13.2825376688244 +735000 ekin = 3.3033011289436 | erot = 3.00783596111042 | epot = -19.5936747588816 | etot = -13.2825376688276 +736000 ekin = 3.27724072963395 | erot = 3.05831043253752 | epot = -19.6180888311677 | etot = -13.2825376689963 +737000 ekin = 3.26506253896415 | erot = 3.10929392283416 | epot = -19.656894131098 | etot = -13.2825376692997 +738000 ekin = 3.26580566526871 | erot = 3.15723003734976 | epot = -19.7055733723001 | etot = -13.2825376696816 +739000 ekin = 3.27786090586245 | erot = 3.19803615726929 | epot = -19.7584347332053 | etot = -13.2825376700736 +740000 ekin = 3.29929519803613 | erot = 3.22780296867189 | epot = -19.8096358371181 | etot = -13.2825376704101 +741000 ekin = 3.3281598026641 | erot = 3.2434576850098 | epot = -19.8541551583189 | etot = -13.282537670645 +742000 ekin = 3.36272243969023 | erot = 3.24322419612484 | epot = -19.8884843065754 | etot = -13.2825376707603 +743000 ekin = 3.40154954265053 | erot = 3.22659635037975 | epot = -19.91068356386 | etot = -13.2825376708298 +744000 ekin = 3.44355690162401 | erot = 3.19405338784643 | epot = -19.9201479602064 | etot = -13.282537670736 +745000 ekin = 3.48810285817397 | erot = 3.14763432802534 | epot = -19.9182748567946 | etot = -13.2825376705953 +746000 ekin = 3.53467364484348 | erot = 3.09004249682931 | epot = -19.9072538121143 | etot = -13.2825376704415 +747000 ekin = 3.58273489719928 | erot = 3.02422947593768 | epot = -19.8895020434333 | etot = -13.2825376702963 +748000 ekin = 3.63163431992952 | erot = 2.95313859310771 | epot = -19.8673105832079 | etot = -13.2825376701706 +749000 ekin = 3.68055410773111 | erot = 2.87956450535935 | epot = -19.8426562831586 | etot = -13.2825376700682 +750000 ekin = 3.7285026487858 | erot = 2.80607481969708 | epot = -19.8171151384766 | etot = -13.2825376699938 +751000 ekin = 3.77431992736046 | erot = 2.73492674316789 | epot = -19.7917843404859 | etot = -13.2825376699576 +752000 ekin = 3.81667135032658 | erot = 2.66792933662307 | epot = -19.7671383569269 | etot = -13.2825376699773 +753000 ekin = 3.85401538818531 | erot = 2.6062395161429 | epot = -19.7427925744031 | etot = -13.2825376700749 +754000 ekin = 3.88455267934887 | erot = 2.5501327302614 | epot = -19.7172230798774 | etot = -13.2825376702671 +755000 ekin = 3.90620090059213 | erot = 2.49884999016135 | epot = -19.6875885613011 | etot = -13.2825376705476 +756000 ekin = 3.91710462659123 | erot = 2.4506960000184 | epot = -19.6503382971539 | etot = -13.2825376705443 +757000 ekin = 3.91725792025721 | erot = 2.40369183428835 | epot = -19.6034874252691 | etot = -13.2825376707236 +758000 ekin = 3.90622854864869 | erot = 2.35617894285865 | epot = -19.5449451622686 | etot = -13.2825376707613 +759000 ekin = 3.88450313649421 | erot = 2.307511853008 | epot = -19.47455266009 | etot = -13.2825376705877 +760000 ekin = 3.85399004377457 | erot = 2.25863561784068 | epot = -19.3951633318159 | etot = -13.2825376702006 +761000 ekin = 3.81799666982234 | erot = 2.2120898004713 | epot = -19.3126241399677 | etot = -13.2825376696741 +762000 ekin = 3.78022631318949 | erot = 2.17128933431168 | epot = -19.2340533167231 | etot = -13.2825376692219 +763000 ekin = 3.73661802519724 | erot = 2.13809664148039 | epot = -19.157252335609 | etot = -13.2825376689313 +764000 ekin = 3.68660767297181 | erot = 2.11458113784821 | epot = -19.0837264795458 | etot = -13.2825376687258 +765000 ekin = 3.63152213040114 | erot = 2.10258243850245 | epot = -19.016642237515 | etot = -13.2825376686114 +766000 ekin = 3.57217194872271 | erot = 2.10319364759271 | epot = -18.9579032648383 | etot = -13.2825376685229 +767000 ekin = 3.50915043230235 | erot = 2.11696161070464 | epot = -18.9086497115248 | etot = -13.2825376685178 +768000 ekin = 3.44287730029771 | erot = 2.14384189418764 | epot = -18.8692568629801 | etot = -13.2825376684947 +769000 ekin = 3.3740781166784 | erot = 2.18352203430037 | epot = -18.8401378194259 | etot = -13.2825376684472 +770000 ekin = 3.3040269110262 | erot = 2.2354469932855 | epot = -18.8220115726952 | etot = -13.2825376683835 +771000 ekin = 3.23454927903731 | erot = 2.29870117920211 | epot = -18.8157881266126 | etot = -13.2825376683732 +772000 ekin = 3.16778213081256 | erot = 2.37165603566442 | epot = -18.8219758348544 | etot = -13.2825376683774 +773000 ekin = 3.10585178824851 | erot = 2.45189360020004 | epot = -18.840283056865 | etot = -13.2825376684165 +774000 ekin = 3.05132445362518 | erot = 2.53742495789156 | epot = -18.8712870797731 | etot = -13.2825376682564 +775000 ekin = 3.00630147843012 | erot = 2.62609752200496 | epot = -18.9149366688542 | etot = -13.2825376684191 +776000 ekin = 2.97144443263784 | erot = 2.71477730985204 | epot = -18.9687594110596 | etot = -13.2825376685697 +777000 ekin = 2.94698171101505 | erot = 2.80100976982407 | epot = -19.0305291495095 | etot = -13.2825376686704 +778000 ekin = 2.93288277550281 | erot = 2.8833938872999 | epot = -19.0988143314864 | etot = -13.2825376686837 +779000 ekin = 2.9291073028875 | erot = 2.9618300279754 | epot = -19.1734749994569 | etot = -13.282537668594 +780000 ekin = 2.93579388567472 | erot = 3.03750518021137 | epot = -19.2558367343112 | etot = -13.2825376684251 +781000 ekin = 2.95325630949646 | erot = 3.11251463626943 | epot = -19.3483086140044 | etot = -13.2825376682385 +782000 ekin = 2.98176618547441 | erot = 3.189171361001 | epot = -19.4534752145867 | etot = -13.2825376681113 +783000 ekin = 3.02122758219725 | erot = 3.26921648812991 | epot = -19.5729817384327 | etot = -13.2825376681056 +784000 ekin = 3.07089714794778 | erot = 3.35319620066463 | epot = -19.7066310168605 | etot = -13.2825376682481 +785000 ekin = 3.12925653033684 | erot = 3.44018487512351 | epot = -19.8519790739888 | etot = -13.2825376685285 +786000 ekin = 3.19405797125228 | erot = 3.52788200321648 | epot = -20.0044776433779 | etot = -13.2825376689092 +787000 ekin = 3.26249776188156 | erot = 3.61297785906092 | epot = -20.1580132902857 | etot = -13.2825376693433 +788000 ekin = 3.33144967160353 | erot = 3.69161943951225 | epot = -20.305606780904 | etot = -13.2825376697883 +789000 ekin = 3.39770556173349 | erot = 3.75982531205833 | epot = -20.4400685440038 | etot = -13.282537670212 +790000 ekin = 3.45820395551511 | erot = 3.81377941395818 | epot = -20.5545210400615 | etot = -13.2825376705882 +791000 ekin = 3.51015148125463 | erot = 3.85000835167799 | epot = -20.6426975044847 | etot = -13.2825376715521 +792000 ekin = 3.5477656494443 | erot = 3.86447708281342 | epot = -20.6947804042054 | etot = -13.2825376719477 +793000 ekin = 3.56673386235719 | erot = 3.85375177259752 | epot = -20.7030233071327 | etot = -13.282537672178 +794000 ekin = 3.56535433496591 | erot = 3.81599585289175 | epot = -20.6638878600545 | etot = -13.2825376721968 +795000 ekin = 3.54336423774681 | erot = 3.75111846556983 | epot = -20.5770203753028 | etot = -13.2825376719862 +796000 ekin = 3.50191265633486 | erot = 3.66102926483526 | epot = -20.445479592736 | etot = -13.2825376715658 +797000 ekin = 3.44331621142581 | erot = 3.54957138817431 | epot = -20.275425270589 | etot = -13.2825376709889 +798000 ekin = 3.37066053440221 | erot = 3.42213246909072 | epot = -20.0753306738195 | etot = -13.2825376703266 +799000 ekin = 3.28735656784917 | erot = 3.28504268658437 | epot = -19.8549369240833 | etot = -13.2825376696498 +800000 ekin = 3.1967614101609 | erot = 3.14491706728329 | epot = -19.6242161464581 | etot = -13.2825376690139 +801000 ekin = 3.10193388348241 | erot = 3.008077953099 | epot = -19.3925495050348 | etot = -13.2825376684534 +802000 ekin = 3.00553736756426 | erot = 2.88012979876869 | epot = -19.1682048343169 | etot = -13.2825376679839 +803000 ekin = 2.90985246625746 | erot = 2.76569078054883 | epot = -18.9580809144165 | etot = -13.2825376676103 +804000 ekin = 2.81683808714811 | erot = 2.66824302177604 | epot = -18.767618776258 | etot = -13.2825376673338 +805000 ekin = 2.72818412045662 | erot = 2.59005510940243 | epot = -18.6007768970147 | etot = -13.2825376671557 +806000 ekin = 2.64532439255801 | erot = 2.53214862202529 | epot = -18.460010681661 | etot = -13.2825376670777 +807000 ekin = 2.56941186666917 | erot = 2.49430692056124 | epot = -18.3462564543289 | etot = -13.2825376670985 +808000 ekin = 2.50128142889036 | erot = 2.4751494073639 | epot = -18.2589685034643 | etot = -13.2825376672101 +809000 ekin = 2.44144236795443 | erot = 2.47230913362086 | epot = -18.1962891689445 | etot = -13.2825376673692 +810000 ekin = 2.39012708340952 | erot = 2.48271406544018 | epot = -18.1553788164563 | etot = -13.2825376676066 +811000 ekin = 2.34728664736234 | erot = 2.50269653307823 | epot = -18.1325208483013 | etot = -13.2825376678607 +812000 ekin = 2.31275384401392 | erot = 2.5284613206776 | epot = -18.1237528327934 | etot = -13.2825376681019 +813000 ekin = 2.28637472346062 | erot = 2.55641958964873 | epot = -18.1253319814181 | etot = -13.2825376683087 +814000 ekin = 2.2680963430183 | erot = 2.58342175986192 | epot = -18.1340557713507 | etot = -13.2825376684705 +815000 ekin = 2.25799398108187 | erot = 2.60689379310711 | epot = -18.147425442776 | etot = -13.282537668587 +816000 ekin = 2.25623692236378 | erot = 2.6248911786293 | epot = -18.1636657696559 | etot = -13.2825376686629 +817000 ekin = 2.26301448164562 | erot = 2.63611346242108 | epot = -18.1816656127696 | etot = -13.2825376687029 +818000 ekin = 2.27845464056916 | erot = 2.63992517489727 | epot = -18.200917484174 | etot = -13.2825376687075 +819000 ekin = 2.30255118254824 | erot = 2.63638076675709 | epot = -18.2214696180403 | etot = -13.2825376687349 +820000 ekin = 2.33498671690288 | erot = 2.62599567774902 | epot = -18.2435200633427 | etot = -13.2825376686908 +821000 ekin = 2.37528893737676 | erot = 2.61008048021327 | epot = -18.2679070861996 | etot = -13.2825376686096 +822000 ekin = 2.42285081016476 | erot = 2.59073415648932 | epot = -18.2961226351515 | etot = -13.2825376684974 +823000 ekin = 2.47691845695884 | erot = 2.57068820920496 | epot = -18.330144334532 | etot = -13.2825376683682 +824000 ekin = 2.53658809763949 | erot = 2.55309938377513 | epot = -18.3722251496539 | etot = -13.2825376682393 +825000 ekin = 2.60079770131234 | erot = 2.54128433496743 | epot = -18.4246197044077 | etot = -13.2825376681279 +826000 ekin = 2.6683297319833 | erot = 2.53844971722971 | epot = -18.4893171172594 | etot = -13.2825376680464 +827000 ekin = 2.73783541426496 | erot = 2.54745860097927 | epot = -18.5678316832478 | etot = -13.2825376680036 +828000 ekin = 2.8078735374226 | erot = 2.570638372336 | epot = -18.6610495777666 | etot = -13.282537668008 +829000 ekin = 2.87694004142142 | erot = 2.6095991500053 | epot = -18.7690768595013 | etot = -13.2825376680745 +830000 ekin = 2.94346318720465 | erot = 2.66502277159192 | epot = -18.8910236270209 | etot = -13.2825376682243 +831000 ekin = 3.00576095292962 | erot = 2.73641402738311 | epot = -19.0247126487928 | etot = -13.28253766848 +832000 ekin = 3.0619900354022 | erot = 2.82186650180673 | epot = -19.1663942060617 | etot = -13.2825376688528 +833000 ekin = 3.11014899562178 | erot = 2.9179503249138 | epot = -19.3106369898642 | etot = -13.2825376693286 +834000 ekin = 3.14820449359153 | erot = 3.01984474732083 | epot = -19.4505869107716 | etot = -13.2825376698592 +835000 ekin = 3.17437957900616 | erot = 3.12179257976731 | epot = -19.5787098291384 | etot = -13.2825376703649 +836000 ekin = 3.18757195243303 | erot = 3.217846898268 | epot = -19.687956521455 | etot = -13.282537670754 +837000 ekin = 3.18777327474339 | erot = 3.30274497121124 | epot = -19.7730559169123 | etot = -13.2825376709577 +838000 ekin = 3.17628521735201 | erot = 3.37264530222933 | epot = -19.8314681905428 | etot = -13.2825376709614 +839000 ekin = 3.15554655753232 | erot = 3.42547713952516 | epot = -19.8635613678745 | etot = -13.282537670817 +840000 ekin = 3.12853906989481 | erot = 3.46080086771501 | epot = -19.8718776082294 | etot = -13.2825376706196 +841000 ekin = 3.09797460324027 | erot = 3.47929817818113 | epot = -19.8598104518813 | etot = -13.2825376704599 +842000 ekin = 3.06563312579573 | erot = 3.48217550735097 | epot = -19.8303463035245 | etot = -13.2825376703778 +843000 ekin = 3.0321807849032 | erot = 3.47078119390777 | epot = -19.7854996491548 | etot = -13.2825376703438 +844000 ekin = 2.99754824930587 | erot = 3.44659665119674 | epot = -19.7266825707828 | etot = -13.2825376702802 +845000 ekin = 2.96164676060849 | erot = 3.41154768663129 | epot = -19.6557321173456 | etot = -13.2825376701058 +846000 ekin = 2.92503739739917 | erot = 3.3684099877387 | epot = -19.5759850549147 | etot = -13.2825376697769 +847000 ekin = 2.88924342097115 | erot = 3.32104931094625 | epot = -19.4928304012178 | etot = -13.2825376693004 +848000 ekin = 2.85664997217234 | erot = 3.2743258340256 | epot = -19.413513474944 | etot = -13.282537668746 +849000 ekin = 2.83005143134554 | erot = 3.23330176450845 | epot = -19.3458908642286 | etot = -13.2825376683746 +850000 ekin = 2.81205597381057 | erot = 3.20226229425748 | epot = -19.2968559356605 | etot = -13.2825376675925 +851000 ekin = 2.80444558746427 | erot = 3.18500981062148 | epot = -19.2719930659083 | etot = -13.2825376678225 +852000 ekin = 2.80546277463363 | erot = 3.18034603825546 | epot = -19.2683464810916 | etot = -13.2825376682025 +853000 ekin = 2.81244121485968 | erot = 3.18510929963401 | epot = -19.280088183197 | etot = -13.2825376687033 +854000 ekin = 2.82227167904044 | erot = 3.19468161889413 | epot = -19.2994909671748 | etot = -13.2825376692403 +855000 ekin = 2.83221172623428 | erot = 3.20377851190415 | epot = -19.3185279077744 | etot = -13.282537669636 +856000 ekin = 2.84030053008536 | erot = 3.20718605728263 | epot = -19.3300242573987 | etot = -13.2825376700307 +857000 ekin = 2.84404786964225 | erot = 3.20080956078108 | epot = -19.3273951006455 | etot = -13.2825376702222 +858000 ekin = 2.84179014642712 | erot = 3.18249842088716 | epot = -19.3068262375353 | etot = -13.282537670221 +859000 ekin = 2.8327614996683 | erot = 3.15199731413447 | epot = -19.2672964838756 | etot = -13.2825376700728 +860000 ekin = 2.8170072354239 | erot = 3.110467808288 | epot = -19.2100127135406 | etot = -13.2825376698287 +861000 ekin = 2.79529073711156 | erot = 3.0598903948263 | epot = -19.1377188014641 | etot = -13.2825376695262 +862000 ekin = 2.76903178124154 | erot = 3.00259641979431 | epot = -19.0541658702196 | etot = -13.2825376691838 +863000 ekin = 2.740260190387 | erot = 2.94102587736042 | epot = -18.9638237365556 | etot = -13.2825376688082 +864000 ekin = 2.71154390225988 | erot = 2.8776699566398 | epot = -18.8717515273048 | etot = -13.2825376684052 +865000 ekin = 2.68585679377337 | erot = 2.81509451396977 | epot = -18.7834889757305 | etot = -13.2825376679873 +866000 ekin = 2.66591731935461 | erot = 2.75755671057519 | epot = -18.7060116974828 | etot = -13.282537667553 +867000 ekin = 2.65369684330944 | erot = 2.70836237988842 | epot = -18.6445968906315 | etot = -13.2825376674336 +868000 ekin = 2.65132555303167 | erot = 2.66699243377126 | epot = -18.6008556541432 | etot = -13.2825376673403 +869000 ekin = 2.6604185838541 | erot = 2.63308802762149 | epot = -18.5760442787973 | etot = -13.2825376673217 +870000 ekin = 2.68169704365066 | erot = 2.60613905014281 | epot = -18.5703737612197 | etot = -13.2825376674262 +871000 ekin = 2.71467538115452 | erot = 2.58511614862431 | epot = -18.5823291974616 | etot = -13.2825376676827 +872000 ekin = 2.75720487539373 | erot = 2.56766485202981 | epot = -18.6074073957583 | etot = -13.2825376683347 +873000 ekin = 2.80308619821104 | erot = 2.54585820173567 | epot = -18.6314820689143 | etot = -13.2825376689676 +874000 ekin = 2.84699852609265 | erot = 2.51460161594248 | epot = -18.6441378114824 | etot = -13.2825376694472 +875000 ekin = 2.88482415059394 | erot = 2.47158418780442 | epot = -18.638946008002 | etot = -13.2825376696036 +876000 ekin = 2.91408523337446 | erot = 2.4177177291072 | epot = -18.6143406317896 | etot = -13.2825376693079 +877000 ekin = 2.93423099086519 | erot = 2.35825815690521 | epot = -18.5750268164492 | etot = -13.2825376686788 +878000 ekin = 2.94753405629445 | erot = 2.3008664537491 | epot = -18.5309381778413 | etot = -13.2825376677977 +879000 ekin = 2.95817730737743 | erot = 2.25490663307461 | epot = -18.4956216073104 | etot = -13.2825376668584 +880000 ekin = 2.97089825197214 | erot = 2.22983196328469 | epot = -18.4832678815182 | etot = -13.2825376662614 +881000 ekin = 2.98893595230079 | erot = 2.2333347502388 | epot = -18.5048083683019 | etot = -13.2825376657623 +882000 ekin = 3.01519221964841 | erot = 2.27015029166098 | epot = -18.5678801769104 | etot = -13.282537665601 +883000 ekin = 3.05097747089527 | erot = 2.3416684229089 | epot = -18.6751835596161 | etot = -13.2825376658119 +884000 ekin = 3.09435682547256 | erot = 2.4464864171362 | epot = -18.8233809089785 | etot = -13.2825376663698 +885000 ekin = 3.14183207196681 | erot = 2.57965576027657 | epot = -19.0040254994135 | etot = -13.2825376671702 +886000 ekin = 3.1891482279053 | erot = 2.73331108132125 | epot = -19.2049969773462 | etot = -13.2825376681197 +887000 ekin = 3.23157512360801 | erot = 2.89766014759257 | epot = -19.4117729403243 | etot = -13.2825376691237 +888000 ekin = 3.2645655180999 | erot = 3.06177663304004 | epot = -19.6088798212365 | etot = -13.2825376700966 +889000 ekin = 3.28428902019744 | erot = 3.21442460414138 | epot = -19.7812512952993 | etot = -13.2825376709605 +890000 ekin = 3.28801223277735 | erot = 3.34493087267462 | epot = -19.9154807770927 | etot = -13.2825376716407 +891000 ekin = 3.27434561775047 | erot = 3.44412613410549 | epot = -20.0010094239219 | etot = -13.2825376720659 +892000 ekin = 3.24338163760246 | erot = 3.5053051706131 | epot = -20.031224480396 | etot = -13.2825376721805 +893000 ekin = 3.19671556304953 | erot = 3.52503469850342 | epot = -20.0042879335176 | etot = -13.2825376719647 +894000 ekin = 3.13731299174319 | erot = 3.50356986373413 | epot = -19.9234205269247 | etot = -13.2825376714474 +895000 ekin = 3.06920917356835 | erot = 3.44471943347162 | epot = -19.7964662777404 | etot = -13.2825376707004 +896000 ekin = 2.99708420339286 | erot = 3.35519757227584 | epot = -19.6348194454858 | etot = -13.2825376698171 +897000 ekin = 2.92580051783491 | erot = 3.24367712660513 | epot = -19.4520153133288 | etot = -13.2825376688887 +898000 ekin = 2.85975229197251 | erot = 3.12035510152301 | epot = -19.2626450614017 | etot = -13.2825376679062 +899000 ekin = 2.80277954779219 | erot = 2.9956146737193 | epot = -19.0809318887035 | etot = -13.282537667192 +900000 ekin = 2.75771035420834 | erot = 2.87733650112268 | epot = -18.9175845220148 | etot = -13.2825376666838 +901000 ekin = 2.72580329202024 | erot = 2.77189091314049 | epot = -18.7802318714387 | etot = -13.282537666278 +902000 ekin = 2.70770279131466 | erot = 2.6846486143113 | epot = -18.6748890716194 | etot = -13.2825376659935 +903000 ekin = 2.7034449405386 | erot = 2.61971222758158 | epot = -18.6056948339661 | etot = -13.282537665846 +904000 ekin = 2.712491847434 | erot = 2.57966599079039 | epot = -18.5746955043512 | etot = -13.2825376661268 +905000 ekin = 2.73259472265153 | erot = 2.56420422221706 | epot = -18.5793366115661 | etot = -13.2825376666975 +906000 ekin = 2.75874387987261 | erot = 2.57016719355954 | epot = -18.6114487407167 | etot = -13.2825376672845 +907000 ekin = 2.78650456169418 | erot = 2.5927904298105 | epot = -18.6618326594052 | etot = -13.2825376679006 +908000 ekin = 2.81181709569093 | erot = 2.62665482044298 | epot = -18.7210095845691 | etot = -13.2825376684352 +909000 ekin = 2.83143463245786 | erot = 2.66677850527972 | epot = -18.7807508065316 | etot = -13.282537668794 +910000 ekin = 2.84337824045527 | erot = 2.70952965400631 | epot = -18.8354455633909 | etot = -13.2825376689293 +911000 ekin = 2.84713706868452 | erot = 2.75311048607999 | epot = -18.882785223623 | etot = -13.2825376688585 +912000 ekin = 2.8435329518418 | erot = 2.79744224266951 | epot = -18.9235128631685 | etot = -13.2825376686572 +913000 ekin = 2.83428813315847 | erot = 2.84350922919611 | epot = -18.9603350307843 | etot = -13.2825376684297 +914000 ekin = 2.82145638450671 | erot = 2.89244132991502 | epot = -18.996435382689 | etot = -13.2825376682672 +915000 ekin = 2.80692071973142 | erot = 2.94469332949939 | epot = -19.0341517174505 | etot = -13.2825376682197 +916000 ekin = 2.79210576378607 | erot = 2.99958827393019 | epot = -19.074231706004 | etot = -13.2825376682877 +917000 ekin = 2.77794567111531 | erot = 3.05530679535158 | epot = -19.1157901348997 | etot = -13.2825376684328 +918000 ekin = 2.76505338702007 | erot = 3.1092386103798 | epot = -19.156829665997 | etot = -13.2825376685971 +919000 ekin = 2.75398705149648 | erot = 3.15852296699312 | epot = -19.1950476872148 | etot = -13.2825376687252 +920000 ekin = 2.74549945480772 | erot = 3.2005917707978 | epot = -19.2286288943852 | etot = -13.2825376687797 +921000 ekin = 2.74117522182622 | erot = 3.23390288539695 | epot = -19.2576157760415 | etot = -13.2825376688183 +922000 ekin = 2.74423942346447 | erot = 3.25833644681322 | epot = -19.2851135391865 | etot = -13.2825376689088 +923000 ekin = 2.75519506142942 | erot = 3.27241102946701 | epot = -19.310143759855 | etot = -13.2825376689586 +924000 ekin = 2.77394479542841 | erot = 3.27524658464355 | epot = -19.3317290490837 | etot = -13.2825376690117 +925000 ekin = 2.79984975928351 | erot = 3.26648541912167 | epot = -19.3488728475058 | etot = -13.2825376691007 +926000 ekin = 2.83154188644563 | erot = 3.24600163470182 | epot = -19.3600811903832 | etot = -13.2825376692358 +927000 ekin = 2.86690921925873 | erot = 3.21375665515305 | epot = -19.3632035438127 | etot = -13.2825376694009 +928000 ekin = 2.90327996744615 | erot = 3.1698282422568 | epot = -19.3556458792629 | etot = -13.28253766956 +929000 ekin = 2.9377528576698 | erot = 3.11459709938568 | epot = -19.3348876267244 | etot = -13.2825376696689 +930000 ekin = 2.96759841378242 | erot = 3.04898886675846 | epot = -19.2991249502308 | etot = -13.28253766969 +931000 ekin = 2.99062544127426 | erot = 2.97467062307573 | epot = -19.2478337339529 | etot = -13.2825376696029 +932000 ekin = 3.00543704340162 | erot = 2.89412065067177 | epot = -19.182095363482 | etot = -13.2825376694086 +933000 ekin = 3.01154336745542 | erot = 2.81054368702195 | epot = -19.1046247236028 | etot = -13.2825376691254 +934000 ekin = 3.009296793607 | erot = 2.72759799681476 | epot = -19.0194324597542 | etot = -13.2825376693324 +935000 ekin = 2.997461341975 | erot = 2.64625807489206 | epot = -18.9262570860507 | etot = -13.2825376691836 +936000 ekin = 2.97526415104969 | erot = 2.56749092792282 | epot = -18.8252927479684 | etot = -13.2825376689959 +937000 ekin = 2.94352512535629 | erot = 2.49335517907744 | epot = -18.7194179732148 | etot = -13.2825376687811 +938000 ekin = 2.90367826462751 | erot = 2.42575018416626 | epot = -18.611966117346 | etot = -13.2825376685523 +939000 ekin = 2.85762227335056 | erot = 2.36633148508481 | epot = -18.5064914267688 | etot = -13.2825376683334 +940000 ekin = 2.80750328436355 | erot = 2.31642989470971 | epot = -18.4064708472124 | etot = -13.2825376681392 +941000 ekin = 2.75550936317914 | erot = 2.27698712574035 | epot = -18.315034156903 | etot = -13.2825376679835 +942000 ekin = 2.70367879384707 | erot = 2.24846537191054 | epot = -18.2346818336424 | etot = -13.2825376678848 +943000 ekin = 2.65376367610072 | erot = 2.23082283410755 | epot = -18.1671241780433 | etot = -13.282537667835 +944000 ekin = 2.60720594193945 | erot = 2.22360475791407 | epot = -18.1133483676727 | etot = -13.2825376678192 +945000 ekin = 2.56519856456668 | erot = 2.2261014482812 | epot = -18.0738376806584 | etot = -13.2825376678105 +946000 ekin = 2.52882759917491 | erot = 2.23758213190646 | epot = -18.0489473988614 | etot = -13.28253766778 +947000 ekin = 2.49923315501652 | erot = 2.25754573395336 | epot = -18.0393165566767 | etot = -13.2825376677068 +948000 ekin = 2.47771007493837 | erot = 2.28590689258452 | epot = -18.0461546351121 | etot = -13.2825376675892 +949000 ekin = 2.46568539867815 | erot = 2.32304174075055 | epot = -18.0712648068822 | etot = -13.2825376674535 +950000 ekin = 2.46454516561394 | erot = 2.36959060784074 | epot = -18.1166734407876 | etot = -13.2825376673329 +951000 ekin = 2.47533995001422 | erot = 2.42623129983711 | epot = -18.1841089171244 | etot = -13.2825376672731 +952000 ekin = 2.49848236356054 | erot = 2.49338196898259 | epot = -18.2744019998551 | etot = -13.282537667312 +953000 ekin = 2.53348398196953 | erot = 2.57089243330607 | epot = -18.3869140827469 | etot = -13.2825376674713 +954000 ekin = 2.57882587535192 | erot = 2.65786416807577 | epot = -18.5192277111793 | etot = -13.2825376677516 +955000 ekin = 2.63199527601701 | erot = 2.75261052014717 | epot = -18.6671434642983 | etot = -13.2825376681341 +956000 ekin = 2.68967924818385 | erot = 2.85274255006523 | epot = -18.824959466837 | etot = -13.2825376685879 +957000 ekin = 2.74806771949303 | erot = 2.95533472442408 | epot = -18.9859401129945 | etot = -13.2825376690774 +958000 ekin = 2.80319866682411 | erot = 3.05711581061847 | epot = -19.1428521470133 | etot = -13.2825376695707 +959000 ekin = 2.85127801277871 | erot = 3.15464148733328 | epot = -19.2884571701549 | etot = -13.2825376700429 +960000 ekin = 2.88892608820776 | erot = 3.24442918289906 | epot = -19.4158929415847 | etot = -13.2825376704779 +961000 ekin = 2.91333465074054 | erot = 3.32306194469256 | epot = -19.5189342662969 | etot = -13.2825376708638 +962000 ekin = 2.92235141889966 | erot = 3.38728585340868 | epot = -19.5921749434977 | etot = -13.2825376711894 +963000 ekin = 2.91452965719862 | erot = 3.43412743872512 | epot = -19.631194767364 | etot = -13.2825376714403 +964000 ekin = 2.88918087864217 | erot = 3.46104482999107 | epot = -19.6327633802318 | etot = -13.2825376715986 +965000 ekin = 2.84645277182146 | erot = 3.46610960647262 | epot = -19.595100049937 | etot = -13.282537671643 +966000 ekin = 2.78809663572529 | erot = 3.4488697192109 | epot = -19.5195040264019 | etot = -13.2825376714657 +967000 ekin = 2.71967964182158 | erot = 3.41234902493455 | epot = -19.4145663381801 | etot = -13.2825376714239 +968000 ekin = 2.64387658032148 | erot = 3.35650459867512 | epot = -19.2829188502152 | etot = -13.2825376712186 +969000 ekin = 2.56365983597794 | erot = 3.2821307177253 | epot = -19.1283282245258 | etot = -13.2825376708226 +970000 ekin = 2.48311062140704 | erot = 3.19174642311281 | epot = -18.9573947147568 | etot = -13.282537670237 +971000 ekin = 2.4074396573122 | erot = 3.08950974404967 | epot = -18.7794870708623 | etot = -13.2825376695004 +972000 ekin = 2.34264905759316 | erot = 2.98071332519642 | epot = -18.6059000516343 | etot = -13.2825376688447 +973000 ekin = 2.29453827357382 | erot = 2.87084836317583 | epot = -18.4479243047352 | etot = -13.2825376679856 +974000 ekin = 2.26986492520578 | erot = 2.76590322626965 | epot = -18.3183058187343 | etot = -13.2825376672589 +975000 ekin = 2.27457634337442 | erot = 2.67096736253948 | epot = -18.2280813726668 | etot = -13.2825376667529 +976000 ekin = 2.31300758343906 | erot = 2.58967385345333 | epot = -18.1852191035243 | etot = -13.2825376666319 +977000 ekin = 2.38775385247815 | erot = 2.52429198069488 | epot = -18.1945835001196 | etot = -13.2825376669466 +978000 ekin = 2.4934313211563 | erot = 2.47478959068606 | epot = -18.2507585813607 | etot = -13.2825376695183 +979000 ekin = 2.63194261798452 | erot = 2.43666985309478 | epot = -18.3511501394633 | etot = -13.282537668384 +980000 ekin = 2.80143349399528 | erot = 2.41383709770836 | epot = -18.4978082614077 | etot = -13.282537669704 +981000 ekin = 2.97613228562078 | erot = 2.40353470194656 | epot = -18.6622046578964 | etot = -13.2825376703291 +982000 ekin = 3.15493786388404 | erot = 2.40097885128001 | epot = -18.8384543865222 | etot = -13.2825376713581 +983000 ekin = 3.32895075409049 | erot = 2.40358703806397 | epot = -19.0150754641548 | etot = -13.2825376720003 +984000 ekin = 3.48942626013249 | erot = 2.40902391908617 | epot = -19.18098785172 | etot = -13.2825376725014 +985000 ekin = 3.6306055406564 | erot = 2.41512886518398 | epot = -19.3282720786933 | etot = -13.2825376728529 +986000 ekin = 3.74861810546546 | erot = 2.42024356026412 | epot = -19.4513993386271 | etot = -13.2825376728975 +987000 ekin = 3.84212741101313 | erot = 2.42421773193476 | epot = -19.5488828158614 | etot = -13.2825376729136 +988000 ekin = 3.9111876503493 | erot = 2.42704295378038 | epot = -19.6207682769609 | etot = -13.2825376728312 +989000 ekin = 3.95686695904995 | erot = 2.42875435937409 | epot = -19.668158991096 | etot = -13.282537672672 +990000 ekin = 3.98122336716337 | erot = 2.42964012337661 | epot = -19.6934011629903 | etot = -13.2825376724504 +991000 ekin = 3.98715071441045 | erot = 2.43015135465657 | epot = -19.6998397412425 | etot = -13.2825376721755 +992000 ekin = 3.97827672378661 | erot = 2.43082965988458 | epot = -19.6916440567348 | etot = -13.2825376730636 +993000 ekin = 3.95551199280445 | erot = 2.42901824172678 | epot = -19.6670679074445 | etot = -13.2825376729133 +994000 ekin = 3.91976370645273 | erot = 2.42191618457207 | epot = -19.6242175637255 | etot = -13.2825376727007 +995000 ekin = 3.87458078790943 | erot = 2.40932775584377 | epot = -19.5664462161828 | etot = -13.2825376724296 +996000 ekin = 3.82377191569406 | erot = 2.39162261233252 | epot = -19.4979322001416 | etot = -13.282537672115 +997000 ekin = 3.77108738615857 | erot = 2.36980944948075 | epot = -19.4234345074243 | etot = -13.282537671785 +998000 ekin = 3.71986049076073 | erot = 2.34548651222161 | epot = -19.3478846744559 | etot = -13.2825376714735 +999000 ekin = 3.6726879444491 | erot = 2.32066228971374 | epot = -19.2758879053768 | etot = -13.282537671214 +1000000 ekin = 3.63122130703635 | erot = 2.29747929877849 | epot = -19.2112382768466 | etot = -13.2825376710318 + 1000000 0.16138761 -1.2609484 0.060246044 -0.97375106 -5.5311015e-05 +Loop time of 26.5666 on 4 procs for 1000000 steps with 16 atoms + +Performance: 32522.039 tau/day, 37641.249 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3902 | 10.546 | 19.399 | 188.7 | 39.70 +Bond | 0.18541 | 0.40208 | 0.71402 | 31.3 | 1.51 +Neigh | 0.000147 | 0.000155 | 0.000163 | 0.0 | 0.00 +Comm | 2.6792 | 2.8295 | 2.994 | 7.2 | 10.65 +Output | 3.1e-05 | 3.425e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.37735 | 0.81798 | 1.4614 | 45.1 | 3.08 +Other | | 11.97 | | | 45.06 + +Nlocal: 4.0 ave 8.0 max 1.0 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 10.5 ave 12.0 max 8.0 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 31.75 ave 55.0 max 9.0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 127 +Ave neighs/atom = 7.9375 +Ave special neighs/atom = 3.75 +Neighbor list builds = 7 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:26 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 deleted file mode 100644 index d4c9fa3fcc..0000000000 --- a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 +++ /dev/null @@ -1,1174 +0,0 @@ -LAMMPS (30 Oct 2019) -variable number equal 4 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex4 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 5.9e-05 secs - read_data CPU = 0.038375 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxRNA2 bond interactions - FENE backbone -bond_style oxrna2/fene -bond_coeff * 2.0 0.25 0.761070781051 - -# oxRNA2 pair interactions -pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh - -pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 -pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 -pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 -pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 - -# NVE ensemble -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/dot -fix 1 all nve/asphere - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3015 - ghost atom cutoff = 3.3015 - binsize = 1.65075, bins = 25 25 25 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxrna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxrna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxrna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxrna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxrna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxrna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 -Per MPI rank memory allocation (min/avg/max) = 2.951 | 2.951 | 2.951 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 -1000 ekin = 0.00448503054656468 | erot = 0.00825381229611384 | epot = -13.2952764343122 | etot = -13.2825375914695 -2000 ekin = 0.0179027901180511 | erot = 0.0327684151335467 | epot = -13.3332087967732 | etot = -13.2825375915216 -3000 ekin = 0.0401478317723584 | erot = 0.0728240143066062 | epot = -13.3955094376815 | etot = -13.2825375916026 -4000 ekin = 0.0710654348932282 | erot = 0.127292706283096 | epot = -13.4808957328808 | etot = -13.2825375917044 -5000 ekin = 0.110480309743662 | erot = 0.194739074279834 | epot = -13.5877569758405 | etot = -13.282537591817 -6000 ekin = 0.158231230694432 | erot = 0.273546913858903 | epot = -13.7143157364827 | etot = -13.2825375919294 -7000 ekin = 0.214206450831754 | erot = 0.362058396901232 | epot = -13.8588024397642 | etot = -13.2825375920312 -8000 ekin = 0.278374111850069 | erot = 0.458709556672181 | epot = -14.0196212606361 | etot = -13.2825375921138 -9000 ekin = 0.35080209403022 | erot = 0.562145629088178 | epot = -14.1954853152903 | etot = -13.2825375921719 -10000 ekin = 0.431663021447766 | erot = 0.671302139462136 | epot = -14.385502753114 | etot = -13.2825375922041 -11000 ekin = 0.521222365620265 | erot = 0.78544264622411 | epot = -14.5892026040572 | etot = -13.2825375922128 -12000 ekin = 0.61981039873542 | erot = 0.904150888366026 | epot = -14.8064988793055 | etot = -13.2825375922041 -13000 ekin = 0.72778153179885 | erot = 1.02728222251243 | epot = -15.0376013464974 | etot = -13.2825375921861 -14000 ekin = 0.845466747659446 | erot = 1.154885201864 | epot = -15.2828895416915 | etot = -13.2825375921681 -15000 ekin = 0.973515286429446 | erot = 1.28640002432487 | epot = -15.5424529041413 | etot = -13.2825375933869 -16000 ekin = 1.12323013751098 | erot = 1.40387495398598 | epot = -15.8096426839256 | etot = -13.2825375924286 -17000 ekin = 1.2976927283263 | erot = 1.51347784068661 | epot = -16.0937081607397 | etot = -13.2825375917268 -18000 ekin = 1.48565191084531 | erot = 1.63592970999661 | epot = -16.4041192134347 | etot = -13.2825375925928 -19000 ekin = 1.66750911163348 | erot = 1.77940241938721 | epot = -16.7294491246368 | etot = -13.2825375936161 -20000 ekin = 1.84148924290423 | erot = 1.93695511183687 | epot = -17.0609819484057 | etot = -13.2825375936646 -21000 ekin = 2.02307741366163 | erot = 2.09844265792961 | epot = -17.4040576653939 | etot = -13.2825375938027 -22000 ekin = 2.21183606977224 | erot = 2.26260708947302 | epot = -17.7569807531587 | etot = -13.2825375939134 -23000 ekin = 2.40735468792977 | erot = 2.42817202047308 | epot = -18.1180643024997 | etot = -13.2825375940968 -24000 ekin = 2.60896890448861 | erot = 2.59357882573853 | epot = -18.485085324508 | etot = -13.2825375942809 -25000 ekin = 2.81580135477345 | erot = 2.75706655667055 | epot = -18.855405505957 | etot = -13.282537594513 -26000 ekin = 3.02680083558485 | erot = 2.91667946897257 | epot = -19.2260178993271 | etot = -13.2825375947697 -27000 ekin = 3.24067707260308 | erot = 3.07027299756498 | epot = -19.5934876652175 | etot = -13.2825375950495 -28000 ekin = 3.45601412953572 | erot = 3.21560615188039 | epot = -19.9541578767293 | etot = -13.2825375953132 -29000 ekin = 3.6713683081319 | erot = 3.35037905822946 | epot = -20.304284961999 | etot = -13.2825375956376 -30000 ekin = 3.88476027224393 | erot = 3.47208481891837 | epot = -20.639382687185 | etot = -13.2825375960227 -31000 ekin = 4.09387957878895 | erot = 3.57821385032035 | epot = -20.9546310254509 | etot = -13.2825375963416 -32000 ekin = 4.29662185345806 | erot = 3.66648606531138 | epot = -21.2456455154186 | etot = -13.2825375966492 -33000 ekin = 4.49089153394062 | erot = 3.73482555362569 | epot = -21.5082546845018 | etot = -13.2825375969355 -34000 ekin = 4.67464118182276 | erot = 3.78142516888995 | epot = -21.738603947901 | etot = -13.2825375971883 -35000 ekin = 4.84586411782047 | erot = 3.80480460777895 | epot = -21.9332063229962 | etot = -13.2825375973967 -36000 ekin = 5.00270940487365 | erot = 3.8039453503275 | epot = -22.0891923527593 | etot = -13.2825375975582 -37000 ekin = 5.14355281474259 | erot = 3.7783370953036 | epot = -22.204427507712 | etot = -13.2825375976658 -38000 ekin = 5.26699752588855 | erot = 3.72801268545693 | epot = -22.2775478090594 | etot = -13.2825375977139 -39000 ekin = 5.37191151713863 | erot = 3.65359747923659 | epot = -22.3080465940736 | etot = -13.2825375976984 -40000 ekin = 5.45746010972423 | erot = 3.55633701588595 | epot = -22.2963347232305 | etot = -13.2825375976203 -41000 ekin = 5.52312188621308 | erot = 3.43809872369854 | epot = -22.2437582073842 | etot = -13.2825375974726 -42000 ekin = 5.56872044211992 | erot = 3.30135279333163 | epot = -22.1526108327155 | etot = -13.2825375972639 -43000 ekin = 5.59443660082917 | erot = 3.14910305123731 | epot = -22.0260772490691 | etot = -13.2825375970026 -44000 ekin = 5.60078634437692 | erot = 2.98477133565124 | epot = -21.8680952767294 | etot = -13.2825375967012 -45000 ekin = 5.58859564323333 | erot = 2.81204277265316 | epot = -21.6831760122617 | etot = -13.2825375963752 -46000 ekin = 5.55896198288794 | erot = 2.63469562167501 | epot = -21.4761952006007 | etot = -13.2825375960378 -47000 ekin = 5.51320424221946 | erot = 2.45646420183046 | epot = -21.2522060397483 | etot = -13.2825375956984 -48000 ekin = 5.45280176988517 | erot = 2.28095947573118 | epot = -21.0162988409769 | etot = -13.2825375953605 -49000 ekin = 5.37933239946638 | erot = 2.11161440403257 | epot = -20.7734843985446 | etot = -13.2825375950457 -50000 ekin = 5.29440598595185 | erot = 1.95156309993188 | epot = -20.5285066806346 | etot = -13.2825375947508 -51000 ekin = 5.19960275040233 | erot = 1.8036634398305 | epot = -20.2858037847152 | etot = -13.2825375944824 -52000 ekin = 5.09244091535756 | erot = 1.66034071449473 | epot = -20.0353192196127 | etot = -13.2825375897604 -53000 ekin = 5.00219098599272 | erot = 1.54003539006211 | epot = -19.8247639698981 | etot = -13.2825375938433 -54000 ekin = 4.90058329526777 | erot = 1.45132465506075 | epot = -19.6344455614683 | etot = -13.2825376111398 -55000 ekin = 4.70838087935139 | erot = 1.38368494594893 | epot = -19.3746034336678 | etot = -13.2825376083675 -56000 ekin = 4.44064498303545 | erot = 1.42525549496303 | epot = -19.1484380668508 | etot = -13.2825375888523 -57000 ekin = 4.28012764787285 | erot = 1.59067222265512 | epot = -19.1533374833604 | etot = -13.2825376128325 -58000 ekin = 4.17606446205098 | erot = 1.6926959141941 | epot = -19.1512979674148 | etot = -13.2825375911697 -59000 ekin = 4.0674801293444 | erot = 1.75788112721294 | epot = -19.1078988477137 | etot = -13.2825375911564 -60000 ekin = 3.9544882347638 | erot = 1.84391663061768 | epot = -19.0809424565336 | etot = -13.2825375911521 -61000 ekin = 3.83840387031284 | erot = 1.95003019237208 | epot = -19.0709716537088 | etot = -13.2825375910239 -62000 ekin = 3.72130809963045 | erot = 2.07501703895377 | epot = -19.0788627296237 | etot = -13.2825375910394 -63000 ekin = 3.60440089032981 | erot = 2.21773397929798 | epot = -19.1046724606768 | etot = -13.282537591049 -64000 ekin = 3.48898621429844 | erot = 2.37695650761985 | epot = -19.1484803129713 | etot = -13.282537591053 -65000 ekin = 3.37647880025293 | erot = 2.55140907448467 | epot = -19.2104254657961 | etot = -13.2825375910585 -66000 ekin = 3.26833067403372 | erot = 2.73974236805088 | epot = -19.2906106331593 | etot = -13.2825375910747 -67000 ekin = 3.16594788215578 | erot = 2.94047174698236 | epot = -19.3889572202528 | etot = -13.2825375911146 -68000 ekin = 3.07060531612276 | erot = 3.15188029478627 | epot = -19.5050232021015 | etot = -13.2825375911924 -69000 ekin = 2.98334905059819 | erot = 3.37190853325577 | epot = -19.6377951751758 | etot = -13.2825375913219 -70000 ekin = 2.90492955397884 | erot = 3.59802295152975 | epot = -19.7854900970223 | etot = -13.2825375915137 -71000 ekin = 2.83572376329218 | erot = 3.8271560839742 | epot = -19.9454174390314 | etot = -13.282537591765 -72000 ekin = 2.77568510798997 | erot = 4.05569348668259 | epot = -20.1139161867768 | etot = -13.2825375921043 -73000 ekin = 2.72437405649527 | erot = 4.27929863267978 | epot = -20.2862102816556 | etot = -13.2825375924805 -74000 ekin = 2.6809894320095 | erot = 4.4934031024691 | epot = -20.4569301273605 | etot = -13.2825375928819 -75000 ekin = 2.6444530940616 | erot = 4.69339307186043 | epot = -20.6203837591939 | etot = -13.2825375932719 -76000 ekin = 2.61355415206022 | erot = 4.87501053156087 | epot = -20.7711022772329 | etot = -13.2825375936118 -77000 ekin = 2.58710084062323 | erot = 5.03478939172066 | epot = -20.9044278262183 | etot = -13.2825375938744 -78000 ekin = 2.56403853914049 | erot = 5.17029283961051 | epot = -21.0168689727798 | etot = -13.2825375940288 -79000 ekin = 2.54361120788211 | erot = 5.28037161018751 | epot = -21.1065204121487 | etot = -13.2825375940791 -80000 ekin = 2.52540527324247 | erot = 5.36512720853065 | epot = -21.173070075803 | etot = -13.2825375940298 -81000 ekin = 2.50929384303298 | erot = 5.42576598242971 | epot = -21.2175974194025 | etot = -13.2825375939398 -82000 ekin = 2.49524917644589 | erot = 5.46414530531067 | epot = -21.2419320755728 | etot = -13.2825375938163 -83000 ekin = 2.4833426959312 | erot = 5.48242032921998 | epot = -21.248300618845 | etot = -13.2825375936939 -84000 ekin = 2.47365997802594 | erot = 5.48271691205541 | epot = -21.2389144836696 | etot = -13.2825375935882 -85000 ekin = 2.46626808184772 | erot = 5.46691083838924 | epot = -21.2157165137399 | etot = -13.2825375935029 -86000 ekin = 2.46123154184243 | erot = 5.43653398177485 | epot = -21.1803031170841 | etot = -13.2825375934668 -87000 ekin = 2.45852093879055 | erot = 5.39265692383446 | epot = -21.1337154560121 | etot = -13.2825375933871 -88000 ekin = 2.45840646060175 | erot = 5.33627030736198 | epot = -21.0772143612561 | etot = -13.2825375932924 -89000 ekin = 2.46146480126887 | erot = 5.26838646846783 | epot = -21.0123888631742 | etot = -13.2825375934375 -90000 ekin = 2.4677317783594 | erot = 5.18930366181446 | epot = -20.9395730335193 | etot = -13.2825375933455 -91000 ekin = 2.47726011905719 | erot = 5.09951749277777 | epot = -20.8593152050595 | etot = -13.2825375932246 -92000 ekin = 2.49074261962909 | erot = 5.00022791911595 | epot = -20.7735081318254 | etot = -13.2825375930803 -93000 ekin = 2.50902833057362 | erot = 4.89281259013106 | epot = -20.6843785136292 | etot = -13.2825375929245 -94000 ekin = 2.53301288183075 | erot = 4.77876912035546 | epot = -20.5943195949544 | etot = -13.2825375927682 -95000 ekin = 2.56354598704907 | erot = 4.6596420581626 | epot = -20.5057256378352 | etot = -13.2825375926235 -96000 ekin = 2.60133194738611 | erot = 4.53693642149354 | epot = -20.4208059613806 | etot = -13.2825375925009 -97000 ekin = 2.64684712537105 | erot = 4.41204173729005 | epot = -20.3414264550665 | etot = -13.2825375924053 -98000 ekin = 2.70029551800324 | erot = 4.28619503995162 | epot = -20.2690281502928 | etot = -13.2825375923379 -99000 ekin = 2.76159183076381 | erot = 4.16048163754163 | epot = -20.2046110606006 | etot = -13.2825375922951 -100000 ekin = 2.83036874776579 | erot = 4.03587523010376 | epot = -20.1487815701408 | etot = -13.2825375922712 -101000 ekin = 2.90599845693996 | erot = 3.91330077540588 | epot = -20.1018368246064 | etot = -13.2825375922606 -102000 ekin = 2.98761606367604 | erot = 3.79369343963812 | epot = -20.0638470955752 | etot = -13.2825375922611 -103000 ekin = 3.07413620026802 | erot = 3.67802597580043 | epot = -20.0346997683418 | etot = -13.2825375922734 -104000 ekin = 3.16426099663645 | erot = 3.56728973636564 | epot = -20.0140883253047 | etot = -13.2825375923026 -105000 ekin = 3.25648344622793 | erot = 3.46242766269272 | epot = -20.0014487012763 | etot = -13.2825375923557 -106000 ekin = 3.34909407537355 | erot = 3.36423261094161 | epot = -19.9958642787542 | etot = -13.282537592439 -107000 ekin = 3.4401993069765 | erot = 3.27323316283015 | epot = -19.9959700623645 | etot = -13.2825375925578 -108000 ekin = 3.52775814523602 | erot = 3.18959025645786 | epot = -19.999885994407 | etot = -13.2825375927131 -109000 ekin = 3.60964009104214 | erot = 3.11302339299888 | epot = -20.0052010769433 | etot = -13.2825375929023 -110000 ekin = 3.68370388524509 | erot = 3.04277828887564 | epot = -20.0090197672386 | etot = -13.2825375931179 -111000 ekin = 3.74789440567183 | erot = 2.97764201100029 | epot = -20.0080740100205 | etot = -13.2825375933484 -112000 ekin = 3.80035415830428 | erot = 2.91600823448521 | epot = -19.9988999863676 | etot = -13.2825375935781 -113000 ekin = 3.839544891464 | erot = 2.8559933088984 | epot = -19.9780757941506 | etot = -13.2825375937882 -114000 ekin = 3.86437452036816 | erot = 2.79560177874327 | epot = -19.9425138930678 | etot = -13.2825375939563 -115000 ekin = 3.87432139555448 | erot = 2.7329343736024 | epot = -19.8897933632161 | etot = -13.2825375940592 -116000 ekin = 3.86954570193439 | erot = 2.66642221950682 | epot = -19.8185055155168 | etot = -13.2825375940755 -117000 ekin = 3.85097050791378 | erot = 2.59505981730843 | epot = -19.7285679191997 | etot = -13.2825375939775 -118000 ekin = 3.82031843896371 | erot = 2.51866416069826 | epot = -19.6215201934448 | etot = -13.2825375937828 -119000 ekin = 3.78008379969918 | erot = 2.43788144963878 | epot = -19.5005028428254 | etot = -13.2825375934874 -120000 ekin = 3.73339325084433 | erot = 2.35417060362233 | epot = -19.3701014475786 | etot = -13.282537593112 -121000 ekin = 3.68379362023519 | erot = 2.26974086129527 | epot = -19.23607207422 | etot = -13.2825375926895 -122000 ekin = 3.63497633455468 | erot = 2.18733107351197 | epot = -19.1048450003258 | etot = -13.2825375922591 -123000 ekin = 3.59047168903067 | erot = 2.10992442969337 | epot = -18.9829337105841 | etot = -13.2825375918601 -124000 ekin = 3.55336069064742 | erot = 2.040449477976 | epot = -18.8763477601487 | etot = -13.2825375915253 -125000 ekin = 3.526052756485 | erot = 1.98151529341996 | epot = -18.7901056411805 | etot = -13.2825375912756 -126000 ekin = 3.51088386083626 | erot = 1.93492307727824 | epot = -18.728344529054 | etot = -13.2825375909395 -127000 ekin = 3.51016542665131 | erot = 1.90135594382336 | epot = -18.6940589614221 | etot = -13.2825375909474 -128000 ekin = 3.52366007691459 | erot = 1.88146923500262 | epot = -18.6876669021183 | etot = -13.2825375902011 -129000 ekin = 3.52804447871109 | erot = 1.87939379818812 | epot = -18.6899759099344 | etot = -13.2825376330352 -130000 ekin = 3.39121727536937 | erot = 1.95375354402963 | epot = -18.6275084102343 | etot = -13.2825375908353 -131000 ekin = 3.51597185423296 | erot = 2.06600773707502 | epot = -18.8645172230933 | etot = -13.2825376317853 -132000 ekin = 3.65680948155273 | erot = 2.09675964820427 | epot = -19.0361067214651 | etot = -13.2825375917081 -133000 ekin = 3.78260898444153 | erot = 2.11778864665409 | epot = -19.1829352240667 | etot = -13.2825375929711 -134000 ekin = 3.90291219401782 | erot = 2.13993246768634 | epot = -19.3253822549312 | etot = -13.282537593227 -135000 ekin = 4.0130725329214 | erot = 2.16317596346888 | epot = -19.4587860898102 | etot = -13.2825375934199 -136000 ekin = 4.10942813981085 | erot = 2.18779054238602 | epot = -19.579756275755 | etot = -13.2825375935581 -137000 ekin = 4.18918244084739 | erot = 2.21413018926373 | epot = -19.6858502237401 | etot = -13.282537593629 -138000 ekin = 4.25055180725538 | erot = 2.24252417705096 | epot = -19.7756135779486 | etot = -13.2825375936422 -139000 ekin = 4.29264193993076 | erot = 2.27334414892611 | epot = -19.8485236824514 | etot = -13.2825375935945 -140000 ekin = 4.31542981069473 | erot = 2.30704736065647 | epot = -19.9050147648392 | etot = -13.282537593488 -141000 ekin = 4.31969657449582 | erot = 2.34420108979785 | epot = -19.9464352576258 | etot = -13.2825375933322 -142000 ekin = 4.30689625825181 | erot = 2.38546661972145 | epot = -19.9749004711164 | etot = -13.2825375931432 -143000 ekin = 4.27897643633865 | erot = 2.43154322469962 | epot = -19.9930572539778 | etot = -13.2825375929395 -144000 ekin = 4.23817759048809 | erot = 2.4830525431645 | epot = -20.0037677263996 | etot = -13.282537592747 -145000 ekin = 4.18683687366757 | erot = 2.54040585524226 | epot = -20.0097803214924 | etot = -13.2825375925826 -146000 ekin = 4.1272243777605 | erot = 2.60369949546902 | epot = -20.0134614656897 | etot = -13.2825375924601 -147000 ekin = 4.06142641942193 | erot = 2.67262771534946 | epot = -20.0165917271588 | etot = -13.2825375923874 -148000 ekin = 3.9912803569092 | erot = 2.74643868481959 | epot = -20.0202566340943 | etot = -13.2825375923655 -149000 ekin = 3.91835859675027 | erot = 2.82393987441759 | epot = -20.0248360635575 | etot = -13.2825375923896 -150000 ekin = 3.84399502540854 | erot = 2.90355368904202 | epot = -20.0300863068999 | etot = -13.2825375924493 -151000 ekin = 3.76934462696646 | erot = 2.98342057410476 | epot = -20.0353027936018 | etot = -13.2825375925305 -152000 ekin = 3.69546503896298 | erot = 3.06154297168136 | epot = -20.0395456032602 | etot = -13.2825375926159 -153000 ekin = 3.62340677772839 | erot = 3.13595781467703 | epot = -20.0419021850935 | etot = -13.2825375926881 -154000 ekin = 3.55429442921676 | erot = 3.20491770297265 | epot = -20.0417497249216 | etot = -13.2825375927321 -155000 ekin = 3.48935808553585 | erot = 3.26703376494699 | epot = -20.0389294432276 | etot = -13.2825375927448 -156000 ekin = 3.42995719397496 | erot = 3.32146386703849 | epot = -20.0339586537003 | etot = -13.2825375926868 -157000 ekin = 3.37758377439356 | erot = 3.36807693572793 | epot = -20.0281983027502 | etot = -13.2825375926288 -158000 ekin = 3.32977839475207 | erot = 3.40502394976504 | epot = -20.0173399361875 | etot = -13.2825375916704 -159000 ekin = 3.28790229188226 | erot = 3.43232801110884 | epot = -20.0027678906268 | etot = -13.2825375876357 -160000 ekin = 3.2827995172835 | erot = 3.46457454882488 | epot = -20.0299116571487 | etot = -13.2825375910404 -161000 ekin = 3.29006841785848 | erot = 3.48756894666501 | epot = -20.0601749524886 | etot = -13.2825375879651 -162000 ekin = 3.30320279765029 | erot = 3.50064541816097 | epot = -20.0863858038423 | etot = -13.282537588031 -163000 ekin = 3.32680445360257 | erot = 3.50703979240478 | epot = -20.1163818341648 | etot = -13.2825375881575 -164000 ekin = 3.35978204864574 | erot = 3.50639799900046 | epot = -20.1487176359768 | etot = -13.2825375883306 -165000 ekin = 3.40052448161995 | erot = 3.49807859199014 | epot = -20.1811406621343 | etot = -13.2825375885243 -166000 ekin = 3.44710440323596 | erot = 3.48135096319306 | epot = -20.2109929551315 | etot = -13.2825375887025 -167000 ekin = 3.4975648313672 | erot = 3.45565303648312 | epot = -20.2357554566791 | etot = -13.2825375888288 -168000 ekin = 3.55023572858497 | erot = 3.42084325030349 | epot = -20.2536165677605 | etot = -13.282537588872 -169000 ekin = 3.60406985696843 | erot = 3.37750569995077 | epot = -20.2641131456975 | etot = -13.2825375887783 -170000 ekin = 3.41798406778448 | erot = 3.07782048145476 | epot = -19.7783420668553 | etot = -13.282537517616 -171000 ekin = 3.24552871157827 | erot = 2.73637390316214 | epot = -19.2644400103087 | etot = -13.2825373955683 -172000 ekin = 3.78367855051371 | erot = 3.0727453748938 | epot = -20.1389614956922 | etot = -13.2825375702847 -173000 ekin = 4.03457273059443 | erot = 3.1833646910841 | epot = -20.5004749222031 | etot = -13.2825375005245 -174000 ekin = 4.14002439986023 | erot = 3.16763893899922 | epot = -20.5902008391762 | etot = -13.2825375003167 -175000 ekin = 4.24061478727573 | erot = 3.15086312051219 | epot = -20.6740154078953 | etot = -13.2825375001074 -176000 ekin = 4.33750550891641 | erot = 3.1355261006119 | epot = -20.7555691095056 | etot = -13.2825374999773 -177000 ekin = 4.43118634626255 | erot = 3.12342668205083 | epot = -20.8371505282964 | etot = -13.282537499983 -178000 ekin = 4.52112038535911 | erot = 3.11516996838714 | epot = -20.9188278538863 | etot = -13.28253750014 -179000 ekin = 4.60569122910559 | erot = 3.10997891303161 | epot = -20.9982076425525 | etot = -13.2825375004153 -180000 ekin = 4.68248742105205 | erot = 3.10587534040976 | epot = -21.0709002621995 | etot = -13.2825375007377 -181000 ekin = 4.74885008880769 | erot = 3.10016969122633 | epot = -21.1315572810546 | etot = -13.2825375010206 -182000 ekin = 4.80252004240904 | erot = 3.09010778323153 | epot = -21.1751653268271 | etot = -13.2825375011865 -183000 ekin = 4.84185836209392 | erot = 3.07355401450656 | epot = -21.1979498780501 | etot = -13.2825375014496 -184000 ekin = 4.86305938218274 | erot = 3.04972947015758 | epot = -21.1953263537857 | etot = -13.2825375014454 -185000 ekin = 4.86484048379853 | erot = 3.01830532387125 | epot = -21.165683308955 | etot = -13.2825375012852 -186000 ekin = 4.84781115921877 | erot = 2.97987576045986 | epot = -21.1102244206817 | etot = -13.2825375010031 -187000 ekin = 4.8135776433552 | erot = 2.93597501879465 | epot = -21.032090162799 | etot = -13.2825375006491 -188000 ekin = 4.76439584097176 | erot = 2.8887503176203 | epot = -20.9356836588659 | etot = -13.2825375002739 -189000 ekin = 4.7028202134345 | erot = 2.84056846871295 | epot = -20.8259261820664 | etot = -13.282537499919 -190000 ekin = 4.63141632940872 | erot = 2.79367442377689 | epot = -20.7076282527969 | etot = -13.2825374996113 -191000 ekin = 4.55257205219687 | erot = 2.74995133907398 | epot = -20.5850608906317 | etot = -13.2825374993609 -192000 ekin = 4.46841445137449 | erot = 2.7108083514329 | epot = -20.4617603019722 | etot = -13.2825374991648 -193000 ekin = 4.38080987485702 | erot = 2.67717312167301 | epot = -20.3405204955445 | etot = -13.2825374990145 -194000 ekin = 4.29140314493158 | erot = 2.64952891334607 | epot = -20.2234695571822 | etot = -13.2825374989045 -195000 ekin = 4.20164846020147 | erot = 2.62793199519283 | epot = -20.1121179542319 | etot = -13.2825374988376 -196000 ekin = 4.112799736886 | erot = 2.6119729730638 | epot = -20.0073102087726 | etot = -13.2825374988228 -197000 ekin = 4.0258589719236 | erot = 2.60069607327732 | epot = -19.9090925440707 | etot = -13.2825374988698 -198000 ekin = 3.94151021740635 | erot = 2.59254113732139 | epot = -19.8165888537063 | etot = -13.2825374989786 -199000 ekin = 3.86008920571504 | erot = 2.58539978552083 | epot = -19.728026490366 | etot = -13.2825374991301 -200000 ekin = 3.78163650515412 | erot = 2.57685633277384 | epot = -19.6410303372136 | etot = -13.2825374992857 -201000 ekin = 3.70604145366868 | erot = 2.56461316993842 | epot = -19.5531921230031 | etot = -13.282537499396 -202000 ekin = 3.63323784111708 | erot = 2.54700321074533 | epot = -19.4627785512819 | etot = -13.2825374994195 -203000 ekin = 3.56337600429933 | erot = 2.52342549129417 | epot = -19.3693389949301 | etot = -13.2825374993366 -204000 ekin = 3.49690618989364 | erot = 2.49455276327499 | epot = -19.2739964523245 | etot = -13.2825374991559 -205000 ekin = 3.43455338767261 | erot = 2.46224574346265 | epot = -19.1793366300441 | etot = -13.2825374989088 -206000 ekin = 3.37721205721374 | erot = 2.42921548153353 | epot = -19.0889650373857 | etot = -13.2825374986384 -207000 ekin = 3.32580575275754 | erot = 2.39854397251178 | epot = -19.0068872236571 | etot = -13.2825374983878 -208000 ekin = 3.28114891016496 | erot = 2.37318814654829 | epot = -18.9368745549054 | etot = -13.2825374981921 -209000 ekin = 3.24383236356932 | erot = 2.35556506548921 | epot = -18.8819349271337 | etot = -13.2825374980752 -210000 ekin = 3.21413821976281 | erot = 2.34727297364745 | epot = -18.8439486914582 | etot = -13.282537498048 -211000 ekin = 3.19199204395966 | erot = 2.34895966766644 | epot = -18.823489209736 | etot = -13.2825374981099 -212000 ekin = 3.17695628121177 | erot = 2.360321472034 | epot = -18.819815251497 | etot = -13.2825374982512 -213000 ekin = 3.16826455951518 | erot = 2.38020171954861 | epot = -18.8310037775187 | etot = -13.2825374984549 -214000 ekin = 3.16489343854634 | erot = 2.4067605217501 | epot = -18.8541914589957 | etot = -13.2825374986993 -215000 ekin = 3.16566474352153 | erot = 2.4376973804056 | epot = -18.8858996228856 | etot = -13.2825374989585 -216000 ekin = 3.16936807503256 | erot = 2.47051711068081 | epot = -18.9224226849174 | etot = -13.282537499204 -217000 ekin = 3.16266988026838 | erot = 2.47868467134127 | epot = -18.9238920507831 | etot = -13.2825374991734 -218000 ekin = 3.17835235865319 | erot = 2.45704329444878 | epot = -18.9179331413792 | etot = -13.2825374882772 -219000 ekin = 3.26524817202019 | erot = 2.48120766962855 | epot = -19.0289933444494 | etot = -13.2825375028007 -220000 ekin = 3.31083663795614 | erot = 2.50602061547625 | epot = -19.0993947418608 | etot = -13.2825374884285 -221000 ekin = 3.33748530919716 | erot = 2.52276996124467 | epot = -19.1427927588607 | etot = -13.2825374884189 -222000 ekin = 3.36243211589499 | erot = 2.53668587910066 | epot = -19.181655483376 | etot = -13.2825374883803 -223000 ekin = 3.38541896904217 | erot = 2.54888617169842 | epot = -19.2168426290796 | etot = -13.282537488339 -224000 ekin = 3.40625812507986 | erot = 2.56049920868626 | epot = -19.2492948220809 | etot = -13.2825374883148 -225000 ekin = 3.42484722909618 | erot = 2.57234499865719 | epot = -19.2797297160695 | etot = -13.2825374883162 -226000 ekin = 3.44121067431411 | erot = 2.58472036633686 | epot = -19.3084685289968 | etot = -13.2825374883458 -227000 ekin = 3.45552721377379 | erot = 2.59730386680743 | epot = -19.3353685689834 | etot = -13.2825374884022 -228000 ekin = 3.46810974282139 | erot = 2.6091693120744 | epot = -19.3598165433777 | etot = -13.2825374884819 -229000 ekin = 3.4793267631311 | erot = 2.61888809507087 | epot = -19.3807523467836 | etot = -13.2825374885816 -230000 ekin = 3.48948003513645 | erot = 2.62469570471749 | epot = -19.3967132285507 | etot = -13.2825374886968 -231000 ekin = 3.49867242979377 | erot = 2.62469374220078 | epot = -19.4059036608153 | etot = -13.2825374888207 -232000 ekin = 3.50671171842654 | erot = 2.6170613032781 | epot = -19.4063105106474 | etot = -13.2825374889427 -233000 ekin = 3.51309701132125 | erot = 2.60026316425572 | epot = -19.395897664621 | etot = -13.2825374890441 -234000 ekin = 3.51712117494327 | erot = 2.5732608561 | epot = -19.3729195201406 | etot = -13.2825374890973 -235000 ekin = 3.51809173982137 | erot = 2.53573892922866 | epot = -19.3363681581185 | etot = -13.2825374890685 -236000 ekin = 3.51562949139304 | erot = 2.48833922691111 | epot = -19.2865062072295 | etot = -13.2825374889254 -237000 ekin = 3.50996386129235 | erot = 2.43285732073676 | epot = -19.2253586706787 | etot = -13.2825374886496 -238000 ekin = 3.50212794781253 | erot = 2.37232394343562 | epot = -19.1569893794952 | etot = -13.2825374882471 -239000 ekin = 3.49397580570111 | erot = 2.31089750062538 | epot = -19.0874107940787 | etot = -13.2825374877522 -240000 ekin = 3.48799489984455 | erot = 2.2535377170645 | epot = -19.0240701041318 | etot = -13.2825374872227 -241000 ekin = 3.4869474415209 | erot = 2.2054938684223 | epot = -18.9749787966723 | etot = -13.2825374867291 -242000 ekin = 3.49341769740518 | erot = 2.1716922310321 | epot = -18.9476474147781 | etot = -13.2825374863409 -243000 ekin = 3.50935803683834 | erot = 2.15612557817114 | epot = -18.9480211011257 | etot = -13.2825374861162 -244000 ekin = 3.53571412218956 | erot = 2.16133426987289 | epot = -18.979585878157 | etot = -13.2825374860946 -245000 ekin = 3.57218201231806 | erot = 2.18803987534361 | epot = -19.0427593739549 | etot = -13.2825374862933 -246000 ekin = 3.61712090977309 | erot = 2.23496626996945 | epot = -19.134624666449 | etot = -13.2825374867064 -247000 ekin = 3.66762313707197 | erot = 2.29886938892499 | epot = -19.2490300133012 | etot = -13.2825374873042 -248000 ekin = 3.7197330409766 | erot = 2.3747925366233 | epot = -19.377063065633 | etot = -13.2825374880331 -249000 ekin = 3.7687988475912 | erot = 2.45655776432188 | epot = -19.5078941007305 | etot = -13.2825374888175 -250000 ekin = 3.80993596354031 | erot = 2.53748030029899 | epot = -19.6299537534039 | etot = -13.2825374895646 -251000 ekin = 3.83856187827056 | erot = 2.61124537605178 | epot = -19.7323447445001 | etot = -13.2825374901778 -252000 ekin = 3.85094160348732 | erot = 2.67282602420842 | epot = -19.8063051182675 | etot = -13.2825374905717 -253000 ekin = 3.84466267221376 | erot = 2.71927370140095 | epot = -19.8464738643054 | etot = -13.2825374906907 -254000 ekin = 3.81895334833665 | erot = 2.75020964906229 | epot = -19.8517004879202 | etot = -13.2825374905212 -255000 ekin = 3.77477712370614 | erot = 2.76789565653814 | epot = -19.8252102703408 | etot = -13.2825374900966 -256000 ekin = 3.71467746908406 | erot = 2.77685421459328 | epot = -19.7740691731677 | etot = -13.2825374894904 -257000 ekin = 3.64239785971379 | erot = 2.78310854270386 | epot = -19.7080438912194 | etot = -13.2825374888018 -258000 ekin = 3.56234912666851 | erot = 2.79319020432263 | epot = -19.6380768191282 | etot = -13.2825374881371 -259000 ekin = 3.47902170398396 | erot = 2.81309489223268 | epot = -19.5746540838083 | etot = -13.2825374875917 -260000 ekin = 3.39644765746004 | erot = 2.84735592157315 | epot = -19.5263410662695 | etot = -13.2825374872363 -261000 ekin = 3.31779785755485 | erot = 2.89836390677654 | epot = -19.4986992514401 | etot = -13.2825374871087 -262000 ekin = 3.24516405277549 | erot = 2.96601202360082 | epot = -19.493713563585 | etot = -13.2825374872087 -263000 ekin = 3.17954694530476 | erot = 3.04771661067519 | epot = -19.509801043485 | etot = -13.2825374875051 -264000 ekin = 3.12100159498054 | erot = 3.13875568824872 | epot = -19.5422947711677 | etot = -13.2825374879384 -265000 ekin = 3.068909969511 | erot = 3.23291804297596 | epot = -19.5843655009193 | etot = -13.2825374884324 -266000 ekin = 3.02230555156861 | erot = 3.32335252530508 | epot = -19.6281955657834 | etot = -13.2825374889098 -267000 ekin = 2.98016989218859 | erot = 3.40345614747457 | epot = -19.6661635289715 | etot = -13.2825374893083 -268000 ekin = 2.94163501488609 | erot = 3.46763177350625 | epot = -19.6918042779853 | etot = -13.282537489593 -269000 ekin = 2.90604069318514 | erot = 3.51175626238839 | epot = -19.7003344453578 | etot = -13.2825374897842 -270000 ekin = 2.87284037255906 | erot = 3.53329819601916 | epot = -19.6886760584274 | etot = -13.2825374898492 -271000 ekin = 2.84156688817829 | erot = 3.53141495904851 | epot = -19.6555193370576 | etot = -13.2825374898308 -272000 ekin = 2.81169493920539 | erot = 3.50673144119823 | epot = -19.6009638701441 | etot = -13.2825374897405 -273000 ekin = 2.78262532285011 | erot = 3.46115906465197 | epot = -19.5263218770821 | etot = -13.28253748958 -274000 ekin = 2.7538098130557 | erot = 3.39781487150794 | epot = -19.4341621738894 | etot = -13.2825374893258 -275000 ekin = 2.72497357924299 | erot = 3.32097131772016 | epot = -19.3284823859418 | etot = -13.2825374889787 -276000 ekin = 2.69631002934824 | erot = 3.23585259467473 | epot = -19.2147001125792 | etot = -13.2825374885562 -277000 ekin = 2.66855210196767 | erot = 3.14826501869249 | epot = -19.0993546087625 | etot = -13.2825374881024 -278000 ekin = 2.64286719085242 | erot = 3.06403640806158 | epot = -18.9894410865919 | etot = -13.2825374876779 -279000 ekin = 2.6206102822317 | erot = 2.98836162249344 | epot = -18.8915093920683 | etot = -13.2825374873432 -280000 ekin = 2.60303022005365 | erot = 2.92520891289703 | epot = -18.810776620091 | etot = -13.2825374871403 -281000 ekin = 2.59103448458094 | erot = 2.87693253510625 | epot = -18.7505045067693 | etot = -13.2825374870821 -282000 ekin = 2.58508390620569 | erot = 2.84417540765416 | epot = -18.7117968010114 | etot = -13.2825374871516 -283000 ekin = 2.58523135936705 | erot = 2.82606103956356 | epot = -18.6938298862415 | etot = -13.2825374873109 -284000 ekin = 2.59126091870015 | erot = 2.82059473157549 | epot = -18.6943931377914 | etot = -13.2825374875157 -285000 ekin = 2.6028463107778 | erot = 2.82514472713204 | epot = -18.7105285256397 | etot = -13.2825374877299 -286000 ekin = 2.61964775973889 | erot = 2.83687342635821 | epot = -18.7390586740322 | etot = -13.2825374879351 -287000 ekin = 2.64167894317198 | erot = 2.8528506609398 | epot = -18.777067092287 | etot = -13.2825374881753 -288000 ekin = 2.6687167813722 | erot = 2.87022930110005 | epot = -18.8214835708729 | etot = -13.2825374884007 -289000 ekin = 2.69931643718217 | erot = 2.88698660758031 | epot = -18.8688405333603 | etot = -13.2825374885979 -290000 ekin = 2.73194963658564 | erot = 2.90163654912848 | epot = -18.91612367448 | etot = -13.2825374887658 -291000 ekin = 2.76502957907501 | erot = 2.91324911168725 | epot = -18.9608161796579 | etot = -13.2825374888956 -292000 ekin = 2.79700561900648 | erot = 2.92149576190988 | epot = -19.0010388698883 | etot = -13.282537488972 -293000 ekin = 2.82654239554718 | erot = 2.92669002283955 | epot = -19.0357699073658 | etot = -13.2825374889791 -294000 ekin = 2.85272969462388 | erot = 2.92951972788893 | epot = -19.0647869114596 | etot = -13.2825374889468 -295000 ekin = 2.87508597590098 | erot = 2.9311082644765 | epot = -19.0887317291891 | etot = -13.2825374888116 -296000 ekin = 2.89378047526675 | erot = 2.93349300132876 | epot = -19.1098109651873 | etot = -13.2825374885917 -297000 ekin = 2.90976516784938 | erot = 2.93912517174385 | epot = -19.1314278279134 | etot = -13.2825374883201 -298000 ekin = 2.92469477926692 | erot = 2.95047845944716 | epot = -19.1577107267524 | etot = -13.2825374880383 -299000 ekin = 2.94065805823336 | erot = 2.96967690612592 | epot = -19.1928724521541 | etot = -13.2825374877948 -300000 ekin = 2.95980003469262 | erot = 2.99812642992008 | epot = -19.2404639522493 | etot = -13.2825374876367 -301000 ekin = 2.98391272977048 | erot = 3.03621252497702 | epot = -19.302662742346 | etot = -13.2825374875985 -302000 ekin = 3.01408971368422 | erot = 3.08312901018064 | epot = -19.3797562115572 | etot = -13.2825374876923 -303000 ekin = 3.05053302665408 | erot = 3.13689255668996 | epot = -19.4699630712472 | etot = -13.2825374879032 -304000 ekin = 3.08584972584671 | erot = 3.19556015974062 | epot = -19.5639473752475 | etot = -13.2825374896602 -305000 ekin = 3.11890909070302 | erot = 3.26281224727061 | epot = -19.6642588266132 | etot = -13.2825374886396 -306000 ekin = 3.16699270587545 | erot = 3.33070506272287 | epot = -19.7802352601681 | etot = -13.2825374915697 -307000 ekin = 3.22023032257278 | erot = 3.3799777181515 | epot = -19.8827455298064 | etot = -13.2825374890821 -308000 ekin = 3.27268739663165 | erot = 3.41969099128438 | epot = -19.9749158771467 | etot = -13.2825374892307 -309000 ekin = 3.32280425481028 | erot = 3.44976402097079 | epot = -20.0551057651176 | etot = -13.2825374893365 -310000 ekin = 3.36903652740728 | erot = 3.46970323071463 | epot = -20.1212772475588 | etot = -13.2825374894369 -311000 ekin = 3.40972253534196 | erot = 3.47940229944893 | epot = -20.1716623243582 | etot = -13.2825374895673 -312000 ekin = 3.44308129108907 | erot = 3.47898447382754 | epot = -20.204603254423 | etot = -13.2825374895064 -313000 ekin = 3.46879202758663 | erot = 3.47087869840748 | epot = -20.2222082156487 | etot = -13.2825374896546 -314000 ekin = 3.48565385463278 | erot = 3.45582059749242 | epot = -20.2240119419355 | etot = -13.2825374898103 -315000 ekin = 3.4921631329082 | erot = 3.43373104094955 | epot = -20.2084316637809 | etot = -13.2825374899231 -316000 ekin = 3.48736213303232 | erot = 3.40482567255629 | epot = -20.1747252955269 | etot = -13.2825374899383 -317000 ekin = 3.46994132507374 | erot = 3.36841330847356 | epot = -20.1208921250387 | etot = -13.2825374914914 -318000 ekin = 3.43614022048189 | erot = 3.32066657788102 | epot = -20.0393442896713 | etot = -13.2825374913084 -319000 ekin = 3.38694293952315 | erot = 3.2636491069797 | epot = -19.9331295374394 | etot = -13.2825374909366 -320000 ekin = 3.32506744212965 | erot = 3.20113650606275 | epot = -19.8087414386365 | etot = -13.2825374904441 -321000 ekin = 3.25415482891539 | erot = 3.13766117542953 | epot = -19.6743534942655 | etot = -13.2825374899206 -322000 ekin = 3.17813669787398 | erot = 3.07780020747378 | epot = -19.5384743947986 | etot = -13.2825374894508 -323000 ekin = 3.10066688252112 | erot = 3.02549088180775 | epot = -19.4086952534164 | etot = -13.2825374890875 -324000 ekin = 3.02479637479555 | erot = 2.9835512249436 | epot = -19.2908850885836 | etot = -13.2825374888444 -325000 ekin = 2.95294332411579 | erot = 2.95347420684863 | epot = -19.1889550196703 | etot = -13.2825374887059 -326000 ekin = 2.88706743998012 | erot = 2.93544936652532 | epot = -19.1050542951527 | etot = -13.2825374886473 -327000 ekin = 2.82887581625042 | erot = 2.92851219862423 | epot = -19.0399255035249 | etot = -13.2825374886502 -328000 ekin = 2.7799083006856 | erot = 2.93074772300673 | epot = -18.9931935123989 | etot = -13.2825374887065 -329000 ekin = 2.74145002280429 | erot = 2.93954016638564 | epot = -18.9635276780016 | etot = -13.2825374888116 -330000 ekin = 2.71432845550724 | erot = 2.95189909643594 | epot = -18.9487650408976 | etot = -13.2825374889545 -331000 ekin = 2.69870867088015 | erot = 2.96486608415783 | epot = -18.9461122441539 | etot = -13.2825374891159 -332000 ekin = 2.69398517733071 | erot = 2.9759351218084 | epot = -18.9524577884139 | etot = -13.2825374892748 -333000 ekin = 2.69881348537833 | erot = 2.98337443171614 | epot = -18.9647254065077 | etot = -13.2825374894133 -334000 ekin = 2.71127609678656 | erot = 2.98637176000363 | epot = -18.9801853463082 | etot = -13.282537489518 -335000 ekin = 2.72916096430101 | erot = 2.98501165510017 | epot = -18.9967101089767 | etot = -13.2825374895756 -336000 ekin = 2.75032164400955 | erot = 2.98016551096549 | epot = -19.0130246445444 | etot = -13.2825374895694 -337000 ekin = 2.77304615866171 | erot = 2.97336445321275 | epot = -19.0289481013653 | etot = -13.2825374894909 -338000 ekin = 2.79631213711555 | erot = 2.96664518651948 | epot = -19.0454948129873 | etot = -13.2825374893522 -339000 ekin = 2.8198251309544 | erot = 2.96230352229863 | epot = -19.0646661424453 | etot = -13.2825374891923 -340000 ekin = 2.84381599358249 | erot = 2.96250923740561 | epot = -19.0888627200583 | etot = -13.2825374890702 -341000 ekin = 2.86861716322249 | erot = 2.96879944354184 | epot = -19.1199540958278 | etot = -13.2825374890635 -342000 ekin = 2.8942330530754 | erot = 2.98159830919509 | epot = -19.1583688514537 | etot = -13.2825374891832 -343000 ekin = 2.92230469127443 | erot = 3.00151195978065 | epot = -19.2063541396099 | etot = -13.2825374885548 -344000 ekin = 2.95328542678957 | erot = 3.02739469587516 | epot = -19.2632176118817 | etot = -13.282537489217 -345000 ekin = 2.98288076792584 | erot = 3.05397730230856 | epot = -19.3193955601209 | etot = -13.2825374898865 -346000 ekin = 3.0068362280629 | erot = 3.07579634903275 | epot = -19.3651700675335 | etot = -13.2825374904379 -347000 ekin = 3.021682039197 | erot = 3.0883226978178 | epot = -19.3925422277954 | etot = -13.2825374907806 -348000 ekin = 3.02528371459214 | erot = 3.08873432783574 | epot = -19.3965555333152 | etot = -13.2825374908873 -349000 ekin = 3.01708434471769 | erot = 3.07610751269362 | epot = -19.3757293482008 | etot = -13.2825374907895 -350000 ekin = 2.99803087494402 | erot = 3.05108999688533 | epot = -19.3316583623752 | etot = -13.2825374905459 -351000 ekin = 2.97033325354314 | erot = 3.01539362128504 | epot = -19.268264365027 | etot = -13.2825374901988 -352000 ekin = 2.93755453890544 | erot = 2.97175102427381 | epot = -19.1918430529999 | etot = -13.2825374898207 -353000 ekin = 2.90330530001813 | erot = 2.92291261114237 | epot = -19.1087554005693 | etot = -13.2825374894088 -354000 ekin = 2.87126755833568 | erot = 2.87170321125813 | epot = -19.0255082585641 | etot = -13.2825374889703 -355000 ekin = 2.84520639660643 | erot = 2.82119115452776 | epot = -18.948935039652 | etot = -13.2825374885178 -356000 ekin = 2.8287863971603 | erot = 2.7746321329023 | epot = -18.8859560181437 | etot = -13.2825374880811 -357000 ekin = 2.82589501110754 | erot = 2.73507904234615 | epot = -18.8435115424282 | etot = -13.2825374889745 -358000 ekin = 2.83567543256197 | erot = 2.6999034357179 | epot = -18.8181163574566 | etot = -13.2825374891768 -359000 ekin = 2.85413863003174 | erot = 2.66477535390921 | epot = -18.8014514734662 | etot = -13.2825374895252 -360000 ekin = 2.87797108635824 | erot = 2.62716069413401 | epot = -18.7876692705271 | etot = -13.2825374900349 -361000 ekin = 2.90295419334403 | erot = 2.58324525246715 | epot = -18.7687369364404 | etot = -13.2825374906292 -362000 ekin = 2.92446718933308 | erot = 2.52862237257544 | epot = -18.7356270530351 | etot = -13.2825374911266 -363000 ekin = 2.93848759933348 | erot = 2.45989164640849 | epot = -18.680916737042 | etot = -13.2825374913 -364000 ekin = 2.94271150164586 | erot = 2.37661313123214 | epot = -18.6018621239955 | etot = -13.2825374911175 -365000 ekin = 2.93600170081438 | erot = 2.28250131433965 | epot = -18.5010405056253 | etot = -13.2825374904713 -366000 ekin = 2.91934189957478 | erot = 2.18525996401368 | epot = -18.3871393531652 | etot = -13.2825374895768 -367000 ekin = 2.89548895825519 | erot = 2.0946888564492 | epot = -18.2727153033882 | etot = -13.2825374886839 -368000 ekin = 2.86763306547926 | erot = 2.02026878405327 | epot = -18.1704393375192 | etot = -13.2825374879867 -369000 ekin = 2.83845106986046 | erot = 1.96931673436804 | epot = -18.0903052917965 | etot = -13.282537487568 -370000 ekin = 2.80963551309284 | erot = 1.94618455936313 | epot = -18.0383575598705 | etot = -13.2825374874145 -371000 ekin = 2.78188668089849 | erot = 1.95235490032645 | epot = -18.0167790686888 | etot = -13.2825374874639 -372000 ekin = 2.75518266190993 | erot = 1.98699478725745 | epot = -18.0247149368147 | etot = -13.2825374876473 -373000 ekin = 2.7291288052834 | erot = 2.04757125854604 | epot = -18.0592375517431 | etot = -13.2825374879136 -374000 ekin = 2.7032481730965 | erot = 2.13030562163268 | epot = -18.1160912829679 | etot = -13.2825374882387 -375000 ekin = 2.67714701016873 | erot = 2.23039820126271 | epot = -18.1900827000525 | etot = -13.282537488621 -376000 ekin = 2.65054772278943 | erot = 2.34206662745006 | epot = -18.2751518393106 | etot = -13.2825374890711 -377000 ekin = 2.62322866602789 | erot = 2.45852983339147 | epot = -18.3642959890092 | etot = -13.2825374895898 -378000 ekin = 2.59495135704074 | erot = 2.57214449993232 | epot = -18.4496333471184 | etot = -13.2825374901453 -379000 ekin = 2.56546707826881 | erot = 2.67491697597423 | epot = -18.522921544903 | etot = -13.2825374906599 -380000 ekin = 2.53466143096452 | erot = 2.75950320018323 | epot = -18.5767021221686 | etot = -13.2825374910209 -381000 ekin = 2.50280930121905 | erot = 2.82054519918234 | epot = -18.605891991525 | etot = -13.2825374911236 -382000 ekin = 2.47081272773286 | erot = 2.85587907290837 | epot = -18.6092292915673 | etot = -13.2825374909261 -383000 ekin = 2.44026108011578 | erot = 2.86702983653801 | epot = -18.5898284071325 | etot = -13.2825374904788 -384000 ekin = 2.41324034479873 | erot = 2.85867137365971 | epot = -18.5544492083626 | etot = -13.2825374899041 -385000 ekin = 2.3919736779495 | erot = 2.83724859058569 | epot = -18.5117597578745 | etot = -13.2825374893393 -386000 ekin = 2.37848037079693 | erot = 2.80936838549168 | epot = -18.4703862451677 | etot = -13.2825374888791 -387000 ekin = 2.37440773877138 | erot = 2.78057799551461 | epot = -18.4375232228406 | etot = -13.2825374885547 -388000 ekin = 2.38106033998944 | erot = 2.75482980994152 | epot = -18.4184276382777 | etot = -13.2825374883468 -389000 ekin = 2.3995269472836 | erot = 2.73455852133737 | epot = -18.4166229568386 | etot = -13.2825374882176 -390000 ekin = 2.43075796801538 | erot = 2.72108399953604 | epot = -18.4343794556925 | etot = -13.2825374881411 -391000 ekin = 2.47547758104125 | erot = 2.71503282252802 | epot = -18.4730478916894 | etot = -13.2825374881201 -392000 ekin = 2.53389941336301 | erot = 2.71657607916961 | epot = -18.5330129807166 | etot = -13.282537488184 -393000 ekin = 2.60531467139514 | erot = 2.72543162367145 | epot = -18.6132837834377 | etot = -13.2825374883712 -394000 ekin = 2.68770614221053 | erot = 2.74072420161599 | epot = -18.710967832529 | etot = -13.2825374887024 -395000 ekin = 2.77757589910946 | erot = 2.76089277951269 | epot = -18.821006167779 | etot = -13.2825374891568 -396000 ekin = 2.87012638573289 | erot = 2.78383015196004 | epot = -18.9364940273591 | etot = -13.2825374896661 -397000 ekin = 2.95979968456986 | erot = 2.80730760068458 | epot = -19.0496447753932 | etot = -13.2825374901387 -398000 ekin = 3.04101675292502 | erot = 2.82953067572591 | epot = -19.1530849191498 | etot = -13.2825374904989 -399000 ekin = 3.10335323687934 | erot = 2.84223393462917 | epot = -19.2281247208206 | etot = -13.2825375493121 -400000 ekin = 3.10435999781796 | erot = 2.68059016642954 | epot = -19.0674876235022 | etot = -13.2825374592547 -401000 ekin = 3.39309095570315 | erot = 2.63997900103007 | epot = -19.3156074940371 | etot = -13.2825375373039 -402000 ekin = 3.44106634979645 | erot = 2.659790716706 | epot = -19.3833945765517 | etot = -13.2825375100493 -403000 ekin = 3.43207406397009 | erot = 2.67998452069831 | epot = -19.394596094653 | etot = -13.2825375099846 -404000 ekin = 3.40426891789311 | erot = 2.70237957195789 | epot = -19.3891859997632 | etot = -13.2825375099122 -405000 ekin = 3.3593347341666 | erot = 2.72607645467142 | epot = -19.367948698657 | etot = -13.282537509819 -406000 ekin = 3.29966540905146 | erot = 2.74995079993995 | epot = -19.3321537186901 | etot = -13.2825375096987 -407000 ekin = 3.2282311798008 | erot = 2.77286165525633 | epot = -19.2836303446157 | etot = -13.2825375095586 -408000 ekin = 3.1483591073718 | erot = 2.79373949027867 | epot = -19.2246361070933 | etot = -13.2825375094428 -409000 ekin = 3.06351542881959 | erot = 2.81131469884056 | epot = -19.1573676369638 | etot = -13.2825375093037 -410000 ekin = 2.97699949579686 | erot = 2.82462679197841 | epot = -19.0841637969767 | etot = -13.2825375092014 -411000 ekin = 2.89165449989684 | erot = 2.83289882075493 | epot = -19.0070908297837 | etot = -13.2825375091319 -412000 ekin = 2.80978906687504 | erot = 2.83549592230531 | epot = -18.9278224982521 | etot = -13.2825375090718 -413000 ekin = 2.73325536965585 | erot = 2.83215388787228 | epot = -18.8479467665131 | etot = -13.282537508985 -414000 ekin = 2.66364879696115 | erot = 2.82325639291671 | epot = -18.7694426987162 | etot = -13.2825375088383 -415000 ekin = 2.60253860597198 | erot = 2.81004531899789 | epot = -18.6951214335864 | etot = -13.2825375086165 -416000 ekin = 2.55161661471215 | erot = 2.7946463118532 | epot = -18.6288004349012 | etot = -13.2825375083358 -417000 ekin = 2.51265407611577 | erot = 2.77984605489432 | epot = -18.5750376413434 | etot = -13.2825375103333 -418000 ekin = 2.47334604007925 | erot = 2.77799997552572 | epot = -18.5338835235875 | etot = -13.2825375079825 -419000 ekin = 2.44559608969893 | erot = 2.79655231012718 | epot = -18.5246859081463 | etot = -13.2825375083202 -420000 ekin = 2.44884495813904 | erot = 2.81276776866598 | epot = -18.5441502345702 | etot = -13.2825375077651 -421000 ekin = 2.47134322854002 | erot = 2.82756585669941 | epot = -18.5814465933144 | etot = -13.2825375080749 -422000 ekin = 2.50522487694504 | erot = 2.84806830842347 | epot = -18.6358306938984 | etot = -13.2825375085299 -423000 ekin = 2.54673540365736 | erot = 2.87162843047175 | epot = -18.7009013431671 | etot = -13.282537509038 -424000 ekin = 2.5915545267989 | erot = 2.89540834353031 | epot = -18.7695003798181 | etot = -13.2825375094888 -425000 ekin = 2.63549518712503 | erot = 2.9172494646209 | epot = -18.8352821615391 | etot = -13.2825375097932 -426000 ekin = 2.67515430284032 | erot = 2.93632167691171 | epot = -18.8940134896611 | etot = -13.2825375099091 -427000 ekin = 2.70835356711895 | erot = 2.95332774897864 | epot = -18.9442188259411 | etot = -13.2825375098435 -428000 ekin = 2.73429370857904 | erot = 2.97029523905205 | epot = -18.9871264572657 | etot = -13.2825375096346 -429000 ekin = 2.75344687778548 | erot = 2.99015713231241 | epot = -19.026141519429 | etot = -13.2825375093311 -430000 ekin = 2.76726512076715 | erot = 3.01631311484004 | epot = -19.0661157445923 | etot = -13.2825375089851 -431000 ekin = 2.77776520584482 | erot = 3.05220345439827 | epot = -19.1125061689064 | etot = -13.2825375086633 -432000 ekin = 2.78700254672782 | erot = 3.10077153004471 | epot = -19.1703115852294 | etot = -13.2825375084569 -433000 ekin = 2.79644099946406 | erot = 3.16368547122764 | epot = -19.2426639791689 | etot = -13.2825375084772 -434000 ekin = 2.8062952810192 | erot = 3.24036053939458 | epot = -19.3291933292362 | etot = -13.2825375088224 -435000 ekin = 2.81503854863169 | erot = 3.32707633256549 | epot = -19.4246523907207 | etot = -13.2825375095236 -436000 ekin = 2.81936003428183 | erot = 3.41666372807462 | epot = -19.5185612728498 | etot = -13.2825375104934 -437000 ekin = 2.81480689571151 | erot = 3.49920681099962 | epot = -19.5965512182294 | etot = -13.2825375115182 -438000 ekin = 2.79709037800121 | erot = 3.56380823492809 | epot = -19.643436125261 | etot = -13.2825375123317 -439000 ekin = 2.76357573484572 | erot = 3.60097663047473 | epot = -19.6470898780363 | etot = -13.2825375127159 -440000 ekin = 2.71419714341371 | erot = 3.6047593537822 | epot = -19.6014940098261 | etot = -13.2825375126302 -441000 ekin = 2.65147586146338 | erot = 3.57350682801194 | epot = -19.5075202016436 | etot = -13.2825375121683 -442000 ekin = 2.57978868207942 | erot = 3.50949061111828 | epot = -19.3718168046656 | etot = -13.2825375114679 -443000 ekin = 2.50456558754104 | erot = 3.4178674196423 | epot = -19.2049705178168 | etot = -13.2825375106335 -444000 ekin = 2.43185299049922 | erot = 3.30558723792078 | epot = -19.0199777381447 | etot = -13.2825375097247 -445000 ekin = 2.36817510309063 | erot = 3.18052048207573 | epot = -18.8312330939526 | etot = -13.2825375087862 -446000 ekin = 2.32036350430527 | erot = 3.05081891044131 | epot = -18.6537199226123 | etot = -13.2825375078657 -447000 ekin = 2.29507009387958 | erot = 2.92434156859069 | epot = -18.5019491695481 | etot = -13.2825375070778 -448000 ekin = 2.29792306265903 | erot = 2.80795199471116 | epot = -18.3884125638822 | etot = -13.282537506512 -449000 ekin = 2.33256968728525 | erot = 2.7069587718453 | epot = -18.3220659653954 | etot = -13.2825375062648 -450000 ekin = 2.39980570006764 | erot = 2.6245346844449 | epot = -18.3068778909135 | etot = -13.282537506401 -451000 ekin = 2.49706752601175 | erot = 2.56128240620743 | epot = -18.3408874391531 | etot = -13.2825375069339 -452000 ekin = 2.61842576959501 | erot = 2.51510244034445 | epot = -18.4160657177213 | etot = -13.2825375077819 -453000 ekin = 2.75505822099958 | erot = 2.48156991528656 | epot = -18.5191656452411 | etot = -13.2825375089549 -454000 ekin = 2.89583245290297 | erot = 2.45420794646339 | epot = -18.6325779096657 | etot = -13.2825375102994 -455000 ekin = 3.02803920576056 | erot = 2.42568753016163 | epot = -18.736264247583 | etot = -13.2825375116608 -456000 ekin = 3.13847091959985 | erot = 2.38932191986942 | epot = -18.8103303522404 | etot = -13.2825375127711 -457000 ekin = 3.21547363215232 | erot = 2.34093725374963 | epot = -18.83894839917 | etot = -13.2825375132681 -458000 ekin = 3.2519255085167 | erot = 2.28077893487382 | epot = -18.8152419562951 | etot = -13.2825375129046 -459000 ekin = 3.24761130320326 | erot = 2.21429904484092 | epot = -18.744447859815 | etot = -13.2825375117708 -460000 ekin = 3.20922400634736 | erot = 2.15086461860742 | epot = -18.6426261352081 | etot = -13.2825375102533 -461000 ekin = 3.14796311215653 | erot = 2.10092694607039 | epot = -18.5314275670048 | etot = -13.2825375087779 -462000 ekin = 3.07634336775073 | erot = 2.07329933806439 | epot = -18.4321802134279 | etot = -13.2825375076128 -463000 ekin = 3.00570913413418 | erot = 2.07367404520667 | epot = -18.3619206861977 | etot = -13.2825375068568 -464000 ekin = 2.9448582997097 | erot = 2.10431183996111 | epot = -18.331707646191 | etot = -13.2825375065202 -465000 ekin = 2.89946798284609 | erot = 2.16425406354561 | epot = -18.3462595529816 | etot = -13.2825375065899 -466000 ekin = 2.87195252749972 | erot = 2.24955307487499 | epot = -18.4040431094255 | etot = -13.2825375070508 -467000 ekin = 2.86158324930207 | erot = 2.3533892427293 | epot = -18.4975099999046 | etot = -13.2825375078732 -468000 ekin = 2.86493243611993 | erot = 2.46640127706619 | epot = -18.6138712219846 | etot = -13.2825375087985 -469000 ekin = 2.87700241085747 | erot = 2.57824581694139 | epot = -18.7377857379035 | etot = -13.2825375101046 -470000 ekin = 2.89115454215414 | erot = 2.67606199010798 | epot = -18.8497540435902 | etot = -13.2825375113281 -471000 ekin = 2.90087699699085 | erot = 2.74765202467846 | epot = -18.9310665338721 | etot = -13.2825375122028 -472000 ekin = 2.90129360656583 | erot = 2.7844228810356 | epot = -18.9682540001117 | etot = -13.2825375125102 -473000 ekin = 2.89014262487726 | erot = 2.78350866545128 | epot = -18.9561888025163 | etot = -13.2825375121877 -474000 ekin = 2.8679845551896 | erot = 2.74843722225596 | epot = -18.8989592888163 | etot = -13.2825375113708 -475000 ekin = 2.83751222123126 | erot = 2.68789202057427 | epot = -18.8079417521389 | etot = -13.2825375103333 -476000 ekin = 2.80225697256743 | erot = 2.61311305367502 | epot = -18.6979075356038 | etot = -13.2825375093613 -477000 ekin = 2.76525060538535 | erot = 2.53510543119006 | epot = -18.5828935452222 | etot = -13.2825375086468 -478000 ekin = 2.72814283271883 | erot = 2.46266477167839 | epot = -18.4733451126463 | etot = -13.282537508249 -479000 ekin = 2.69099471858041 | erot = 2.40160392945098 | epot = -18.375136156148 | etot = -13.2825375081166 -480000 ekin = 2.6526681049776 | erot = 2.35496214915731 | epot = -18.2901677623243 | etot = -13.2825375081894 -481000 ekin = 2.611442355162 | erot = 2.32364519373677 | epot = -18.2176250571627 | etot = -13.282537508264 -482000 ekin = 2.565776730153 | erot = 2.30767778316155 | epot = -18.1559920216392 | etot = -13.2825375083247 -483000 ekin = 2.51481850308162 | erot = 2.30660853349362 | epot = -18.1039645449013 | etot = -13.2825375083261 -484000 ekin = 2.45838132863017 | erot = 2.3198450068296 | epot = -18.0607638434524 | etot = -13.2825375079926 -485000 ekin = 2.37536403481855 | erot = 2.30798475223331 | epot = -17.9658863029946 | etot = -13.2825375159427 -486000 ekin = 2.31029787369058 | erot = 2.27486987654653 | epot = -17.8677052455649 | etot = -13.2825374953278 -487000 ekin = 2.35903895728042 | erot = 2.35840823831765 | epot = -17.9999847156837 | etot = -13.2825375200856 -488000 ekin = 2.35207405535098 | erot = 2.45495770508831 | epot = -18.0895692764695 | etot = -13.2825375160302 -489000 ekin = 2.32025825397052 | erot = 2.54616767539779 | epot = -18.1489634454364 | etot = -13.2825375160681 -490000 ekin = 2.29515153869984 | erot = 2.64227715696153 | epot = -18.2199662119964 | etot = -13.282537516335 -491000 ekin = 2.27724499850078 | erot = 2.73950547060331 | epot = -18.2992879857125 | etot = -13.2825375166084 -492000 ekin = 2.26670396937252 | erot = 2.83351832936053 | epot = -18.3827598156682 | etot = -13.2825375169351 -493000 ekin = 2.26314468317306 | erot = 2.91977614251813 | epot = -18.4654583429642 | etot = -13.282537517273 -494000 ekin = 2.26577113863215 | erot = 2.99399214332928 | epot = -18.5423007995401 | etot = -13.2825375175787 -495000 ekin = 2.27355094493377 | erot = 3.05259857144223 | epot = -18.6086870341908 | etot = -13.2825375178148 -496000 ekin = 2.28538641733465 | erot = 3.09313022185941 | epot = -18.661054157153 | etot = -13.282537517959 -497000 ekin = 2.3002347482521 | erot = 3.11444072103781 | epot = -18.6972129872905 | etot = -13.2825375180006 -498000 ekin = 2.31719365941364 | erot = 3.11678508297333 | epot = -18.7165162603266 | etot = -13.2825375179397 -499000 ekin = 2.33554254163157 | erot = 3.10178716717433 | epot = -18.7198672265901 | etot = -13.2825375177842 -500000 ekin = 2.31317350075609 | erot = 3.05449093052383 | epot = -18.6502019679387 | etot = -13.2825375366588 -501000 ekin = 2.31231722963358 | erot = 3.00810318070389 | epot = -18.6029579370661 | etot = -13.2825375267286 -502000 ekin = 2.38999638954889 | erot = 2.98467042895374 | epot = -18.657204342138 | etot = -13.2825375236353 -503000 ekin = 2.41312387634462 | erot = 2.93091691360098 | epot = -18.6265783132937 | etot = -13.2825375233481 -504000 ekin = 2.43600229238282 | erot = 2.88130858484448 | epot = -18.5998484003617 | etot = -13.2825375231344 -505000 ekin = 2.45757791197103 | erot = 2.84011866669662 | epot = -18.5802341017161 | etot = -13.2825375230484 -506000 ekin = 2.47627134224707 | erot = 2.81025901810999 | epot = -18.5690678834978 | etot = -13.2825375231408 -507000 ekin = 2.48985246050729 | erot = 2.79268587937519 | epot = -18.5650758633262 | etot = -13.2825375234437 -508000 ekin = 2.49542483825231 | erot = 2.78597986942009 | epot = -18.5639422316207 | etot = -13.2825375239483 -509000 ekin = 2.48963204749862 | erot = 2.78630577999958 | epot = -18.5584753520799 | etot = -13.2825375245818 -510000 ekin = 2.46917438876006 | erot = 2.78796571286371 | epot = -18.5396776268285 | etot = -13.2825375252047 -511000 ekin = 2.43159454916956 | erot = 2.78459744700141 | epot = -18.4987295218192 | etot = -13.2825375256482 -512000 ekin = 2.37609227914812 | erot = 2.7707369794783 | epot = -18.4293667844085 | etot = -13.2825375257821 -513000 ekin = 2.30402039320529 | erot = 2.74317280239451 | epot = -18.3297307211707 | etot = -13.2825375255709 -514000 ekin = 2.21884081240883 | erot = 2.70155414867794 | epot = -18.2029324861636 | etot = -13.2825375250768 -515000 ekin = 2.12561338169144 | erot = 2.64810551844221 | epot = -18.0562564245494 | etot = -13.2825375244158 -516000 ekin = 2.0302995856451 | erot = 2.5867398599196 | epot = -17.8995769692659 | etot = -13.2825375237012 -517000 ekin = 1.93914577194817 | erot = 2.52206054313542 | epot = -17.7437438380945 | etot = -13.2825375230109 -518000 ekin = 1.85826662411615 | erot = 2.45858700715108 | epot = -17.5993911536592 | etot = -13.2825375223919 -519000 ekin = 1.79333215324367 | erot = 2.40035341708211 | epot = -17.4762230921876 | etot = -13.2825375218619 -520000 ekin = 1.74929005168975 | erot = 2.35078235676691 | epot = -17.3826099298929 | etot = -13.2825375214363 -521000 ekin = 1.73007209345073 | erot = 2.31266171840817 | epot = -17.3252713329969 | etot = -13.282537521138 -522000 ekin = 1.73822781682595 | erot = 2.2881155718937 | epot = -17.3088809097143 | etot = -13.2825375209947 -523000 ekin = 1.77456624772603 | erot = 2.2785083458307 | epot = -17.3356121145903 | etot = -13.2825375210336 -524000 ekin = 1.83790458514344 | erot = 2.28429322274723 | epot = -17.4047353291616 | etot = -13.2825375212709 -525000 ekin = 1.92500868748296 | erot = 2.30484700359195 | epot = -17.5123932127819 | etot = -13.282537521707 -526000 ekin = 2.0307578025818 | erot = 2.33833465322601 | epot = -17.651629978134 | etot = -13.2825375223262 -527000 ekin = 2.14850843905356 | erot = 2.38164040104833 | epot = -17.8126863631983 | etot = -13.2825375230964 -528000 ekin = 2.27060096649051 | erot = 2.43041424715665 | epot = -17.9835527376135 | etot = -13.2825375239663 -529000 ekin = 2.38896012863249 | erot = 2.4793138751117 | epot = -18.1508115286032 | etot = -13.282537524859 -530000 ekin = 2.49576940535655 | erot = 2.52254117021849 | epot = -18.3008481012414 | etot = -13.2825375256663 -531000 ekin = 2.58420744220974 | erot = 2.55472238426385 | epot = -18.4214673527334 | etot = -13.2825375262598 -532000 ekin = 2.64918587017627 | erot = 2.57201883162556 | epot = -18.5037422283274 | etot = -13.2825375265255 -533000 ekin = 2.68793333155572 | erot = 2.57313230810709 | epot = -18.5436031660763 | etot = -13.2825375264134 -534000 ekin = 2.70021208216117 | erot = 2.55975253147949 | epot = -18.542502139612 | etot = -13.2825375259714 -535000 ekin = 2.68802701634936 | erot = 2.53615014862128 | epot = -18.5067146903044 | etot = -13.2825375253337 -536000 ekin = 2.65489019113449 | erot = 2.50801671125187 | epot = -18.445444427055 | etot = -13.2825375246686 -537000 ekin = 2.60490332065097 | erot = 2.48102333788784 | epot = -18.3684641826523 | etot = -13.2825375241135 -538000 ekin = 2.54198784537002 | erot = 2.45965628961172 | epot = -18.2841816579271 | etot = -13.2825375229454 -539000 ekin = 2.47150013366557 | erot = 2.44756195583901 | epot = -18.2015996124771 | etot = -13.2825375229725 -540000 ekin = 2.39647534126896 | erot = 2.4452543590462 | epot = -18.1242672233716 | etot = -13.2825375230564 -541000 ekin = 2.31786635168338 | erot = 2.45130088253407 | epot = -18.0517047573377 | etot = -13.2825375231202 -542000 ekin = 2.23702678132889 | erot = 2.4642388816219 | epot = -17.983803186044 | etot = -13.2825375230932 -543000 ekin = 2.15612181951174 | erot = 2.483136674149 | epot = -17.9217960165952 | etot = -13.2825375229345 -544000 ekin = 2.07836492819822 | erot = 2.50789688708103 | epot = -17.8687993379301 | etot = -13.2825375226508 -545000 ekin = 2.00794258372951 | erot = 2.53918840886296 | epot = -17.8296685148941 | etot = -13.2825375223016 -546000 ekin = 1.94957099412975 | erot = 2.578008196098 | epot = -17.8101167122069 | etot = -13.2825375219791 -547000 ekin = 1.9077624243153 | erot = 2.62501532097517 | epot = -17.8153152670783 | etot = -13.2825375217878 -548000 ekin = 1.88600984710573 | erot = 2.67988146408135 | epot = -17.8484288329841 | etot = -13.282537521797 -549000 ekin = 1.88615242689691 | erot = 2.74090375620349 | epot = -17.909593705124 | etot = -13.2825375220236 -550000 ekin = 1.90811801080135 | erot = 2.80501593005898 | epot = -17.9956714632894 | etot = -13.282537522429 -551000 ekin = 1.95008337623402 | erot = 2.86816804419082 | epot = -18.1007889433658 | etot = -13.2825375229409 -552000 ekin = 2.00893649351174 | erot = 2.92590890426342 | epot = -18.2173829212562 | etot = -13.282537523481 -553000 ekin = 2.08084803911103 | erot = 2.97396311008449 | epot = -18.3373486731828 | etot = -13.2825375239872 -554000 ekin = 2.16178844742615 | erot = 3.00865361313796 | epot = -18.4529795849852 | etot = -13.2825375244211 -555000 ekin = 2.24792031030894 | erot = 3.02713377648476 | epot = -18.5575916115531 | etot = -13.2825375247594 -556000 ekin = 2.3358895304738 | erot = 3.02749801445229 | epot = -18.6459250699077 | etot = -13.2825375249816 -557000 ekin = 2.42273135018697 | erot = 3.00799378133903 | epot = -18.7132626568713 | etot = -13.2825375253453 -558000 ekin = 2.50467530619079 | erot = 2.96457109807151 | epot = -18.7517839296409 | etot = -13.2825375253786 -559000 ekin = 2.57989829547792 | erot = 2.89795083547094 | epot = -18.7603866561117 | etot = -13.2825375251628 -560000 ekin = 2.64819333040997 | erot = 2.8115011418383 | epot = -18.7422319969952 | etot = -13.282537524747 -561000 ekin = 2.71041014716014 | erot = 2.71050571090859 | epot = -18.7034533823107 | etot = -13.282537524242 -562000 ekin = 2.76764108184349 | erot = 2.60142670481719 | epot = -18.6516053104339 | etot = -13.2825375237732 -563000 ekin = 2.82041332178183 | erot = 2.49094539995269 | epot = -18.5938962451522 | etot = -13.2825375234177 -564000 ekin = 2.86835957176528 | erot = 2.38512022706598 | epot = -18.5360173220094 | etot = -13.2825375231781 -565000 ekin = 2.9105055625117 | erot = 2.2888699309895 | epot = -18.4819130165188 | etot = -13.2825375230176 -566000 ekin = 2.9458361953691 | erot = 2.20572382108587 | epot = -18.4340975393717 | etot = -13.2825375229167 -567000 ekin = 2.97364576057443 | erot = 2.13764971279795 | epot = -18.3938329962642 | etot = -13.2825375228919 -568000 ekin = 2.99348659092395 | erot = 2.08490808290625 | epot = -18.3609321968044 | etot = -13.2825375229742 -569000 ekin = 3.00487691648673 | erot = 2.04604350391468 | epot = -18.3334579435673 | etot = -13.2825375231659 -570000 ekin = 3.00710556183365 | erot = 2.01819764938775 | epot = -18.3078407346463 | etot = -13.2825375234249 -571000 ekin = 2.99930468668979 | erot = 1.99774357915448 | epot = -18.2795857895248 | etot = -13.2825375236806 -572000 ekin = 2.98076231240025 | erot = 1.98107714031761 | epot = -18.2443769765725 | etot = -13.2825375238547 -573000 ekin = 2.95134611356941 | erot = 1.96535938854021 | epot = -18.1992430259928 | etot = -13.2825375238832 -574000 ekin = 2.91190615159568 | erot = 1.94906161388935 | epot = -18.1435052892122 | etot = -13.2825375237272 -575000 ekin = 2.86455063786228 | erot = 1.93223482555562 | epot = -18.0793229868005 | etot = -13.2825375233826 -576000 ekin = 2.81270724058511 | erot = 1.91646454101314 | epot = -18.0117093044836 | etot = -13.2825375228853 -577000 ekin = 2.76090536133269 | erot = 1.90450382048591 | epot = -17.9479467041287 | etot = -13.2825375223101 -578000 ekin = 2.71428886863997 | erot = 1.89991544414445 | epot = -17.8967418344493 | etot = -13.2825375216648 -579000 ekin = 2.67747364116322 | erot = 1.90598531717311 | epot = -17.8659964796474 | etot = -13.2825375213111 -580000 ekin = 2.65399321105106 | erot = 1.92422800253716 | epot = -17.8607587347071 | etot = -13.2825375211188 -581000 ekin = 2.64614770794032 | erot = 1.95489680825185 | epot = -17.8835820373323 | etot = -13.2825375211401 -582000 ekin = 2.65445309241879 | erot = 1.99685469221747 | epot = -17.9338453060313 | etot = -13.2825375213951 -583000 ekin = 2.67733631615637 | erot = 2.04763712314961 | epot = -18.0075109611623 | etot = -13.2825375218563 -584000 ekin = 2.71054840612045 | erot = 2.10372916962355 | epot = -18.096815098413 | etot = -13.282537522669 -585000 ekin = 2.7473776369314 | erot = 2.16073411837509 | epot = -18.1906492786902 | etot = -13.2825375233837 -586000 ekin = 2.78137869995175 | erot = 2.21419390101714 | epot = -18.2781101249393 | etot = -13.2825375239704 -587000 ekin = 2.80697388616102 | erot = 2.26053952383221 | epot = -18.3500509343302 | etot = -13.282537524337 -588000 ekin = 2.82026432882546 | erot = 2.29760845660692 | epot = -18.4004103098989 | etot = -13.2825375244665 -589000 ekin = 2.81926713949848 | erot = 2.32471340247678 | epot = -18.4265180663829 | etot = -13.2825375244076 -590000 ekin = 2.80363912226355 | erot = 2.34232144628702 | epot = -18.4284980927864 | etot = -13.2825375242358 -591000 ekin = 2.77414618261205 | erot = 2.35158565793045 | epot = -18.4082693645578 | etot = -13.2825375240153 -592000 ekin = 2.7321416208566 | erot = 2.3539767270547 | epot = -18.3686558716927 | etot = -13.2825375237814 -593000 ekin = 2.67919893320834 | erot = 2.35111989743036 | epot = -18.3128563541844 | etot = -13.2825375235457 -594000 ekin = 2.61691997595324 | erot = 2.34478637080631 | epot = -18.2442438700672 | etot = -13.2825375233077 -595000 ekin = 2.54687226720393 | erot = 2.33692048101831 | epot = -18.1663302712882 | etot = -13.282537523066 -596000 ekin = 2.47060065869688 | erot = 2.32961421032747 | epot = -18.0827523918473 | etot = -13.2825375228229 -597000 ekin = 2.38967001339545 | erot = 2.32500896596326 | epot = -17.9972165019425 | etot = -13.2825375225838 -598000 ekin = 2.30571268105541 | erot = 2.32515834060355 | epot = -17.913408544013 | etot = -13.2825375223541 -599000 ekin = 2.22046028573514 | erot = 2.33189649117281 | epot = -17.8348942990478 | etot = -13.2825375221398 -600000 ekin = 2.13574370513921 | erot = 2.34673734055139 | epot = -17.7650185676378 | etot = -13.2825375219472 -601000 ekin = 2.05345123960456 | erot = 2.37080533027377 | epot = -17.7067940916633 | etot = -13.282537521785 -602000 ekin = 1.97544542075628 | erot = 2.40478648027266 | epot = -17.6627694226918 | etot = -13.2825375216629 -603000 ekin = 1.90345105222632 | erot = 2.44889273151597 | epot = -17.6348813053331 | etot = -13.2825375215908 -604000 ekin = 1.83893895965995 | erot = 2.50284547564257 | epot = -17.6243219568744 | etot = -13.2825375215719 -605000 ekin = 1.78304137675034 | erot = 2.56590806862715 | epot = -17.6314869669817 | etot = -13.2825375216042 -606000 ekin = 1.73651700581096 | erot = 2.63697396076247 | epot = -17.6560284882492 | etot = -13.2825375216757 -607000 ekin = 1.69978182244358 | erot = 2.71471645477294 | epot = -17.6970357989852 | etot = -13.2825375217686 -608000 ekin = 1.67299629761026 | erot = 2.79777529949349 | epot = -17.7533091189676 | etot = -13.2825375218638 -609000 ekin = 1.65617951207475 | erot = 2.88492902620219 | epot = -17.8236460602245 | etot = -13.2825375219476 -610000 ekin = 1.64931072757095 | erot = 2.97519911997342 | epot = -17.9070473695603 | etot = -13.282537522016 -611000 ekin = 1.65238727041245 | erot = 3.06785620888426 | epot = -18.0027810013707 | etot = -13.282537522074 -612000 ekin = 1.66542824850629 | erot = 3.16233835683711 | epot = -18.1103041274766 | etot = -13.2825375221332 -613000 ekin = 1.68843555876185 | erot = 3.25812385015835 | epot = -18.229096931125 | etot = -13.2825375222048 -614000 ekin = 1.72133601897789 | erot = 3.35460405549752 | epot = -18.3584775967737 | etot = -13.2825375222983 -615000 ekin = 1.7639238606995 | erot = 3.45098117154084 | epot = -18.4974425546615 | etot = -13.2825375224212 -616000 ekin = 1.81580855367603 | erot = 3.54618284196742 | epot = -18.6445289182257 | etot = -13.2825375225823 -617000 ekin = 1.87635766459386 | erot = 3.63876572276478 | epot = -18.7976609101535 | etot = -13.2825375227949 -618000 ekin = 1.94461656677602 | erot = 3.72678561689433 | epot = -18.9539397067471 | etot = -13.2825375230768 -619000 ekin = 2.01919440960516 | erot = 3.80764382999315 | epot = -19.1093757630453 | etot = -13.282537523447 -620000 ekin = 2.09812821746402 | erot = 3.87796751070656 | epot = -19.2586332520846 | etot = -13.282537523914 -621000 ekin = 2.17876896466308 | erot = 3.93362434682925 | epot = -19.3949308359561 | etot = -13.2825375244638 -622000 ekin = 2.25776112958401 | erot = 3.96997899351304 | epot = -19.5102776481477 | etot = -13.2825375250507 -623000 ekin = 2.33118920334088 | erot = 3.98244070292824 | epot = -19.5961674318684 | etot = -13.2825375255993 -624000 ekin = 2.39492361725441 | erot = 3.96722578250777 | epot = -19.6446869257843 | etot = -13.2825375260221 -625000 ekin = 2.44512221108716 | erot = 3.9221202536408 | epot = -19.6497799909757 | etot = -13.2825375262478 -626000 ekin = 2.47876984854015 | erot = 3.84697362699248 | epot = -19.6082810017757 | etot = -13.282537526243 -627000 ekin = 2.49411681806274 | erot = 3.74375083232696 | epot = -19.5204051764073 | etot = -13.2825375260176 -628000 ekin = 2.49092177732992 | erot = 3.61617309028914 | epot = -19.3896323932286 | etot = -13.2825375256095 -629000 ekin = 2.47048208798929 | erot = 3.46915451618023 | epot = -19.2221741292344 | etot = -13.2825375250648 -630000 ekin = 2.43548970076025 | erot = 3.30827690339842 | epot = -19.0263041285834 | etot = -13.2825375244248 -631000 ekin = 2.38975949010187 | erot = 3.13944249310663 | epot = -18.8117395069329 | etot = -13.2825375237244 -632000 ekin = 2.33785618710456 | erot = 2.96869689900809 | epot = -18.5890906091134 | etot = -13.2825375230008 -633000 ekin = 2.28462964554081 | erot = 2.80211551079199 | epot = -18.3692826786328 | etot = -13.2825375223 -634000 ekin = 2.2346774623099 | erot = 2.64563252181923 | epot = -18.1628475058086 | etot = -13.2825375216794 -635000 ekin = 2.15322765553028 | erot = 2.4783509433522 | epot = -17.9141161496004 | etot = -13.2825375507179 -636000 ekin = 2.045499081381 | erot = 2.31412508402215 | epot = -17.6421616868316 | etot = -13.2825375214284 -637000 ekin = 2.11104805172142 | erot = 2.29419960724925 | epot = -17.6877852051452 | etot = -13.2825375461745 -638000 ekin = 2.16990019918255 | erot = 2.26795673930499 | epot = -17.720394476478 | etot = -13.2825375379904 -639000 ekin = 2.15825321743049 | erot = 2.17815663921299 | epot = -17.618947382429 | etot = -13.2825375257855 -640000 ekin = 2.18911467639275 | erot = 2.15600946820072 | epot = -17.627661668601 | etot = -13.2825375240076 -641000 ekin = 2.26653815117271 | erot = 2.22106973659358 | epot = -17.7701454239566 | etot = -13.2825375361904 -642000 ekin = 2.31444694707114 | erot = 2.28426426133692 | epot = -17.881248736019 | etot = -13.282537527611 -643000 ekin = 2.32966846048322 | erot = 2.3262511385741 | epot = -17.9384571271816 | etot = -13.2825375281243 -644000 ekin = 2.33971908597949 | erot = 2.36941556707019 | epot = -17.9916721815437 | etot = -13.2825375284941 -645000 ekin = 2.34497836829283 | erot = 2.40804261243074 | epot = -18.0355585093822 | etot = -13.2825375286587 -646000 ekin = 2.34716147904814 | erot = 2.43809135035135 | epot = -18.0677903580053 | etot = -13.2825375286058 -647000 ekin = 2.3490135196742 | erot = 2.45765540462488 | epot = -18.0892064526769 | etot = -13.2825375283778 -648000 ekin = 2.35429037946817 | erot = 2.46814608860667 | epot = -18.1049739961949 | etot = -13.28253752812 -649000 ekin = 2.36637490458858 | erot = 2.47306901786727 | epot = -18.1219814504981 | etot = -13.2825375280423 -650000 ekin = 2.38594651005796 | erot = 2.47280388226564 | epot = -18.1412879203047 | etot = -13.2825375279811 -651000 ekin = 2.4129073237406 | erot = 2.4679750054794 | epot = -18.163419857161 | etot = -13.282537527941 -652000 ekin = 2.44657292389676 | erot = 2.45942209560756 | epot = -18.1885325474125 | etot = -13.2825375279081 -653000 ekin = 2.48591189111066 | erot = 2.44818643115487 | epot = -18.2166358501265 | etot = -13.282537527861 -654000 ekin = 2.52980786333011 | erot = 2.43558904341108 | epot = -18.2479344345246 | etot = -13.2825375277834 -655000 ekin = 2.57725720727345 | erot = 2.42329690324718 | epot = -18.2830916381947 | etot = -13.2825375276741 -656000 ekin = 2.62745567851939 | erot = 2.41329334478414 | epot = -18.3232865508506 | etot = -13.2825375275471 -657000 ekin = 2.67977157718863 | erot = 2.40771681171411 | epot = -18.3700259163334 | etot = -13.2825375274306 -658000 ekin = 2.73363379212944 | erot = 2.40858022047282 | epot = -18.4247515399622 | etot = -13.2825375273599 -659000 ekin = 2.78837854445156 | erot = 2.41741767313059 | epot = -18.4883337449508 | etot = -13.2825375273687 -660000 ekin = 2.8431453631021 | erot = 2.43497153575953 | epot = -18.5606544262937 | etot = -13.282537527432 -661000 ekin = 2.89550751705154 | erot = 2.46002725134826 | epot = -18.6380722964866 | etot = -13.2825375280868 -662000 ekin = 2.93874528639294 | erot = 2.48685588449209 | epot = -18.708138699583 | etot = -13.282537528698 -663000 ekin = 2.96871719420213 | erot = 2.51022783061785 | epot = -18.7614825540622 | etot = -13.2825375292422 -664000 ekin = 2.98246138426592 | erot = 2.52516926728115 | epot = -18.7901681811315 | etot = -13.2825375295844 -665000 ekin = 2.97884445496409 | erot = 2.52787955702933 | epot = -18.7892615416111 | etot = -13.2825375296177 -666000 ekin = 2.95920183358837 | erot = 2.5166150843606 | epot = -18.7583544472577 | etot = -13.2825375293087 -667000 ekin = 2.92742550364064 | erot = 2.49210329863614 | epot = -18.7020663309941 | etot = -13.2825375287173 -668000 ekin = 2.88934250727334 | erot = 2.45736670758744 | epot = -18.6292467428357 | etot = -13.2825375279749 -669000 ekin = 2.85155010055246 | erot = 2.41708074188009 | epot = -18.5511683696627 | etot = -13.2825375272301 -670000 ekin = 2.82014314483841 | erot = 2.37673699564913 | epot = -18.4794176670842 | etot = -13.2825375265966 -671000 ekin = 2.79977472973266 | erot = 2.34183940288387 | epot = -18.4241516588856 | etot = -13.2825375262691 -672000 ekin = 2.7929325264564 | erot = 2.3169522602719 | epot = -18.3924223127253 | etot = -13.282537525997 -673000 ekin = 2.80034442418812 | erot = 2.30554472221923 | epot = -18.3884266723436 | etot = -13.2825375259362 -674000 ekin = 2.82129825266147 | erot = 2.30955451996833 | epot = -18.4133902987243 | etot = -13.2825375260945 -675000 ekin = 2.85361934154458 | erot = 2.32878748983352 | epot = -18.4649443578395 | etot = -13.2825375264614 -676000 ekin = 2.89394925003076 | erot = 2.36084337721496 | epot = -18.5373301542345 | etot = -13.2825375269888 -677000 ekin = 2.93819888444081 | erot = 2.40146056818827 | epot = -18.6221969802158 | etot = -13.2825375275867 -678000 ekin = 2.98219881053812 | erot = 2.44527797803552 | epot = -18.7100143167158 | etot = -13.2825375281422 -679000 ekin = 3.02242735526952 | erot = 2.48684948039664 | epot = -18.7918143642177 | etot = -13.2825375285515 -680000 ekin = 3.05660821688331 | erot = 2.52163649392475 | epot = -18.860782239561 | etot = -13.282537528753 -681000 ekin = 3.08399348193173 | erot = 2.54671087872184 | epot = -18.913241889389 | etot = -13.2825375287354 -682000 ekin = 3.10527370313695 | erot = 2.56103519422108 | epot = -18.9488464258989 | etot = -13.2825375285409 -683000 ekin = 3.12217420792303 | erot = 2.5653012869435 | epot = -18.9700130231063 | etot = -13.2825375282397 -684000 ekin = 3.13689854385765 | erot = 2.56147023269689 | epot = -18.9809063044635 | etot = -13.282537527909 -685000 ekin = 3.15161752084921 | erot = 2.55220833209368 | epot = -18.9863633805374 | etot = -13.2825375275945 -686000 ekin = 3.16825656296352 | erot = 2.54047141966045 | epot = -18.9912655100342 | etot = -13.2825375274102 -687000 ekin = 3.18756268905896 | erot = 2.5286150857463 | epot = -18.9987153021306 | etot = -13.2825375273253 -688000 ekin = 3.20935294731744 | erot = 2.51834078650268 | epot = -19.010231261173 | etot = -13.2825375273529 -689000 ekin = 3.23260385768977 | erot = 2.51058529366538 | epot = -19.0257266788501 | etot = -13.2825375274949 -690000 ekin = 3.25550449418191 | erot = 2.50541094761942 | epot = -19.0434529695448 | etot = -13.2825375277435 -691000 ekin = 3.27559454465419 | erot = 2.50196131508042 | epot = -19.0600933878108 | etot = -13.2825375280762 -692000 ekin = 3.29000453531072 | erot = 2.49851988080605 | epot = -19.0710619445671 | etot = -13.2825375284504 -693000 ekin = 3.29579865375948 | erot = 2.4927397485969 | epot = -19.0710759311631 | etot = -13.2825375288067 -694000 ekin = 3.290367420064 | erot = 2.48207188558618 | epot = -19.0549768347317 | etot = -13.2825375290815 -695000 ekin = 3.27176421099226 | erot = 2.46431581834491 | epot = -19.0186175585658 | etot = -13.2825375292286 -696000 ekin = 3.23887890264527 | erot = 2.43812365839389 | epot = -18.9595400902738 | etot = -13.2825375292346 -697000 ekin = 3.19141377365438 | erot = 2.40329594557291 | epot = -18.8772472483422 | etot = -13.2825375291149 -698000 ekin = 3.12971664160265 | erot = 2.3607993405226 | epot = -18.7730535110309 | etot = -13.2825375289056 -699000 ekin = 3.05458980607575 | erot = 2.31258576051436 | epot = -18.6497130952223 | etot = -13.2825375286322 -700000 ekin = 2.96718102277338 | erot = 2.26139197222678 | epot = -18.5111105233092 | etot = -13.282537528309 -701000 ekin = 2.86896613270987 | erot = 2.21057215475942 | epot = -18.3620758154114 | etot = -13.2825375279421 -702000 ekin = 2.76178671310755 | erot = 2.16397434370647 | epot = -18.2082985843512 | etot = -13.2825375275372 -703000 ekin = 2.64787120281757 | erot = 2.12574771765488 | epot = -18.0561564514672 | etot = -13.2825375309947 -704000 ekin = 2.52933762816201 | erot = 2.08674637167894 | epot = -17.8986215285157 | etot = -13.2825375286748 -705000 ekin = 2.41679696488455 | erot = 2.0566401236899 | epot = -17.7559746148443 | etot = -13.2825375262699 -706000 ekin = 2.30501007301267 | erot = 2.06115876579317 | epot = -17.6487063632602 | etot = -13.2825375244543 -707000 ekin = 2.19269241312063 | erot = 2.11375046401179 | epot = -17.5889804017709 | etot = -13.2825375246385 -708000 ekin = 2.09960598295589 | erot = 2.19681319913428 | epot = -17.5789567090833 | etot = -13.2825375269932 -709000 ekin = 2.01320280572636 | erot = 2.28016876669421 | epot = -17.5759090978068 | etot = -13.2825375253862 -710000 ekin = 1.93302644378252 | erot = 2.3747322880584 | epot = -17.5902962577935 | etot = -13.2825375259526 -711000 ekin = 1.85957279021245 | erot = 2.47358324949964 | epot = -17.6156935663468 | etot = -13.2825375266347 -712000 ekin = 1.79282630225992 | erot = 2.56690430163368 | epot = -17.6422681311821 | etot = -13.2825375272885 -713000 ekin = 1.73341814837551 | erot = 2.64462400363359 | epot = -17.660579679756 | etot = -13.2825375277469 -714000 ekin = 1.68328438218602 | erot = 2.6981736471422 | epot = -17.6639955572078 | etot = -13.2825375278795 -715000 ekin = 1.64594117620278 | erot = 2.72207244137003 | epot = -17.6505511452259 | etot = -13.2825375276531 -716000 ekin = 1.62610172677928 | erot = 2.71479815184846 | epot = -17.6234374057783 | etot = -13.2825375271506 -717000 ekin = 1.62864489608611 | erot = 2.67867233654835 | epot = -17.5898547591674 | etot = -13.2825375265329 -718000 ekin = 1.65730138294327 | erot = 2.6189183930066 | epot = -17.5587573019149 | etot = -13.282537525965 -719000 ekin = 1.71360335043978 | erot = 2.54235654261391 | epot = -17.5384974186061 | etot = -13.2825375255524 -720000 ekin = 1.79650653895858 | erot = 2.45621436721656 | epot = -17.5352584314959 | etot = -13.2825375253208 -721000 ekin = 1.90273489837533 | erot = 2.36731439674759 | epot = -17.5525868203611 | etot = -13.2825375252382 -722000 ekin = 2.02756635859999 | erot = 2.28163864623686 | epot = -17.5917425300939 | etot = -13.2825375252571 -723000 ekin = 2.16566245404416 | erot = 2.20411346317412 | epot = -17.6523134425647 | etot = -13.2825375253464 -724000 ekin = 2.31164907954197 | erot = 2.13844446421075 | epot = -17.7326310692571 | etot = -13.2825375255043 -725000 ekin = 2.46036017261476 | erot = 2.0869120442021 | epot = -17.8298097425667 | etot = -13.2825375257498 -726000 ekin = 2.6068349632846 | erot = 2.05013619410202 | epot = -17.9395086834918 | etot = -13.2825375261052 -727000 ekin = 2.74622028370769 | erot = 2.02690424048558 | epot = -18.0556620507673 | etot = -13.2825375265741 -728000 ekin = 2.87374866232265 | erot = 2.01419303060157 | epot = -18.1704792200511 | etot = -13.2825375271269 -729000 ekin = 2.98490085153144 | erot = 2.00751009684072 | epot = -18.2749484760646 | etot = -13.2825375276924 -730000 ekin = 3.07576690645469 | erot = 2.00160558057494 | epot = -18.3599100152017 | etot = -13.2825375281721 -731000 ekin = 3.14351022556136 | erot = 1.99146923005515 | epot = -18.4175169840844 | etot = -13.2825375284679 -732000 ekin = 3.18676307270908 | erot = 1.9733775068131 | epot = -18.4426781080378 | etot = -13.2825375285156 -733000 ekin = 3.20579220143817 | erot = 1.94568706577985 | epot = -18.4340167955229 | etot = -13.2825375283049 -734000 ekin = 3.20238921808403 | erot = 1.9091725140226 | epot = -18.3940992599778 | etot = -13.2825375278711 -735000 ekin = 3.17951096478395 | erot = 1.86680153214189 | epot = -18.3288500242332 | etot = -13.2825375273073 -736000 ekin = 3.1407386539016 | erot = 1.82300587571906 | epot = -18.2462820563141 | etot = -13.2825375266935 -737000 ekin = 3.08984658439833 | erot = 1.78292392999538 | epot = -18.1553080405002 | etot = -13.2825375261065 -738000 ekin = 3.03043228105068 | erot = 1.7516193492114 | epot = -18.0645891558627 | etot = -13.2825375256006 -739000 ekin = 2.96566842761532 | erot = 1.73346651074128 | epot = -17.9816724635652 | etot = -13.2825375252086 -740000 ekin = 2.89817088990248 | erot = 1.73175552827542 | epot = -17.9124639431193 | etot = -13.2825375249414 -741000 ekin = 2.82995232215527 | erot = 1.74850528578322 | epot = -17.8609951327411 | etot = -13.2825375248026 -742000 ekin = 2.76247533975977 | erot = 1.78434362324901 | epot = -17.8293564878077 | etot = -13.2825375247989 -743000 ekin = 2.69668176522496 | erot = 1.83847103615502 | epot = -17.8176903262763 | etot = -13.2825375248963 -744000 ekin = 2.63311444617166 | erot = 1.90875045497562 | epot = -17.8244024262527 | etot = -13.2825375251054 -745000 ekin = 2.57196493518836 | erot = 1.99171779916653 | epot = -17.8462202597747 | etot = -13.2825375254198 -746000 ekin = 2.5131159615418 | erot = 2.08264215541026 | epot = -17.8782956427778 | etot = -13.2825375258257 -747000 ekin = 2.4562102402775 | erot = 2.17571767167211 | epot = -17.9144654382424 | etot = -13.2825375262928 -748000 ekin = 2.4007641204688 | erot = 2.2644524277425 | epot = -17.9477540749797 | etot = -13.2825375267684 -749000 ekin = 2.34635697391007 | erot = 2.34231237519854 | epot = -17.9712068762851 | etot = -13.2825375271765 -750000 ekin = 2.29290375451717 | erot = 2.40359513791455 | epot = -17.979036419863 | etot = -13.2825375274312 -751000 ekin = 2.24097207238015 | erot = 2.44437862762129 | epot = -17.9678882274625 | etot = -13.2825375274611 -752000 ekin = 2.19206377657606 | erot = 2.46328788077229 | epot = -17.937889184575 | etot = -13.2825375272267 -753000 ekin = 2.0191073671841 | erot = 2.37844688220293 | epot = -17.6800917192494 | etot = -13.2825374698623 -754000 ekin = 2.03397419691681 | erot = 2.38379927449377 | epot = -17.7003109683856 | etot = -13.282537496975 -755000 ekin = 2.10287082567493 | erot = 2.42269050483285 | epot = -17.8080987746467 | etot = -13.2825374441389 -756000 ekin = 2.09556625439565 | erot = 2.405750962181 | epot = -17.7838546600866 | etot = -13.2825374435099 -757000 ekin = 2.11013463581362 | erot = 2.39174642164209 | epot = -17.7844185004694 | etot = -13.2825374430137 -758000 ekin = 2.14991880579705 | erot = 2.38537981437436 | epot = -17.8178360628955 | etot = -13.2825374427241 -759000 ekin = 2.21691275063063 | erot = 2.38948785825167 | epot = -17.8889380515667 | etot = -13.2825374426844 -760000 ekin = 2.31141054860375 | erot = 2.40468264900161 | epot = -17.9986306405271 | etot = -13.2825374429218 -761000 ekin = 2.4317547235321 | erot = 2.42917556854271 | epot = -18.14346773552 | etot = -13.2825374434452 -762000 ekin = 2.57423243233675 | erot = 2.45878794777349 | epot = -18.3155578243444 | etot = -13.2825374442342 -763000 ekin = 2.73317609318437 | erot = 2.48721280711223 | epot = -18.5029263455259 | etot = -13.2825374452293 -764000 ekin = 2.90131643265847 | erot = 2.50663479921391 | epot = -18.6904886781953 | etot = -13.2825374463229 -765000 ekin = 3.07040159501002 | erot = 2.50879317398454 | epot = -18.8617322163581 | etot = -13.2825374473636 -766000 ekin = 3.23203070978082 | erot = 2.48644536574614 | epot = -19.0010135237083 | etot = -13.2825374481813 -767000 ekin = 3.37856609433327 | erot = 2.43498274045147 | epot = -19.096086283418 | etot = -13.2825374486333 -768000 ekin = 3.50392633253189 | erot = 2.35374465438907 | epot = -19.14020843557 | etot = -13.282537448649 -769000 ekin = 3.60408079934929 | erot = 2.2465665844398 | epot = -19.1331848320412 | etot = -13.2825374482521 -770000 ekin = 3.67731902040089 | erot = 2.12129310034524 | epot = -19.0811495682864 | etot = -13.2825374475402 -771000 ekin = 3.7250046645363 | erot = 1.98803923032005 | epot = -18.9955813415612 | etot = -13.2825374467049 -772000 ekin = 3.73784328843035 | erot = 1.84847100678562 | epot = -18.8688517433746 | etot = -13.2825374481586 -773000 ekin = 3.73518377757204 | erot = 1.74399251359463 | epot = -18.7617137365844 | etot = -13.2825374454177 -774000 ekin = 3.73326270308357 | erot = 1.69319142531066 | epot = -18.7089915825401 | etot = -13.2825374541459 -775000 ekin = 3.70600760956875 | erot = 1.65662399761182 | epot = -18.6451690552018 | etot = -13.2825374480212 -776000 ekin = 3.66620955944038 | erot = 1.65229490513874 | epot = -18.6010419124108 | etot = -13.2825374478317 -777000 ekin = 3.6164959066655 | erot = 1.68124406400525 | epot = -18.5802774185067 | etot = -13.2825374478359 -778000 ekin = 3.5589217195722 | erot = 1.74156460645431 | epot = -18.5830237740648 | etot = -13.2825374480383 -779000 ekin = 3.49505249793887 | erot = 1.82861083484593 | epot = -18.6062007816394 | etot = -13.2825374488546 -780000 ekin = 3.4260605289351 | erot = 1.93200454544541 | epot = -18.6406025240164 | etot = -13.2825374496359 -781000 ekin = 3.35141348649702 | erot = 2.04005284529073 | epot = -18.6740037822594 | etot = -13.2825374504716 -782000 ekin = 3.27002343600189 | erot = 2.14152553689654 | epot = -18.6940864240875 | etot = -13.2825374511891 -783000 ekin = 3.18141085606315 | erot = 2.22636120778713 | epot = -18.6903095154617 | etot = -13.2825374516114 -784000 ekin = 3.08656488448361 | erot = 2.28735807323151 | epot = -18.6564604093344 | etot = -13.2825374516193 -785000 ekin = 2.98843913984933 | erot = 2.32136711553602 | epot = -18.592343706592 | etot = -13.2825374512067 -786000 ekin = 2.89178850735618 | erot = 2.32954149828313 | epot = -18.5038674561269 | etot = -13.2825374504876 -787000 ekin = 2.80233070714568 | erot = 2.31656731743012 | epot = -18.4014354742217 | etot = -13.2825374496459 -788000 ekin = 2.72556137455006 | erot = 2.28924565768276 | epot = -18.2973444810906 | etot = -13.2825374488578 -789000 ekin = 2.66569850120894 | erot = 2.25498711353627 | epot = -18.2032230629877 | etot = -13.2825374482425 -790000 ekin = 2.62507547495403 | erot = 2.22062577794997 | epot = -18.1282387007584 | etot = -13.2825374478544 -791000 ekin = 2.60400664845757 | erot = 2.19166523695208 | epot = -18.0782093331145 | etot = -13.2825374477048 -792000 ekin = 2.60095165826993 | erot = 2.17186849883267 | epot = -18.0553576048892 | etot = -13.2825374477866 -793000 ekin = 2.61278727136947 | erot = 2.1630579475058 | epot = -18.0583826669628 | etot = -13.2825374480875 -794000 ekin = 2.63509078750899 | erot = 2.16503786010594 | epot = -18.0826660962031 | etot = -13.2825374485882 -795000 ekin = 2.66245645496094 | erot = 2.17562900151097 | epot = -18.1206229057215 | etot = -13.2825374492496 -796000 ekin = 2.68895951797515 | erot = 2.19088748039119 | epot = -18.1623844483558 | etot = -13.2825374499895 -797000 ekin = 2.70892452636473 | erot = 2.20564060882902 | epot = -18.197102585859 | etot = -13.2825374506652 -798000 ekin = 2.7187387406754 | erot = 2.21455364300775 | epot = -18.2158298332747 | etot = -13.2825374495916 -799000 ekin = 2.70000300099405 | erot = 2.21050545408876 | epot = -18.193045904985 | etot = -13.2825374499022 -800000 ekin = 2.65392049001821 | erot = 2.17300546938151 | epot = -18.109463378289 | etot = -13.2825374188892 -801000 ekin = 2.82505345096871 | erot = 2.13616134701489 | epot = -18.2437522525054 | etot = -13.2825374545218 -802000 ekin = 2.90470228802172 | erot = 2.10953657449614 | epot = -18.2967762799053 | etot = -13.2825374173874 -803000 ekin = 2.9677525986453 | erot = 2.08137573444383 | epot = -18.3316657512964 | etot = -13.2825374182072 -804000 ekin = 3.01419864036155 | erot = 2.05336319939514 | epot = -18.3500992581057 | etot = -13.282537418349 -805000 ekin = 3.03950260682403 | erot = 2.02738087474037 | epot = -18.3494208999164 | etot = -13.282537418352 -806000 ekin = 3.04147612212525 | erot = 2.00524180108709 | epot = -18.3292553414124 | etot = -13.2825374182001 -807000 ekin = 3.02009152418646 | erot = 1.98876425940777 | epot = -18.2913932015099 | etot = -13.2825374179157 -808000 ekin = 2.97716861905469 | erot = 1.9797928070483 | epot = -18.2394988436566 | etot = -13.2825374175536 -809000 ekin = 2.91576405317411 | erot = 1.98007542202132 | epot = -18.1783768923745 | etot = -13.282537417179 -810000 ekin = 2.83951999241211 | erot = 1.9910201414007 | epot = -18.1130775506578 | etot = -13.282537416845 -811000 ekin = 2.75216924413256 | erot = 2.01344070631007 | epot = -18.0481473670229 | etot = -13.2825374165802 -812000 ekin = 2.65727213949033 | erot = 2.04739495870437 | epot = -17.9872045145838 | etot = -13.2825374163891 -813000 ekin = 2.55815480063288 | erot = 2.0921579466292 | epot = -17.9328501635216 | etot = -13.2825374162596 -814000 ekin = 2.45796623947603 | erot = 2.14630993528002 | epot = -17.8868135909302 | etot = -13.2825374161741 -815000 ekin = 2.35976627429823 | erot = 2.20788718833984 | epot = -17.8501908787554 | etot = -13.2825374161174 -816000 ekin = 2.26657575180629 | erot = 2.27454135561794 | epot = -17.8236545235058 | etot = -13.2825374160815 -817000 ekin = 2.18134946662811 | erot = 2.34367133400565 | epot = -17.807558216702 | etot = -13.2825374160682 -818000 ekin = 2.10686415591836 | erot = 2.41251844102779 | epot = -17.8019200130316 | etot = -13.2825374160855 -819000 ekin = 2.04554497258418 | erot = 2.47824070162555 | epot = -17.806323090351 | etot = -13.2825374161413 -820000 ekin = 1.99927680295696 | erot = 2.53799486378974 | epot = -17.8198090829855 | etot = -13.2825374162388 -821000 ekin = 1.9692530805303 | erot = 2.58905270210877 | epot = -17.8408431990125 | etot = -13.2825374163734 -822000 ekin = 1.95590272174924 | erot = 2.62895986938386 | epot = -17.8674000076635 | etot = -13.2825374165304 -823000 ekin = 1.95890926788755 | erot = 2.6557286058008 | epot = -17.8971752903778 | etot = -13.2825374166894 -824000 ekin = 1.97731046162633 | erot = 2.66804286128345 | epot = -17.9278907397372 | etot = -13.2825374168275 -825000 ekin = 2.00964945342457 | erot = 2.66544750451175 | epot = -17.9576343748594 | etot = -13.2825374169231 -826000 ekin = 2.05414423139186 | erot = 2.64849047550104 | epot = -17.985172123854 | etot = -13.2825374169611 -827000 ekin = 2.10884212199665 | erot = 2.61877894485958 | epot = -18.0101584837945 | etot = -13.2825374169382 -828000 ekin = 2.1717293569375 | erot = 2.57890618314315 | epot = -18.0331729569469 | etot = -13.2825374168662 -829000 ekin = 2.24077304847179 | erot = 2.53221651091816 | epot = -18.0555269761626 | etot = -13.2825374167726 -830000 ekin = 2.31389012743404 | erot = 2.4824115756111 | epot = -18.0788391197418 | etot = -13.2825374166967 -831000 ekin = 2.38886546542343 | erot = 2.43305573494131 | epot = -18.1044586170416 | etot = -13.2825374166768 -832000 ekin = 2.4632691578231 | erot = 2.3870870487244 | epot = -18.1328936232866 | etot = -13.2825374167391 -833000 ekin = 2.5344365632194 | erot = 2.34645691813147 | epot = -18.1634308982373 | etot = -13.2825374168864 -834000 ekin = 2.59956439019907 | erot = 2.31199374777391 | epot = -18.1940955550686 | etot = -13.2825374170956 -835000 ekin = 2.65594315943653 | erot = 2.28352232821168 | epot = -18.2220029049695 | etot = -13.2825374173213 -836000 ekin = 2.70130042683167 | erot = 2.26019210697788 | epot = -18.244029951319 | etot = -13.2825374175095 -837000 ekin = 2.73418787962871 | erot = 2.24090836893314 | epot = -18.2576336661722 | etot = -13.2825374176104 -838000 ekin = 2.75431729342696 | erot = 2.22474076288568 | epot = -18.2615954739057 | etot = -13.2825374175931 -839000 ekin = 2.76274241629131 | erot = 2.21121141093012 | epot = -18.256491244675 | etot = -13.2825374174536 -840000 ekin = 2.76179432989972 | erot = 2.20041723303662 | epot = -18.2447489801545 | etot = -13.2825374172182 -841000 ekin = 2.75470877518085 | erot = 2.19297958495076 | epot = -18.2302257770756 | etot = -13.2825374169439 -842000 ekin = 2.74495192528053 | erot = 2.18982916449433 | epot = -18.2173185064846 | etot = -13.2825374167098 -843000 ekin = 2.73536701846579 | erot = 2.19185320024881 | epot = -18.2097576353086 | etot = -13.282537416594 -844000 ekin = 2.72739699349177 | erot = 2.1994851694244 | epot = -18.2094195795621 | etot = -13.2825374166459 -845000 ekin = 2.7206968024524 | erot = 2.21238342751528 | epot = -18.2156176468218 | etot = -13.2825374168541 -846000 ekin = 2.71335246036253 | erot = 2.22935500856137 | epot = -18.2252448860709 | etot = -13.282537417147 -847000 ekin = 2.70267547916117 | erot = 2.24859000373239 | epot = -18.2338029003123 | etot = -13.2825374174188 -848000 ekin = 2.68627675195779 | erot = 2.26812231144288 | epot = -18.236936480973 | etot = -13.2825374175723 -849000 ekin = 2.66300406671244 | erot = 2.2863229263121 | epot = -18.2318644105805 | etot = -13.282537417556 -850000 ekin = 2.63341305523148 | erot = 2.30223029747857 | epot = -18.2181807700874 | etot = -13.2825374173774 -851000 ekin = 2.59966043365591 | erot = 2.3156167587262 | epot = -18.1978146094748 | etot = -13.2825374170927 -852000 ekin = 2.56493307993571 | erot = 2.32681510713484 | epot = -18.1742856038479 | etot = -13.2825374167774 -853000 ekin = 2.53268459155754 | erot = 2.33642702138572 | epot = -18.1516490294471 | etot = -13.2825374165038 -854000 ekin = 2.50591352797944 | erot = 2.34503055123976 | epot = -18.1334814955374 | etot = -13.2825374163182 -855000 ekin = 2.4866740476675 | erot = 2.35297873120409 | epot = -18.1221901951049 | etot = -13.2825374162333 -856000 ekin = 2.47592780860343 | erot = 2.36034202539965 | epot = -18.1188072502362 | etot = -13.2825374162331 -857000 ekin = 2.47367803510516 | erot = 2.36697109794411 | epot = -18.1231865493438 | etot = -13.2825374162946 -858000 ekin = 2.47922391681366 | erot = 2.37260088210265 | epot = -18.1343622152926 | etot = -13.2825374163763 -859000 ekin = 2.49150776870147 | erot = 2.37701215984104 | epot = -18.1510573449986 | etot = -13.282537416456 -860000 ekin = 2.50937686784747 | erot = 2.38013993594023 | epot = -18.1720542203101 | etot = -13.2825374165224 -861000 ekin = 2.53170635996116 | erot = 2.38211817150425 | epot = -18.1963619480387 | etot = -13.2825374165732 -862000 ekin = 2.55742566626407 | erot = 2.38328933264109 | epot = -18.2232524155165 | etot = -13.2825374166114 -863000 ekin = 2.58549483187838 | erot = 2.38419488482973 | epot = -18.252227133347 | etot = -13.2825374166389 -864000 ekin = 2.61488041066499 | erot = 2.38555368834993 | epot = -18.2829715156728 | etot = -13.2825374166579 -865000 ekin = 2.64455846347095 | erot = 2.38821849192421 | epot = -18.3153143720654 | etot = -13.2825374166702 -866000 ekin = 2.67354800424437 | erot = 2.39309523344314 | epot = -18.3491806543665 | etot = -13.282537416679 -867000 ekin = 2.70096216988177 | erot = 2.40101926554071 | epot = -18.3845188521138 | etot = -13.2825374166913 -868000 ekin = 2.72584498338572 | erot = 2.41260829074957 | epot = -18.420990690944 | etot = -13.2825374168087 -869000 ekin = 2.74685098606623 | erot = 2.42808376653873 | epot = -18.4574721694777 | etot = -13.2825374168728 -870000 ekin = 2.76334516398283 | erot = 2.44707202879413 | epot = -18.4929546097441 | etot = -13.2825374169672 -871000 ekin = 2.77488977710316 | erot = 2.46856883163597 | epot = -18.5259960258323 | etot = -13.2825374170932 -872000 ekin = 2.7811573123189 | erot = 2.49101078851438 | epot = -18.5547055180778 | etot = -13.2825374172445 -873000 ekin = 2.78190152502928 | erot = 2.51241399879738 | epot = -18.5768529412309 | etot = -13.2825374174043 -874000 ekin = 2.77696693725528 | erot = 2.53063897161364 | epot = -18.5901433264131 | etot = -13.2825374175441 -875000 ekin = 2.76636320213146 | erot = 2.54374754436265 | epot = -18.5926481641224 | etot = -13.2825374176283 -876000 ekin = 2.7504069828229 | erot = 2.55039472310231 | epot = -18.5833391235459 | etot = -13.2825374176207 -877000 ekin = 2.72989722810813 | erot = 2.55017286557422 | epot = -18.5626075111784 | etot = -13.2825374174961 -878000 ekin = 2.70625700294355 | erot = 2.54382115071376 | epot = -18.5326155709077 | etot = -13.2825374172503 -879000 ekin = 2.68156506653427 | erot = 2.5332421351554 | epot = -18.4973446185932 | etot = -13.2825374169036 -880000 ekin = 2.65843100554442 | erot = 2.52132216836891 | epot = -18.4622905904093 | etot = -13.282537416496 -881000 ekin = 2.63972432922979 | erot = 2.51160592366972 | epot = -18.4338676689779 | etot = -13.2825374160784 -882000 ekin = 2.62822235403347 | erot = 2.50790034454678 | epot = -18.4186601142802 | etot = -13.2825374157 -883000 ekin = 2.62626662137136 | erot = 2.51387422299541 | epot = -18.4226782597687 | etot = -13.2825374154019 -884000 ekin = 2.63550251772652 | erot = 2.53269090787765 | epot = -18.4507308408175 | etot = -13.2825374152133 -885000 ekin = 2.65673814855014 | erot = 2.56668643457077 | epot = -18.5059619982733 | etot = -13.2825374151524 -886000 ekin = 2.68991717237218 | erot = 2.61709354768266 | epot = -18.5895481352837 | etot = -13.2825374152289 -887000 ekin = 2.734175532827 | erot = 2.68381522130244 | epot = -18.700528169575 | etot = -13.2825374154455 -888000 ekin = 2.78795008719356 | erot = 2.76526591136903 | epot = -18.8357534143588 | etot = -13.2825374157962 -889000 ekin = 2.8491201813508 | erot = 2.85831710930318 | epot = -18.989974706918 | etot = -13.282537416264 -890000 ekin = 2.91517691868807 | erot = 2.95839462643955 | epot = -19.1561089619448 | etot = -13.2825374168172 -891000 ekin = 2.98341767192295 | erot = 3.0597676506775 | epot = -19.3257227400102 | etot = -13.2825374174098 -892000 ekin = 3.05115351644501 | erot = 3.15603968258129 | epot = -19.4897306170114 | etot = -13.2825374179851 -893000 ekin = 3.11590367361418 | erot = 3.24080526805507 | epot = -19.6392463601538 | etot = -13.2825374184846 -894000 ekin = 3.17554453075818 | erot = 3.30838805788589 | epot = -19.7664700075009 | etot = -13.2825374188568 -895000 ekin = 3.22839008561766 | erot = 3.35454380060236 | epot = -19.8654713052867 | etot = -13.2825374190666 -896000 ekin = 3.27319975165836 | erot = 3.37700709394957 | epot = -19.9327442647079 | etot = -13.2825374191 -897000 ekin = 3.30912548499472 | erot = 3.37578332995761 | epot = -19.9674462339186 | etot = -13.2825374189663 -898000 ekin = 3.33561719415195 | erot = 3.35313099566656 | epot = -19.9712856085154 | etot = -13.2825374186968 -899000 ekin = 3.3523031028265 | erot = 3.31323476596136 | epot = -19.9480752871285 | etot = -13.2825374183407 -900000 ekin = 3.35886034531518 | erot = 3.26162723064569 | epot = -19.9030249939161 | etot = -13.2825374179552 -901000 ekin = 3.35489762759567 | erot = 3.2044644832284 | epot = -19.8418995284194 | etot = -13.2825374175953 -902000 ekin = 3.33988398839342 | erot = 3.14778460407791 | epot = -19.7702060097741 | etot = -13.2825374173028 -903000 ekin = 3.31316641909532 | erot = 3.09687096103035 | epot = -19.6925747972223 | etot = -13.2825374170966 -904000 ekin = 3.27411465419852 | erot = 3.05580881217869 | epot = -19.6124608833472 | etot = -13.2825374169699 -905000 ekin = 3.22240761869358 | erot = 3.02727711490202 | epot = -19.5322221504879 | etot = -13.2825374168923 -906000 ekin = 3.15843123363071 | erot = 3.01257047164431 | epot = -19.4535391220934 | etot = -13.2825374168184 -907000 ekin = 3.08369713046712 | erot = 3.01180553644323 | epot = -19.3780400836148 | etot = -13.2825374167044 -908000 ekin = 3.00113487352882 | erot = 3.02423547646297 | epot = -19.3079077665171 | etot = -13.2825374165253 -909000 ekin = 2.91509126964 | erot = 3.04858097597399 | epot = -19.246209661904 | etot = -13.28253741629 -910000 ekin = 2.83091809249006 | erot = 3.08328866196603 | epot = -19.1967441705011 | etot = -13.282537416045 -911000 ekin = 2.75416042802549 | erot = 3.12665661766781 | epot = -19.1633544615573 | etot = -13.282537415864 -912000 ekin = 2.68982240197673 | erot = 3.17670303509253 | epot = -19.1490628528293 | etot = -13.2825374157601 -913000 ekin = 2.64026279480142 | erot = 3.23106967171228 | epot = -19.1538698824696 | etot = -13.2825374159559 -914000 ekin = 2.60494541586834 | erot = 3.28757760350067 | epot = -19.1750604355173 | etot = -13.2825374161483 -915000 ekin = 2.58331294380949 | erot = 3.34356245576663 | epot = -19.2094128163232 | etot = -13.282537416747 -916000 ekin = 2.572225278094 | erot = 3.39542630003117 | epot = -19.250188995406 | etot = -13.2825374172809 -917000 ekin = 2.56717380000648 | erot = 3.43991413165374 | epot = -19.2896253494389 | etot = -13.2825374177786 -918000 ekin = 2.56366862414259 | erot = 3.47431911369141 | epot = -19.3205251559853 | etot = -13.2825374181513 -919000 ekin = 2.55808580528835 | erot = 3.4968825160616 | epot = -19.337505739687 | etot = -13.2825374183371 -920000 ekin = 2.54828083604877 | erot = 3.50706786620944 | epot = -19.3378861205732 | etot = -13.2825374183149 -921000 ekin = 2.5338583783986 | erot = 3.5055796155901 | epot = -19.3219754120972 | etot = -13.2825374181085 -922000 ekin = 2.516060534879 | erot = 3.49409623125511 | epot = -19.2926941839177 | etot = -13.2825374177836 -923000 ekin = 2.49728909023619 | erot = 3.47476611514256 | epot = -19.2545926228132 | etot = -13.2825374174344 -924000 ekin = 2.48035717414061 | erot = 3.44958564359935 | epot = -19.2124802348989 | etot = -13.282537417159 -925000 ekin = 2.46765713433988 | erot = 3.41982437245358 | epot = -19.1700189238237 | etot = -13.2825374170303 -926000 ekin = 2.46048446299621 | erot = 3.38566546870185 | epot = -19.1286873487718 | etot = -13.2825374170737 -927000 ekin = 2.45872404418899 | erot = 3.34617863044022 | epot = -19.0874400918875 | etot = -13.2825374172583 -928000 ekin = 2.46097855235184 | erot = 3.29964380866974 | epot = -19.043159778532 | etot = -13.2825374175104 -929000 ekin = 2.46505358100394 | erot = 3.24413140303551 | epot = -18.99172240178 | etot = -13.2825374177406 -930000 ekin = 2.46859437790869 | erot = 3.17816487222183 | epot = -18.9292966680023 | etot = -13.2825374178718 -931000 ekin = 2.46965047248253 | erot = 3.10127887163483 | epot = -18.8534667619775 | etot = -13.2825374178601 -932000 ekin = 2.46701732520898 | erot = 3.01434779059203 | epot = -18.7639025334928 | etot = -13.2825374176918 -933000 ekin = 2.46031519086868 | erot = 2.91973998893973 | epot = -18.662592597222 | etot = -13.2825374174136 -934000 ekin = 2.44985996507097 | erot = 2.82081794907183 | epot = -18.5532153312021 | etot = -13.2825374170593 -935000 ekin = 2.43642057973712 | erot = 2.72162862891861 | epot = -18.4405866253331 | etot = -13.2825374166773 -936000 ekin = 2.42095423648383 | erot = 2.62651830339036 | epot = -18.3300099561839 | etot = -13.2825374163097 -937000 ekin = 2.40438434874151 | erot = 2.53973621394318 | epot = -18.2266579786711 | etot = -13.2825374159864 -938000 ekin = 2.38744919883856 | erot = 2.46512923461683 | epot = -18.1351158491807 | etot = -13.2825374157253 -939000 ekin = 2.37062067030574 | erot = 2.40593643917341 | epot = -18.0590945250148 | etot = -13.2825374155357 -940000 ekin = 2.35407564413747 | erot = 2.36465978775718 | epot = -18.0012728473171 | etot = -13.2825374154225 -941000 ekin = 2.33770002379755 | erot = 2.34297759096208 | epot = -17.9632150301481 | etot = -13.2825374153884 -942000 ekin = 2.32111004775224 | erot = 2.34167204163274 | epot = -17.9453195048215 | etot = -13.2825374154365 -943000 ekin = 2.30368578996793 | erot = 2.36056240830405 | epot = -17.9467856138391 | etot = -13.2825374155671 -944000 ekin = 2.28462216232314 | erot = 2.39846175787113 | epot = -17.9656213359689 | etot = -13.2825374157746 -945000 ekin = 2.26300913007938 | erot = 2.45319770726134 | epot = -17.9987442533843 | etot = -13.2825374160436 -946000 ekin = 2.23795189170117 | erot = 2.52174524353285 | epot = -18.0422345515794 | etot = -13.2825374163454 -947000 ekin = 2.20873145116087 | erot = 2.60050188059525 | epot = -18.091770748396 | etot = -13.2825374166398 -948000 ekin = 2.17498954714479 | erot = 2.685690959925 | epot = -18.1432179239527 | etot = -13.2825374168829 -949000 ekin = 2.13690579554511 | erot = 2.77382147697832 | epot = -18.1932646895605 | etot = -13.2825374170371 -950000 ekin = 2.09532426593736 | erot = 2.86208909954954 | epot = -18.23995078257 | etot = -13.2825374170831 -951000 ekin = 2.05179335117992 | erot = 2.94860198603871 | epot = -18.2829327542442 | etot = -13.2825374170256 -952000 ekin = 2.00850116862718 | erot = 3.03236285097458 | epot = -18.3234014364934 | etot = -13.2825374168917 -953000 ekin = 1.96811370669122 | erot = 3.11301524857533 | epot = -18.3636663719922 | etot = -13.2825374167257 -954000 ekin = 1.93354422355624 | erot = 3.19043207917699 | epot = -18.4065137193093 | etot = -13.2825374165761 -955000 ekin = 1.907692996046 | erot = 3.26426019428037 | epot = -18.4544906068132 | etot = -13.2825374164868 -956000 ekin = 1.89319483896647 | erot = 3.33353105128001 | epot = -18.5092633067365 | etot = -13.28253741649 -957000 ekin = 1.89220136882553 | erot = 3.39641763089531 | epot = -18.5711564163223 | etot = -13.2825374166015 -958000 ekin = 1.90621184477869 | erot = 3.45018116396587 | epot = -18.6389304255644 | etot = -13.2825374168199 -959000 ekin = 1.93595602669004 | erot = 3.49131884076761 | epot = -18.7098122845856 | etot = -13.2825374171279 -960000 ekin = 1.98132739841468 | erot = 3.51589596637559 | epot = -18.7797607822856 | etot = -13.2825374174953 -961000 ekin = 2.04135467368814 | erot = 3.5202262282781 | epot = -18.8441183198727 | etot = -13.2825374179065 -962000 ekin = 2.11395441204344 | erot = 3.50134462359753 | epot = -18.8978364539492 | etot = -13.2825374183082 -963000 ekin = 2.19624676723989 | erot = 3.45688460115197 | epot = -18.9356687870206 | etot = -13.2825374186287 -964000 ekin = 2.28502253674575 | erot = 3.38607259828084 | epot = -18.9536325538576 | etot = -13.282537418831 -965000 ekin = 2.37703902148585 | erot = 3.29004867798671 | epot = -18.9496251180009 | etot = -13.2825374185283 -966000 ekin = 2.47063968385215 | erot = 3.17235139654337 | epot = -18.9255284988459 | etot = -13.2825374184504 -967000 ekin = 2.56372995555254 | erot = 3.03797961239301 | epot = -18.8842469861485 | etot = -13.2825374182029 -968000 ekin = 2.65424152965125 | erot = 2.89333165879526 | epot = -18.83011060625 | etot = -13.2825374178035 -969000 ekin = 2.74102205813625 | erot = 2.74597895036798 | epot = -18.769538425812 | etot = -13.2825374173078 -970000 ekin = 2.82317857011101 | erot = 2.60419008501349 | epot = -18.7099060720296 | etot = -13.2825374169051 -971000 ekin = 2.89946896083441 | erot = 2.47604958426315 | epot = -18.658055961612 | etot = -13.2825374165144 -972000 ekin = 2.96927883277251 | erot = 2.36783972346085 | epot = -18.6196559725141 | etot = -13.2825374162807 -973000 ekin = 3.03160430380023 | erot = 2.28373901071249 | epot = -18.5978807307479 | etot = -13.2825374162352 -974000 ekin = 3.08487810119919 | erot = 2.22552920056088 | epot = -18.5929447181232 | etot = -13.2825374163631 -975000 ekin = 3.12708218363217 | erot = 2.1927093869337 | epot = -18.6023289871792 | etot = -13.2825374166133 -976000 ekin = 3.15606698430949 | erot = 2.18294126831253 | epot = -18.6215456695412 | etot = -13.2825374169192 -977000 ekin = 3.16994500357178 | erot = 2.19267118206454 | epot = -18.6451536028545 | etot = -13.2825374172182 -978000 ekin = 3.16742946522118 | erot = 2.21776877494467 | epot = -18.6677356576302 | etot = -13.2825374174643 -979000 ekin = 3.14804045998247 | erot = 2.25406876588806 | epot = -18.6846466435015 | etot = -13.282537417631 -980000 ekin = 3.11216367723466 | erot = 2.29776911466814 | epot = -18.6924702096109 | etot = -13.2825374177081 -981000 ekin = 3.06099215360332 | erot = 2.34569300138965 | epot = -18.6892225726894 | etot = -13.2825374176964 -982000 ekin = 2.99639965214887 | erot = 2.39544433518914 | epot = -18.6743814049394 | etot = -13.2825374176014 -983000 ekin = 2.92078844513084 | erot = 2.44547840887849 | epot = -18.6488042714436 | etot = -13.2825374174343 -984000 ekin = 2.83693459670618 | erot = 2.4950891273926 | epot = -18.6145611413098 | etot = -13.282537417211 -985000 ekin = 2.74783420133486 | erot = 2.54430433679905 | epot = -18.5746759550876 | etot = -13.2825374169537 -986000 ekin = 2.65654532109889 | erot = 2.59369131660279 | epot = -18.5327740543913 | etot = -13.2825374166896 -987000 ekin = 2.56602544086508 | erot = 2.64409904101799 | epot = -18.4926618983298 | etot = -13.2825374164468 -988000 ekin = 2.47897321649663 | erot = 2.69638105882724 | epot = -18.4578916915741 | etot = -13.2825374162503 -989000 ekin = 2.39763961716918 | erot = 2.75059396137744 | epot = -18.4307709947858 | etot = -13.2825374162392 -990000 ekin = 2.32368779821633 | erot = 2.80603342998527 | epot = -18.4122586443938 | etot = -13.2825374161922 -991000 ekin = 2.2582530149192 | erot = 2.86226671787586 | epot = -18.4030571490211 | etot = -13.282537416226 -992000 ekin = 2.20187988997662 | erot = 2.91825634939035 | epot = -18.4026736557096 | etot = -13.2825374163427 -993000 ekin = 2.15452775947043 | erot = 2.97231721293149 | epot = -18.4093823889398 | etot = -13.2825374165378 -994000 ekin = 2.11561176914432 | erot = 3.02214023523714 | epot = -18.4202894211813 | etot = -13.2825374167998 -995000 ekin = 2.08408161375424 | erot = 3.06489403643897 | epot = -18.4315130673008 | etot = -13.2825374171076 -996000 ekin = 2.05854312749319 | erot = 3.09743221500535 | epot = -18.4385127599264 | etot = -13.2825374174279 -997000 ekin = 2.03742523569505 | erot = 3.11662356420229 | epot = -18.4365862176148 | etot = -13.2825374177175 -998000 ekin = 2.01918449064732 | erot = 3.11978989603429 | epot = -18.42151180461 | etot = -13.2825374179284 -999000 ekin = 2.00252382621622 | erot = 3.10518925481745 | epot = -18.390250499052 | etot = -13.2825374180184 -1000000 ekin = 1.98658902577819 | erot = 3.07244217845672 | epot = -18.3415686221954 | etot = -13.2825374179605 - 1000000 0.088292846 -1.1874188 0.041070751 -1.0221862 -7.1515284e-05 -Loop time of 31.7925 on 1 procs for 1000000 steps with 16 atoms - -Performance: 27176.198 tau/day, 31453.933 timesteps/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 28.401 | 28.401 | 28.401 | 0.0 | 89.33 -Bond | 0.86019 | 0.86019 | 0.86019 | 0.0 | 2.71 -Neigh | 0.00018 | 0.00018 | 0.00018 | 0.0 | 0.00 -Comm | 0.16311 | 0.16311 | 0.16311 | 0.0 | 0.51 -Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 -Modify | 2.1003 | 2.1003 | 2.1003 | 0.0 | 6.61 -Other | | 0.2673 | | | 0.84 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 93 ave 93 max 93 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 93 -Ave neighs/atom = 5.8125 -Ave special neighs/atom = 3.75 -Neighbor list builds = 6 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:31 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 deleted file mode 100644 index 8a3a723a1e..0000000000 --- a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 +++ /dev/null @@ -1,1174 +0,0 @@ -LAMMPS (30 Oct 2019) -variable number equal 4 -variable ofreq equal 1000 -variable efreq equal 1000 -variable T equal 0.1 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex4 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - special bonds CPU = 0.000281 secs - read_data CPU = 0.003043 secs - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxRNA2 bond interactions - FENE backbone -bond_style oxrna2/fene -bond_coeff * 2.0 0.25 0.761070781051 - -# oxRNA2 pair interactions -pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh - -pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 -pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 -pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 -pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 -pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 - -# NVE ensemble -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/dot -fix 1 all nve/asphere - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" - -run 1000000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3015 - ghost atom cutoff = 3.3015 - binsize = 1.65075, bins = 25 25 25 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxrna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxrna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxrna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxrna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxrna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxrna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 -Per MPI rank memory allocation (min/avg/max) = 7.755 | 7.937 | 8.119 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 -1000 ekin = 0.00448503054655829 | erot = 0.00825381229599554 | epot = -13.2952764343121 | etot = -13.2825375914696 -2000 ekin = 0.0179027901180383 | erot = 0.0327684151333158 | epot = -13.333208796773 | etot = -13.2825375915216 -3000 ekin = 0.0401478317723388 | erot = 0.0728240143062734 | epot = -13.3955094376812 | etot = -13.2825375916026 -4000 ekin = 0.0710654348932012 | erot = 0.127292706282676 | epot = -13.4808957328803 | etot = -13.2825375917044 -5000 ekin = 0.110480309743627 | erot = 0.194739074279345 | epot = -13.58775697584 | etot = -13.282537591817 -6000 ekin = 0.158231230694386 | erot = 0.273546913858364 | epot = -13.7143157364821 | etot = -13.2825375919294 -7000 ekin = 0.214206450831694 | erot = 0.362058396900661 | epot = -13.8588024397635 | etot = -13.2825375920312 -8000 ekin = 0.27837411184999 | erot = 0.458709556671591 | epot = -14.0196212606354 | etot = -13.2825375921138 -9000 ekin = 0.350802094030117 | erot = 0.562145629087582 | epot = -14.1954853152897 | etot = -13.282537592172 -10000 ekin = 0.431663021447632 | erot = 0.671302139461542 | epot = -14.3855027531133 | etot = -13.2825375922041 -11000 ekin = 0.521222365620092 | erot = 0.785442646223518 | epot = -14.5892026040564 | etot = -13.2825375922128 -12000 ekin = 0.619810398735201 | erot = 0.90415088836544 | epot = -14.8064988793047 | etot = -13.2825375922041 -13000 ekin = 0.727781531798581 | erot = 1.02728222251184 | epot = -15.0376013464965 | etot = -13.2825375921861 -14000 ekin = 0.845466747659119 | erot = 1.15488520186341 | epot = -15.2828895416906 | etot = -13.2825375921681 -15000 ekin = 0.973515286429056 | erot = 1.28640002432427 | epot = -15.5424529041403 | etot = -13.282537593387 -16000 ekin = 1.12323013751051 | erot = 1.4038749539854 | epot = -15.8096426839246 | etot = -13.2825375924286 -17000 ekin = 1.29769272832575 | erot = 1.51347784068601 | epot = -16.0937081607386 | etot = -13.2825375917268 -18000 ekin = 1.48565191084472 | erot = 1.63592970999597 | epot = -16.4041192134335 | etot = -13.2825375925929 -19000 ekin = 1.66750911163292 | erot = 1.77940241938649 | epot = -16.7294491246356 | etot = -13.2825375936162 -20000 ekin = 1.84148924290367 | erot = 1.93695511183614 | epot = -17.0609819484045 | etot = -13.2825375936647 -21000 ekin = 2.02307741366106 | erot = 2.09844265792887 | epot = -17.4040576653927 | etot = -13.2825375938028 -22000 ekin = 2.21183606977167 | erot = 2.26260708947227 | epot = -17.7569807531574 | etot = -13.2825375939135 -23000 ekin = 2.40735468792923 | erot = 2.42817202047232 | epot = -18.1180643024984 | etot = -13.2825375940969 -24000 ekin = 2.60896890448811 | erot = 2.59357882573777 | epot = -18.4850853245068 | etot = -13.2825375942809 -25000 ekin = 2.815801354773 | erot = 2.75706655666979 | epot = -18.8554055059558 | etot = -13.282537594513 -26000 ekin = 3.02680083558447 | erot = 2.91667946897181 | epot = -19.2260178993261 | etot = -13.2825375947698 -27000 ekin = 3.24067707260278 | erot = 3.07027299756425 | epot = -19.5934876652165 | etot = -13.2825375950495 -28000 ekin = 3.45601412953551 | erot = 3.21560615187967 | epot = -19.9541578767284 | etot = -13.2825375953133 -29000 ekin = 3.67136830813179 | erot = 3.35037905822876 | epot = -20.3042849619982 | etot = -13.2825375956377 -30000 ekin = 3.88476027224393 | erot = 3.47208481891771 | epot = -20.6393826871844 | etot = -13.2825375960227 -31000 ekin = 4.09387957878907 | erot = 3.57821385031972 | epot = -20.9546310254505 | etot = -13.2825375963417 -32000 ekin = 4.2966218534583 | erot = 3.6664860653108 | epot = -21.2456455154184 | etot = -13.2825375966493 -33000 ekin = 4.49089153394099 | erot = 3.73482555362516 | epot = -21.5082546845017 | etot = -13.2825375969356 -34000 ekin = 4.67464118182325 | erot = 3.78142516888949 | epot = -21.7386039479011 | etot = -13.2825375971883 -35000 ekin = 4.84586411782109 | erot = 3.80480460777856 | epot = -21.9332063229965 | etot = -13.2825375973968 -36000 ekin = 5.0027094048744 | erot = 3.80394535032719 | epot = -22.0891923527598 | etot = -13.2825375975582 -37000 ekin = 5.14355281474345 | erot = 3.77833709530338 | epot = -22.2044275077127 | etot = -13.2825375976659 -38000 ekin = 5.26699752588952 | erot = 3.72801268545681 | epot = -22.2775478090603 | etot = -13.282537597714 -39000 ekin = 5.37191151713971 | erot = 3.65359747923658 | epot = -22.3080465940747 | etot = -13.2825375976984 -40000 ekin = 5.45746010972539 | erot = 3.55633701588603 | epot = -22.2963347232318 | etot = -13.2825375976204 -41000 ekin = 5.52312188621432 | erot = 3.43809872369872 | epot = -22.2437582073857 | etot = -13.2825375974727 -42000 ekin = 5.56872044212123 | erot = 3.3013527933319 | epot = -22.1526108327172 | etot = -13.2825375972641 -43000 ekin = 5.59443660083054 | erot = 3.14910305123766 | epot = -22.0260772490709 | etot = -13.2825375970027 -44000 ekin = 5.60078634437832 | erot = 2.98477133565166 | epot = -21.8680952767313 | etot = -13.2825375967014 -45000 ekin = 5.58859564323475 | erot = 2.81204277265363 | epot = -21.6831760122637 | etot = -13.2825375963753 -46000 ekin = 5.55896198288938 | erot = 2.6346956216755 | epot = -21.4761952006028 | etot = -13.2825375960379 -47000 ekin = 5.51320424222089 | erot = 2.45646420183095 | epot = -21.2522060397504 | etot = -13.2825375956985 -48000 ekin = 5.45280176988658 | erot = 2.28095947573165 | epot = -21.0162988409789 | etot = -13.2825375953606 -49000 ekin = 5.37933239946777 | erot = 2.11161440403301 | epot = -20.7734843985466 | etot = -13.2825375950459 -50000 ekin = 5.29440598595322 | erot = 1.95156309993227 | epot = -20.5285066806364 | etot = -13.2825375947509 -51000 ekin = 5.19960275040365 | erot = 1.80366343983081 | epot = -20.2858037847169 | etot = -13.2825375944825 -52000 ekin = 5.09244091535893 | erot = 1.66034071449528 | epot = -20.0353192196147 | etot = -13.2825375897605 -53000 ekin = 5.00219098599359 | erot = 1.54003539006203 | epot = -19.8247639698989 | etot = -13.2825375938433 -54000 ekin = 4.9005832952689 | erot = 1.45132465506065 | epot = -19.6344455614694 | etot = -13.2825376111398 -55000 ekin = 4.70838087935279 | erot = 1.38368494594859 | epot = -19.374603433669 | etot = -13.2825376083676 -56000 ekin = 4.44064498303654 | erot = 1.42525549496225 | epot = -19.1484380668512 | etot = -13.2825375888524 -57000 ekin = 4.28012764787381 | erot = 1.59067222265449 | epot = -19.1533374833608 | etot = -13.2825376128325 -58000 ekin = 4.17606446205197 | erot = 1.69269591419354 | epot = -19.1512979674153 | etot = -13.2825375911698 -59000 ekin = 4.06748012934537 | erot = 1.75788112721229 | epot = -19.107898847714 | etot = -13.2825375911564 -60000 ekin = 3.95448823476477 | erot = 1.84391663061692 | epot = -19.0809424565338 | etot = -13.2825375911521 -61000 ekin = 3.83840387031379 | erot = 1.95003019237122 | epot = -19.0709716537089 | etot = -13.2825375910239 -62000 ekin = 3.72130809963139 | erot = 2.0750170389528 | epot = -19.0788627296236 | etot = -13.2825375910394 -63000 ekin = 3.60440089033071 | erot = 2.21773397929691 | epot = -19.1046724606766 | etot = -13.282537591049 -64000 ekin = 3.4889862142993 | erot = 2.37695650761868 | epot = -19.148480312971 | etot = -13.282537591053 -65000 ekin = 3.37647880025376 | erot = 2.55140907448341 | epot = -19.2104254657956 | etot = -13.2825375910584 -66000 ekin = 3.26833067403449 | erot = 2.73974236804954 | epot = -19.2906106331586 | etot = -13.2825375910746 -67000 ekin = 3.16594788215649 | erot = 2.94047174698095 | epot = -19.388957220252 | etot = -13.2825375911146 -68000 ekin = 3.0706053161234 | erot = 3.15188029478479 | epot = -19.5050232021006 | etot = -13.2825375911924 -69000 ekin = 2.98334905059876 | erot = 3.37190853325425 | epot = -19.6377951751748 | etot = -13.2825375913218 -70000 ekin = 2.90492955397934 | erot = 3.59802295152821 | epot = -19.7854900970212 | etot = -13.2825375915136 -71000 ekin = 2.8357237632926 | erot = 3.82715608397267 | epot = -19.9454174390302 | etot = -13.282537591765 -72000 ekin = 2.77568510799032 | erot = 4.05569348668108 | epot = -20.1139161867756 | etot = -13.2825375921042 -73000 ekin = 2.72437405649554 | erot = 4.27929863267833 | epot = -20.2862102816544 | etot = -13.2825375924805 -74000 ekin = 2.68098943200971 | erot = 4.49340310246777 | epot = -20.4569301273593 | etot = -13.2825375928818 -75000 ekin = 2.64445309406174 | erot = 4.69339307185924 | epot = -20.6203837591928 | etot = -13.2825375932718 -76000 ekin = 2.6135541520603 | erot = 4.87501053155987 | epot = -20.7711022772319 | etot = -13.2825375936117 -77000 ekin = 2.58710084062325 | erot = 5.03478939171986 | epot = -20.9044278262174 | etot = -13.2825375938743 -78000 ekin = 2.56403853914047 | erot = 5.17029283960992 | epot = -21.0168689727791 | etot = -13.2825375940288 -79000 ekin = 2.54361120788205 | erot = 5.28037161018718 | epot = -21.1065204121483 | etot = -13.2825375940791 -80000 ekin = 2.52540527324235 | erot = 5.36512720853055 | epot = -21.1730700758027 | etot = -13.2825375940298 -81000 ekin = 2.50929384303282 | erot = 5.42576598242984 | epot = -21.2175974194024 | etot = -13.2825375939398 -82000 ekin = 2.49524917644569 | erot = 5.46414530531101 | epot = -21.2419320755729 | etot = -13.2825375938162 -83000 ekin = 2.48334269593095 | erot = 5.4824203292205 | epot = -21.2483006188452 | etot = -13.2825375936938 -84000 ekin = 2.47365997802566 | erot = 5.48271691205612 | epot = -21.2389144836699 | etot = -13.2825375935881 -85000 ekin = 2.46626808184741 | erot = 5.46691083839012 | epot = -21.2157165137403 | etot = -13.2825375935028 -86000 ekin = 2.46123154184209 | erot = 5.43653398177587 | epot = -21.1803031170847 | etot = -13.2825375934667 -87000 ekin = 2.45852093879021 | erot = 5.39265692383558 | epot = -21.1337154560128 | etot = -13.282537593387 -88000 ekin = 2.45840646060141 | erot = 5.33627030736318 | epot = -21.0772143612568 | etot = -13.2825375932922 -89000 ekin = 2.46146480126854 | erot = 5.26838646846911 | epot = -21.012388863175 | etot = -13.2825375934373 -90000 ekin = 2.46773177835907 | erot = 5.18930366181577 | epot = -20.9395730335201 | etot = -13.2825375933453 -91000 ekin = 2.47726011905689 | erot = 5.09951749277907 | epot = -20.8593152050603 | etot = -13.2825375932243 -92000 ekin = 2.4907426196288 | erot = 5.00022791911722 | epot = -20.7735081318261 | etot = -13.2825375930801 -93000 ekin = 2.50902833057334 | erot = 4.89281259013229 | epot = -20.6843785136299 | etot = -13.2825375929243 -94000 ekin = 2.53301288183049 | erot = 4.77876912035663 | epot = -20.5943195949551 | etot = -13.282537592768 -95000 ekin = 2.56354598704884 | erot = 4.6596420581637 | epot = -20.5057256378358 | etot = -13.2825375926232 -96000 ekin = 2.60133194738592 | erot = 4.53693642149458 | epot = -20.4208059613811 | etot = -13.2825375925006 -97000 ekin = 2.6468471253709 | erot = 4.41204173729102 | epot = -20.341426455067 | etot = -13.2825375924051 -98000 ekin = 2.70029551800313 | erot = 4.28619503995253 | epot = -20.2690281502933 | etot = -13.2825375923376 -99000 ekin = 2.76159183076374 | erot = 4.1604816375425 | epot = -20.2046110606011 | etot = -13.2825375922949 -100000 ekin = 2.83036874776577 | erot = 4.0358752301046 | epot = -20.1487815701413 | etot = -13.2825375922709 -101000 ekin = 2.90599845693998 | erot = 3.9133007754067 | epot = -20.101836824607 | etot = -13.2825375922603 -102000 ekin = 2.98761606367611 | erot = 3.79369343963891 | epot = -20.0638470955759 | etot = -13.2825375922608 -103000 ekin = 3.07413620026815 | erot = 3.67802597580122 | epot = -20.0346997683425 | etot = -13.2825375922731 -104000 ekin = 3.16426099663664 | erot = 3.5672897363664 | epot = -20.0140883253055 | etot = -13.2825375923024 -105000 ekin = 3.25648344622817 | erot = 3.46242766269347 | epot = -20.0014487012771 | etot = -13.2825375923554 -106000 ekin = 3.34909407537385 | erot = 3.36423261094233 | epot = -19.995864278755 | etot = -13.2825375924388 -107000 ekin = 3.44019930697686 | erot = 3.27323316283083 | epot = -19.9959700623653 | etot = -13.2825375925576 -108000 ekin = 3.52775814523643 | erot = 3.18959025645848 | epot = -19.9998859944077 | etot = -13.2825375927128 -109000 ekin = 3.6096400910426 | erot = 3.11302339299944 | epot = -20.005201076944 | etot = -13.282537592902 -110000 ekin = 3.6837038852456 | erot = 3.04277828887611 | epot = -20.0090197672392 | etot = -13.2825375931175 -111000 ekin = 3.74789440567239 | erot = 2.97764201100065 | epot = -20.008074010021 | etot = -13.2825375933479 -112000 ekin = 3.80035415830488 | erot = 2.91600823448545 | epot = -19.998899986368 | etot = -13.2825375935777 -113000 ekin = 3.83954489146462 | erot = 2.8559933088985 | epot = -19.9780757941509 | etot = -13.2825375937878 -114000 ekin = 3.86437452036879 | erot = 2.79560177874322 | epot = -19.9425138930679 | etot = -13.2825375939559 -115000 ekin = 3.87432139555512 | erot = 2.7329343736022 | epot = -19.8897933632162 | etot = -13.2825375940589 -116000 ekin = 3.86954570193501 | erot = 2.66642221950647 | epot = -19.8185055155167 | etot = -13.2825375940752 -117000 ekin = 3.85097050791437 | erot = 2.59505981730791 | epot = -19.7285679191994 | etot = -13.2825375939772 -118000 ekin = 3.82031843896425 | erot = 2.5186641606976 | epot = -19.6215201934443 | etot = -13.2825375937824 -119000 ekin = 3.78008379969966 | erot = 2.43788144963801 | epot = -19.5005028428247 | etot = -13.282537593487 -120000 ekin = 3.73339325084474 | erot = 2.35417060362146 | epot = -19.3701014475778 | etot = -13.2825375931116 -121000 ekin = 3.68379362023552 | erot = 2.26974086129434 | epot = -19.2360720742189 | etot = -13.282537592689 -122000 ekin = 3.63497633455493 | erot = 2.187331073511 | epot = -19.1048450003246 | etot = -13.2825375922586 -123000 ekin = 3.59047168903083 | erot = 2.10992442969239 | epot = -18.9829337105828 | etot = -13.2825375918596 -124000 ekin = 3.55336069064751 | erot = 2.04044947797503 | epot = -18.8763477601473 | etot = -13.2825375915248 -125000 ekin = 3.52605275648501 | erot = 1.98151529341901 | epot = -18.7901056411792 | etot = -13.2825375912752 -126000 ekin = 3.51088386083619 | erot = 1.93492307727733 | epot = -18.7283445290526 | etot = -13.2825375909391 -127000 ekin = 3.51016542665117 | erot = 1.90135594382251 | epot = -18.6940589614207 | etot = -13.282537590947 -128000 ekin = 3.52366007691443 | erot = 1.88146923500183 | epot = -18.6876669021169 | etot = -13.2825375902006 -129000 ekin = 3.52804447870926 | erot = 1.87939379818771 | epot = -18.6899759099317 | etot = -13.2825376330347 -130000 ekin = 3.3912172753683 | erot = 1.9537535440301 | epot = -18.6275084102333 | etot = -13.2825375908349 -131000 ekin = 3.51597185423426 | erot = 2.06600773707507 | epot = -18.8645172230942 | etot = -13.2825376317848 -132000 ekin = 3.65680948155317 | erot = 2.09675964820366 | epot = -19.0361067214645 | etot = -13.2825375917077 -133000 ekin = 3.7826089844419 | erot = 2.11778864665351 | epot = -19.1829352240661 | etot = -13.2825375929707 -134000 ekin = 3.90291219401812 | erot = 2.13993246768579 | epot = -19.3253822549305 | etot = -13.2825375932266 -135000 ekin = 4.01307253292161 | erot = 2.16317596346837 | epot = -19.4587860898094 | etot = -13.2825375934194 -136000 ekin = 4.10942813981098 | erot = 2.18779054238556 | epot = -19.5797562757542 | etot = -13.2825375935576 -137000 ekin = 4.18918244084745 | erot = 2.21413018926333 | epot = -19.6858502237394 | etot = -13.2825375936286 -138000 ekin = 4.2505518072554 | erot = 2.24252417705063 | epot = -19.7756135779478 | etot = -13.2825375936417 -139000 ekin = 4.29264193993074 | erot = 2.27334414892585 | epot = -19.8485236824507 | etot = -13.2825375935941 -140000 ekin = 4.3154298106947 | erot = 2.30704736065629 | epot = -19.9050147648385 | etot = -13.2825375934876 -141000 ekin = 4.31969657449578 | erot = 2.34420108979774 | epot = -19.9464352576252 | etot = -13.2825375933317 -142000 ekin = 4.30689625825177 | erot = 2.38546661972142 | epot = -19.9749004711159 | etot = -13.2825375931427 -143000 ekin = 4.27897643633862 | erot = 2.43154322469966 | epot = -19.9930572539773 | etot = -13.282537592939 -144000 ekin = 4.23817759048806 | erot = 2.48305254316461 | epot = -20.0037677263992 | etot = -13.2825375927466 -145000 ekin = 4.18683687366753 | erot = 2.54040585524244 | epot = -20.009780321492 | etot = -13.2825375925821 -146000 ekin = 4.12722437776044 | erot = 2.60369949546926 | epot = -20.0134614656893 | etot = -13.2825375924596 -147000 ekin = 4.06142641942185 | erot = 2.67262771534978 | epot = -20.0165917271585 | etot = -13.2825375923869 -148000 ekin = 3.99128035690908 | erot = 2.74643868481997 | epot = -20.020256634094 | etot = -13.282537592365 -149000 ekin = 3.91835859675011 | erot = 2.82393987441806 | epot = -20.0248360635573 | etot = -13.2825375923891 -150000 ekin = 3.84399502540833 | erot = 2.90355368904256 | epot = -20.0300863068997 | etot = -13.2825375924488 -151000 ekin = 3.76934462696621 | erot = 2.98342057410539 | epot = -20.0353027936016 | etot = -13.28253759253 -152000 ekin = 3.69546503896268 | erot = 3.06154297168208 | epot = -20.0395456032601 | etot = -13.2825375926153 -153000 ekin = 3.62340677772804 | erot = 3.13595781467784 | epot = -20.0419021850934 | etot = -13.2825375926875 -154000 ekin = 3.55429442921638 | erot = 3.20491770297356 | epot = -20.0417497249215 | etot = -13.2825375927316 -155000 ekin = 3.48935808553542 | erot = 3.267033764948 | epot = -20.0389294432276 | etot = -13.2825375927442 -156000 ekin = 3.42995719397451 | erot = 3.32146386703958 | epot = -20.0339586537004 | etot = -13.2825375926863 -157000 ekin = 3.37758377439308 | erot = 3.3680769357291 | epot = -20.0281983027503 | etot = -13.2825375926282 -158000 ekin = 3.32977839475207 | erot = 3.40502394976649 | epot = -20.0173399361884 | etot = -13.2825375916698 -159000 ekin = 3.28790229188182 | erot = 3.43232801111001 | epot = -20.0027678906269 | etot = -13.2825375876351 -160000 ekin = 3.28279951728226 | erot = 3.4645745488256 | epot = -20.0299116571476 | etot = -13.2825375910398 -161000 ekin = 3.29006841785755 | erot = 3.48756894666592 | epot = -20.060174952488 | etot = -13.2825375879645 -162000 ekin = 3.30320279764929 | erot = 3.5006454181618 | epot = -20.0863858038415 | etot = -13.2825375880305 -163000 ekin = 3.3268044536015 | erot = 3.5070397924055 | epot = -20.1163818341639 | etot = -13.2825375881569 -164000 ekin = 3.35978204864461 | erot = 3.50639799900104 | epot = -20.1487176359757 | etot = -13.2825375883301 -165000 ekin = 3.40052448161875 | erot = 3.49807859199056 | epot = -20.181140662133 | etot = -13.2825375885237 -166000 ekin = 3.44710440323471 | erot = 3.48135096319333 | epot = -20.2109929551299 | etot = -13.2825375887019 -167000 ekin = 3.49756483136592 | erot = 3.45565303648324 | epot = -20.2357554566773 | etot = -13.2825375888282 -168000 ekin = 3.55023572858368 | erot = 3.42084325030349 | epot = -20.2536165677586 | etot = -13.2825375888714 -169000 ekin = 3.60406985696714 | erot = 3.37750569995069 | epot = -20.2641131456955 | etot = -13.2825375887777 -170000 ekin = 3.41798406778751 | erot = 3.07782048145922 | epot = -19.778342066862 | etot = -13.2825375176153 -171000 ekin = 3.24552871157498 | erot = 2.73637390316101 | epot = -19.2644400103033 | etot = -13.2825373955674 -172000 ekin = 3.78367855050775 | erot = 3.07274537488996 | epot = -20.1389614956815 | etot = -13.2825375702838 -173000 ekin = 4.03457273059295 | erot = 3.18336469108423 | epot = -20.5004749222008 | etot = -13.2825375005236 -174000 ekin = 4.14002439985893 | erot = 3.16763893899956 | epot = -20.5902008391742 | etot = -13.2825375003158 -175000 ekin = 4.24061478727453 | erot = 3.15086312051272 | epot = -20.6740154078936 | etot = -13.2825375001064 -176000 ekin = 4.33750550891526 | erot = 3.13552610061259 | epot = -20.7555691095042 | etot = -13.2825374999763 -177000 ekin = 4.43118634626137 | erot = 3.12342668205163 | epot = -20.8371505282951 | etot = -13.2825374999821 -178000 ekin = 4.52112038535783 | erot = 3.11516996838801 | epot = -20.9188278538849 | etot = -13.282537500139 -179000 ekin = 4.60569122910417 | erot = 3.10997891303252 | epot = -20.998207642551 | etot = -13.2825375004143 -180000 ekin = 4.68248742105047 | erot = 3.1058753404107 | epot = -21.0709002621979 | etot = -13.2825375007368 -181000 ekin = 4.74885008880596 | erot = 3.10016969122731 | epot = -21.1315572810529 | etot = -13.2825375010196 -182000 ekin = 4.8025200424072 | erot = 3.09010778323257 | epot = -21.1751653268254 | etot = -13.2825375011856 -183000 ekin = 4.84185836209202 | erot = 3.07355401450771 | epot = -21.1979498780484 | etot = -13.2825375014487 -184000 ekin = 4.86305938218088 | erot = 3.04972947015888 | epot = -21.1953263537842 | etot = -13.2825375014444 -185000 ekin = 4.86484048379678 | erot = 3.01830532387275 | epot = -21.1656833089538 | etot = -13.2825375012843 -186000 ekin = 4.84781115921716 | erot = 2.97987576046156 | epot = -21.1102244206809 | etot = -13.2825375010021 -187000 ekin = 4.81357764335378 | erot = 2.93597501879657 | epot = -21.0320901627985 | etot = -13.2825375006482 -188000 ekin = 4.76439584097053 | erot = 2.8887503176224 | epot = -20.9356836588659 | etot = -13.282537500273 -189000 ekin = 4.70282021343345 | erot = 2.84056846871519 | epot = -20.8259261820667 | etot = -13.282537499918 -190000 ekin = 4.63141632940784 | erot = 2.79367442377921 | epot = -20.7076282527974 | etot = -13.2825374996104 -191000 ekin = 4.55257205219614 | erot = 2.74995133907631 | epot = -20.5850608906324 | etot = -13.28253749936 -192000 ekin = 4.4684144513739 | erot = 2.71080835143519 | epot = -20.461760301973 | etot = -13.2825374991639 -193000 ekin = 4.38080987485654 | erot = 2.67717312167521 | epot = -20.3405204955454 | etot = -13.2825374990136 -194000 ekin = 4.29140314493119 | erot = 2.64952891334815 | epot = -20.223469557183 | etot = -13.2825374989037 -195000 ekin = 4.20164846020117 | erot = 2.62793199519477 | epot = -20.1121179542326 | etot = -13.2825374988367 -196000 ekin = 4.11279973688578 | erot = 2.61197297306555 | epot = -20.0073102087732 | etot = -13.2825374988219 -197000 ekin = 4.02585897192346 | erot = 2.6006960732789 | epot = -19.9090925440713 | etot = -13.2825374988689 -198000 ekin = 3.94151021740631 | erot = 2.59254113732279 | epot = -19.8165888537068 | etot = -13.2825374989777 -199000 ekin = 3.8600892057151 | erot = 2.58539978552207 | epot = -19.7280264903664 | etot = -13.2825374991292 -200000 ekin = 3.78163650515432 | erot = 2.57685633277492 | epot = -19.641030337214 | etot = -13.2825374992847 -201000 ekin = 3.70604145366902 | erot = 2.56461316993936 | epot = -19.5531921230034 | etot = -13.2825374993951 -202000 ekin = 3.63323784111755 | erot = 2.54700321074615 | epot = -19.4627785512822 | etot = -13.2825374994185 -203000 ekin = 3.56337600429993 | erot = 2.52342549129483 | epot = -19.3693389949304 | etot = -13.2825374993357 -204000 ekin = 3.49690618989434 | erot = 2.49455276327548 | epot = -19.2739964523247 | etot = -13.2825374991549 -205000 ekin = 3.4345533876734 | erot = 2.46224574346295 | epot = -19.1793366300441 | etot = -13.2825374989078 -206000 ekin = 3.37721205721461 | erot = 2.42921548153362 | epot = -19.0889650373856 | etot = -13.2825374986374 -207000 ekin = 3.32580575275846 | erot = 2.39854397251164 | epot = -19.0068872236569 | etot = -13.2825374983868 -208000 ekin = 3.28114891016592 | erot = 2.3731881465479 | epot = -18.9368745549049 | etot = -13.2825374981911 -209000 ekin = 3.24383236357031 | erot = 2.35556506548857 | epot = -18.881934927133 | etot = -13.2825374980741 -210000 ekin = 3.21413821976384 | erot = 2.34727297364657 | epot = -18.8439486914573 | etot = -13.2825374980469 -211000 ekin = 3.1919920439607 | erot = 2.34895966766535 | epot = -18.8234892097349 | etot = -13.2825374981088 -212000 ekin = 3.17695628121283 | erot = 2.36032147203272 | epot = -18.8198152514957 | etot = -13.2825374982501 -213000 ekin = 3.16826455951627 | erot = 2.3802017195472 | epot = -18.8310037775173 | etot = -13.2825374984538 -214000 ekin = 3.16489343854745 | erot = 2.40676052174862 | epot = -18.8541914589943 | etot = -13.2825374986982 -215000 ekin = 3.16566474352266 | erot = 2.43769738040411 | epot = -18.8858996228842 | etot = -13.2825374989574 -216000 ekin = 3.16936807503371 | erot = 2.47051711067938 | epot = -18.922422684916 | etot = -13.2825374992029 -217000 ekin = 3.16266988026928 | erot = 2.47868467133945 | epot = -18.9238920507811 | etot = -13.2825374991723 -218000 ekin = 3.17835235865462 | erot = 2.45704329444748 | epot = -18.9179331413782 | etot = -13.2825374882761 -219000 ekin = 3.26524817202182 | erot = 2.48120766962804 | epot = -19.0289933444494 | etot = -13.2825375027995 -220000 ekin = 3.3108366379572 | erot = 2.50602061547593 | epot = -19.0993947418604 | etot = -13.2825374884273 -221000 ekin = 3.33748530919814 | erot = 2.52276996124463 | epot = -19.1427927588605 | etot = -13.2825374884177 -222000 ekin = 3.36243211589585 | erot = 2.53668587910087 | epot = -19.1816554833759 | etot = -13.2825374883791 -223000 ekin = 3.38541896904289 | erot = 2.54888617169885 | epot = -19.2168426290795 | etot = -13.2825374883378 -224000 ekin = 3.40625812508042 | erot = 2.56049920868685 | epot = -19.2492948220808 | etot = -13.2825374883136 -225000 ekin = 3.42484722909655 | erot = 2.57234499865789 | epot = -19.2797297160694 | etot = -13.2825374883149 -226000 ekin = 3.44121067431426 | erot = 2.5847203663376 | epot = -19.3084685289965 | etot = -13.2825374883446 -227000 ekin = 3.45552721377372 | erot = 2.59730386680816 | epot = -19.3353685689828 | etot = -13.2825374884009 -228000 ekin = 3.46810974282108 | erot = 2.60916931207508 | epot = -19.3598165433769 | etot = -13.2825374884807 -229000 ekin = 3.47932676313057 | erot = 2.61888809507148 | epot = -19.3807523467825 | etot = -13.2825374885804 -230000 ekin = 3.48948003513572 | erot = 2.62469570471801 | epot = -19.3967132285493 | etot = -13.2825374886956 -231000 ekin = 3.49867242979287 | erot = 2.62469374220123 | epot = -19.4059036608136 | etot = -13.2825374888195 -232000 ekin = 3.50671171842553 | erot = 2.61706130327851 | epot = -19.4063105106456 | etot = -13.2825374889415 -233000 ekin = 3.51309701132019 | erot = 2.60026316425614 | epot = -19.3958976646192 | etot = -13.2825374890429 -234000 ekin = 3.51712117494225 | erot = 2.57326085610047 | epot = -19.3729195201389 | etot = -13.2825374890961 -235000 ekin = 3.51809173982046 | erot = 2.53573892922922 | epot = -19.336368158117 | etot = -13.2825374890673 -236000 ekin = 3.51562949139228 | erot = 2.48833922691179 | epot = -19.2865062072283 | etot = -13.2825374889242 -237000 ekin = 3.50996386129181 | erot = 2.43285732073755 | epot = -19.2253586706778 | etot = -13.2825374886484 -238000 ekin = 3.50212794781223 | erot = 2.37232394343651 | epot = -19.1569893794947 | etot = -13.2825374882459 -239000 ekin = 3.49397580570105 | erot = 2.3108975006263 | epot = -19.0874107940784 | etot = -13.282537487751 -240000 ekin = 3.48799489984471 | erot = 2.25353771706539 | epot = -19.0240701041317 | etot = -13.2825374872216 -241000 ekin = 3.48694744152127 | erot = 2.20549386842306 | epot = -18.9749787966723 | etot = -13.2825374867279 -242000 ekin = 3.4934176974057 | erot = 2.17169223103266 | epot = -18.947647414778 | etot = -13.2825374863397 -243000 ekin = 3.50935803683896 | erot = 2.15612557817141 | epot = -18.9480211011254 | etot = -13.282537486115 -244000 ekin = 3.53571412219025 | erot = 2.16133426987283 | epot = -18.9795858781565 | etot = -13.2825374860934 -245000 ekin = 3.57218201231882 | erot = 2.18803987534321 | epot = -19.0427593739541 | etot = -13.2825374862921 -246000 ekin = 3.61712090977394 | erot = 2.23496626996872 | epot = -19.1346246664479 | etot = -13.2825374867053 -247000 ekin = 3.66762313707291 | erot = 2.29886938892395 | epot = -19.2490300132999 | etot = -13.282537487303 -248000 ekin = 3.71973304097767 | erot = 2.37479253662205 | epot = -19.3770630656317 | etot = -13.282537488032 -249000 ekin = 3.76879884759244 | erot = 2.45655776432051 | epot = -19.5078941007293 | etot = -13.2825374888163 -250000 ekin = 3.80993596354176 | erot = 2.5374803002976 | epot = -19.6299537534029 | etot = -13.2825374895636 -251000 ekin = 3.83856187827227 | erot = 2.6112453760505 | epot = -19.7323447444996 | etot = -13.2825374901768 -252000 ekin = 3.85094160348931 | erot = 2.67282602420732 | epot = -19.8063051182674 | etot = -13.2825374905708 -253000 ekin = 3.84466267221602 | erot = 2.71927370140011 | epot = -19.8464738643058 | etot = -13.2825374906897 -254000 ekin = 3.81895334833917 | erot = 2.75020964906172 | epot = -19.8517004879211 | etot = -13.2825374905202 -255000 ekin = 3.77477712370886 | erot = 2.76789565653784 | epot = -19.8252102703423 | etot = -13.2825374900956 -256000 ekin = 3.71467746908689 | erot = 2.7768542145932 | epot = -19.7740691731695 | etot = -13.2825374894894 -257000 ekin = 3.64239785971663 | erot = 2.78310854270393 | epot = -19.7080438912214 | etot = -13.2825374888008 -258000 ekin = 3.56234912667125 | erot = 2.79319020432275 | epot = -19.6380768191301 | etot = -13.2825374881361 -259000 ekin = 3.47902170398649 | erot = 2.81309489223277 | epot = -19.5746540838101 | etot = -13.2825374875908 -260000 ekin = 3.39644765746229 | erot = 2.84735592157313 | epot = -19.5263410662708 | etot = -13.2825374872354 -261000 ekin = 3.31779785755677 | erot = 2.89836390677638 | epot = -19.4986992514409 | etot = -13.2825374871077 -262000 ekin = 3.24516405277705 | erot = 2.96601202360051 | epot = -19.4937135635853 | etot = -13.2825374872077 -263000 ekin = 3.179546945306 | erot = 3.04771661067476 | epot = -19.5098010434848 | etot = -13.2825374875041 -264000 ekin = 3.12100159498149 | erot = 3.13875568824824 | epot = -19.5422947711671 | etot = -13.2825374879374 -265000 ekin = 3.06890996951173 | erot = 3.23291804297549 | epot = -19.5843655009186 | etot = -13.2825374884314 -266000 ekin = 3.02230555156918 | erot = 3.3233525253047 | epot = -19.6281955657826 | etot = -13.2825374889087 -267000 ekin = 2.98016989218907 | erot = 3.40345614747432 | epot = -19.6661635289706 | etot = -13.2825374893072 -268000 ekin = 2.94163501488653 | erot = 3.46763177350614 | epot = -19.6918042779846 | etot = -13.2825374895919 -269000 ekin = 2.90604069318559 | erot = 3.5117562623884 | epot = -19.7003344453572 | etot = -13.2825374897832 -270000 ekin = 2.87284037255953 | erot = 3.53329819601925 | epot = -19.688676058427 | etot = -13.2825374898482 -271000 ekin = 2.8415668881788 | erot = 3.53141495904858 | epot = -19.6555193370572 | etot = -13.2825374898299 -272000 ekin = 2.81169493920591 | erot = 3.50673144119824 | epot = -19.6009638701438 | etot = -13.2825374897396 -273000 ekin = 2.78262532285067 | erot = 3.46115906465187 | epot = -19.5263218770816 | etot = -13.282537489579 -274000 ekin = 2.75380981305629 | erot = 3.39781487150763 | epot = -19.4341621738888 | etot = -13.2825374893249 -275000 ekin = 2.7249735792436 | erot = 3.32097131771962 | epot = -19.3284823859411 | etot = -13.2825374889778 -276000 ekin = 2.6963100293489 | erot = 3.23585259467393 | epot = -19.2147001125781 | etot = -13.2825374885553 -277000 ekin = 2.66855210196835 | erot = 3.14826501869141 | epot = -19.0993546087612 | etot = -13.2825374881014 -278000 ekin = 2.64286719085315 | erot = 3.06403640806022 | epot = -18.9894410865903 | etot = -13.282537487677 -279000 ekin = 2.62061028223249 | erot = 2.98836162249181 | epot = -18.8915093920665 | etot = -13.2825374873422 -280000 ekin = 2.60303022005452 | erot = 2.92520891289514 | epot = -18.810776620089 | etot = -13.2825374871393 -281000 ekin = 2.59103448458187 | erot = 2.87693253510413 | epot = -18.7505045067671 | etot = -13.2825374870811 -282000 ekin = 2.58508390620669 | erot = 2.84417540765184 | epot = -18.7117968010092 | etot = -13.2825374871506 -283000 ekin = 2.58523135936813 | erot = 2.82606103956109 | epot = -18.6938298862392 | etot = -13.2825374873099 -284000 ekin = 2.59126091870129 | erot = 2.82059473157291 | epot = -18.6943931377889 | etot = -13.2825374875147 -285000 ekin = 2.60284631077899 | erot = 2.82514472712939 | epot = -18.7105285256372 | etot = -13.2825374877289 -286000 ekin = 2.61964775974011 | erot = 2.83687342635554 | epot = -18.7390586740297 | etot = -13.2825374879341 -287000 ekin = 2.6416789431732 | erot = 2.85285066093716 | epot = -18.7770670922847 | etot = -13.2825374881743 -288000 ekin = 2.6687167813734 | erot = 2.8702293010975 | epot = -18.8214835708707 | etot = -13.2825374883998 -289000 ekin = 2.69931643718338 | erot = 2.88698660757789 | epot = -18.8688405333582 | etot = -13.282537488597 -290000 ekin = 2.73194963658688 | erot = 2.90163654912622 | epot = -18.9161236744781 | etot = -13.282537488765 -291000 ekin = 2.76502957907631 | erot = 2.91324911168519 | epot = -18.9608161796562 | etot = -13.2825374888947 -292000 ekin = 2.79700561900786 | erot = 2.92149576190804 | epot = -19.0010388698871 | etot = -13.2825374889712 -293000 ekin = 2.82654239554868 | erot = 2.92669002283791 | epot = -19.0357699073648 | etot = -13.2825374889783 -294000 ekin = 2.85272969462551 | erot = 2.92951972788748 | epot = -19.064786911459 | etot = -13.282537488946 -295000 ekin = 2.87508597590273 | erot = 2.9311082644752 | epot = -19.0887317291887 | etot = -13.2825374888108 -296000 ekin = 2.8937804752686 | erot = 2.93349300132756 | epot = -19.1098109651871 | etot = -13.2825374885909 -297000 ekin = 2.90976516785128 | erot = 2.93912517174271 | epot = -19.1314278279134 | etot = -13.2825374883194 -298000 ekin = 2.92469477926885 | erot = 2.95047845944604 | epot = -19.1577107267523 | etot = -13.2825374880374 -299000 ekin = 2.94065805823525 | erot = 2.96967690612477 | epot = -19.192872452154 | etot = -13.282537487794 -300000 ekin = 2.95980003469444 | erot = 2.99812642991887 | epot = -19.2404639522491 | etot = -13.2825374876358 -301000 ekin = 2.9839127297722 | erot = 3.03621252497576 | epot = -19.3026627423455 | etot = -13.2825374875976 -302000 ekin = 3.01408971368584 | erot = 3.08312901017938 | epot = -19.3797562115566 | etot = -13.2825374876914 -303000 ekin = 3.05053302665562 | erot = 3.13689255668877 | epot = -19.4699630712467 | etot = -13.2825374879023 -304000 ekin = 3.08584972584791 | erot = 3.19556015973973 | epot = -19.563947375247 | etot = -13.2825374896594 -305000 ekin = 3.11890909070429 | erot = 3.26281224727038 | epot = -19.6642588266134 | etot = -13.2825374886387 -306000 ekin = 3.16699270587699 | erot = 3.33070506272307 | epot = -19.7802352601689 | etot = -13.2825374915688 -307000 ekin = 3.22023032257454 | erot = 3.3799777181521 | epot = -19.8827455298078 | etot = -13.2825374890812 -308000 ekin = 3.2726873966337 | erot = 3.41969099128558 | epot = -19.974915877149 | etot = -13.2825374892298 -309000 ekin = 3.32280425481262 | erot = 3.44976402097258 | epot = -20.0551057651207 | etot = -13.2825374893356 -310000 ekin = 3.36903652740989 | erot = 3.46970323071698 | epot = -20.1212772475628 | etot = -13.282537489436 -311000 ekin = 3.40972253534481 | erot = 3.47940229945176 | epot = -20.1716623243629 | etot = -13.2825374895663 -312000 ekin = 3.44308129109209 | erot = 3.47898447383071 | epot = -20.2046032544282 | etot = -13.2825374895054 -313000 ekin = 3.46879202758971 | erot = 3.47087869841085 | epot = -20.2222082156542 | etot = -13.2825374896536 -314000 ekin = 3.48565385463582 | erot = 3.45582059749585 | epot = -20.2240119419411 | etot = -13.2825374898094 -315000 ekin = 3.49216313291107 | erot = 3.43373104095289 | epot = -20.2084316637861 | etot = -13.2825374899221 -316000 ekin = 3.4873621330349 | erot = 3.4048256725594 | epot = -20.1747252955317 | etot = -13.2825374899373 -317000 ekin = 3.4699413250759 | erot = 3.36841330847627 | epot = -20.1208921250426 | etot = -13.2825374914904 -318000 ekin = 3.43614022048349 | erot = 3.32066657788322 | epot = -20.0393442896741 | etot = -13.2825374913073 -319000 ekin = 3.38694293952412 | erot = 3.26364910698136 | epot = -19.933129537441 | etot = -13.2825374909355 -320000 ekin = 3.32506744212997 | erot = 3.20113650606391 | epot = -19.8087414386369 | etot = -13.282537490443 -321000 ekin = 3.25415482891508 | erot = 3.13766117543029 | epot = -19.6743534942649 | etot = -13.2825374899195 -322000 ekin = 3.17813669787313 | erot = 3.07780020747427 | epot = -19.5384743947971 | etot = -13.2825374894497 -323000 ekin = 3.10066688251982 | erot = 3.0254908818081 | epot = -19.4086952534143 | etot = -13.2825374890864 -324000 ekin = 3.02479637479388 | erot = 2.98355122494391 | epot = -19.2908850885811 | etot = -13.2825374888433 -325000 ekin = 2.95294332411383 | erot = 2.95347420684896 | epot = -19.1889550196676 | etot = -13.2825374887048 -326000 ekin = 2.88706743997792 | erot = 2.93544936652566 | epot = -19.1050542951497 | etot = -13.2825374886462 -327000 ekin = 2.82887581624799 | erot = 2.92851219862454 | epot = -19.0399255035216 | etot = -13.2825374886491 -328000 ekin = 2.77990830068301 | erot = 2.93074772300687 | epot = -18.9931935123953 | etot = -13.2825374887054 -329000 ekin = 2.74145002280153 | erot = 2.9395401663855 | epot = -18.9635276779975 | etot = -13.2825374888105 -330000 ekin = 2.71432845550434 | erot = 2.95189909643542 | epot = -18.948765040893 | etot = -13.2825374889532 -331000 ekin = 2.69870867087714 | erot = 2.96486608415688 | epot = -18.9461122441487 | etot = -13.2825374891147 -332000 ekin = 2.69398517732769 | erot = 2.97593512180702 | epot = -18.9524577884083 | etot = -13.2825374892736 -333000 ekin = 2.69881348537541 | erot = 2.98337443171444 | epot = -18.9647254065019 | etot = -13.282537489412 -334000 ekin = 2.71127609678388 | erot = 2.98637176000176 | epot = -18.9801853463025 | etot = -13.2825374895168 -335000 ekin = 2.72916096429869 | erot = 2.9850116550983 | epot = -18.9967101089713 | etot = -13.2825374895743 -336000 ekin = 2.75032164400772 | erot = 2.98016551096382 | epot = -19.0130246445397 | etot = -13.2825374895682 -337000 ekin = 2.77304615866046 | erot = 2.97336445321142 | epot = -19.0289481013616 | etot = -13.2825374894897 -338000 ekin = 2.79631213711493 | erot = 2.96664518651861 | epot = -19.0454948129846 | etot = -13.2825374893511 -339000 ekin = 2.81982513095444 | erot = 2.96230352229829 | epot = -19.0646661424439 | etot = -13.2825374891912 -340000 ekin = 2.84381599358321 | erot = 2.96250923740585 | epot = -19.0888627200581 | etot = -13.282537489069 -341000 ekin = 2.86861716322387 | erot = 2.96879944354266 | epot = -19.1199540958289 | etot = -13.2825374890623 -342000 ekin = 2.8942330530774 | erot = 2.9815983091965 | epot = -19.1583688514559 | etot = -13.282537489182 -343000 ekin = 2.92230469127694 | erot = 3.00151195978259 | epot = -19.2063541396131 | etot = -13.2825374885536 -344000 ekin = 2.95328542679254 | erot = 3.02739469587761 | epot = -19.263217611886 | etot = -13.2825374892158 -345000 ekin = 2.98288076792924 | erot = 3.0539773023115 | epot = -19.319395560126 | etot = -13.2825374898853 -346000 ekin = 3.00683622806662 | erot = 3.07579634903604 | epot = -19.3651700675394 | etot = -13.2825374904367 -347000 ekin = 3.02168203920098 | erot = 3.08832269782129 | epot = -19.3925422278017 | etot = -13.2825374907794 -348000 ekin = 3.02528371459624 | erot = 3.08873432783917 | epot = -19.3965555333216 | etot = -13.2825374908862 -349000 ekin = 3.01708434472178 | erot = 3.07610751269672 | epot = -19.3757293482069 | etot = -13.2825374907884 -350000 ekin = 2.99803087494797 | erot = 3.05108999688778 | epot = -19.3316583623806 | etot = -13.2825374905448 -351000 ekin = 2.97033325354683 | erot = 3.0153936212866 | epot = -19.2682643650312 | etot = -13.2825374901978 -352000 ekin = 2.9375545389088 | erot = 2.97175102427437 | epot = -19.1918430530028 | etot = -13.2825374898196 -353000 ekin = 2.90330530002109 | erot = 2.9229126111419 | epot = -19.1087554005707 | etot = -13.2825374894077 -354000 ekin = 2.87126755833817 | erot = 2.8717032112567 | epot = -19.0255082585642 | etot = -13.2825374889693 -355000 ekin = 2.8452063966084 | erot = 2.82119115452554 | epot = -18.9489350396508 | etot = -13.2825374885168 -356000 ekin = 2.8287863971617 | erot = 2.77463213289955 | epot = -18.8859560181414 | etot = -13.2825374880802 -357000 ekin = 2.82589501110838 | erot = 2.73507904234315 | epot = -18.8435115424251 | etot = -13.2825374889736 -358000 ekin = 2.83567543256236 | erot = 2.69990343571512 | epot = -18.8181163574533 | etot = -13.2825374891758 -359000 ekin = 2.85413863003171 | erot = 2.66477535390693 | epot = -18.8014514734629 | etot = -13.2825374895243 -360000 ekin = 2.87797108635789 | erot = 2.62716069413247 | epot = -18.7876692705243 | etot = -13.2825374900339 -361000 ekin = 2.90295419334349 | erot = 2.58324525246655 | epot = -18.7687369364383 | etot = -13.2825374906282 -362000 ekin = 2.92446718933245 | erot = 2.52862237257584 | epot = -18.7356270530339 | etot = -13.2825374911256 -363000 ekin = 2.93848759933288 | erot = 2.4598916464099 | epot = -18.6809167370418 | etot = -13.282537491299 -364000 ekin = 2.94271150164537 | erot = 2.37661313123448 | epot = -18.6018621239963 | etot = -13.2825374911165 -365000 ekin = 2.93600170081407 | erot = 2.28250131434272 | epot = -18.5010405056271 | etot = -13.2825374904703 -366000 ekin = 2.91934189957468 | erot = 2.18525996401723 | epot = -18.3871393531676 | etot = -13.2825374895757 -367000 ekin = 2.89548895825523 | erot = 2.09468885645295 | epot = -18.272715303391 | etot = -13.2825374886828 -368000 ekin = 2.86763306547941 | erot = 2.02026878405696 | epot = -18.170439337522 | etot = -13.2825374879856 -369000 ekin = 2.83845106986062 | erot = 1.96931673437145 | epot = -18.0903052917991 | etot = -13.282537487567 -370000 ekin = 2.80963551309293 | erot = 1.9461845593661 | epot = -18.0383575598726 | etot = -13.2825374874135 -371000 ekin = 2.78188668089845 | erot = 1.95235490032886 | epot = -18.0167790686903 | etot = -13.282537487463 -372000 ekin = 2.75518266190969 | erot = 1.98699478725925 | epot = -18.0247149368153 | etot = -13.2825374876464 -373000 ekin = 2.72912880528294 | erot = 2.04757125854723 | epot = -18.059237551743 | etot = -13.2825374879128 -374000 ekin = 2.7032481730958 | erot = 2.13030562163336 | epot = -18.116091282967 | etot = -13.2825374882379 -375000 ekin = 2.67714701016783 | erot = 2.230398201263 | epot = -18.190082700051 | etot = -13.2825374886202 -376000 ekin = 2.65054772278835 | erot = 2.34206662745015 | epot = -18.2751518393088 | etot = -13.2825374890703 -377000 ekin = 2.6232286660267 | erot = 2.4585298333916 | epot = -18.3642959890073 | etot = -13.282537489589 -378000 ekin = 2.59495135703951 | erot = 2.57214449993273 | epot = -18.4496333471167 | etot = -13.2825374901445 -379000 ekin = 2.56546707826761 | erot = 2.67491697597518 | epot = -18.5229215449019 | etot = -13.2825374906591 -380000 ekin = 2.5346614309634 | erot = 2.75950320018496 | epot = -18.5767021221684 | etot = -13.28253749102 -381000 ekin = 2.50280930121805 | erot = 2.820545199185 | epot = -18.6058919915259 | etot = -13.2825374911229 -382000 ekin = 2.470812727732 | erot = 2.85587907291203 | epot = -18.6092292915694 | etot = -13.2825374909253 -383000 ekin = 2.44026108011508 | erot = 2.86702983654261 | epot = -18.5898284071357 | etot = -13.282537490478 -384000 ekin = 2.41324034479816 | erot = 2.85867137366513 | epot = -18.5544492083667 | etot = -13.2825374899034 -385000 ekin = 2.39197367794907 | erot = 2.83724859059171 | epot = -18.5117597578793 | etot = -13.2825374893386 -386000 ekin = 2.37848037079664 | erot = 2.80936838549805 | epot = -18.4703862451731 | etot = -13.2825374888784 -387000 ekin = 2.37440773877127 | erot = 2.78057799552109 | epot = -18.4375232228463 | etot = -13.282537488554 -388000 ekin = 2.38106033998957 | erot = 2.75482980994791 | epot = -18.4184276382837 | etot = -13.2825374883462 -389000 ekin = 2.39952694728403 | erot = 2.73455852134344 | epot = -18.4166229568446 | etot = -13.2825374882171 -390000 ekin = 2.43075796801616 | erot = 2.72108399954165 | epot = -18.4343794556986 | etot = -13.2825374881408 -391000 ekin = 2.47547758104241 | erot = 2.71503282253302 | epot = -18.4730478916951 | etot = -13.2825374881197 -392000 ekin = 2.53389941336453 | erot = 2.7165760791739 | epot = -18.5330129807221 | etot = -13.2825374881837 -393000 ekin = 2.60531467139695 | erot = 2.72543162367493 | epot = -18.6132837834427 | etot = -13.2825374883708 -394000 ekin = 2.68770614221252 | erot = 2.74072420161865 | epot = -18.7109678325333 | etot = -13.2825374887021 -395000 ekin = 2.77757589911151 | erot = 2.76089277951452 | epot = -18.8210061677825 | etot = -13.2825374891565 -396000 ekin = 2.87012638573488 | erot = 2.78383015196109 | epot = -18.9364940273617 | etot = -13.2825374896658 -397000 ekin = 2.95979968457167 | erot = 2.80730760068494 | epot = -19.049644775395 | etot = -13.2825374901384 -398000 ekin = 3.04101675292653 | erot = 2.82953067572568 | epot = -19.1530849191508 | etot = -13.2825374904986 -399000 ekin = 3.10335323688597 | erot = 2.84223393463616 | epot = -19.228124720834 | etot = -13.2825375493118 -400000 ekin = 3.10435999780448 | erot = 2.68059016645162 | epot = -19.0674876235106 | etot = -13.2825374592545 -401000 ekin = 3.39309095567053 | erot = 2.6399790010433 | epot = -19.3156074940173 | etot = -13.2825375373034 -402000 ekin = 3.44106634978254 | erot = 2.65979071672222 | epot = -19.3833945765536 | etot = -13.2825375100489 -403000 ekin = 3.43207406395648 | erot = 2.67998452071647 | epot = -19.3945960946571 | etot = -13.2825375099842 -404000 ekin = 3.40426891788004 | erot = 2.70237957197844 | epot = -19.3891859997704 | etot = -13.2825375099119 -405000 ekin = 3.35933473415418 | erot = 2.72607645469475 | epot = -19.3679486986676 | etot = -13.2825375098187 -406000 ekin = 3.29966540903968 | erot = 2.74995079996642 | epot = -19.3321537187046 | etot = -13.2825375096985 -407000 ekin = 3.22823117978945 | erot = 2.77286165528619 | epot = -19.2836303446341 | etot = -13.2825375095584 -408000 ekin = 3.1483591073605 | erot = 2.79373949031154 | epot = -19.2246361071148 | etot = -13.2825375094427 -409000 ekin = 3.06351542880808 | erot = 2.81131469887469 | epot = -19.1573676369864 | etot = -13.2825375093037 -410000 ekin = 2.97699949578463 | erot = 2.8246267920136 | epot = -19.0841637969997 | etot = -13.2825375092014 -411000 ekin = 2.89165449988321 | erot = 2.83289882079081 | epot = -19.007090829806 | etot = -13.282537509132 -412000 ekin = 2.80978906685915 | erot = 2.83549592234132 | epot = -18.9278224982724 | etot = -13.2825375090719 -413000 ekin = 2.73325536963672 | erot = 2.83215388790773 | epot = -18.8479467665295 | etot = -13.2825375089851 -414000 ekin = 2.66364879693787 | erot = 2.82325639295092 | epot = -18.7694426987271 | etot = -13.2825375088383 -415000 ekin = 2.60253860594386 | erot = 2.81004531903034 | epot = -18.6951214335909 | etot = -13.2825375086167 -416000 ekin = 2.55161661467894 | erot = 2.79464631188373 | epot = -18.6288004348987 | etot = -13.2825375083361 -417000 ekin = 2.51265407607916 | erot = 2.77984605492258 | epot = -18.5750376413351 | etot = -13.2825375103333 -418000 ekin = 2.4733460400696 | erot = 2.77799997552928 | epot = -18.5338835235814 | etot = -13.2825375079825 -419000 ekin = 2.44559608968299 | erot = 2.79655231011318 | epot = -18.5246859081161 | etot = -13.2825375083199 -420000 ekin = 2.44884495810883 | erot = 2.8127677686639 | epot = -18.5441502345376 | etot = -13.2825375077648 -421000 ekin = 2.47134322850907 | erot = 2.8275658566971 | epot = -18.581446593281 | etot = -13.2825375080748 -422000 ekin = 2.50522487691509 | erot = 2.84806830842189 | epot = -18.6358306938666 | etot = -13.2825375085297 -423000 ekin = 2.54673540362963 | erot = 2.87162843047139 | epot = -18.7009013431387 | etot = -13.2825375090377 -424000 ekin = 2.59155452677409 | erot = 2.89540834353099 | epot = -18.7695003797936 | etot = -13.2825375094885 -425000 ekin = 2.63549518710331 | erot = 2.91724946462186 | epot = -18.8352821615182 | etot = -13.282537509793 -426000 ekin = 2.67515430282142 | erot = 2.9363216769118 | epot = -18.8940134896421 | etot = -13.2825375099089 -427000 ekin = 2.70835356710237 | erot = 2.95332774897657 | epot = -18.9442188259222 | etot = -13.2825375098433 -428000 ekin = 2.73429370856415 | erot = 2.97029523904671 | epot = -18.9871264572452 | etot = -13.2825375096344 -429000 ekin = 2.75344687777166 | erot = 2.99015713230311 | epot = -19.0261415194056 | etot = -13.2825375093308 -430000 ekin = 2.76726512075389 | erot = 3.01631311482664 | epot = -19.0661157445654 | etot = -13.2825375089849 -431000 ekin = 2.77776520583174 | erot = 3.05220345438128 | epot = -19.1125061688761 | etot = -13.282537508663 -432000 ekin = 2.78700254671475 | erot = 3.10077153002521 | epot = -19.1703115851965 | etot = -13.2825375084566 -433000 ekin = 2.79644099945107 | erot = 3.16368547120708 | epot = -19.2426639791351 | etot = -13.2825375084769 -434000 ekin = 2.80629528100655 | erot = 3.24036053937453 | epot = -19.3291933292032 | etot = -13.2825375088222 -435000 ekin = 2.81503854861979 | erot = 3.32707633254736 | epot = -19.4246523906905 | etot = -13.2825375095233 -436000 ekin = 2.81936003427121 | erot = 3.41666372805949 | epot = -19.5185612728238 | etot = -13.2825375104931 -437000 ekin = 2.81480689570261 | erot = 3.4992068109881 | epot = -19.5965512182087 | etot = -13.282537511518 -438000 ekin = 2.79709037799446 | erot = 3.56380823491998 | epot = -19.6434361252458 | etot = -13.2825375123314 -439000 ekin = 2.76357573484127 | erot = 3.60097663046949 | epot = -19.6470898780263 | etot = -13.2825375127155 -440000 ekin = 2.71419714341147 | erot = 3.60475935377896 | epot = -19.6014940098203 | etot = -13.2825375126299 -441000 ekin = 2.65147586146302 | erot = 3.5735068280095 | epot = -19.5075202016404 | etot = -13.2825375121679 -442000 ekin = 2.57978868208042 | erot = 3.50949061111538 | epot = -19.3718168046633 | etot = -13.2825375114675 -443000 ekin = 2.5045655875428 | erot = 3.41786741963772 | epot = -19.2049705178136 | etot = -13.2825375106331 -444000 ekin = 2.4318529905012 | erot = 3.30558723791353 | epot = -19.0199777381389 | etot = -13.2825375097241 -445000 ekin = 2.36817510309247 | erot = 3.18052048206526 | epot = -18.8312330939434 | etot = -13.2825375087857 -446000 ekin = 2.32036350430697 | erot = 3.05081891042797 | epot = -18.6537199226 | etot = -13.2825375078651 -447000 ekin = 2.29507009388122 | erot = 2.92434156857507 | epot = -18.5019491695335 | etot = -13.2825375070773 -448000 ekin = 2.29792306266074 | erot = 2.80795199469404 | epot = -18.3884125638663 | etot = -13.2825375065115 -449000 ekin = 2.33256968728711 | erot = 2.7069587718276 | epot = -18.3220659653791 | etot = -13.2825375062644 -450000 ekin = 2.39980570006952 | erot = 2.62453468442755 | epot = -18.3068778908976 | etot = -13.2825375064006 -451000 ekin = 2.49706752601316 | erot = 2.56128240619122 | epot = -18.340887439138 | etot = -13.2825375069336 -452000 ekin = 2.61842576959522 | erot = 2.51510244033024 | epot = -18.4160657177069 | etot = -13.2825375077814 -453000 ekin = 2.75505822099767 | erot = 2.4815699152751 | epot = -18.5191656452272 | etot = -13.2825375089544 -454000 ekin = 2.89583245289786 | erot = 2.45420794645489 | epot = -18.6325779096516 | etot = -13.2825375102988 -455000 ekin = 3.02803920575135 | erot = 2.42568753015633 | epot = -18.7362642475679 | etot = -13.2825375116602 -456000 ekin = 3.13847091958599 | erot = 2.38932191986764 | epot = -18.8103303522241 | etot = -13.2825375127704 -457000 ekin = 3.21547363213364 | erot = 2.34093725375183 | epot = -18.838948399153 | etot = -13.2825375132675 -458000 ekin = 3.2519255084935 | erot = 2.28077893488055 | epot = -18.8152419562781 | etot = -13.282537512904 -459000 ekin = 3.24761130317629 | erot = 2.2142990448528 | epot = -18.7444478597993 | etot = -13.2825375117702 -460000 ekin = 3.20922400631774 | erot = 2.15086461862506 | epot = -18.6426261351955 | etot = -13.2825375102527 -461000 ekin = 3.14796311212567 | erot = 2.10092694609436 | epot = -18.5314275669974 | etot = -13.2825375087774 -462000 ekin = 3.07634336772018 | erot = 2.07329933809505 | epot = -18.4321802134275 | etot = -13.2825375076122 -463000 ekin = 3.00570913410551 | erot = 2.0736740452441 | epot = -18.3619206862057 | etot = -13.2825375068561 -464000 ekin = 2.94485829968431 | erot = 2.104311840005 | epot = -18.3317076462087 | etot = -13.2825375065194 -465000 ekin = 2.89946798282509 | erot = 2.16425406359513 | epot = -18.3462595530094 | etot = -13.2825375065892 -466000 ekin = 2.87195252748384 | erot = 2.24955307492882 | epot = -18.4040431094629 | etot = -13.2825375070502 -467000 ekin = 2.86158324929155 | erot = 2.35338924278566 | epot = -18.4975099999498 | etot = -13.2825375078726 -468000 ekin = 2.86493243611462 | erot = 2.46640127712313 | epot = -18.6138712220354 | etot = -13.2825375087976 -469000 ekin = 2.87700241085683 | erot = 2.57824581699685 | epot = -18.7377857379574 | etot = -13.2825375101037 -470000 ekin = 2.89115454215717 | erot = 2.6760619901597 | epot = -18.8497540436439 | etot = -13.2825375113271 -471000 ekin = 2.90087699699639 | erot = 2.74765202472445 | epot = -18.9310665339225 | etot = -13.2825375122017 -472000 ekin = 2.90129360657261 | erot = 2.78442288107442 | epot = -18.968254000156 | etot = -13.282537512509 -473000 ekin = 2.89014262488401 | erot = 2.78350866548211 | epot = -18.9561888025525 | etot = -13.2825375121863 -474000 ekin = 2.86798455519513 | erot = 2.74843722227868 | epot = -18.8989592888434 | etot = -13.2825375113696 -475000 ekin = 2.83751222123448 | erot = 2.68789202058937 | epot = -18.8079417521561 | etot = -13.2825375103323 -476000 ekin = 2.80225697256735 | erot = 2.6131130536835 | epot = -18.6979075356112 | etot = -13.2825375093603 -477000 ekin = 2.76525060538104 | erot = 2.5351054311932 | epot = -18.5828935452201 | etot = -13.2825375086459 -478000 ekin = 2.72814283270942 | erot = 2.46266477167759 | epot = -18.4733451126352 | etot = -13.2825375082482 -479000 ekin = 2.69099471856512 | erot = 2.40160392944764 | epot = -18.3751361561287 | etot = -13.282537508116 -480000 ekin = 2.65266810495577 | erot = 2.35496214915267 | epot = -18.2901677622972 | etot = -13.2825375081888 -481000 ekin = 2.61144235513308 | erot = 2.32364519373199 | epot = -18.2176250571285 | etot = -13.2825375082635 -482000 ekin = 2.56577673011677 | erot = 2.30767778315765 | epot = -18.1559920215987 | etot = -13.2825375083243 -483000 ekin = 2.51481850303814 | erot = 2.3066085334913 | epot = -18.1039645448551 | etot = -13.2825375083257 -484000 ekin = 2.4583813285785 | erot = 2.31984500682984 | epot = -18.0607638434006 | etot = -13.2825375079923 -485000 ekin = 2.37536403472682 | erot = 2.30798475217265 | epot = -17.9658863028417 | etot = -13.2825375159423 -486000 ekin = 2.31029787366189 | erot = 2.2748698765298 | epot = -17.8677052455195 | etot = -13.2825374953278 -487000 ekin = 2.35903895729104 | erot = 2.35840823836807 | epot = -17.999984715744 | etot = -13.2825375200849 -488000 ekin = 2.35207405530543 | erot = 2.45495770512307 | epot = -18.0895692764582 | etot = -13.2825375160297 -489000 ekin = 2.32025825392693 | erot = 2.54616767543756 | epot = -18.1489634454321 | etot = -13.2825375160676 -490000 ekin = 2.29515153865843 | erot = 2.64227715700559 | epot = -18.2199662119985 | etot = -13.2825375163345 -491000 ekin = 2.2772449984618 | erot = 2.73950547065074 | epot = -18.2992879857204 | etot = -13.2825375166078 -492000 ekin = 2.26670396933619 | erot = 2.83351832941017 | epot = -18.3827598156809 | etot = -13.2825375169346 -493000 ekin = 2.26314468313945 | erot = 2.91977614256862 | epot = -18.4654583429805 | etot = -13.2825375172724 -494000 ekin = 2.26577113860128 | erot = 2.99399214337922 | epot = -18.5423007995586 | etot = -13.2825375175781 -495000 ekin = 2.27355094490557 | erot = 3.05259857148999 | epot = -18.6086870342097 | etot = -13.2825375178141 -496000 ekin = 2.28538641730899 | erot = 3.09313022190335 | epot = -18.6610541571706 | etot = -13.2825375179582 -497000 ekin = 2.3002347482288 | erot = 3.1144407210763 | epot = -18.6972129873049 | etot = -13.2825375179998 -498000 ekin = 2.3171936593925 | erot = 3.11678508300488 | epot = -18.7165162603363 | etot = -13.2825375179389 -499000 ekin = 2.33554254161235 | erot = 3.10178716719771 | epot = -18.7198672265934 | etot = -13.2825375177834 -500000 ekin = 2.31317350059265 | erot = 3.05449093047628 | epot = -18.6502019677268 | etot = -13.2825375366579 -501000 ekin = 2.31231722972123 | erot = 3.00810318076113 | epot = -18.6029579372101 | etot = -13.2825375267278 -502000 ekin = 2.3899963895355 | erot = 2.98467042894116 | epot = -18.657204342111 | etot = -13.2825375236343 -503000 ekin = 2.41312387633379 | erot = 2.93091691357846 | epot = -18.6265783132594 | etot = -13.2825375233471 -504000 ekin = 2.43600229237452 | erot = 2.88130858481333 | epot = -18.5998484003212 | etot = -13.2825375231333 -505000 ekin = 2.45757791196529 | erot = 2.8401186666586 | epot = -18.5802341016713 | etot = -13.2825375230474 -506000 ekin = 2.47627134224398 | erot = 2.81025901806717 | epot = -18.5690678834509 | etot = -13.2825375231397 -507000 ekin = 2.48985246050699 | erot = 2.79268587932984 | epot = -18.5650758632795 | etot = -13.2825375234427 -508000 ekin = 2.49542483825493 | erot = 2.78597986937444 | epot = -18.5639422315766 | etot = -13.2825375239472 -509000 ekin = 2.48963204750428 | erot = 2.78630577995571 | epot = -18.5584753520407 | etot = -13.2825375245807 -510000 ekin = 2.4691743887688 | erot = 2.78796571282341 | epot = -18.5396776267959 | etot = -13.2825375252037 -511000 ekin = 2.43159454918128 | erot = 2.78459744696608 | epot = -18.4987295217946 | etot = -13.2825375256472 -512000 ekin = 2.37609227916261 | erot = 2.77073697944887 | epot = -18.4293667843926 | etot = -13.2825375257811 -513000 ekin = 2.30402039322225 | erot = 2.74317280237148 | epot = -18.3297307211636 | etot = -13.2825375255699 -514000 ekin = 2.21884081242786 | erot = 2.7015541486614 | epot = -18.2029324861651 | etot = -13.2825375250758 -515000 ekin = 2.12561338171218 | erot = 2.64810551843191 | epot = -18.056256424559 | etot = -13.2825375244149 -516000 ekin = 2.03029958566718 | erot = 2.58673985991495 | epot = -17.8995769692823 | etot = -13.2825375237002 -517000 ekin = 1.93914577197132 | erot = 2.5220605431355 | epot = -17.7437438381168 | etot = -13.28253752301 -518000 ekin = 1.85826662413893 | erot = 2.45858700715527 | epot = -17.5993911536849 | etot = -13.2825375223908 -519000 ekin = 1.79333215326611 | erot = 2.40035341708905 | epot = -17.476223092216 | etot = -13.2825375218608 -520000 ekin = 1.74929005171215 | erot = 2.35078235677519 | epot = -17.3826099299227 | etot = -13.2825375214353 -521000 ekin = 1.73007209347361 | erot = 2.31266171841647 | epot = -17.3252713330271 | etot = -13.282537521137 -522000 ekin = 1.73822781685003 | erot = 2.28811557190088 | epot = -17.3088809097447 | etot = -13.2825375209937 -523000 ekin = 1.77456624775216 | erot = 2.27850834583591 | epot = -17.3356121146208 | etot = -13.2825375210327 -524000 ekin = 1.8379045851724 | erot = 2.28429322274985 | epot = -17.4047353291923 | etot = -13.28253752127 -525000 ekin = 1.92500868751529 | erot = 2.30484700359158 | epot = -17.5123932128129 | etot = -13.282537521706 -526000 ekin = 2.03075780261764 | erot = 2.33833465322237 | epot = -17.6516299781653 | etot = -13.2825375223253 -527000 ekin = 2.14850843909257 | erot = 2.38164040104111 | epot = -17.8126863632292 | etot = -13.2825375230955 -528000 ekin = 2.2706009665318 | erot = 2.43041424714547 | epot = -17.9835527376429 | etot = -13.2825375239656 -529000 ekin = 2.38896012867467 | erot = 2.47931387509597 | epot = -18.150811528629 | etot = -13.2825375248584 -530000 ekin = 2.4957694053979 | erot = 2.52254117019752 | epot = -18.3008481012612 | etot = -13.2825375256658 -531000 ekin = 2.58420744224834 | erot = 2.55472238423688 | epot = -18.4214673527446 | etot = -13.2825375262593 -532000 ekin = 2.64918587021021 | erot = 2.57201883159204 | epot = -18.5037422283274 | etot = -13.2825375265252 -533000 ekin = 2.68793333158334 | erot = 2.57313230806675 | epot = -18.5436031660632 | etot = -13.2825375264131 -534000 ekin = 2.7002120821811 | erot = 2.55975253143246 | epot = -18.5425021395846 | etot = -13.2825375259711 -535000 ekin = 2.68802701636055 | erot = 2.5361501485681 | epot = -18.5067146902622 | etot = -13.2825375253335 -536000 ekin = 2.65489019113613 | erot = 2.50801671119336 | epot = -18.4454444269979 | etot = -13.2825375246684 -537000 ekin = 2.60490332064252 | erot = 2.481023337825 | epot = -18.3684641825809 | etot = -13.2825375241133 -538000 ekin = 2.54198784535114 | erot = 2.45965628954573 | epot = -18.2841816578421 | etot = -13.2825375229452 -539000 ekin = 2.47150013363699 | erot = 2.44756195577151 | epot = -18.2015996123808 | etot = -13.2825375229723 -540000 ekin = 2.39647534123056 | erot = 2.44525435897827 | epot = -18.124267223265 | etot = -13.2825375230561 -541000 ekin = 2.31786635163547 | erot = 2.45130088246703 | epot = -18.0517047572224 | etot = -13.2825375231199 -542000 ekin = 2.23702678127242 | erot = 2.46423888155736 | epot = -17.9838031859226 | etot = -13.2825375230928 -543000 ekin = 2.15612181944835 | erot = 2.4831366740889 | epot = -17.9217960164714 | etot = -13.2825375229342 -544000 ekin = 2.07836492813028 | erot = 2.50789688702757 | epot = -17.8687993378082 | etot = -13.2825375226504 -545000 ekin = 2.0079425836599 | erot = 2.5391884088184 | epot = -17.8296685147796 | etot = -13.2825375223013 -546000 ekin = 1.94957099406152 | erot = 2.57800819606447 | epot = -17.8101167121046 | etot = -13.2825375219786 -547000 ekin = 1.90776242425117 | erot = 2.62501532095444 | epot = -17.8153152669927 | etot = -13.2825375217871 -548000 ekin = 1.88600984704774 | erot = 2.67988146407457 | epot = -17.8484288329186 | etot = -13.2825375217963 -549000 ekin = 1.88615242684612 | erot = 2.7409037562111 | epot = -17.90959370508 | etot = -13.2825375220228 -550000 ekin = 1.90811801075785 | erot = 2.80501593008068 | epot = -17.9956714632668 | etot = -13.2825375224283 -551000 ekin = 1.95008337619707 | erot = 2.8681680442257 | epot = -18.1007889433631 | etot = -13.2825375229403 -552000 ekin = 2.00893649348012 | erot = 2.92590890431006 | epot = -18.2173829212704 | etot = -13.2825375234803 -553000 ekin = 2.08084803908336 | erot = 2.97396311014114 | epot = -18.3373486732109 | etot = -13.2825375239864 -554000 ekin = 2.16178844740114 | erot = 3.00865361320263 | epot = -18.452979585024 | etot = -13.2825375244202 -555000 ekin = 2.24792031028555 | erot = 3.02713377655537 | epot = -18.5575916115995 | etot = -13.2825375247586 -556000 ekin = 2.3358895304513 | erot = 3.02749801452678 | epot = -18.6459250699588 | etot = -13.2825375249808 -557000 ekin = 2.42273135016537 | erot = 3.0079937814166 | epot = -18.7132626569264 | etot = -13.2825375253445 -558000 ekin = 2.50467530617043 | erot = 2.96457109815147 | epot = -18.7517839296998 | etot = -13.2825375253779 -559000 ekin = 2.57989829545908 | erot = 2.89795083555213 | epot = -18.7603866561733 | etot = -13.2825375251621 -560000 ekin = 2.64819333039288 | erot = 2.81150114191978 | epot = -18.742231997059 | etot = -13.2825375247463 -561000 ekin = 2.7104101471449 | erot = 2.71050571098959 | epot = -18.7034533823758 | etot = -13.2825375242413 -562000 ekin = 2.76764108182985 | erot = 2.60142670489701 | epot = -18.6516053104994 | etot = -13.2825375237726 -563000 ekin = 2.8204133217691 | erot = 2.4909454000306 | epot = -18.5938962452166 | etot = -13.2825375234169 -564000 ekin = 2.86835957175242 | erot = 2.38512022714126 | epot = -18.536017322071 | etot = -13.2825375231773 -565000 ekin = 2.91050556249757 | erot = 2.28886993106156 | epot = -18.481913016576 | etot = -13.2825375230169 -566000 ekin = 2.94583619535282 | erot = 2.20572382115438 | epot = -18.4340975394231 | etot = -13.2825375229159 -567000 ekin = 2.97364576055568 | erot = 2.13764971286302 | epot = -18.3938329963098 | etot = -13.2825375228911 -568000 ekin = 2.99348659090309 | erot = 2.08490808296841 | epot = -18.360932196845 | etot = -13.2825375229735 -569000 ekin = 3.00487691646457 | erot = 2.04604350397463 | epot = -18.3334579436043 | etot = -13.2825375231651 -570000 ekin = 3.00710556181106 | erot = 2.01819764944608 | epot = -18.3078407346813 | etot = -13.2825375234241 -571000 ekin = 2.99930468666728 | erot = 1.99774357921139 | epot = -18.2795857895585 | etot = -13.2825375236798 -572000 ekin = 2.98076231237764 | erot = 1.98107714037278 | epot = -18.2443769766043 | etot = -13.2825375238539 -573000 ekin = 2.95134611354571 | erot = 1.96535938859269 | epot = -18.1992430260208 | etot = -13.2825375238824 -574000 ekin = 2.91190615156914 | erot = 1.94906161393782 | epot = -18.1435052892334 | etot = -13.2825375237264 -575000 ekin = 2.86455063783071 | erot = 1.93223482559859 | epot = -18.079322986811 | etot = -13.2825375233817 -576000 ekin = 2.81270724054619 | erot = 1.91646454104923 | epot = -18.0117093044799 | etot = -13.2825375228844 -577000 ekin = 2.76090536128439 | erot = 1.9045038205141 | epot = -17.9479467041077 | etot = -13.2825375223092 -578000 ekin = 2.71428886858076 | erot = 1.89991544416371 | epot = -17.8967418344083 | etot = -13.2825375216638 -579000 ekin = 2.67747364109253 | erot = 1.90598531718256 | epot = -17.8659964795852 | etot = -13.2825375213101 -580000 ekin = 2.65399321096934 | erot = 1.92422800253644 | epot = -17.8607587346238 | etot = -13.282537521118 -581000 ekin = 2.64614770784911 | erot = 1.95489680824256 | epot = -17.883582037231 | etot = -13.2825375211393 -582000 ekin = 2.65445309232027 | erot = 1.99685469220196 | epot = -17.9338453059165 | etot = -13.2825375213943 -583000 ekin = 2.67733631605306 | erot = 2.04763712313085 | epot = -18.0075109610395 | etot = -13.2825375218556 -584000 ekin = 2.71054840601244 | erot = 2.10372916960457 | epot = -18.0968150982853 | etot = -13.2825375226683 -585000 ekin = 2.74737763681928 | erot = 2.16073411835811 | epot = -18.1906492785603 | etot = -13.282537523383 -586000 ekin = 2.7813786998355 | erot = 2.21419390100359 | epot = -18.2781101248089 | etot = -13.2825375239698 -587000 ekin = 2.80697388603962 | erot = 2.26053952382245 | epot = -18.3500509341984 | etot = -13.2825375243363 -588000 ekin = 2.82026432869703 | erot = 2.29760845660022 | epot = -18.4004103097634 | etot = -13.2825375244661 -589000 ekin = 2.81926713936076 | erot = 2.32471340247167 | epot = -18.4265180662398 | etot = -13.2825375244073 -590000 ekin = 2.80363912211435 | erot = 2.34232144628174 | epot = -18.4284980926317 | etot = -13.2825375242356 -591000 ekin = 2.77414618244973 | erot = 2.35158565792353 | epot = -18.4082693643883 | etot = -13.282537524015 -592000 ekin = 2.73214162068033 | erot = 2.35397672704535 | epot = -18.3686558715069 | etot = -13.2825375237812 -593000 ekin = 2.67919893301821 | erot = 2.35111989741865 | epot = -18.3128563539823 | etot = -13.2825375235455 -594000 ekin = 2.61691997575019 | erot = 2.34478637079319 | epot = -18.2442438698508 | etot = -13.2825375233074 -595000 ekin = 2.54687226698967 | erot = 2.33692048100541 | epot = -18.1663302710608 | etot = -13.2825375230657 -596000 ekin = 2.47060065847364 | erot = 2.32961421031687 | epot = -18.0827523916134 | etot = -13.2825375228228 -597000 ekin = 2.38967001316585 | erot = 2.32500896595718 | epot = -17.9972165017067 | etot = -13.2825375225837 -598000 ekin = 2.30571268082223 | erot = 2.32515834060408 | epot = -17.9134085437803 | etot = -13.282537522354 -599000 ekin = 2.22046028550116 | erot = 2.33189649118178 | epot = -17.8348942988225 | etot = -13.2825375221395 -600000 ekin = 2.13574370490705 | erot = 2.34673734057022 | epot = -17.7650185674242 | etot = -13.2825375219469 -601000 ekin = 2.05345123937653 | erot = 2.37080533030337 | epot = -17.7067940914646 | etot = -13.2825375217847 -602000 ekin = 1.97544542053429 | erot = 2.40478648031343 | epot = -17.6627694225103 | etot = -13.2825375216626 -603000 ekin = 1.9034510520118 | erot = 2.44889273156788 | epot = -17.6348813051703 | etot = -13.2825375215906 -604000 ekin = 1.83893895945378 | erot = 2.50284547570514 | epot = -17.6243219567308 | etot = -13.2825375215719 -605000 ekin = 1.78304137655287 | erot = 2.56590806869957 | epot = -17.6314869668566 | etot = -13.2825375216041 -606000 ekin = 1.736517005622 | erot = 2.63697396084372 | epot = -17.6560284881414 | etot = -13.2825375216757 -607000 ekin = 1.69978182226254 | erot = 2.71471645486191 | epot = -17.6970357988931 | etot = -13.2825375217686 -608000 ekin = 1.67299629743623 | erot = 2.79777529958915 | epot = -17.7533091188892 | etot = -13.2825375218638 -609000 ekin = 1.65617951190665 | erot = 2.88492902630375 | epot = -17.8236460601579 | etot = -13.2825375219475 -610000 ekin = 1.64931072740771 | erot = 2.97519912008037 | epot = -17.9070473695038 | etot = -13.2825375220157 -611000 ekin = 1.65238727025306 | erot = 3.06785620899647 | epot = -18.0027810013235 | etot = -13.2825375220739 -612000 ekin = 1.66542824834998 | erot = 3.16233835695483 | epot = -18.1103041274379 | etot = -13.2825375221331 -613000 ekin = 1.68843555860806 | erot = 3.25812385028217 | epot = -18.229096931095 | etot = -13.2825375222048 -614000 ekin = 1.72133601882631 | erot = 3.35460405562833 | epot = -18.3584775967531 | etot = -13.2825375222984 -615000 ekin = 1.76392386055006 | erot = 3.45098117167973 | epot = -18.4974425546512 | etot = -13.2825375224214 -616000 ekin = 1.81580855352879 | erot = 3.54618284211553 | epot = -18.6445289182269 | etot = -13.2825375225826 -617000 ekin = 1.87635766444892 | erot = 3.63876572292309 | epot = -18.7976609101672 | etot = -13.2825375227952 -618000 ekin = 1.94461656663335 | erot = 3.72678561706335 | epot = -18.9539397067739 | etot = -13.2825375230772 -619000 ekin = 2.01919440946448 | erot = 3.80764383017264 | epot = -19.1093757630845 | etot = -13.2825375234473 -620000 ekin = 2.09812821732459 | erot = 3.87796751089518 | epot = -19.258633252134 | etot = -13.2825375239142 -621000 ekin = 2.17876896452369 | erot = 3.9336243470245 | epot = -19.3949308360123 | etot = -13.2825375244641 -622000 ekin = 2.25776112944306 | erot = 3.96997899371136 | epot = -19.5102776482054 | etot = -13.282537525051 -623000 ekin = 2.33118920319666 | erot = 3.98244070312544 | epot = -19.5961674319216 | etot = -13.2825375255995 -624000 ekin = 2.39492361710553 | erot = 3.96722578269959 | epot = -19.6446869258275 | etot = -13.2825375260223 -625000 ekin = 2.445122210933 | erot = 3.92212025382369 | epot = -19.6497799910047 | etot = -13.282537526248 -626000 ekin = 2.47876984838125 | erot = 3.84697362716387 | epot = -19.6082810017884 | etot = -13.2825375262432 -627000 ekin = 2.49411681790099 | erot = 3.74375083248538 | epot = -19.5204051764041 | etot = -13.2825375260178 -628000 ekin = 2.49092177716844 | erot = 3.61617309043397 | epot = -19.3896323932121 | etot = -13.2825375256096 -629000 ekin = 2.47048208783205 | erot = 3.46915451631132 | epot = -19.2221741292085 | etot = -13.2825375250651 -630000 ekin = 2.43548970061162 | erot = 3.30827690351569 | epot = -19.0263041285523 | etot = -13.282537524425 -631000 ekin = 2.38975948996613 | erot = 3.13944249320995 | epot = -18.8117395069008 | etot = -13.2825375237248 -632000 ekin = 2.33785618698542 | erot = 2.96869689909723 | epot = -18.5890906090837 | etot = -13.2825375230011 -633000 ekin = 2.28462964544115 | erot = 2.80211551086663 | epot = -18.3692826786082 | etot = -13.2825375223005 -634000 ekin = 2.23467746223165 | erot = 2.64563252187923 | epot = -18.1628475057907 | etot = -13.2825375216799 -635000 ekin = 2.15322765543132 | erot = 2.47835094336846 | epot = -17.9141161495184 | etot = -13.2825375507186 -636000 ekin = 2.04549908133069 | erot = 2.31412508405115 | epot = -17.6421616868109 | etot = -13.2825375214291 -637000 ekin = 2.11104805175097 | erot = 2.29419960731515 | epot = -17.6877852052413 | etot = -13.2825375461752 -638000 ekin = 2.16990019917156 | erot = 2.2679567393031 | epot = -17.7203944764658 | etot = -13.2825375379911 -639000 ekin = 2.15825321743296 | erot = 2.17815663923705 | epot = -17.618947382456 | etot = -13.282537525786 -640000 ekin = 2.18911467644369 | erot = 2.15600946831685 | epot = -17.627661668769 | etot = -13.2825375240084 -641000 ekin = 2.26653815123457 | erot = 2.22106973674797 | epot = -17.7701454241734 | etot = -13.2825375361909 -642000 ekin = 2.3144469471055 | erot = 2.28426426145084 | epot = -17.8812487361676 | etot = -13.2825375276113 -643000 ekin = 2.32966846054207 | erot = 2.32625113868682 | epot = -17.9384571273534 | etot = -13.2825375281245 -644000 ekin = 2.33971908606118 | erot = 2.36941556717976 | epot = -17.9916721817351 | etot = -13.2825375284942 -645000 ekin = 2.34497836839587 | erot = 2.40804261253567 | epot = -18.0355585095904 | etot = -13.2825375286589 -646000 ekin = 2.34716147917123 | erot = 2.43809135045114 | epot = -18.0677903582286 | etot = -13.2825375286062 -647000 ekin = 2.34901351981608 | erot = 2.45765540472021 | epot = -18.0892064529145 | etot = -13.2825375283782 -648000 ekin = 2.35429037962735 | erot = 2.46814608869922 | epot = -18.104973996447 | etot = -13.2825375281204 -649000 ekin = 2.36637490476275 | erot = 2.47306901795835 | epot = -18.1219814507637 | etot = -13.2825375280426 -650000 ekin = 2.38594651024424 | erot = 2.47280388235694 | epot = -18.1412879205825 | etot = -13.2825375279813 -651000 ekin = 2.41290732393566 | erot = 2.46797500557286 | epot = -18.1634198574497 | etot = -13.2825375279412 -652000 ekin = 2.44657292409709 | erot = 2.45942209570518 | epot = -18.1885325477104 | etot = -13.2825375279081 -653000 ekin = 2.48591189131261 | erot = 2.44818643125859 | epot = -18.216635850432 | etot = -13.2825375278608 -654000 ekin = 2.52980786353021 | erot = 2.43558904352257 | epot = -18.2479344348361 | etot = -13.2825375277833 -655000 ekin = 2.57725720746836 | erot = 2.42329690336763 | epot = -18.2830916385098 | etot = -13.2825375276738 -656000 ekin = 2.62745567870598 | erot = 2.41329334491405 | epot = -18.3232865511668 | etot = -13.2825375275468 -657000 ekin = 2.67977157736399 | erot = 2.40771681185305 | epot = -18.3700259166474 | etot = -13.2825375274304 -658000 ekin = 2.73363379229086 | erot = 2.40858022061921 | epot = -18.4247515402698 | etot = -13.2825375273597 -659000 ekin = 2.78837854459658 | erot = 2.41741767328155 | epot = -18.4883337452466 | etot = -13.2825375273685 -660000 ekin = 2.84314536322858 | erot = 2.43497153591091 | epot = -18.5606544265713 | etot = -13.2825375274319 -661000 ekin = 2.89550751715279 | erot = 2.46002725149102 | epot = -18.6380722967303 | etot = -13.2825375280865 -662000 ekin = 2.93874528646413 | erot = 2.48685588461621 | epot = -18.708138699778 | etot = -13.2825375286977 -663000 ekin = 2.9687171942415 | erot = 2.51022783071497 | epot = -18.7614825541983 | etot = -13.2825375292419 -664000 ekin = 2.98246138427311 | erot = 2.52516926734448 | epot = -18.7901681812018 | etot = -13.2825375295842 -665000 ekin = 2.97884445494023 | erot = 2.52787955705445 | epot = -18.7892615416123 | etot = -13.2825375296177 -666000 ekin = 2.95920183353605 | erot = 2.51661508434599 | epot = -18.7583544471906 | etot = -13.2825375293085 -667000 ekin = 2.92742550356365 | erot = 2.49210329858316 | epot = -18.702066330864 | etot = -13.2825375287172 -668000 ekin = 2.88934250717656 | erot = 2.45736670750009 | epot = -18.6292467426517 | etot = -13.282537527975 -669000 ekin = 2.85155010044156 | erot = 2.41708074176435 | epot = -18.5511683694359 | etot = -13.28253752723 -670000 ekin = 2.82014314471955 | erot = 2.37673699551223 | epot = -18.4794176668284 | etot = -13.2825375265966 -671000 ekin = 2.79977472961205 | erot = 2.34183940273354 | epot = -18.4241516586146 | etot = -13.282537526269 -672000 ekin = 2.79293252634008 | erot = 2.31695226011576 | epot = -18.3924223124527 | etot = -13.2825375259969 -673000 ekin = 2.80034442408037 | erot = 2.30554472206325 | epot = -18.3884266720798 | etot = -13.2825375259361 -674000 ekin = 2.82129825256449 | erot = 2.30955451981648 | epot = -18.4133902984753 | etot = -13.2825375260944 -675000 ekin = 2.85361934145821 | erot = 2.32878748968739 | epot = -18.4649443576069 | etot = -13.2825375264613 -676000 ekin = 2.89394924995267 | erot = 2.36084337707399 | epot = -18.5373301540152 | etot = -13.2825375269885 -677000 ekin = 2.93819888436731 | erot = 2.40146056805032 | epot = -18.622196980004 | etot = -13.2825375275863 -678000 ekin = 2.98219881046511 | erot = 2.44527797789796 | epot = -18.7100143165049 | etot = -13.2825375281419 -679000 ekin = 3.0224273551935 | erot = 2.48684948025749 | epot = -18.7918143640021 | etot = -13.2825375285511 -680000 ekin = 3.05660821680256 | erot = 2.52163649378434 | epot = -18.8607822393395 | etot = -13.2825375287526 -681000 ekin = 3.08399348184627 | erot = 2.54671087858252 | epot = -18.913241889164 | etot = -13.2825375287352 -682000 ekin = 3.10527370304788 | erot = 2.56103519408599 | epot = -18.9488464256748 | etot = -13.2825375285409 -683000 ekin = 3.12217420783238 | erot = 2.56530128681684 | epot = -18.970013022889 | etot = -13.2825375282398 -684000 ekin = 3.13689854376774 | erot = 2.56147023258304 | epot = -18.9809063042598 | etot = -13.282537527909 -685000 ekin = 3.1516175207619 | erot = 2.55220833199615 | epot = -18.9863633803528 | etot = -13.2825375275947 -686000 ekin = 3.16825656288024 | erot = 2.5404714195813 | epot = -18.9912655098718 | etot = -13.2825375274103 -687000 ekin = 3.18756268898112 | erot = 2.52861508568613 | epot = -18.9987153019925 | etot = -13.2825375273252 -688000 ekin = 3.20935294724633 | erot = 2.51834078646032 | epot = -19.0102312610592 | etot = -13.2825375273526 -689000 ekin = 3.232603857627 | erot = 2.51058529363817 | epot = -19.0257266787599 | etot = -13.2825375274947 -690000 ekin = 3.25550449412986 | erot = 2.50541094760363 | epot = -19.0434529694767 | etot = -13.2825375277432 -691000 ekin = 3.27559454461619 | erot = 2.50196131507165 | epot = -19.0600933877637 | etot = -13.2825375280759 -692000 ekin = 3.29000453529088 | erot = 2.49851988079962 | epot = -19.0710619445408 | etot = -13.2825375284503 -693000 ekin = 3.29579865376218 | erot = 2.49273974858803 | epot = -19.0710759311567 | etot = -13.2825375288065 -694000 ekin = 3.29036742009323 | erot = 2.48207188557003 | epot = -19.0549768347445 | etot = -13.2825375290813 -695000 ekin = 3.27176421105106 | erot = 2.46431581831664 | epot = -19.018617558596 | etot = -13.2825375292283 -696000 ekin = 3.23887890273548 | erot = 2.43812365834886 | epot = -18.9595400903186 | etot = -13.2825375292342 -697000 ekin = 3.19141377377666 | erot = 2.40329594550704 | epot = -18.8772472483983 | etot = -13.2825375291146 -698000 ekin = 3.12971664175668 | erot = 2.36079934043281 | epot = -18.7730535110947 | etot = -13.2825375289052 -699000 ekin = 3.05458980626054 | erot = 2.31258576039904 | epot = -18.6497130952911 | etot = -13.2825375286315 -700000 ekin = 2.96718102298747 | erot = 2.26139197208619 | epot = -18.511110523382 | etot = -13.2825375283083 -701000 ekin = 2.86896613295136 | erot = 2.21057215459575 | epot = -18.3620758154883 | etot = -13.2825375279412 -702000 ekin = 2.76178671337415 | erot = 2.16397434352371 | epot = -18.2082985844344 | etot = -13.2825375275365 -703000 ekin = 2.6478712031048 | erot = 2.12574771744291 | epot = -18.0561564515416 | etot = -13.2825375309939 -704000 ekin = 2.52933762848166 | erot = 2.08674637122766 | epot = -17.8986215283831 | etot = -13.2825375286737 -705000 ekin = 2.41679696536635 | erot = 2.05664012325241 | epot = -17.7559746148874 | etot = -13.2825375262686 -706000 ekin = 2.30501007356423 | erot = 2.0611587655127 | epot = -17.6487063635301 | etot = -13.2825375244532 -707000 ekin = 2.19269241365679 | erot = 2.113750463821 | epot = -17.5889804021149 | etot = -13.2825375246371 -708000 ekin = 2.09960598348176 | erot = 2.19681319891601 | epot = -17.57895670939 | etot = -13.2825375269922 -709000 ekin = 2.01320280623464 | erot = 2.28016876647 | epot = -17.5759090980898 | etot = -13.2825375253852 -710000 ekin = 1.93302644427356 | erot = 2.37473228784994 | epot = -17.5902962580752 | etot = -13.2825375259517 -711000 ekin = 1.85957279067715 | erot = 2.47358324929754 | epot = -17.6156935666084 | etot = -13.2825375266337 -712000 ekin = 1.79282630268912 | erot = 2.56690430142539 | epot = -17.642268131402 | etot = -13.2825375272875 -713000 ekin = 1.73341814876089 | erot = 2.64462400340569 | epot = -17.6605796799123 | etot = -13.2825375277457 -714000 ekin = 1.68328438252143 | erot = 2.69817364688335 | epot = -17.6639955572831 | etot = -13.2825375278783 -715000 ekin = 1.64594117648568 | erot = 2.72207244107394 | epot = -17.6505511452113 | etot = -13.2825375276517 -716000 ekin = 1.62610172701181 | erot = 2.71479815151566 | epot = -17.6234374056764 | etot = -13.282537527149 -717000 ekin = 1.62864489627545 | erot = 2.67867233618631 | epot = -17.589854758993 | etot = -13.2825375265313 -718000 ekin = 1.65730138310094 | erot = 2.6189183926284 | epot = -17.5587573016927 | etot = -13.2825375259634 -719000 ekin = 1.71360335058015 | erot = 2.54235654223589 | epot = -17.5384974183669 | etot = -13.2825375255509 -720000 ekin = 1.79650653909672 | erot = 2.45621436685583 | epot = -17.5352584312718 | etot = -13.2825375253192 -721000 ekin = 1.90273489852489 | erot = 2.36731439641998 | epot = -17.5525868201814 | etot = -13.2825375252366 -722000 ekin = 2.02756635877135 | erot = 2.28163864595547 | epot = -17.5917425299821 | etot = -13.2825375252553 -723000 ekin = 2.16566245424335 | erot = 2.20411346294851 | epot = -17.6523134425365 | etot = -13.2825375253446 -724000 ekin = 2.31164907977026 | erot = 2.13844446404667 | epot = -17.7326310693194 | etot = -13.2825375255025 -725000 ekin = 2.46036017286876 | erot = 2.0869120441014 | epot = -17.8298097427178 | etot = -13.2825375257477 -726000 ekin = 2.60683496355671 | erot = 2.05013619406281 | epot = -17.9395086837224 | etot = -13.2825375261029 -727000 ekin = 2.74622028398704 | erot = 2.02690424050256 | epot = -18.0556620510616 | etot = -13.282537526572 -728000 ekin = 2.87374866259628 | erot = 2.01419303066656 | epot = -18.1704792203877 | etot = -13.2825375271249 -729000 ekin = 2.98490085178579 | erot = 2.00751009694371 | epot = -18.27494847642 | etot = -13.2825375276905 -730000 ekin = 3.07576690667731 | erot = 2.00160558070566 | epot = -18.359910015553 | etot = -13.28253752817 -731000 ekin = 3.14351022574244 | erot = 1.99146923020489 | epot = -18.4175169844133 | etot = -13.282537528466 -732000 ekin = 3.18676307284264 | erot = 1.97337750697634 | epot = -18.4426781083327 | etot = -13.2825375285137 -733000 ekin = 3.20579220152253 | erot = 1.9456870659553 | epot = -18.4340167957808 | etot = -13.282537528303 -734000 ekin = 3.20238921812918 | erot = 1.90917251422492 | epot = -18.3940992602234 | etot = -13.2825375278693 -735000 ekin = 3.17951096479738 | erot = 1.86680153237891 | epot = -18.3288500244819 | etot = -13.2825375273056 -736000 ekin = 3.14073865389039 | erot = 1.8230058759971 | epot = -18.2462820565793 | etot = -13.2825375266918 -737000 ekin = 3.08984658437012 | erot = 1.78292393032115 | epot = -18.1553080407961 | etot = -13.2825375261048 -738000 ekin = 3.03043228101277 | erot = 1.75161934959083 | epot = -18.0645891562027 | etot = -13.2825375255991 -739000 ekin = 2.96566842757407 | erot = 1.73346651117868 | epot = -17.9816724639599 | etot = -13.2825375252071 -740000 ekin = 2.89817088986259 | erot = 1.73175552877345 | epot = -17.912463943576 | etot = -13.28253752494 -741000 ekin = 2.82995232211993 | erot = 1.74850528634245 | epot = -17.8609951332633 | etot = -13.282537524801 -742000 ekin = 2.76247533972923 | erot = 1.78434362386512 | epot = -17.8293564883915 | etot = -13.2825375247972 -743000 ekin = 2.69668176519633 | erot = 1.83847103681881 | epot = -17.8176903269097 | etot = -13.2825375248946 -744000 ekin = 2.6331144461464 | erot = 1.90875045568272 | epot = -17.8244024269328 | etot = -13.2825375251037 -745000 ekin = 2.5719649351672 | erot = 1.99171779991018 | epot = -17.8462202604955 | etot = -13.2825375254181 -746000 ekin = 2.51311596152491 | erot = 2.0826421561814 | epot = -17.8782956435303 | etot = -13.282537525824 -747000 ekin = 2.45621024026481 | erot = 2.17571767245968 | epot = -17.9144654390156 | etot = -13.2825375262911 -748000 ekin = 2.4007641204603 | erot = 2.26445242853415 | epot = -17.9477540757611 | etot = -13.2825375267666 -749000 ekin = 2.34635697390621 | erot = 2.34231237598165 | epot = -17.9712068770626 | etot = -13.2825375271748 -750000 ekin = 2.29290375451926 | erot = 2.40359513867759 | epot = -17.9790364206262 | etot = -13.2825375274293 -751000 ekin = 2.24097207239074 | erot = 2.44437862835496 | epot = -17.9678882282051 | etot = -13.2825375274594 -752000 ekin = 2.19206377659927 | erot = 2.46328788147024 | epot = -17.9378891852944 | etot = -13.2825375272249 -753000 ekin = 2.01910736680425 | erot = 2.37844688257153 | epot = -17.6800917192355 | etot = -13.2825374698597 -754000 ekin = 2.03397419758721 | erot = 2.38379927539831 | epot = -17.7003109699574 | etot = -13.2825374969719 -755000 ekin = 2.10287082583243 | erot = 2.42269050537392 | epot = -17.808098775342 | etot = -13.2825374441357 -756000 ekin = 2.09556625459035 | erot = 2.40575096267731 | epot = -17.7838546607744 | etot = -13.2825374435067 -757000 ekin = 2.11013463605079 | erot = 2.39174642208689 | epot = -17.7844185011481 | etot = -13.2825374430104 -758000 ekin = 2.14991880608121 | erot = 2.38537981475823 | epot = -17.8178360635602 | etot = -13.2825374427207 -759000 ekin = 2.21691275096553 | erot = 2.38948785856312 | epot = -17.8889380522097 | etot = -13.2825374426811 -760000 ekin = 2.31141054899228 | erot = 2.40468264922822 | epot = -17.9986306411391 | etot = -13.2825374429186 -761000 ekin = 2.43175472397619 | erot = 2.42917556867249 | epot = -18.1434677360907 | etot = -13.282537443442 -762000 ekin = 2.57423243283704 | erot = 2.45878794779634 | epot = -18.3155578248644 | etot = -13.2825374442311 -763000 ekin = 2.73317609373997 | erot = 2.48721280702134 | epot = -18.5029263459876 | etot = -13.2825374452263 -764000 ekin = 2.90131643326679 | erot = 2.50663479900723 | epot = -18.690488678594 | etot = -13.28253744632 -765000 ekin = 3.07040159566699 | erot = 2.50879317366612 | epot = -18.8617322166939 | etot = -13.2825374473608 -766000 ekin = 3.23203071048149 | erot = 2.48644536532744 | epot = -19.0010135239876 | etot = -13.2825374481786 -767000 ekin = 3.37856609507255 | erot = 2.43498273995184 | epot = -19.0960862836549 | etot = -13.2825374486305 -768000 ekin = 3.50392633330507 | erot = 2.35374465383522 | epot = -19.1402084357865 | etot = -13.2825374486462 -769000 ekin = 3.60408080015212 | erot = 2.24656658386371 | epot = -19.1331848322651 | etot = -13.2825374482493 -770000 ekin = 3.67731902122504 | erot = 2.12129309978206 | epot = -19.0811495685446 | etot = -13.2825374475374 -771000 ekin = 3.72500466537174 | erot = 1.98803922980452 | epot = -18.9955813418785 | etot = -13.2825374467023 -772000 ekin = 3.73784328897891 | erot = 1.84847100615872 | epot = -18.8688517432933 | etot = -13.2825374481557 -773000 ekin = 3.73518377850858 | erot = 1.74399251375944 | epot = -18.761713737683 | etot = -13.2825374454149 -774000 ekin = 3.73326270400355 | erot = 1.69319142559955 | epot = -18.7089915837464 | etot = -13.2825374541433 -775000 ekin = 3.70600761043796 | erot = 1.6566239979388 | epot = -18.6451690563952 | etot = -13.2825374480184 -776000 ekin = 3.66620956029523 | erot = 1.65229490555453 | epot = -18.6010419136787 | etot = -13.282537447829 -777000 ekin = 3.61649590749819 | erot = 1.68124406448108 | epot = -18.5802774198126 | etot = -13.2825374478333 -778000 ekin = 3.55892172037955 | erot = 1.74156460696009 | epot = -18.5830237753754 | etot = -13.2825374480357 -779000 ekin = 3.49505249872284 | erot = 1.82861083535278 | epot = -18.6062007829277 | etot = -13.2825374488521 -780000 ekin = 3.42606052970244 | erot = 1.93200454593087 | epot = -18.6406025252668 | etot = -13.2825374496335 -781000 ekin = 3.35141348725842 | erot = 2.04005284573706 | epot = -18.6740037834645 | etot = -13.2825374504691 -782000 ekin = 3.2700234367696 | erot = 2.14152553729048 | epot = -18.6940864252466 | etot = -13.2825374511865 -783000 ekin = 3.18141085684875 | erot = 2.22636120811957 | epot = -18.690309516577 | etot = -13.2825374516087 -784000 ekin = 3.08656488529642 | erot = 2.28735807349748 | epot = -18.6564604104105 | etot = -13.2825374516166 -785000 ekin = 2.98843914069599 | erot = 2.32136711573499 | epot = -18.592343707635 | etot = -13.282537451204 -786000 ekin = 2.89178850824096 | erot = 2.3295414984193 | epot = -18.5038674571453 | etot = -13.2825374504851 -787000 ekin = 2.8023307080712 | erot = 2.31656731751225 | epot = -18.4014354752266 | etot = -13.2825374496432 -788000 ekin = 2.72556137551752 | erot = 2.28924565772307 | epot = -18.2973444820957 | etot = -13.2825374488551 -789000 ekin = 2.6656985022175 | erot = 2.25498711354848 | epot = -18.2032230640058 | etot = -13.2825374482399 -790000 ekin = 2.62507547599935 | erot = 2.22062577794683 | epot = -18.1282387017979 | etot = -13.2825374478518 -791000 ekin = 2.60400664952963 | erot = 2.19166523694291 | epot = -18.0782093341748 | etot = -13.2825374477022 -792000 ekin = 2.60095165935059 | erot = 2.17186849882108 | epot = -18.0553576059557 | etot = -13.282537447784 -793000 ekin = 2.61278727243034 | erot = 2.1630579474879 | epot = -18.0583826680031 | etot = -13.2825374480849 -794000 ekin = 2.63509078851047 | erot = 2.16503786006958 | epot = -18.0826660971656 | etot = -13.2825374485855 -795000 ekin = 2.66245645585368 | erot = 2.1756290014367 | epot = -18.1206229065374 | etot = -13.282537449247 -796000 ekin = 2.68895951870523 | erot = 2.19088748025581 | epot = -18.1623844489478 | etot = -13.2825374499868 -797000 ekin = 2.70892452688332 | erot = 2.2056406086122 | epot = -18.197102586158 | etot = -13.2825374506625 -798000 ekin = 2.71873874100197 | erot = 2.21455364270924 | epot = -18.2158298332998 | etot = -13.2825374495886 -799000 ekin = 2.70000299973817 | erot = 2.2105054534633 | epot = -18.1930459030985 | etot = -13.282537449897 -800000 ekin = 2.65392049094459 | erot = 2.17300546859124 | epot = -18.1094633784201 | etot = -13.2825374188843 -801000 ekin = 2.82505345316557 | erot = 2.13616134654269 | epot = -18.2437522542245 | etot = -13.2825374545162 -802000 ekin = 2.90470228885208 | erot = 2.10953657420558 | epot = -18.2967762804394 | etot = -13.2825374173817 -803000 ekin = 2.96775259915972 | erot = 2.08137573430732 | epot = -18.3316657516683 | etot = -13.2825374182013 -804000 ekin = 3.01419864043949 | erot = 2.05336319944923 | epot = -18.3500992582319 | etot = -13.2825374183431 -805000 ekin = 3.03950260644552 | erot = 2.02738087501351 | epot = -18.3494208998051 | etot = -13.2825374183461 -806000 ekin = 3.04147612131243 | erot = 2.00524180159513 | epot = -18.3292553411016 | etot = -13.2825374181941 -807000 ekin = 3.02009152298814 | erot = 1.98876426014739 | epot = -18.2913932010452 | etot = -13.2825374179097 -808000 ekin = 2.97716861753119 | erot = 1.97979280799342 | epot = -18.2394988430722 | etot = -13.2825374175476 -809000 ekin = 2.91576405138726 | erot = 1.98007542312432 | epot = -18.1783768916846 | etot = -13.282537417173 -810000 ekin = 2.83951999042134 | erot = 1.99102014259852 | epot = -18.1130775498589 | etot = -13.282537416839 -811000 ekin = 2.75216924199515 | erot = 2.01344070753323 | epot = -18.0481473661025 | etot = -13.2825374165741 -812000 ekin = 2.65727213726343 | erot = 2.04739495988655 | epot = -17.987204513533 | etot = -13.282537416383 -813000 ekin = 2.55815479837528 | erot = 2.09215794771562 | epot = -17.9328501623443 | etot = -13.2825374162534 -814000 ekin = 2.4579662372483 | erot = 2.14630993623329 | epot = -17.8868135896497 | etot = -13.2825374161681 -815000 ekin = 2.35976627216073 | erot = 2.20788718914275 | epot = -17.8501908774147 | etot = -13.2825374161112 -816000 ekin = 2.26657574981526 | erot = 2.27454135627298 | epot = -17.8236545221636 | etot = -13.2825374160753 -817000 ekin = 2.18134946483051 | erot = 2.3436713345316 | epot = -17.8075582154243 | etot = -13.2825374160622 -818000 ekin = 2.10686415434699 | erot = 2.41251844145424 | epot = -17.8019200118806 | etot = -13.2825374160794 -819000 ekin = 2.04554497125477 | erot = 2.47824070198672 | epot = -17.8063230893767 | etot = -13.2825374161352 -820000 ekin = 1.99927680186843 | erot = 2.53799486411919 | epot = -17.8198090822204 | etot = -13.2825374162328 -821000 ekin = 1.96925307966866 | erot = 2.58905270243613 | epot = -17.840843198472 | etot = -13.2825374163673 -822000 ekin = 1.95590272109404 | erot = 2.62895986973405 | epot = -17.8674000073523 | etot = -13.2825374165242 -823000 ekin = 1.95890926741904 | erot = 2.65572860619527 | epot = -17.8971752902976 | etot = -13.2825374166833 -824000 ekin = 1.977310461331 | erot = 2.66804286174235 | epot = -17.9278907398948 | etot = -13.2825374168215 -825000 ekin = 2.00964945329754 | erot = 2.66544750505568 | epot = -17.9576343752703 | etot = -13.2825374169171 -826000 ekin = 2.0541442314356 | erot = 2.64849047615147 | epot = -17.9851721245422 | etot = -13.2825374169552 -827000 ekin = 2.10884212221679 | erot = 2.61877894563757 | epot = -18.0101584847866 | etot = -13.2825374169322 -828000 ekin = 2.17172935733676 | erot = 2.57890618406652 | epot = -18.0331729582634 | etot = -13.2825374168601 -829000 ekin = 2.24077304904372 | erot = 2.5322165119978 | epot = -18.0555269778081 | etot = -13.2825374167666 -830000 ekin = 2.31389012815757 | erot = 2.48241157684725 | epot = -18.0788391216955 | etot = -13.2825374166907 -831000 ekin = 2.38886546625953 | erot = 2.43305573632076 | epot = -18.104458619251 | etot = -13.2825374166707 -832000 ekin = 2.46326915871406 | erot = 2.38708705021977 | epot = -18.1328936256668 | etot = -13.282537416733 -833000 ekin = 2.53443656409172 | erot = 2.34645691970375 | epot = -18.1634309006758 | etot = -13.2825374168804 -834000 ekin = 2.59956439097001 | erot = 2.31199374937919 | epot = -18.1940955574388 | etot = -13.2825374170896 -835000 ekin = 2.65594316002407 | erot = 2.28352232981187 | epot = -18.2220029071513 | etot = -13.2825374173153 -836000 ekin = 2.70130042716651 | erot = 2.26019210855364 | epot = -18.2440299532235 | etot = -13.2825374175034 -837000 ekin = 2.73418787966583 | erot = 2.24090837049561 | epot = -18.2576336677656 | etot = -13.2825374176041 -838000 ekin = 2.75431729315362 | erot = 2.22474076448287 | epot = -18.2615954752233 | etot = -13.2825374175868 -839000 ekin = 2.76274241572831 | erot = 2.21121141264461 | epot = -18.2564912458202 | etot = -13.2825374174473 -840000 ekin = 2.76179432909388 | erot = 2.20041723497348 | epot = -18.2447489812793 | etot = -13.282537417212 -841000 ekin = 2.75470877418902 | erot = 2.1929795872171 | epot = -18.2302257783439 | etot = -13.2825374169378 -842000 ekin = 2.74495192414829 | erot = 2.18982916717498 | epot = -18.2173185080269 | etot = -13.2825374167036 -843000 ekin = 2.73536701720752 | erot = 2.19185320338424 | epot = -18.2097576371796 | etot = -13.2825374165879 -844000 ekin = 2.72739699207957 | erot = 2.19948517299773 | epot = -18.2094195817172 | etot = -13.2825374166399 -845000 ekin = 2.72069680081942 | erot = 2.2123834314525 | epot = -18.2156176491199 | etot = -13.282537416848 -846000 ekin = 2.71335245842044 | erot = 2.22935501274494 | epot = -18.2252448883063 | etot = -13.2825374171409 -847000 ekin = 2.70267547682563 | erot = 2.24859000802352 | epot = -18.2338029022618 | etot = -13.2825374174127 -848000 ekin = 2.68627674917249 | erot = 2.26812231570546 | epot = -18.2369364824441 | etot = -13.2825374175662 -849000 ekin = 2.66300406346419 | erot = 2.28632293043157 | epot = -18.2318644114456 | etot = -13.2825374175499 -850000 ekin = 2.63341305155328 | erot = 2.30223030137244 | epot = -18.218180770297 | etot = -13.2825374173713 -851000 ekin = 2.59966042962012 | erot = 2.31561676234611 | epot = -18.1978146090528 | etot = -13.2825374170866 -852000 ekin = 2.5649330756416 | erot = 2.32681511046273 | epot = -18.1742856028756 | etot = -13.2825374167712 -853000 ekin = 2.53268458711828 | erot = 2.33642702442706 | epot = -18.1516490280431 | etot = -13.2825374164977 -854000 ekin = 2.50591352350999 | erot = 2.34503055401556 | epot = -18.1334814938378 | etot = -13.2825374163123 -855000 ekin = 2.48667404327569 | erot = 2.3529787337437 | epot = -18.1221901932468 | etot = -13.2825374162274 -856000 ekin = 2.47592780438371 | erot = 2.3603420277346 | epot = -18.1188072483454 | etot = -13.2825374162271 -857000 ekin = 2.47367803113421 | erot = 2.36697110010333 | epot = -18.1231865475261 | etot = -13.2825374162886 -858000 ekin = 2.47922391314762 | erot = 2.37260088410896 | epot = -18.1343622136269 | etot = -13.2825374163703 -859000 ekin = 2.49150776537562 | erot = 2.37701216170971 | epot = -18.1510573435355 | etot = -13.2825374164502 -860000 ekin = 2.50937686487663 | erot = 2.38013993767848 | epot = -18.1720542190715 | etot = -13.2825374165164 -861000 ekin = 2.53170635734158 | erot = 2.382118173112 | epot = -18.1963619470209 | etot = -13.2825374165673 -862000 ekin = 2.55742566397641 | erot = 2.38328933411273 | epot = -18.2232524146946 | etot = -13.2825374166054 -863000 ekin = 2.58549482989182 | erot = 2.38419488615669 | epot = -18.2522271326816 | etot = -13.2825374166331 -864000 ekin = 2.61488040894193 | erot = 2.38555368952377 | epot = -18.2829715151176 | etot = -13.2825374166519 -865000 ekin = 2.64455846197211 | erot = 2.38821849293994 | epot = -18.3153143715761 | etot = -13.282537416664 -866000 ekin = 2.67354800293375 | erot = 2.39309523430222 | epot = -18.3491806539087 | etot = -13.2825374166727 -867000 ekin = 2.70096216873101 | erot = 2.40101926625376 | epot = -18.3845188516697 | etot = -13.282537416685 -868000 ekin = 2.72584498237102 | erot = 2.41260829133849 | epot = -18.4209906905118 | etot = -13.2825374168023 -869000 ekin = 2.74685098517846 | erot = 2.42808376703703 | epot = -18.4574721690819 | etot = -13.2825374168664 -870000 ekin = 2.7633451632292 | erot = 2.44707202924713 | epot = -18.492954609437 | etot = -13.2825374169607 -871000 ekin = 2.77488977650291 | erot = 2.46856883210016 | epot = -18.52599602569 | etot = -13.2825374170869 -872000 ekin = 2.78115731189941 | erot = 2.49101078905502 | epot = -18.5547055181929 | etot = -13.2825374172384 -873000 ekin = 2.78190152481948 | erot = 2.51241399948397 | epot = -18.5768529417016 | etot = -13.2825374173982 -874000 ekin = 2.77696693727655 | erot = 2.53063897251365 | epot = -18.5901433273283 | etot = -13.2825374175381 -875000 ekin = 2.76636320238677 | erot = 2.54374754553387 | epot = -18.5926481655429 | etot = -13.2825374176222 -876000 ekin = 2.75040698328634 | erot = 2.55039472458546 | epot = -18.5833391254864 | etot = -13.2825374176146 -877000 ekin = 2.72989722871737 | erot = 2.55017286738757 | epot = -18.5626075135949 | etot = -13.28253741749 -878000 ekin = 2.70625700359845 | erot = 2.54382115285145 | epot = -18.5326155736941 | etot = -13.2825374172442 -879000 ekin = 2.68156506710304 | erot = 2.5332421375899 | epot = -18.4973446215902 | etot = -13.2825374168973 -880000 ekin = 2.65843100587721 | erot = 2.52132217105652 | epot = -18.4622905934235 | etot = -13.2825374164897 -881000 ekin = 2.63972432917675 | erot = 2.51160592655705 | epot = -18.4338676718058 | etot = -13.282537416072 -882000 ekin = 2.62822235346356 | erot = 2.50790034757638 | epot = -18.4186601167335 | etot = -13.2825374156936 -883000 ekin = 2.62626662018779 | erot = 2.51387422610971 | epot = -18.4226782616929 | etot = -13.2825374153954 -884000 ekin = 2.63550251587674 | erot = 2.53269091102144 | epot = -18.4507308421049 | etot = -13.2825374152068 -885000 ekin = 2.65673814602945 | erot = 2.56668643769325 | epot = -18.5059619988685 | etot = -13.2825374151458 -886000 ekin = 2.68991716922188 | erot = 2.61709355073984 | epot = -18.5895481351839 | etot = -13.2825374152222 -887000 ekin = 2.73417552912835 | erot = 2.6838152242605 | epot = -18.7005281688277 | etot = -13.2825374154388 -888000 ekin = 2.78795008305904 | erot = 2.76526591420808 | epot = -18.8357534130565 | etot = -13.2825374157894 -889000 ekin = 2.84912017691373 | erot = 2.85831711202064 | epot = -18.9899747051915 | etot = -13.2825374162572 -890000 ekin = 2.91517691409144 | erot = 2.95839462905156 | epot = -19.1561089599533 | etot = -13.2825374168103 -891000 ekin = 2.98341766730812 | erot = 3.05976765321724 | epot = -19.325722737928 | etot = -13.2825374174026 -892000 ekin = 3.05115351194122 | erot = 3.15603968509377 | epot = -19.4897306150129 | etot = -13.2825374179779 -893000 ekin = 3.11590366932995 | erot = 3.24080527058909 | epot = -19.6392463583964 | etot = -13.2825374184774 -894000 ekin = 3.17554452677574 | erot = 3.30838806048503 | epot = -19.7664700061104 | etot = -13.2825374188496 -895000 ekin = 3.22839008199059 | erot = 3.35454380329715 | epot = -19.8654713043472 | etot = -13.2825374190595 -896000 ekin = 3.27319974841242 | erot = 3.37700709675264 | epot = -19.9327442642579 | etot = -13.2825374190928 -897000 ekin = 3.30912548213112 | erot = 3.37578333286277 | epot = -19.967446233953 | etot = -13.2825374189591 -898000 ekin = 3.33561719165196 | erot = 3.3531309986516 | epot = -19.9712856089931 | etot = -13.2825374186895 -899000 ekin = 3.35230310065721 | erot = 3.31323476899373 | epot = -19.9480752879843 | etot = -13.2825374183334 -900000 ekin = 3.35886034343544 | erot = 3.26162723368974 | epot = -19.9030249950731 | etot = -13.2825374179479 -901000 ekin = 3.35489762596209 | erot = 3.20446448625264 | epot = -19.8418995298029 | etot = -13.2825374175882 -902000 ekin = 3.33988398696538 | erot = 3.14778460706124 | epot = -19.7702060113224 | etot = -13.2825374172958 -903000 ekin = 3.31316641783821 | erot = 3.09687096396604 | epot = -19.6925747988938 | etot = -13.2825374170895 -904000 ekin = 3.27411465308455 | erot = 3.05580881507587 | epot = -19.6124608851232 | etot = -13.2825374169628 -905000 ekin = 3.22240761769978 | erot = 3.02727711778411 | epot = -19.5322221523689 | etot = -13.282537416885 -906000 ekin = 3.15843123273498 | erot = 3.01257047454492 | epot = -19.4535391240911 | etot = -13.2825374168112 -907000 ekin = 3.08369712964382 | erot = 3.01180553940022 | epot = -19.3780400857413 | etot = -13.2825374166972 -908000 ekin = 3.00113487274611 | erot = 3.02423547951158 | epot = -19.3079077687759 | etot = -13.2825374165182 -909000 ekin = 2.91509126886064 | erot = 3.0485809791401 | epot = -19.2462096642835 | etot = -13.2825374162828 -910000 ekin = 2.83091809167562 | erot = 3.08328866526031 | epot = -19.1967441729738 | etot = -13.2825374160379 -911000 ekin = 2.7541604271422 | erot = 3.1266566210814 | epot = -19.1633544640806 | etot = -13.282537415857 -912000 ekin = 2.68982240100996 | erot = 3.1767030385921 | epot = -19.1490628553551 | etot = -13.2825374157531 -913000 ekin = 2.64026279373643 | erot = 3.23106967523778 | epot = -19.1538698849232 | etot = -13.282537415949 -914000 ekin = 2.60494541465082 | erot = 3.28757760697213 | epot = -19.1750604377642 | etot = -13.2825374161413 -915000 ekin = 2.58331294239456 | erot = 3.34356245911015 | epot = -19.2094128182448 | etot = -13.2825374167401 -916000 ekin = 2.57222527647779 | erot = 3.39542630316431 | epot = -19.2501889969159 | etot = -13.2825374172738 -917000 ekin = 2.56717379817942 | erot = 3.43991413449175 | epot = -19.2896253504428 | etot = -13.2825374177716 -918000 ekin = 2.56366862210109 | erot = 3.47431911616615 | epot = -19.3205251564115 | etot = -13.2825374181443 -919000 ekin = 2.55808580304574 | erot = 3.49688251813148 | epot = -19.3375057395072 | etot = -13.28253741833 -920000 ekin = 2.54828083364558 | erot = 3.5070678678649 | epot = -19.3378861198184 | etot = -13.2825374183079 -921000 ekin = 2.53385837590705 | erot = 3.50557961685233 | epot = -19.3219754108608 | etot = -13.2825374181014 -922000 ekin = 2.51606053239869 | erot = 3.49409623216883 | epot = -19.2926941823441 | etot = -13.2825374177766 -923000 ekin = 2.49728908788132 | erot = 3.47476611576438 | epot = -19.2545926210732 | etot = -13.2825374174275 -924000 ekin = 2.48035717202194 | erot = 3.44958564398511 | epot = -19.2124802331591 | etot = -13.2825374171521 -925000 ekin = 2.46765713254659 | erot = 3.41982437264767 | epot = -19.1700189222178 | etot = -13.2825374170235 -926000 ekin = 2.46048446158288 | erot = 3.38566546873097 | epot = -19.1286873473806 | etot = -13.2825374170668 -927000 ekin = 2.45872404317125 | erot = 3.34617863031278 | epot = -19.0874400907354 | etot = -13.2825374172514 -928000 ekin = 2.46097855171065 | erot = 3.29964380838023 | epot = -19.0431597775946 | etot = -13.2825374175038 -929000 ekin = 2.46505358069594 | erot = 3.24413140257229 | epot = -18.991722401002 | etot = -13.2825374177338 -930000 ekin = 2.46859437787823 | erot = 3.17816487157566 | epot = -18.9292966673187 | etot = -13.2825374178649 -931000 ekin = 2.46965047267191 | erot = 3.10127887080617 | epot = -18.8534667613313 | etot = -13.2825374178532 -932000 ekin = 2.4670173255647 | erot = 3.01434778959557 | epot = -18.7639025328451 | etot = -13.2825374176848 -933000 ekin = 2.46031519134382 | erot = 2.9197399878057 | epot = -18.6625925965562 | etot = -13.2825374174067 -934000 ekin = 2.44985996562476 | erot = 2.82081794784481 | epot = -18.5532153305218 | etot = -13.2825374170523 -935000 ekin = 2.436420580333 | erot = 2.72162862765433 | epot = -18.4405866246576 | etot = -13.2825374166703 -936000 ekin = 2.42095423708767 | erot = 2.62651830215161 | epot = -18.3300099555418 | etot = -13.2825374163026 -937000 ekin = 2.40438434932027 | erot = 2.53973621279557 | epot = -18.226657978095 | etot = -13.2825374159791 -938000 ekin = 2.38744919935998 | erot = 2.4651292336249 | epot = -18.135115848703 | etot = -13.2825374157181 -939000 ekin = 2.37062067073867 | erot = 2.40593643839711 | epot = -18.0590945246642 | etot = -13.2825374155285 -940000 ekin = 2.35407564445261 | erot = 2.36465978724872 | epot = -18.0012728471164 | etot = -13.2825374154151 -941000 ekin = 2.33770002396805 | erot = 2.3429775907629 | epot = -17.9632150301122 | etot = -13.2825374153812 -942000 ekin = 2.3211100477539 | erot = 2.34167204177044 | epot = -17.9453195049536 | etot = -13.2825374154293 -943000 ekin = 2.30368578977883 | erot = 2.36056240878928 | epot = -17.9467856141281 | etot = -13.28253741556 -944000 ekin = 2.28462216192276 | erot = 2.39846175869457 | epot = -17.965621336385 | etot = -13.2825374157677 -945000 ekin = 2.2630091294477 | erot = 2.45319770839139 | epot = -17.9987442538757 | etot = -13.2825374160366 -946000 ekin = 2.23795189081835 | erot = 2.52174524491464 | epot = -18.0422345520714 | etot = -13.2825374163384 -947000 ekin = 2.20873145000821 | erot = 2.60050188215201 | epot = -18.0917707487932 | etot = -13.282537416633 -948000 ekin = 2.17498954570766 | erot = 2.68569096156255 | epot = -18.1432179241464 | etot = -13.2825374168762 -949000 ekin = 2.13690579381781 | erot = 2.77382147859291 | epot = -18.1932646894412 | etot = -13.2825374170305 -950000 ekin = 2.09532426392926 | erot = 2.86208910103834 | epot = -18.2399507820441 | etot = -13.2825374170765 -951000 ekin = 2.05179334892108 | erot = 2.94860198731117 | epot = -18.2829327532513 | etot = -13.282537417019 -952000 ekin = 2.00850116617196 | erot = 3.03236285196215 | epot = -18.3234014350193 | etot = -13.2825374168852 -953000 ekin = 1.96811370411823 | erot = 3.11301524923778 | epot = -18.3636663700751 | etot = -13.2825374167191 -954000 ekin = 1.93354422096465 | erot = 3.19043207950452 | epot = -18.4065137170385 | etot = -13.2825374165694 -955000 ekin = 1.90769299354898 | erot = 3.26426019429227 | epot = -18.4544906043215 | etot = -13.2825374164802 -956000 ekin = 1.89319483668346 | erot = 3.3335310510213 | epot = -18.5092633041882 | etot = -13.2825374164834 -957000 ekin = 1.89220136687493 | erot = 3.39641763043281 | epot = -18.5711564139026 | etot = -13.2825374165948 -958000 ekin = 1.90621184327196 | erot = 3.45018116338437 | epot = -18.6389304234696 | etot = -13.2825374168133 -959000 ekin = 1.93595602572738 | erot = 3.49131884016615 | epot = -18.7098122830149 | etot = -13.2825374171214 -960000 ekin = 1.98132739808155 | erot = 3.51589596586286 | epot = -18.7797607814332 | etot = -13.2825374174888 -961000 ekin = 2.04135467404736 | erot = 3.52022622800403 | epot = -18.8441183199515 | etot = -13.2825374179001 -962000 ekin = 2.11395441310799 | erot = 3.50134462367084 | epot = -18.8978364550807 | etot = -13.2825374183019 -963000 ekin = 2.19624676899701 | erot = 3.45688460164827 | epot = -18.9356687892675 | etot = -13.2825374186222 -964000 ekin = 2.28502253915305 | erot = 3.38607259923977 | epot = -18.9536325572173 | etot = -13.2825374188245 -965000 ekin = 2.37703902445876 | erot = 3.290048679397 | epot = -18.9496251223776 | etot = -13.2825374185219 -966000 ekin = 2.47063968725093 | erot = 3.1723513983338 | epot = -18.9255285040288 | etot = -13.2825374184441 -967000 ekin = 2.56372995923146 | erot = 3.03797961445187 | epot = -18.8842469918799 | etot = -13.2825374181965 -968000 ekin = 2.65424153344269 | erot = 2.89333166097639 | epot = -18.8301106122161 | etot = -13.282537417797 -969000 ekin = 2.74102206186552 | erot = 2.74597895251273 | epot = -18.7695384316796 | etot = -13.2825374173014 -970000 ekin = 2.82317857356224 | erot = 2.604190086995 | epot = -18.7099060774559 | etot = -13.2825374168987 -971000 ekin = 2.8994689638118 | erot = 2.4760495859706 | epot = -18.6580559662902 | etot = -13.2825374165078 -972000 ekin = 2.9692788351105 | erot = 2.36783972481189 | epot = -18.6196559761964 | etot = -13.282537416274 -973000 ekin = 3.03160430536472 | erot = 2.2837390116559 | epot = -18.5978807332491 | etot = -13.2825374162285 -974000 ekin = 3.08487810189262 | erot = 2.22552920107224 | epot = -18.5929447193212 | etot = -13.2825374163564 -975000 ekin = 3.12708218339791 | erot = 2.19270938701088 | epot = -18.6023289870154 | etot = -13.2825374166067 -976000 ekin = 3.15606698313496 | erot = 2.18294126797245 | epot = -18.6215456680199 | etot = -13.2825374169125 -977000 ekin = 3.16994500148915 | erot = 2.19267118134068 | epot = -18.6451536000414 | etot = -13.2825374172116 -978000 ekin = 3.16742946230438 | erot = 2.21776877388408 | epot = -18.6677356536463 | etot = -13.2825374174579 -979000 ekin = 3.14804045634032 | erot = 2.25406876454721 | epot = -18.6846466385122 | etot = -13.2825374176247 -980000 ekin = 3.11216367300116 | erot = 2.29776911310777 | epot = -18.6924702038109 | etot = -13.282537417702 -981000 ekin = 3.06099214892659 | erot = 2.3456929996696 | epot = -18.6892225662862 | etot = -13.28253741769 -982000 ekin = 2.99639964718071 | erot = 2.39544433336442 | epot = -18.6743813981403 | etot = -13.2825374175951 -983000 ekin = 2.92078844001815 | erot = 2.44547840699747 | epot = -18.6488042644435 | etot = -13.2825374174279 -984000 ekin = 2.83693459158518 | erot = 2.49508912549767 | epot = -18.6145611342876 | etot = -13.2825374172048 -985000 ekin = 2.74783419632812 | erot = 2.5443043349293 | epot = -18.574675948205 | etot = -13.2825374169476 -986000 ekin = 2.65654531631453 | erot = 2.59369131479764 | epot = -18.5327740477957 | etot = -13.2825374166835 -987000 ekin = 2.56602543639744 | erot = 2.64409903932047 | epot = -18.4926618921587 | etot = -13.2825374164408 -988000 ekin = 2.47897321242724 | erot = 2.69638105728562 | epot = -18.4578916859573 | etot = -13.2825374162445 -989000 ekin = 2.39763961356463 | erot = 2.75059396001095 | epot = -18.4307709898088 | etot = -13.2825374162332 -990000 ekin = 2.32368779513216 | erot = 2.8060334288419 | epot = -18.4122586401602 | etot = -13.2825374161862 -991000 ekin = 2.25825301239778 | erot = 2.86226671700632 | epot = -18.403057145624 | etot = -13.2825374162199 -992000 ekin = 2.20187988804497 | erot = 2.91825634883864 | epot = -18.40267365322 | etot = -13.2825374163364 -993000 ekin = 2.15452775813786 | erot = 2.97231721272995 | epot = -18.4093823873994 | etot = -13.2825374165316 -994000 ekin = 2.1156117684003 | erot = 3.02214023540268 | epot = -18.4202894205965 | etot = -13.2825374167935 -995000 ekin = 2.0840816135671 | erot = 3.0648940369717 | epot = -18.4315130676401 | etot = -13.2825374171013 -996000 ekin = 2.05854312781033 | erot = 3.09743221589021 | epot = -18.4385127611221 | etot = -13.2825374174216 -997000 ekin = 2.03742523644506 | erot = 3.11662356541409 | epot = -18.4365862195703 | etot = -13.2825374177112 -998000 ekin = 2.0191844917443 | erot = 3.11978989754515 | epot = -18.4215118072117 | etot = -13.2825374179223 -999000 ekin = 2.00252382756565 | erot = 3.10518925660486 | epot = -18.3902505021827 | etot = -13.2825374180121 -1000000 ekin = 1.98658902728357 | erot = 3.07244218051013 | epot = -18.341568625748 | etot = -13.2825374179543 - 1000000 0.088292846 -1.1874188 0.041070751 -1.0221862 -7.1515284e-05 -Loop time of 31.8631 on 4 procs for 1000000 steps with 16 atoms - -Performance: 27116.007 tau/day, 31384.268 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.7557 | 14.198 | 24.52 | 210.8 | 44.56 -Bond | 0.22678 | 0.45105 | 0.74273 | 29.9 | 1.42 -Neigh | 0.00012 | 0.00012675 | 0.00013 | 0.0 | 0.00 -Comm | 2.6837 | 2.8338 | 3.0258 | 7.8 | 8.89 -Output | 2e-05 | 2.75e-05 | 3e-05 | 0.0 | 0.00 -Modify | 0.43472 | 0.8763 | 1.3871 | 38.7 | 2.75 -Other | | 13.5 | | | 42.38 - -Nlocal: 4 ave 7 max 1 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 10.5 ave 12 max 9 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 38.75 ave 63 max 11 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 155 -Ave neighs/atom = 9.6875 -Ave special neighs/atom = 3.75 -Neighbor list builds = 6 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:31 diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index bf44e1d5ed..b2737fc4cd 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -328,9 +328,8 @@ void BondOxdnaFene::coeff(int narg, char **arg) void BondOxdnaFene::init_style() { - if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 || - force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0) - error->all(FLERR,"Must use 'special_bonds lj 0 1 1 coul 1 1 1' with bond style oxdna/fene"); + if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) + error->all(FLERR,"Must use 'special_bonds lj 0 1 1' with bond style oxdna/fene, oxdna2/fene or oxrna2/fene"); } /* ---------------------------------------------------------------------- */ From 7fe2df423f6214ae5143804b1713e52317128ee6 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Fri, 3 Jul 2020 14:22:43 -0600 Subject: [PATCH 37/79] Added a package README --- src/MLIAP/README | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) create mode 100644 src/MLIAP/README diff --git a/src/MLIAP/README b/src/MLIAP/README new file mode 100644 index 0000000000..77e38d3c62 --- /dev/null +++ b/src/MLIAP/README @@ -0,0 +1,30 @@ +This package provides a general interface to families of +machine-learning interatomic potentials (MLIAPs). This interface consists +of a mliap pair style and a mliap compute. + +The mliap pair style is used when running simulations with energies and +forces calculated by an MLIAP. The interface allows separate +definitions of the interatomic potential functional form (*model*) +and the geometric quantities that characterize the atomic positions +(*descriptor*). By defining *model* and *descriptor* separately, +it is possible to use many different models with a given descriptor, +or many different descriptors with a given model. Currently, the pair_style +supports just two models, *linear* and *quadratic*, +and one descriptor, *sna*, the SNAP descriptor, including the +linear, quadratic, and chem variants. Work is currently underway to extend +the interface to handle neural network energy models, +and it is also straightforward to add new descriptor styles. + +The mliap compute style provides gradients of the energy, force, +and stress tensor w.r.t. model parameters. +These are useful when training MLIAPs to match target data. +Any *model or *descriptor* that has been implemented for the +*mliap* pair style can also be accessed by the *mliap* compute. +In addition to the energy, force, and stress gradients, w.r.t. +each *model* parameter, the compute also calculates the energy, +force, and stress contributions from a user-specified +reference potential. + +To see how this command +can be used within a Python workflow to train machine-learning interatomic +potentials, see the examples in FitSNAP https://github.com/FitSNAP/FitSNAP>. From 53415592d2bef18c68ce391eb27f3c779ff34c28 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 3 Jul 2020 22:20:28 -0400 Subject: [PATCH 38/79] compute gyration/shape/chunk did not update the number of local array rows --- src/USER-MISC/compute_gyration_shape_chunk.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-MISC/compute_gyration_shape_chunk.cpp b/src/USER-MISC/compute_gyration_shape_chunk.cpp index b493455ebf..116d851024 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.cpp +++ b/src/USER-MISC/compute_gyration_shape_chunk.cpp @@ -178,6 +178,7 @@ void ComputeGyrationShapeChunk::allocate() former_nchunks = current_nchunks; memory->create(shape_parameters,current_nchunks,6,"gyration/shape/chunk:shape_parameters"); array = shape_parameters; + size_array_rows = current_nchunks; } /* ---------------------------------------------------------------------- From c37b5e50b1fa4f7c0dd159c1d37bba0b237758f4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 3 Jul 2020 22:35:53 -0400 Subject: [PATCH 39/79] flag error when trying to compute an average of an empty vector --- src/variable.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/variable.cpp b/src/variable.cpp index efdc701c1a..e3733314af 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -4205,6 +4205,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree, if (eval_in_progress[ivar]) print_var_error(FLERR,"Variable has circular dependency",ivar); + if ((method == AVE) && (nvec == 0)) + print_var_error(FLERR,"Cannot compute average of empty vector",ivar); + double *vec; nvec = compute_vector(ivar,&vec); nstride = 1; From 6de020805fb9738d78929019f7e0f3e043d23ec7 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 3 Jul 2020 23:55:26 -0500 Subject: [PATCH 40/79] Fixed a bug with tersoff/gpu with building the short neighbor list --- lib/gpu/lal_tersoff.cpp | 5 ++--- lib/gpu/lal_tersoff.cu | 16 ++++++++-------- 2 files changed, 10 insertions(+), 11 deletions(-) diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index 27143acb0c..6574e7dfa6 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -250,10 +250,9 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &cutsq, &map, - &elem2param, &_nelements, &_nparams, + this->k_short_nbor.run(&this->atom->x, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &ainum, + &this->dev_short_nbor, &_cutshortsq, &ainum, &nbor_pitch, &this->_threads_per_atom); // re-allocate zetaij if necessary diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 2e68215ff8..1068b2a7f5 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -165,13 +165,12 @@ _texture( ts5_tex,int4); #endif __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, - const __global numtyp *restrict cutsq, - const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, + const double _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; @@ -186,7 +185,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; int itype=ix.w; - itype=map[itype]; int ncount = 0; int m = nbor; @@ -201,8 +199,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; - jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -210,7 +206,7 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq= cutsq[ijparam]) continue; // compute zeta_ij z = (acctyp)0; @@ -460,7 +457,8 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - // rsq= cutsq[ijparam]) continue; + numtyp feng[2]; numtyp ijparam_lam1 = ts1[ijparam].x; numtyp4 ts2_ijparam = ts2[ijparam]; @@ -574,6 +572,7 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + if (rsq1 >= cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -757,6 +756,7 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + //if (rsq1 >= cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; @@ -853,7 +853,6 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, delr2[2] = kx.z-jx.z; numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (rsq2 > cutsq[jikparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); numtyp4 ts1_param, ts2_param, ts4_param; @@ -995,6 +994,7 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + //if (rsq1 >= cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; From 9f733fb305f5c3ae4128129a5238b7eb0649d6e8 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 4 Jul 2020 00:23:34 -0500 Subject: [PATCH 41/79] Removed unused variables --- lib/gpu/lal_tersoff.cu | 33 ++++++--------------------------- 1 file changed, 6 insertions(+), 27 deletions(-) diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 1068b2a7f5..604ba7e64b 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -184,7 +184,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; - int itype=ix.w; int ncount = 0; int m = nbor; @@ -198,7 +197,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; - int jtype=jx.w; // Compute r12 numtyp delx = ix.x-jx.x; @@ -303,7 +301,6 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, delr1.y = jx.y-ix.y; delr1.z = jx.z-ix.z; numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z; - //if (rsq1 >= cutsq[ijparam]) continue; // compute zeta_ij z = (acctyp)0; @@ -714,7 +711,7 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -748,7 +745,6 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -756,7 +752,6 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - //if (rsq1 >= cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; @@ -796,21 +791,14 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; @@ -952,7 +940,7 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -986,7 +974,6 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -994,7 +981,6 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - //if (rsq1 >= cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; @@ -1034,21 +1020,14 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; From fac3c70d024b3e25cba30b0f303f7e54a7b102cf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 04:47:38 -0400 Subject: [PATCH 42/79] update style --- src/main.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/main.cpp b/src/main.cpp index 2f0d953fd7..320404b8dd 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -50,9 +50,9 @@ int main(int argc, char **argv) LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD); lammps->input->file(); delete lammps; - } catch(LAMMPSAbortException & ae) { + } catch(LAMMPSAbortException &ae) { MPI_Abort(ae.universe, 1); - } catch(LAMMPSException & e) { + } catch(LAMMPSException &e) { MPI_Finalize(); exit(1); } From de815ed6ba2f383b644e9b7a6826b1fed10a4c64 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 04:48:16 -0400 Subject: [PATCH 43/79] must not pass NULL pointer now that we use const std::string references --- src/library.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/library.cpp b/src/library.cpp index b6e2bb469b..2677d649e7 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1725,7 +1725,7 @@ int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) { if(!error->get_last_error().empty()) { int error_type = error->get_last_error_type(); strncpy(buffer, error->get_last_error().c_str(), buffer_size-1); - error->set_last_error(NULL, ERROR_NONE); + error->set_last_error("", ERROR_NONE); return error_type; } return 0; From 9de3077b19f5b3864243be424286b7d108e07ac3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 05:12:35 -0400 Subject: [PATCH 44/79] change misleading source code formatting --- src/USER-QTB/fix_qtb.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp index 646cf06ce2..a29dbc70a1 100644 --- a/src/USER-QTB/fix_qtb.cpp +++ b/src/USER-QTB/fix_qtb.cpp @@ -70,7 +70,8 @@ FixQTB::FixQTB(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"damp") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command"); t_period = force->numeric(FLERR,arg[iarg+1]); - if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period; + if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); + fric_coef = 1/t_period; iarg += 2; } else if (strcmp(arg[iarg],"seed") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command"); From 6f8b8c2f71ed66c91e784c50be45693db08c3040 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 08:25:24 -0400 Subject: [PATCH 45/79] more application of fmtlib and utils::logmesg() --- src/KOKKOS/pppm_kokkos.cpp | 69 +++++++++++++++---------------------- src/USER-OMP/msm_cg_omp.cpp | 26 +++++--------- 2 files changed, 35 insertions(+), 60 deletions(-) diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 68a72c9a53..8a87773816 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -31,6 +31,8 @@ #include "error.h" #include "atom_masks.h" #include "kokkos.h" +#include "utils.h" +#include "fmt/format.h" #include "math_const.h" #include "math_special_kokkos.h" @@ -194,7 +196,7 @@ void PPPMKokkos::init() error->universe_all(FLERR,"PPPM can only currently be used with " "comm_style brick"); - if (!atomKK->q_flag) error->all(FLERR,"Kspace style requires atomKK attribute q"); + if (!atomKK->q_flag) error->all(FLERR,"Kspace style requires atom attribute q"); if (slabflag == 0 && domain->nonperiodic > 0) error->all(FLERR,"Cannot use non-periodic boundaries with PPPM"); @@ -204,11 +206,8 @@ void PPPMKokkos::init() error->all(FLERR,"Incorrect boundaries with slab PPPM"); } - if (order < 2 || order > MAXORDER) { - char str[128]; - sprintf(str,"PPPM order cannot be < 2 or > than %d",MAXORDER); - error->all(FLERR,str); - } + if (order < 2 || order > MAXORDER) + error->all(FLERR,fmt::format("PPPM order cannot be < 2 or > {}",MAXORDER)); // compute two charge force @@ -304,31 +303,17 @@ void PPPMKokkos::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - - if (screen) { - fprintf(screen," G vector (1/distance) = %g\n",g_ewald); - fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); - fprintf(screen," stencil order = %d\n",order); - fprintf(screen," estimated absolute RMS force accuracy = %g\n", - estimated_accuracy); - fprintf(screen," estimated relative force accuracy = %g\n", - estimated_accuracy/two_charge_force); - fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); - fprintf(screen," 3d grid and FFT values/proc = %d %d\n", - ngrid_max,nfft_both_max); - } - if (logfile) { - fprintf(logfile," G vector (1/distance) = %g\n",g_ewald); - fprintf(logfile," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); - fprintf(logfile," stencil order = %d\n",order); - fprintf(logfile," estimated absolute RMS force accuracy = %g\n", - estimated_accuracy); - fprintf(logfile," estimated relative force accuracy = %g\n", - estimated_accuracy/two_charge_force); - fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); - fprintf(logfile," 3d grid and FFT values/proc = %d %d\n", - ngrid_max,nfft_both_max); - } + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); + mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm); + mesg += fmt::format(" stencil order = {}\n",order); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", + estimated_accuracy); + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", + estimated_accuracy/two_charge_force); + mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; + mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", + ngrid_max,nfft_both_max); + utils::logmesg(lmp,mesg); } // allocate K-space dependent memory @@ -638,7 +623,7 @@ void PPPMKokkos::compute(int eflag, int vflag) //nall = atomKK->nlocal + atomKK->nghost; //newton_pair = force->newton_pair; - // if atomKK count has changed, update qsum and qsqsum + // if atom count has changed, update qsum and qsqsum if (atomKK->natoms != natoms_original) { qsum_qsq(); @@ -662,7 +647,7 @@ void PPPMKokkos::compute(int eflag, int vflag) domain->x2lamda(atomKK->nlocal); } - // extend size of per-atomKK arrays if necessary + // extend size of per-atom arrays if necessary if (atomKK->nmax > nmax) { //memory->destroy(part2grid); @@ -688,7 +673,7 @@ void PPPMKokkos::compute(int eflag, int vflag) // compute potential gradient on my FFT grid and // portion of e_long on this proc's FFT grid // return gradients (electric fields) in 3d brick decomposition - // also performs per-atomKK calculations via poisson_peratom() + // also performs per-atom calculations via poisson_peratom() poisson(); @@ -697,7 +682,7 @@ void PPPMKokkos::compute(int eflag, int vflag) cg->forward_comm(this,FORWARD_IK); - // extra per-atomKK energy/virial communication + // extra per-atom energy/virial communication if (evflag_atom) cg_peratom->forward_comm(this,FORWARD_IK_PERATOM); @@ -706,7 +691,7 @@ void PPPMKokkos::compute(int eflag, int vflag) fieldforce(); - // extra per-atomKK energy/virial communication + // extra per-atom energy/virial communication if (evflag_atom) fieldforce_peratom(); @@ -733,7 +718,7 @@ void PPPMKokkos::compute(int eflag, int vflag) for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i]; } - // per-atomKK energy/virial + // per-atom energy/virial // energy includes self-energy correction // notal accounts for TIP4P tallying d_eatom/vatom for ghost atoms @@ -896,7 +881,7 @@ void PPPMKokkos::deallocate() } /* ---------------------------------------------------------------------- - allocate per-atomKK memory that depends on # of K-vectors and order + allocate per-atom memory that depends on # of K-vectors and order ------------------------------------------------------------------------- */ template @@ -927,7 +912,7 @@ void PPPMKokkos::allocate_peratom() } /* ---------------------------------------------------------------------- - deallocate per-atomKK memory that depends on # of K-vectors and order + deallocate per-atom memory that depends on # of K-vectors and order ------------------------------------------------------------------------- */ template @@ -1858,7 +1843,7 @@ void PPPMKokkos::poisson_ik() Kokkos::parallel_for(Kokkos::RangePolicy(0,nfft),*this); copymode = 0; - // extra FFTs for per-atomKK energy/virial + // extra FFTs for per-atom energy/virial if (evflag_atom) poisson_peratom(); @@ -2903,7 +2888,7 @@ void PPPMKokkos::slabcorr() MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world); // need to make non-neutral systems and/or - // per-atomKK energy translationally invariant + // per-atom energy translationally invariant dipole_r2 = 0.0; if (eflag_atom || fabs(qsum) > SMALL) { @@ -2926,7 +2911,7 @@ void PPPMKokkos::slabcorr() if (eflag_global) energy += qscale * e_slabcorr; - // per-atomKK energy + // per-atom energy if (eflag_atom) { efact = qscale * MY_2PI/volume; diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index 16db4857d6..8ff954e83f 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/src/USER-OMP/msm_cg_omp.cpp @@ -32,10 +32,8 @@ #include "memory.h" #include "thr_omp.h" #include "timer.h" - -#if defined(_OPENMP) -#include -#endif +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; @@ -148,20 +146,12 @@ void MSMCGOMP::compute(int eflag, int vflag) charged_frac = static_cast(charged_all) * 100.0 / static_cast(atom->natoms); - if (me == 0) { - if (screen) - fprintf(screen, - " MSM/cg optimization cutoff: %g\n" - " Total charged atoms: %.1f%%\n" - " Min/max charged atoms/proc: %.1f%% %.1f%%\n", - smallq,charged_frac,charged_fmin,charged_fmax); - if (logfile) - fprintf(logfile, - " MSM/cg optimization cutoff: %g\n" - " Total charged atoms: %.1f%%\n" - " Min/max charged atoms/proc: %.1f%% %.1f%%\n", - smallq,charged_frac,charged_fmin,charged_fmax); - } + if (me == 0) + utils::logmesg(MSM::lmp,fmt::format(" MSM/cg optimization cutoff: {:.8g}\n" + " Total charged atoms: {:.1f}%\n" + " Min/max charged atoms/proc: {:.1f}%" + " {:.1f}%\n",smallq, + charged_frac,charged_fmin,charged_fmax)); } // only need to rebuild this list after a neighbor list update From cfaa3be898368d34daf72d9d353341706c6ff9e6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 08:26:00 -0400 Subject: [PATCH 46/79] reduce screen output precision --- src/KSPACE/ewald.cpp | 6 +++--- src/KSPACE/ewald_dipole.cpp | 6 +++--- src/KSPACE/ewald_dipole_spin.cpp | 6 +++--- src/KSPACE/ewald_disp.cpp | 6 +++--- src/KSPACE/msm.cpp | 4 ++-- src/KSPACE/msm_cg.cpp | 2 +- src/KSPACE/pppm.cpp | 6 +++--- src/KSPACE/pppm_cg.cpp | 2 +- src/KSPACE/pppm_dipole.cpp | 6 +++--- src/KSPACE/pppm_dipole_spin.cpp | 6 +++--- src/KSPACE/pppm_disp.cpp | 6 +++--- 11 files changed, 28 insertions(+), 28 deletions(-) diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index faa8944368..efb35d42b8 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -185,10 +185,10 @@ void Ewald::init() // stats if (comm->me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n", kcount,kmax,kmax3d); diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index 667f9a172a..1921b8dc55 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -192,10 +192,10 @@ void EwaldDipole::init() // stats if (comm->me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n", kcount,kmax,kmax3d); diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index e44ef92110..bdbb737de8 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -182,10 +182,10 @@ void EwaldDipoleSpin::init() // stats if (comm->me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += fmt::format(" KSpace vectors: actual max1d max3d = {} {} {}\n", kcount,kmax,kmax3d); diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 9ca89f0b74..73a0fbdff8 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -171,7 +171,7 @@ void EwaldDisp::init() "on system with no charge, dipole, or LJ particles"); if (fabs(qsum) > SMALL && comm->me == 0) error->warning(FLERR,fmt::format("System is not charge neutral, " - "net charge = {}",qsum)); + "net charge = {:.8g}",qsum)); if (!function[1] && !function[2]) dispersionflag = 0; if (!function[3]) dipoleflag = 0; @@ -227,8 +227,8 @@ void EwaldDisp::init() } } - if (!comm->me) - utils::logmesg(lmp,fmt::format(" G vector = {}, accuracy = {}\n", + if (comm->me == 0) + utils::logmesg(lmp,fmt::format(" G vector = {:.8g}, accuracy = {:.8g}\n", g_ewald,accuracy)); g_ewald_6 = g_ewald; diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index e4e5846c9e..e522ccb7ad 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -205,9 +205,9 @@ void MSM::init() if (me == 0) { std::string mesg = fmt::format(" 3d grid size/proc = {}\n", ngrid_max); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_error); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_error/two_charge_force); mesg += fmt::format(" grid = {} {} {}\n",nx_msm[0],ny_msm[0],nz_msm[0]); mesg += fmt::format(" order = {}\n",order); diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 6baeb3e62c..43bb106051 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -143,7 +143,7 @@ void MSMCG::compute(int eflag, int vflag) / static_cast(atom->natoms); if (me == 0) - utils::logmesg(lmp,fmt::format(" MSM/cg optimization cutoff: {}\n" + utils::logmesg(lmp,fmt::format(" MSM/cg optimization cutoff: {:.8g}\n" " Total charged atoms: {:.1f}%\n" " Min/max charged atoms/proc: {:.1f}%" " {:.1f}%\n",smallq, diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index becfeb31ef..a44fc4ab6c 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -346,12 +346,12 @@ void PPPM::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm); mesg += fmt::format(" stencil order = {}\n",order); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index de4a7aa494..14631c480e 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -154,7 +154,7 @@ void PPPMCG::compute(int eflag, int vflag) / static_cast(atom->natoms); if (me == 0) - utils::logmesg(lmp,fmt::format(" PPPM/cg optimization cutoff: {}\n" + utils::logmesg(lmp,fmt::format(" PPPM/cg optimization cutoff: {:.8g}\n" " Total charged atoms: {:.1f}%\n" " Min/max charged atoms/proc: {:.1f}%" " {:.1f}%\n",smallq, diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 0ec7949a1a..314e8704b3 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -244,12 +244,12 @@ void PPPMDipole::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm); mesg += fmt::format(" stencil order = {}\n",order); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index 71ef5a1b44..a4373eb276 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -224,12 +224,12 @@ void PPPMDipoleSpin::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - std::string mesg = fmt::format(" G vector (1/distance) = {}\n",g_ewald); + std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n",g_ewald); mesg += fmt::format(" grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm); mesg += fmt::format(" stencil order = {}\n",order); - mesg += fmt::format(" estimated absolute RMS force accuracy = {}\n", + mesg += fmt::format(" estimated absolute RMS force accuracy = {:.8g}\n", estimated_accuracy); - mesg += fmt::format(" estimated relative force accuracy = {}\n", + mesg += fmt::format(" estimated relative force accuracy = {:.8g}\n", estimated_accuracy/two_charge_force); mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 7c1b01f674..b5fd14796c 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -475,14 +475,14 @@ void PPPMDisp::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - std::string mesg = fmt::format(" Coulomb G vector (1/distance)= {}\n", + std::string mesg = fmt::format(" Coulomb G vector (1/distance)= {:.8g}\n", g_ewald); mesg += fmt::format(" Coulomb grid = {} {} {}\n", nx_pppm,ny_pppm,nz_pppm); mesg += fmt::format(" Coulomb stencil order = {}\n",order); mesg += fmt::format(" Coulomb estimated absolute RMS force accuracy " - "= {}\n",acc); - mesg += fmt::format(" Coulomb estimated relative force accuracy = {}\n", + "= {:.8g}\n",acc); + mesg += fmt::format(" Coulomb estimated relative force accuracy = {:.8g}\n", acc/two_charge_force); mesg += " using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"; mesg += fmt::format(" 3d grid and FFT values/proc = {} {}\n", From 37b2778d4b377d64cbc885919f4c19851536dfdc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 13:34:35 -0400 Subject: [PATCH 47/79] Remove debug output --- src/MLIAP/pair_mliap.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index 14d4cce753..a42e7dc231 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -310,8 +310,6 @@ void PairMLIAP::init_style() double PairMLIAP::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - printf("itype = %d jtype = %d map[i] = %d map[j] = %d cutsq = %g\n", - i,j,map[i],map[j],descriptor->cutsq[map[i]][map[j]]); return sqrt(descriptor->cutsq[map[i]][map[j]]); } From 34cfe07f9733a0f6a4de71038c0d99a7ae8eb9f1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 17:20:47 -0400 Subject: [PATCH 48/79] fix energy computation bug in pair style nm/cut/omp --- src/USER-OMP/pair_nm_cut_omp.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-OMP/pair_nm_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_omp.cpp index ef68071b68..a937668fdd 100644 --- a/src/USER-OMP/pair_nm_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_omp.cpp @@ -147,6 +147,7 @@ void PairNMCutOMP::eval(int iifrom, int iito, ThrData * const thr) evdwl = e0nmi[jtype] * (mmi[jtype]*r0ni[jtype]*rninv - nni[jtype]*r0mi[jtype]*rminv) - offseti[jtype]; + evdwl *= factor_lj; } if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR, From 75977367a1782fd521c77cf10ab5337a69b68730 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 17:21:19 -0400 Subject: [PATCH 49/79] fix memory leak --- unittest/force-styles/pair_style.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/pair_style.cpp index 9913a5dd2e..5f55c78b95 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/pair_style.cpp @@ -1022,6 +1022,9 @@ TEST(PairStyle, single) std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; } test_config.prerequisites.pop_back(); + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); GTEST_SKIP(); } test_config.prerequisites.pop_back(); From fcec94579c3bb825e3b45bf0b468d167ea57c857 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 17:21:51 -0400 Subject: [PATCH 50/79] skip tests for single and extract when testing kspace styles (and pair styles are disabled) --- unittest/force-styles/pair_style.cpp | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/pair_style.cpp index 5f55c78b95..f3a9325ae8 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/pair_style.cpp @@ -1050,6 +1050,14 @@ TEST(PairStyle, single) GTEST_SKIP(); } + if (!pair->compute_flag) { + std::cerr << "Pair style disabled" << std::endl; + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + GTEST_SKIP(); + } + // The single function in EAM is different from what we assume // here, therefore we have to skip testing those pair styles. if ((test_config.pair_style.substr(0, 3) == "eam") || @@ -1265,7 +1273,16 @@ TEST(PairStyle, extract) } GTEST_SKIP(); } + Pair *pair = lmp->force->pair; + if (!pair->compute_flag) { + std::cerr << "Pair style disabled" << std::endl; + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + GTEST_SKIP(); + } + void *ptr = nullptr; int dim = 0; for (auto &extract : test_config.extract) { From ffe8e1c0e9395ae6297d272ba86acd79f8f92d09 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 17:22:27 -0400 Subject: [PATCH 51/79] add tests for kspace styles using the pair style tester tool --- unittest/force-styles/CMakeLists.txt | 8 ++ unittest/force-styles/tests/kspace-ewald.yaml | 90 ++++++++++++++++++ unittest/force-styles/tests/kspace-msm.yaml | 89 ++++++++++++++++++ .../force-styles/tests/kspace-msm_cg.yaml | 93 +++++++++++++++++++ unittest/force-styles/tests/kspace-pppm.yaml | 88 ++++++++++++++++++ .../force-styles/tests/kspace-pppm_cg.yaml | 92 ++++++++++++++++++ .../force-styles/tests/kspace-pppm_tip4p.yaml | 90 ++++++++++++++++++ 7 files changed, 550 insertions(+) create mode 100644 unittest/force-styles/tests/kspace-ewald.yaml create mode 100644 unittest/force-styles/tests/kspace-msm.yaml create mode 100644 unittest/force-styles/tests/kspace-msm_cg.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm_cg.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm_tip4p.yaml diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index f68f58cd48..29487205b3 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -78,3 +78,11 @@ foreach(TEST ${ANGLE_TESTS}) add_test(NAME ${TNAME} COMMAND angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") endforeach() + +# kspace style tester, currently uses the pair style tool +file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/kspace-*.yaml) +foreach(TEST ${KSPACE_TESTS}) + string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1" TNAME ${TEST}) + add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") +endforeach() diff --git a/unittest/force-styles/tests/kspace-ewald.yaml b/unittest/force-styles/tests/kspace-ewald.yaml new file mode 100644 index 0000000000..34020f0f21 --- /dev/null +++ b/unittest/force-styles/tests/kspace-ewald.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 16:24:37 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair coul/long + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + pair_modify compute no + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 21 5.1865366949828340e-01 5.4317145701042313e-01 -1.1631741076591826e+00 + 22 -2.9464392578389154e-01 -1.2315564069397771e-01 5.8314694239034537e-01 + 23 -2.8787383348123141e-01 -2.9290360518755271e-01 5.5633005396803725e-01 + 19 -2.5925238656641114e-01 -7.7445922519024368e-01 7.7104511596189840e-01 + 18 7.3018610540764362e-01 1.5461055670151038e+00 -1.3881536264098457e+00 + 20 -3.9378990654178680e-01 -7.0329956300491681e-01 7.3166048501802450e-01 + 28 5.7108983323284834e-01 -9.1775706639800869e-01 5.4074973616906874e-01 + 4 1.6297859881038013e-01 2.8852601805448030e-02 -7.8017660002613662e-02 + 10 -5.1661247919076315e-02 1.1067475077169277e-01 -1.4424117291445063e-02 + 11 -8.4669875945943968e-02 1.5095743463211175e-01 -3.9244483347652757e-02 + 12 4.5741440577763515e-01 -4.2654712552449048e-01 3.4699693870060742e-02 + 14 -1.7228226924755827e-01 1.3656996830861831e-01 1.0360775552908682e-02 + 3 -3.4431684378643801e-02 -9.3072637218381445e-03 1.9955288801521635e-02 + 6 5.6481531228200665e-01 4.1679985765871463e-01 -6.7651881147911153e-01 + 7 -3.4209721978750263e-01 -3.9984396831970670e-01 3.9336252837675573e-01 + 15 -1.3781820350751567e-01 8.5592039476758322e-02 -1.4389247636706383e-02 + 8 -1.4129044569095472e-01 -6.1689555678793007e-01 3.3944432308292943e-01 + 9 1.8222478940751916e-01 3.2011243047943372e-01 5.0862878355165030e-02 + 16 -3.4310225376566400e-01 4.3356489402218990e-01 5.3260202948641322e-01 + 17 1.3398758000490049e-01 -4.1297852445140776e-01 -7.8816943288763353e-01 + 5 1.6019985134449477e-01 7.5436361467604754e-02 -3.7764143515459606e-02 + 13 -1.5597032418106432e-01 1.1611461366044702e-01 2.6848241030334750e-02 + 2 2.1693903829318817e-01 -2.7927861552229305e-01 -1.3475460244562354e-01 + 1 -5.2206771887658943e-01 8.2092716641334329e-02 2.1545324956261508e-01 + 27 -8.5924682160715782e-01 1.6508884428561106e+00 -9.3704327419507161e-01 + 29 4.1169480682986315e-01 -8.0573566099654348e-01 4.4310526866546374e-01 + 24 6.2598634622894167e-02 1.7443480404415288e+00 -2.7842233968885233e-01 + 25 1.2975379714426077e-01 -7.0440473186448149e-01 2.2596057943898584e-01 + 26 -2.2233830537492869e-01 -9.7471462858413116e-01 7.4488656828669883e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 21 5.2076835975486691e-01 4.5601795499973558e-01 -1.1110809178173753e+00 + 22 -2.9120050706059641e-01 -8.0665791336783074e-02 5.6040742991458292e-01 + 23 -2.8866170450889661e-01 -2.5716209793518796e-01 5.3128223623838711e-01 + 19 -2.7088413374068859e-01 -7.9215425933650285e-01 7.5604613371755158e-01 + 18 7.7397436657562158e-01 1.6015897231975136e+00 -1.3411009805732605e+00 + 20 -4.2037849752144973e-01 -7.3410538126156533e-01 7.0882595972074158e-01 + 28 5.7544277372884678e-01 -9.1125861496507965e-01 5.1442393569132128e-01 + 4 1.6406845115729854e-01 2.7543539883769418e-02 -8.1678227354518865e-02 + 10 -5.3387959585852449e-02 1.1160921489579331e-01 -1.9059202702325560e-02 + 11 -8.6636270972111143e-02 1.5449691819383507e-01 -4.3272636382879377e-02 + 12 4.6275716349434198e-01 -4.2637350337910229e-01 5.4575004324550480e-02 + 14 -1.7360810164936916e-01 1.3766811932401099e-01 5.6897379083826688e-03 + 3 -3.4147604853950062e-02 -9.1090627204342915e-03 2.1035912070905265e-02 + 6 5.5863364748987443e-01 4.1079611179920561e-01 -7.0858771647783991e-01 + 7 -3.4237649725585267e-01 -4.0311543472850014e-01 4.1426662722349883e-01 + 15 -1.3806462022003005e-01 8.4210856059166131e-02 -2.2212680975988292e-02 + 8 -1.2874171503181930e-01 -6.1355649693097880e-01 3.7351123939364295e-01 + 9 1.7188247077160543e-01 3.1558133464946975e-01 2.9164486652103225e-02 + 16 -3.5506080148101132e-01 4.4005918792192078e-01 5.1104392973553725e-01 + 17 1.4397140841118727e-01 -4.0692481244891143e-01 -7.6547412744407850e-01 + 5 1.5795249062185149e-01 7.5138560194176501e-02 -4.3111401163038729e-02 + 13 -1.5766852192008335e-01 1.1681031599219645e-01 2.0747636179675545e-02 + 2 2.0274903616148196e-01 -2.8569598893839182e-01 -1.4769032550284392e-01 + 1 -5.0867482734735914e-01 8.3574364736602638e-02 2.3859366585165909e-01 + 27 -8.6788944488631092e-01 1.6456010755499724e+00 -8.8866425392486648e-01 + 29 4.1466363894324065e-01 -8.0453174714178211e-01 4.1596367608693868e-01 + 24 7.6971773481289488e-02 1.6938942477865231e+00 -2.6190446160899106e-01 + 25 1.1759949732622851e-01 -6.8186152759768226e-01 2.1305657333424061e-01 + 26 -2.2405386988235390e-01 -9.4807680646299108e-01 6.5202747884286760e-02 +... diff --git a/unittest/force-styles/tests/kspace-msm.yaml b/unittest/force-styles/tests/kspace-msm.yaml new file mode 100644 index 0000000000..e7ec1246ca --- /dev/null +++ b/unittest/force-styles/tests/kspace-msm.yaml @@ -0,0 +1,89 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 16:24:16 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair coul/msm + kspace msm +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style msm 1.0e-4 + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for USER-OMP with msm +input_file: in.fourmol +pair_style: coul/msm 12.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 8 1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01 + 10 -2.0672900504789076e-02 1.6267660397450753e-02 3.1642325617085749e-02 + 11 -2.6077347154308362e-02 2.5698647975433354e-02 3.9926142487441321e-02 + 12 1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01 + 13 -5.8109748793923867e-02 2.0198435165201065e-02 4.3686597342588833e-02 + 14 -4.1188291677340401e-02 1.5483839448333378e-02 3.3581503274580475e-02 + 21 3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01 + 22 -2.1179780459421113e-01 1.1630259668318758e-01 5.7538328830163223e-02 + 23 -1.5378773433013196e-01 8.2471585685037790e-02 8.8670855699777451e-02 + 2 2.8269278524385981e-02 -3.4942207920179560e-02 1.0640770297542697e-01 + 3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03 + 4 4.7243507011203875e-02 5.7225810677036214e-03 2.2981157415777751e-02 + 6 8.8800593109410506e-02 3.0616972893154053e-02 1.7757857593900081e-01 + 7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01 + 19 -1.1497979411501752e-01 -9.8017275380857638e-02 6.3040972959571770e-02 + 15 -4.1921005103050787e-02 4.6161233544482179e-03 4.0635456166781297e-02 + 18 2.9446307550914391e-01 2.1107871134197267e-01 -2.3822295188757561e-01 + 20 -1.7622648355130471e-01 -1.3725908418675883e-01 1.0944379079200225e-01 + 9 -1.8208650616643934e-02 2.4182790534936032e-02 9.4524210516868185e-02 + 27 -3.3273527730870717e-01 2.9848870486028883e-02 -1.1257620438329453e-01 + 28 2.1291483938325045e-01 -4.0520384302646095e-02 8.8122927793408815e-02 + 29 1.5537778047382528e-01 2.1826593660998664e-02 4.1685376599454566e-02 + 16 -2.2170937444674826e-01 1.5851926934095659e-01 1.9868545500611781e-01 + 17 1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01 + 1 -1.2431042274554520e-01 1.9802439635164294e-02 -1.2934560805652109e-01 + 5 4.3987668885808254e-02 2.8248082526437083e-03 1.9808257579061947e-02 + 25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02 + 24 2.1889058460877792e-01 1.9224905198267170e-01 2.0132393658378891e-01 + 26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 8 2.0529391217276313e-02 -5.6229104146331463e-02 -1.6966239180338430e-01 + 10 -2.1260287609426037e-02 1.6896602480217661e-02 2.9805778614241166e-02 + 11 -2.6787203590662192e-02 2.7002448821367347e-02 3.7866163729568809e-02 + 12 1.3927684617084721e-01 -4.7499913344737785e-02 -1.1937480424050728e-01 + 13 -5.8902152396003826e-02 2.0637558263331083e-02 4.1449659923341826e-02 + 14 -4.2055621175489395e-02 1.5988551318080933e-02 3.1691352487934213e-02 + 21 3.9431124250062455e-01 -2.0865402929544438e-01 -2.3516889054524270e-01 + 22 -2.1464373504867226e-01 1.2609160477017470e-01 5.6063357195067547e-02 + 23 -1.5462425801748647e-01 9.1610017953232106e-02 8.5280739401894123e-02 + 2 2.4443448954388814e-02 -3.8871920428097999e-02 9.9786657535481771e-02 + 3 -8.1103385046785870e-03 -4.4038690641984909e-04 -5.1479708255539221e-03 + 4 4.7356392723137478e-02 5.3496606673623824e-03 2.0930641412981482e-02 + 6 8.6205325437296670e-02 3.1132151345670982e-02 1.6403496748115701e-01 + 7 -4.8367922084493462e-02 -5.0733818464368745e-02 -1.3677089016914162e-01 + 19 -1.1862451953929101e-01 -1.0492932711074587e-01 6.3193927386419380e-02 + 15 -4.2539948683218476e-02 4.3351294215930305e-03 3.8232440914748929e-02 + 18 3.0499468408055963e-01 2.2852044290546555e-01 -2.3090422749929418e-01 + 20 -1.8235374654924874e-01 -1.4741020976340594e-01 1.0779510619260978e-01 + 9 -2.0919460267992115e-02 2.5416730672516093e-02 8.6327071965656921e-02 + 27 -3.3313001103513895e-01 2.9233201786272634e-02 -1.0541289395459620e-01 + 28 2.1352188632351718e-01 -3.9316658291593511e-02 8.2922389883488268e-02 + 29 1.5542041771094059e-01 2.2020272278419181e-02 3.7340381181198701e-02 + 16 -2.2510467034624776e-01 1.6316164467757852e-01 1.8773843594214473e-01 + 17 1.6812720929312874e-01 -1.4281858232747241e-01 -9.2519399920476475e-02 + 1 -1.2074180601843908e-01 2.3119965975574454e-02 -1.1855151386610419e-01 + 5 4.3722499283368813e-02 2.9084411025684402e-03 1.7532314875818043e-02 + 25 -5.3068186518768275e-02 -7.6798200522567334e-02 -5.5933369221127897e-02 + 24 2.2457634351109992e-01 1.9425829869099293e-01 1.9852929969619143e-01 + 26 -1.5210252771717556e-01 -1.1352200866277845e-01 -1.1787522435544508e-01 +... diff --git a/unittest/force-styles/tests/kspace-msm_cg.yaml b/unittest/force-styles/tests/kspace-msm_cg.yaml new file mode 100644 index 0000000000..c2c9d1f278 --- /dev/null +++ b/unittest/force-styles/tests/kspace-msm_cg.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 16:31:50 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair coul/msm + kspace msm/cg +pre_commands: ! "" +post_commands: ! | + set atom 22*23 charge 0.0 + set atom 25*26 charge 0.0 + set atom 28*29 charge 0.0 + set type 5 charge 0.0 + pair_modify compute no + kspace_style msm/cg 1.0e-4 + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for USER-OMP with msm +input_file: in.fourmol +pair_style: coul/msm 12.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 8 1.9098332827332037e-01 -1.7038437169495149e-01 -7.0528717696915974e-02 + 10 -3.7227528513870740e-02 3.4000589438744747e-02 1.2821885237836126e-02 + 11 -4.7187604130568883e-02 4.7054362471864793e-02 1.4123724717292232e-02 + 12 1.5935363342172135e-01 -9.9011041353291002e-02 -5.3189687115617931e-02 + 13 -4.8661314295324401e-02 3.6378574474538385e-02 1.6331990526451255e-02 + 14 -5.1670587450935085e-02 2.8434369312246469e-02 1.4892499425358191e-02 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 -6.3803798860752908e-02 -9.8846455225958058e-02 6.0360708033755636e-02 + 3 -4.8954246963172623e-04 -2.5531455778528099e-04 -2.0697546794159350e-03 + 4 1.9646425136223420e-02 -4.2178815801842042e-03 1.3037507452514387e-02 + 6 -1.2183707837811819e-01 1.1021614933614868e-01 8.4976234531387793e-02 + 7 1.4113774400564663e-01 -1.1309454167721959e-01 -9.7621024708978293e-02 + 19 -1.7427550285046342e-01 -1.4983923918077546e-01 1.0789288885106534e-01 + 15 -5.2529892688885652e-02 1.7652304932172073e-02 1.9480893863568292e-02 + 18 3.9271909538354588e-01 3.2257764528977328e-01 -2.5211226693753880e-01 + 20 -1.8928226007050641e-01 -1.9160709381943167e-01 1.1104534952464629e-01 + 9 -1.2634281349724816e-01 9.7580685222628416e-02 2.7586059016072959e-02 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 16 -2.7239028975183571e-01 2.5159165644314835e-01 1.1068980752736347e-01 + 17 2.4384258586378546e-01 -2.2561017266098474e-01 -7.9055930453587428e-02 + 1 2.9445720181584745e-02 1.0013407583491180e-01 -3.8229781275868159e-02 + 5 8.2665307044649458e-03 6.3935521690336060e-03 -1.1084304299826867e-03 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom full + pair coul/long + kspace pppm +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style pppm 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 21 5.1856078926614546e-01 5.4286369838352699e-01 -1.1629548434823531e+00 + 22 -2.9453203152655405e-01 -1.2298517567747463e-01 5.8298446261040782e-01 + 23 -2.8798525475710529e-01 -2.9277384277527774e-01 5.5631883166904628e-01 + 19 -2.5943625025418654e-01 -7.7424664728587522e-01 7.7105598737678260e-01 + 18 7.3073447759345089e-01 1.5456517688814524e+00 -1.3881786173290165e+00 + 20 -3.9409193260988501e-01 -7.0311103001458264e-01 7.3171724652214931e-01 + 28 5.7118802253451917e-01 -9.1790362039827855e-01 5.4063664700585301e-01 + 4 1.6298334373562443e-01 2.8852998088186425e-02 -7.8001870103674154e-02 + 10 -5.1688860353236589e-02 1.1069131959908671e-01 -1.4422029744161480e-02 + 11 -8.4689878918105269e-02 1.5099315110947911e-01 -3.9231342126204188e-02 + 12 4.5754413540574290e-01 -4.2644798683690410e-01 3.4587713233253971e-02 + 14 -1.7231427615749528e-01 1.3653099035839830e-01 1.0392517888507409e-02 + 3 -3.4442019165638028e-02 -9.3084265599194874e-03 1.9948062571124484e-02 + 6 5.6503043686117405e-01 4.1669523647698320e-01 -6.7638762712651512e-01 + 7 -3.4224573570118516e-01 -3.9969025602522534e-01 3.9331747529410527e-01 + 15 -1.3787738509698347e-01 8.5569383216123673e-02 -1.4365596072224287e-02 + 8 -1.4133104801408738e-01 -6.1685378954692482e-01 3.3931746208503027e-01 + 9 1.8219762821810317e-01 3.2009822401929577e-01 5.0881307357289934e-02 + 16 -3.4322564010548312e-01 4.3371633953160166e-01 5.3259611401138551e-01 + 17 1.3414272886699793e-01 -4.1322529572771644e-01 -7.8812435933765979e-01 + 5 1.6024289196964533e-01 7.5428818157230709e-02 -3.7746220978715959e-02 + 13 -1.5596780753830558e-01 1.1607584778590280e-01 2.6865880696619902e-02 + 2 2.1712968366442176e-01 -2.7928074334318026e-01 -1.3471540076656802e-01 + 1 -5.2239274535568314e-01 8.2051545744881466e-02 2.1533594847972076e-01 + 27 -8.5917998510192983e-01 1.6512375326941557e+00 -9.3680672362601536e-01 + 29 4.1157232663919069e-01 -8.0588020505345637e-01 4.4297396570656278e-01 + 24 6.2753212217437501e-02 1.7443957830145815e+00 -2.7814103479849506e-01 + 25 1.2986161832727383e-01 -7.0443921770565177e-01 2.2578528867489417e-01 + 26 -2.2254044464386455e-01 -9.7470640011041609e-01 7.4360754308868779e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom full + pair coul/long + kspace pppm/cg +pre_commands: ! "" +post_commands: ! | + set atom 22*23 charge 0.0 + set atom 25*26 charge 0.0 + set atom 28*29 charge 0.0 + set type 5 charge 0.0 + pair_modify compute no + kspace_style pppm/cg 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.fourmol +pair_style: coul/long 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 -3.2812987976759644e-01 -8.1654277506424433e-01 9.6628327138680947e-01 + 18 9.0711753065407197e-01 1.6157336473023263e+00 -1.6708191809635238e+00 + 20 -4.4090177907687206e-01 -7.7838783137249912e-01 8.4583048867481425e-01 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 4 1.3913539877995293e-01 2.2591757798275315e-03 -4.0397816193944613e-02 + 10 -1.4119088048501882e-01 1.7101059256234674e-01 -2.1093128275588843e-02 + 11 -1.9802109162868770e-01 2.3799905238132363e-01 -6.9205308272233729e-02 + 12 5.9829442228003460e-01 -6.6570589694338889e-01 1.8052289946052447e-01 + 14 -2.1057539442776216e-01 1.9833568369952351e-01 -4.3863660550604380e-02 + 3 -2.0405952297641711e-02 -7.8572370620207509e-03 1.6901994166300244e-02 + 6 1.6642601835640428e-02 5.4813636460583826e-01 -5.9948263006137181e-01 + 7 7.4422159409041455e-02 -5.2976037824286260e-01 2.8745376504092163e-01 + 15 -1.8510184013940739e-01 1.4558620355697388e-01 -6.3736986322272177e-02 + 8 5.1715645698484136e-01 -8.4224353212928849e-01 3.9252943496496401e-01 + 9 -2.8698074414725644e-01 3.8846246184711297e-01 -8.8735165696061394e-02 + 16 -8.7068540567994446e-01 8.0781838347116530e-01 7.4023620199055895e-01 + 17 6.8573068239024604e-01 -5.4365714223217854e-01 -9.1523962812961923e-01 + 5 7.8220840962476321e-02 5.8018673691041286e-02 -6.0298251586383647e-02 + 13 -1.4432183109305963e-01 2.1119613677613439e-01 -3.7953547334912435e-02 + 2 7.2367296933642605e-02 -2.6377287441660424e-01 -7.6051513821789138e-02 + 1 -2.6277259148670029e-01 6.3371291789473080e-02 2.5711876152341273e-01 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 -3.4101870572315529e-01 -8.2840317570845334e-01 9.3657904772766076e-01 + 18 9.4795190549104413e-01 1.6607978960168899e+00 -1.6003547491287762e+00 + 20 -4.6581300504277079e-01 -8.0258437941651817e-01 8.0884475080737095e-01 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 4 1.4007637687058852e-01 6.0294233349724097e-04 -4.4118635982017075e-02 + 10 -1.4130393273230371e-01 1.7154601844601167e-01 -2.4319589810512892e-02 + 11 -1.9820651458435656e-01 2.3998861307221755e-01 -7.2850168561931314e-02 + 12 6.0180481293740029e-01 -6.6352386739919189e-01 1.9241766558675899e-01 + 14 -2.1221325118484802e-01 1.9911652392243312e-01 -4.7359593324180368e-02 + 3 -2.0381925802263216e-02 -7.4169903634883827e-03 1.7718770630259381e-02 + 6 1.8472776517392236e-02 5.4080910460464371e-01 -6.2683322637258831e-01 + 7 7.1172361943358894e-02 -5.3339808852688553e-01 3.1182624682757953e-01 + 15 -1.8584239277230100e-01 1.4355785962059972e-01 -6.8625732013099072e-02 + 8 5.1931682876258478e-01 -8.4009257264924786e-01 4.1437713723636871e-01 + 9 -2.8926485235033661e-01 3.8545218869697995e-01 -9.6445715585120301e-02 + 16 -8.6818324744564379e-01 8.1248951063969599e-01 7.2669223824162077e-01 + 17 6.8330419262914510e-01 -5.4635175697697436e-01 -9.0599066050100585e-01 + 5 7.7661555892458781e-02 5.6660597072423394e-02 -6.2527393985284924e-02 + 13 -1.4512210035912929e-01 2.1001807770143230e-01 -4.0833849803347325e-02 + 2 6.0317817543279174e-02 -2.7726219497773258e-01 -9.2328466795041211e-02 + 1 -2.5272870059014418e-01 7.7993693891669019e-02 2.7413192480528514e-01 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +... diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml new file mode 100644 index 0000000000..ec70dd7d6b --- /dev/null +++ b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 16:24:28 202 +epsilon: 1e-13 +prerequisites: ! | + atom full + pair tip4p/long + kspace pppm/tip4p +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify compute no + kspace_style pppm/tip4p 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.fourmol +pair_style: tip4p/long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 8 1.1921051999659532e-02 -6.6503918133869055e-01 3.6457469662832587e-01 + 10 -7.2960414851980515e-02 1.2459882570790733e-01 -2.0557716969857687e-02 + 11 -1.0864385068999977e-01 1.7076025996515692e-01 -5.0747096161302414e-02 + 12 4.8652542445346686e-01 -4.7999566127101656e-01 8.6577016468767379e-02 + 13 -1.5505219503345941e-01 1.3668728881541059e-01 2.3620779196346078e-03 + 14 -1.7702961002752693e-01 1.4726459116336785e-01 -5.8241115232852544e-03 + 21 2.7191955094066944e-01 2.3592012427573444e-01 -4.3880351204153095e-01 + 22 -1.5281287443492195e-01 1.7047539507905031e-02 2.4501695421454467e-01 + 23 -1.6433850795141611e-01 -1.6112835784404433e-01 2.0054716469839456e-01 + 2 2.1133683960973745e-01 -2.6863101617815471e-01 -1.0257536104562640e-01 + 3 -3.2007450377182521e-02 -8.5824787767274768e-03 1.9056083072171708e-02 + 4 1.6015900323129503e-01 2.0046662556320961e-02 -6.9115714581014079e-02 + 6 4.5048678956625748e-01 4.3413340867398648e-01 -6.5941453799117833e-01 + 7 -2.6428461189109337e-01 -4.1576174966615725e-01 3.6714823423577370e-01 + 19 -2.6581236047254825e-01 -7.9371904002643301e-01 8.2500579422256992e-01 + 15 -1.4813444730152320e-01 1.0169696956939388e-01 -2.7471996121832182e-02 + 18 7.5295016829067707e-01 1.5809149798801962e+00 -1.4824514952710208e+00 + 20 -4.0051255403603270e-01 -7.3079579085126212e-01 7.7304133158588817e-01 + 9 7.1395916732501286e-02 3.4478312678448186e-01 8.6964815962829040e-03 + 27 -5.8419070747836588e-01 8.8702468383613242e-01 -5.8766083085628029e-01 + 28 4.3685554856863890e-01 -5.0281523811716922e-01 3.5851691907775890e-01 + 29 2.2141953278896287e-01 -4.2425048718040281e-01 2.5409707750424182e-01 + 16 -4.8967391063528742e-01 5.2911039562682749e-01 5.3547659819298044e-01 + 17 2.9812723898590610e-01 -4.4985167893831207e-01 -7.8174248792896894e-01 + 1 -5.0659134677314954e-01 6.3236387648241049e-02 2.0345252420205118e-01 + 5 1.4373116828850599e-01 6.8642461915548458e-02 -4.1989955714487777e-02 + 25 9.7603553846683441e-02 -3.6007435676382482e-01 8.8424329228928719e-02 + 24 1.6352022150194268e-01 1.0183892035491851e+00 -3.9698469622959955e-03 + 26 -2.5590716685041681e-01 -6.1961187252360139e-01 -5.9668619679632121e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 8 2.1750663630862879e-02 -6.6107455002064497e-01 3.9548880092737321e-01 + 10 -7.4182059400476397e-02 1.2527324719157631e-01 -2.4725407105719986e-02 + 11 -1.1001056908727042e-01 1.7379666841671579e-01 -5.4471136162800235e-02 + 12 4.9120166434758927e-01 -4.7880127390382993e-01 1.0426194608298796e-01 + 13 -1.5654516872337484e-01 1.3676941444076834e-01 -2.7143405414484542e-03 + 14 -1.7835613370095138e-01 1.4823639812367995e-01 -1.0191553664168348e-02 + 21 2.7395343006383405e-01 1.8475152808644335e-01 -4.1038545618012684e-01 + 22 -1.5079203752403914e-01 4.2476685034005000e-02 2.3252787926638796e-01 + 23 -1.6542016451010194e-01 -1.4166824269928646e-01 1.8686936039598995e-01 + 2 1.9686628676608359e-01 -2.7647992818485440e-01 -1.1682378805001441e-01 + 3 -3.1740476737278839e-02 -8.3322063559251886e-03 2.0091489406047627e-02 + 4 1.6104327372087407e-01 1.8740359343432603e-02 -7.2842923742213808e-02 + 6 4.4582081641640081e-01 4.2765975618869406e-01 -6.9065804140923281e-01 + 7 -2.6491830003856898e-01 -4.1932903961888013e-01 3.8920400508111164e-01 + 19 -2.7758996834428540e-01 -8.0979184496537215e-01 8.0581380576548423e-01 + 15 -1.4835095818811750e-01 1.0002635324433976e-01 -3.4651819219856168e-02 + 18 7.9580551193667981e-01 1.6330892845776124e+00 -1.4280843933893035e+00 + 20 -4.2643861717347870e-01 -7.5953834998145642e-01 7.4633957491615588e-01 + 9 6.3138767419148076e-02 3.3960523387770963e-01 -9.4174074595916365e-03 + 27 -5.8762776661022798e-01 8.8370142352479475e-01 -5.6114171007003544e-01 + 28 4.3825401851051293e-01 -4.9857983011401458e-01 3.4381309450929098e-01 + 29 2.2363392285922160e-01 -4.2417186007794400e-01 2.3903729312586630e-01 + 16 -4.9694734554213971e-01 5.3366133353882772e-01 5.1699845182335014e-01 + 17 3.0356874594834365e-01 -4.4479707602841817e-01 -7.6330195947789004e-01 + 1 -4.9219502771896501e-01 6.7825997224847945e-02 2.2598593166601669e-01 + 5 1.4169065562126218e-01 6.8087179469616468e-02 -4.6611712468708329e-02 + 25 8.7121200182391528e-02 -3.4920803755081598e-01 8.2914509369063472e-02 + 24 1.7089946501654973e-01 9.9278766934932650e-01 -2.2010464152487264e-03 + 26 -2.5363382914047833e-01 -6.0471629213094835e-01 -6.1123446978768432e-02 +... From df40ffddf3c80c40b7a38f3348e4621efe146367 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 17:24:28 -0400 Subject: [PATCH 52/79] add some more tests for pair styles --- .../tests/mol-pair-coul_long.yaml | 1 + .../force-styles/tests/mol-pair-coul_msm.yaml | 91 +++++++++++++++ .../tests/mol-pair-coul_table.yaml | 1 + .../tests/mol-pair-lj_charmm_coul_long.yaml | 1 + .../tests/mol-pair-lj_charmm_coul_table.yaml | 1 + .../mol-pair-lj_charmmfsw_coul_long.yaml | 1 + .../mol-pair-lj_charmmfsw_coul_table.yaml | 1 + .../tests/mol-pair-lj_class2_coul_long.yaml | 1 + .../tests/mol-pair-lj_class2_coul_table.yaml | 1 + .../tests/mol-pair-lj_cut_coul_long.yaml | 1 + .../tests/mol-pair-lj_cut_coul_table.yaml | 1 + .../force-styles/tests/mol-pair-nm_cut.yaml | 103 +++++++++++++++++ .../tests/mol-pair-nm_cut_coul_cut.yaml | 103 +++++++++++++++++ .../tests/mol-pair-nm_cut_coul_long.yaml | 109 ++++++++++++++++++ .../tests/mol-pair-nm_cut_coul_table.yaml | 109 ++++++++++++++++++ 15 files changed, 525 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-coul_msm.yaml create mode 100644 unittest/force-styles/tests/mol-pair-nm_cut.yaml create mode 100644 unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml create mode 100644 unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml create mode 100644 unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml diff --git a/unittest/force-styles/tests/mol-pair-coul_long.yaml b/unittest/force-styles/tests/mol-pair-coul_long.yaml index be6bd861cb..ef5f86e87f 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long.yaml @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-coul_msm.yaml b/unittest/force-styles/tests/mol-pair-coul_msm.yaml new file mode 100644 index 0000000000..59c0840a41 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_msm.yaml @@ -0,0 +1,91 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 16:44:56 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair coul/msm +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style msm 1.0e-4 + kspace_modify compute no + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for USER-OMP with msm +input_file: in.fourmol +pair_style: coul/msm 12.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 114.131380823567 +init_stress: ! |- + -2.4267793355147003e+01 -4.5756717314405336e+01 -4.2967565251969454e+01 5.5703434526209152e+00 -6.0923265664647381e+00 1.1018048876055445e+01 +init_forces: ! |2 + 8 -1.7266850086280570e+00 3.9708657316610525e+00 2.8915130874080965e+00 + 10 -2.7392540951455735e-01 4.4765423109594454e-01 -2.8146989002454059e-01 + 11 -9.5966465649506960e-01 1.1528003017434036e+00 -6.4309481410254510e-01 + 12 3.1819855904906871e+00 -8.6335323805036313e-01 1.5901475464385895e+00 + 13 -1.7042162098107971e-01 8.8783737515099811e-02 -1.9529591004959296e-01 + 14 -1.1856852995262988e+00 4.7789667006078451e-01 -1.1934090488469334e-01 + 21 2.0306479775722637e+00 5.1315180490906060e+00 -9.8207015722677120e+00 + 22 1.7292844789263975e+00 -8.2619000304741674e-01 6.4426326295415564e+00 + 23 -4.2559875194969408e+00 -3.7674932837504502e+00 3.9486661254474495e+00 + 2 -5.6424652447161196e-02 -3.1396305609590600e+00 -1.5595006425909899e+00 + 3 -1.2700244325544559e-02 -9.2560418603622879e-02 4.0737785689419818e-02 + 4 3.4781287717113779e-02 4.0994838448027114e-02 -3.4239928231455347e-01 + 6 1.9757075551378509e+00 -3.4960938952984835e+00 -3.4201638224875590e+00 + 7 -3.7518495546373970e-01 5.3993428557565670e-01 4.3601447050423028e+00 + 19 1.8459667650141325e+00 -1.3980307324241303e+00 6.2336430840961974e+00 + 15 2.5833470383476725e-01 -1.1906749600476060e-01 -1.0660304047406801e+00 + 18 8.0719125936685143e-01 6.1331715827504327e+00 -9.0265277397151191e+00 + 20 -3.1288246419556232e+00 -4.5655212779672061e+00 4.7507318794992930e+00 + 9 1.8258603130370965e+00 -5.5141845965111562e+00 1.3724848617094874e+00 + 27 -2.5417584601443872e+00 1.1648838626392756e+01 -4.5036469921263809e+00 + 28 4.6868038343367324e+00 -5.1092484627949588e+00 3.9981377814736256e+00 + 29 -1.6656557300256520e+00 -6.6361744834632246e+00 5.1318676181502421e-01 + 16 -8.5770053759373377e-01 -2.3622046277448552e-01 2.2531355238160549e+00 + 17 -2.4521443131306122e+00 5.8973233724387546e+00 -7.3263772881025035e+00 + 1 2.3169327669671684e+00 -3.2800493988399265e-01 6.5603473378102495e-01 + 5 -4.2395908028373730e-01 7.3603815207909984e-01 -1.2739661225669346e-01 + 25 3.2240507816108956e+00 -3.5600868521135762e+00 3.6846059064877492e+00 + 24 -1.7163479019410495e+00 1.0716416869709157e+01 -5.5167629682913111e+00 + 26 -2.1144772820587079e+00 -7.3303757449138764e+00 1.2129064317090015e+00 +run_vdwl: 0 +run_coul: 113.058275915621 +run_stress: ! |- + -2.5695959459059903e+01 -4.5981163670332165e+01 -4.2433702831593934e+01 4.9052469418880120e+00 -7.1301489107310783e+00 1.0197236878083897e+01 +run_forces: ! |2 + 8 -1.6241606017118224e+00 3.9340616378562987e+00 2.8844869968769271e+00 + 10 -2.7761090830631663e-01 4.4114683648260772e-01 -2.9059114451132745e-01 + 11 -9.6058004793649865e-01 1.1580598818661270e+00 -6.2754031455922199e-01 + 12 3.1741794393274620e+00 -8.4292213427956075e-01 1.6107420372089416e+00 + 13 -1.8014385045482115e-01 7.9043417736362892e-02 -1.9737482140352569e-01 + 14 -1.1875092158587197e+00 4.8600215697145560e-01 -1.1399760925591533e-01 + 21 2.1685842919313907e+00 4.8958241736387942e+00 -9.8875398979382254e+00 + 22 2.0543359042284735e+00 -5.7288028523336854e-01 6.5771296555274299e+00 + 23 -4.7062449920642138e+00 -3.8094491510487254e+00 3.8689547447821786e+00 + 2 -1.3947440143357007e-01 -3.1637607682942153e+00 -1.5506784217020082e+00 + 3 -1.3501459837129351e-02 -9.4693313819328565e-02 3.9215383972458911e-02 + 4 4.4390325890852268e-02 3.7461282908092169e-02 -3.4679112610166390e-01 + 6 1.9229818086142780e+00 -3.4765252263748523e+00 -3.3275985636150849e+00 + 7 -3.2865466163966656e-01 5.2742963614088179e-01 4.2528726901673508e+00 + 19 2.2635603443602026e+00 -1.0437750912632295e+00 6.3986651700010313e+00 + 15 2.7386113298990328e-01 -1.4253750156078876e-01 -1.0907260268397767e+00 + 18 3.7629548772825072e-01 5.6654721426313861e+00 -8.7189930954035635e+00 + 20 -3.1041979248087230e+00 -4.4566393135574707e+00 4.2630597429452211e+00 + 9 1.7990485359061625e+00 -5.5959888305461476e+00 1.4618557782995310e+00 + 27 -2.7656634085957443e+00 1.1908437182381663e+01 -4.3968858750106383e+00 + 28 5.0074553141505680e+00 -5.2000177034736668e+00 4.0672947171032261e+00 + 29 -1.7828903002033130e+00 -6.8026684885446400e+00 3.3258711529258089e-01 + 16 -8.7550733779057743e-01 -2.3897365239612584e-01 2.2704718792724470e+00 + 17 -2.4705765694223767e+00 6.0345388735728447e+00 -7.4206361562591194e+00 + 1 2.3257707680581112e+00 -3.0941336340598180e-01 6.5879977035669657e-01 + 5 -4.1240510929778024e-01 7.3494995912218164e-01 -1.3401800128741961e-01 + 25 3.7178613793477506e+00 -3.4866927689582266e+00 4.1071469225364883e+00 + 24 -1.9486310953135175e+00 1.1028753184737154e+01 -5.7541888913447776e+00 + 26 -2.3505728478586123e+00 -7.6942427732895267e+00 1.0642773408897548e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_table.yaml b/unittest/force-styles/tests/mol-pair-coul_table.yaml index b626cda099..1ae04675e0 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table.yaml @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml index a89e64d52a..396392a0e0 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/charmm/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml index 9358565f09..2a67a406c4 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml @@ -5,6 +5,7 @@ epsilon: 5e-13 prerequisites: ! | atom full pair lj/charmm/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml index 9fc8b50fc6..70b6ecaa4f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/charmmfsw/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml index dcbe9fef32..6e44b995b4 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml @@ -5,6 +5,7 @@ epsilon: 5e-13 prerequisites: ! | atom full pair lj/charmmfsw/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml index c77348089d..fc82041e4c 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml @@ -5,6 +5,7 @@ epsilon: 5.0e-12 prerequisites: ! | atom full pair lj/class2/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml index d7857de99b..1b71332bd2 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml @@ -5,6 +5,7 @@ epsilon: 5.0e-12 prerequisites: ! | atom full pair lj/class2/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml index 5e55946017..b2b38cc8d2 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml @@ -5,6 +5,7 @@ epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/cut/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml index 59aeb41d7b..769b9af002 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml @@ -5,6 +5,7 @@ epsilon: 5.0e-13 prerequisites: ! | atom full pair lj/cut/coul/long + kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-nm_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut.yaml new file mode 100644 index 0000000000..2fff068572 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-nm_cut.yaml @@ -0,0 +1,103 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 17:09:02 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair nm/cut +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: nm/cut 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 12.0 6.0 + 1 2 0.01 1.75 9.0 6.0 + 1 3 0.02 2.85 12.0 6.0 8.0 + 1 4 0.0173205 2.8 12.0 6.0 + 1 5 0.0173205 2.8 9.0 6.0 7.0 + 2 2 0.005 1 10.0 8.0 + 2 3 0.01 2.1 12.0 6.0 + 2 4 0.005 0.5 12.0 6.0 + 2 5 0.00866025 2.05 12.0 6.0 + 3 3 0.02 3.2 12.0 6.0 + 3 4 0.0173205 3.15 12.0 6.0 + 3 5 0.0173205 3.15 12.0 6.0 + 4 4 0.015 3.1 12.0 6.0 + 4 5 0.015 3.1 12.0 6.0 + 5 5 0.015 3.1 12.0 6.0 +extract: ! | + e0 2 + r0 2 + nn 2 + mm 2 +natoms: 29 +init_vdwl: 184.287044185624 +init_coul: 0 +init_stress: ! |2- + 5.3813236495134174e+02 5.4343071830390340e+02 1.1547088216894811e+03 -1.8847200529399379e+02 4.5015073775137813e+00 1.6576854507236479e+02 +init_forces: ! |2 + 21 -1.7776820480307318e+01 -2.0259997401419206e+01 5.6076788250271150e+01 + 22 -2.6828711006106499e+01 -6.5014561576040490e+00 -4.2091369108075426e+01 + 23 4.4599549478199776e+01 2.6768376287723640e+01 -1.3978846389509037e+01 + 19 8.9599139353570940e-05 -2.5713524656850349e-04 9.8463703021094552e-04 + 18 -1.3981115573065715e-02 -2.3574038208045569e-02 1.9799492491330419e-02 + 20 -4.7251838533789967e-04 -5.1841430219707826e-04 2.2530768931685387e-04 + 28 -4.4799490702516259e+01 1.9253130813645878e+01 -3.0311947397740930e+01 + 4 -5.8171029768045524e-01 1.5275097611614410e-01 -4.1557262125782940e-01 + 10 1.3187353642110816e+02 -1.5290514882771478e+02 -4.7331526023227468e+01 + 11 -1.6627726879601451e-01 -4.2097176264150921e-01 -6.9069551898153847e-01 + 12 4.9202042997632418e+00 3.5984939887295972e+00 -2.8993177096232090e+00 + 14 -2.5786650461567612e-01 4.9646848155811080e-02 -6.4057822358865912e-01 + 3 -3.5293778646167176e+01 -9.6505809068742295e+01 -3.5089559562220217e+01 + 6 -2.0719068146254853e+02 2.4015904798135244e+02 2.8700449765521290e+02 + 7 1.4616588596411283e+01 -8.3792797521444157e+01 -4.2793727645451901e+02 + 15 -2.5487027107047550e-02 6.2889888030181318e-01 2.2754512517874129e-01 + 8 3.6141369683501118e+01 -2.7244286321213682e+01 9.9533553100239558e+01 + 9 1.9676415400506308e+01 2.1193436963044455e+01 8.7070015489461156e+01 + 16 1.1533102546700174e+02 -8.2309154480767816e+01 -2.9636588095849100e+02 + 17 -1.1295844011689194e+02 7.8655771094507827e+01 3.0029390460918864e+02 + 5 -1.9610341273963988e-01 -3.4510510985780279e-01 8.7565773587182028e-01 + 13 6.0384217047235356e-01 -2.4285652960220039e-01 -9.1071460330150976e-03 + 2 3.9311209415453156e+01 3.2344999467423904e+01 -4.6269091861167823e+01 + 1 -5.7803836599681517e+00 6.7003281032847667e+01 8.2632532722127237e+01 + 27 1.2882964877239125e+01 -5.6361972106685570e+01 2.2561805670401998e+01 + 29 3.1921004443145875e+01 3.7112558101945595e+01 7.7475966898074331e+00 + 24 9.0671273282259968e+00 -5.2589429509498167e+01 2.7833672219843749e+01 + 25 -3.6859257404003486e+01 5.9328347038337812e+00 -3.0988339748843647e+01 + 26 2.7784534443239018e+01 4.6650107245319447e+01 3.1405300184637817e+00 +run_vdwl: 87.3805301522505 +run_coul: 0 +run_stress: ! |2- + 3.2220848997846764e+02 3.3970982498430038e+02 4.0549081602547108e+02 -1.0911586410655545e+02 3.1721734197563578e+01 5.9904472580667928e+01 +run_forces: ! |2 + 21 -1.0244890466878260e+01 -1.1161890912597492e+01 3.3400934862718010e+01 + 22 -1.6307421863240453e+01 -4.1510601766304225e+00 -2.5182091146175654e+01 + 23 2.6546070943422158e+01 1.5320133943014929e+01 -8.2119515624220654e+00 + 19 4.7350467313252411e-05 -2.8574399923812961e-04 9.8256484718186959e-04 + 18 -1.3922196387781534e-02 -2.3448898920973363e-02 1.9494185574706925e-02 + 20 -4.1672805476179774e-04 -4.6737847668254311e-04 2.2341858407757333e-04 + 28 -2.5247952800915591e+01 1.1008685262680311e+01 -1.6830364275817590e+01 + 4 -5.8011549844082200e-01 1.6648262512610876e-01 -4.2336366435149325e-01 + 10 7.8914522223584413e+01 -9.3708686539009378e+01 -3.3793019770182894e+01 + 11 -2.1334920775551727e-01 -4.3406272072677082e-01 -7.5374799100455325e-01 + 12 4.7144371811227055e+00 3.7306767541893193e+00 -2.9238551688511478e+00 + 14 -2.3290607454827431e-01 3.5689720853724412e-02 -5.7463955199372629e-01 + 3 -2.7728726663214978e+01 -5.7270691389297163e+01 -2.0394195609633350e+01 + 6 -1.0279767377150741e+02 1.0129545699137525e+02 2.3755271681023000e+01 + 7 5.9210274646992609e+00 -2.1219330699633812e+01 -9.3044466451442958e+01 + 15 -3.9179374976013356e-02 6.4083141494904250e-01 2.4555152913937292e-01 + 8 6.0063554365050491e+00 -2.4343067888524783e+00 5.1948415111977027e+01 + 9 1.0296157246519867e+01 1.1136689876602833e+01 4.5421080165663469e+01 + 16 3.4262986487221760e+01 -2.7157079887673600e+01 -7.6693091300069824e+01 + 17 -3.0731777593630067e+01 2.1749060797504754e+01 8.2233717747339597e+01 + 5 -1.7940449100115799e-01 -3.1155730279714389e-01 8.5069320888114552e-01 + 13 5.7965012982799591e-01 -2.2247544988006879e-01 -6.9144867837503962e-03 + 2 1.9140909330783455e+01 1.5556017767601208e+01 -2.2294815501056796e+01 + 1 2.6909892703148977e+00 4.8467146468678010e+01 4.6436777787770538e+01 + 27 6.2823683362652609e+00 -3.3698901911436543e+01 1.1873623002496267e+01 + 29 1.8970045716132763e+01 2.2693938562091112e+01 4.9542362695715862e+00 + 24 9.5510915284075306e+00 -3.3711360947123012e+01 2.0468641909251474e+01 + 25 -2.6910802160058282e+01 4.0814024426984608e+00 -2.2827450375147130e+01 + 26 1.7351880245334943e+01 2.9623394119689706e+01 2.3443234100954937e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml new file mode 100644 index 0000000000..459e586afe --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml @@ -0,0 +1,103 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 17:09:08 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair nm/cut/coul/cut +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: nm/cut/coul/cut 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 12.0 6.0 + 1 2 0.01 1.75 9.0 6.0 + 1 3 0.02 2.85 12.0 6.0 8.0 + 1 4 0.0173205 2.8 12.0 6.0 + 1 5 0.0173205 2.8 9.0 6.0 7.0 + 2 2 0.005 1 10.0 8.0 + 2 3 0.01 2.1 12.0 6.0 + 2 4 0.005 0.5 12.0 6.0 + 2 5 0.00866025 2.05 12.0 6.0 + 3 3 0.02 3.2 12.0 6.0 + 3 4 0.0173205 3.15 12.0 6.0 + 3 5 0.0173205 3.15 12.0 6.0 + 4 4 0.015 3.1 12.0 6.0 + 4 5 0.015 3.1 12.0 6.0 + 5 5 0.015 3.1 12.0 6.0 +extract: ! | + e0 2 + r0 2 + nn 2 + mm 2 +natoms: 29 +init_vdwl: 184.286785891603 +init_coul: -135.322201772298 +init_stress: ! |2- + 5.1099535412443879e+02 4.9267015856417487e+02 1.0972826650625757e+03 -1.9179119371088936e+02 -3.5985836516943652e+00 1.6890666491875683e+02 +init_forces: ! |2 + 8 3.4432579872496632e+01 -2.3062478463316680e+01 1.0196257581358861e+02 + 10 1.3156277736186865e+02 -1.5256269193303697e+02 -4.7528776206099316e+01 + 11 -1.1549608580120421e+00 7.0751627315313514e-01 -1.2306532477500820e+00 + 12 8.2305373454600836e+00 2.8332067643232048e+00 -1.6285990412442382e+00 + 13 2.2152653863898988e-01 -2.5442239617884921e-01 -1.7821156240885982e-02 + 14 -1.4864243248803288e+00 4.9691633196181018e-01 -6.5591950906426355e-01 + 21 -1.5230523428245663e+01 -1.8827777303529409e+01 4.5543598985413915e+01 + 22 -2.5331360436022880e+01 -5.4301878248720961e+00 -3.5349975516643234e+01 + 23 4.0112972843495513e+01 2.2949867135700025e+01 -9.6970781334064569e+00 + 2 3.9621008700560012e+01 3.0171229889604540e+01 -4.8145332639882334e+01 + 3 -3.5364644744971940e+01 -9.6539501255026011e+01 -3.5029548782863188e+01 + 4 -5.3015461109817663e-01 1.6289587757514515e-01 -7.2423374326431356e-01 + 6 -2.0517469128198312e+02 2.3641073678086124e+02 2.8403110395134235e+02 + 7 1.4287738299209584e+01 -8.3042673557006708e+01 -4.2404138177988466e+02 + 19 1.6182226631729169e+00 -1.6594283813607693e+00 5.6553541079235838e+00 + 15 1.9536455977505707e-01 4.6553673584615141e-01 -7.3823010387388632e-01 + 18 1.2607896146319246e+00 6.6515350853351460e+00 -9.8941034529134715e+00 + 20 -3.4521573063242741e+00 -3.1789176785999720e+00 4.2591620921699045e+00 + 9 2.1504316475975024e+01 1.5520947058320779e+01 8.8721284584619994e+01 + 27 1.0035511306793698e+01 -4.5249946085110551e+01 1.8136503701331897e+01 + 28 -3.9953070294941519e+01 1.3962092508592026e+01 -2.6231057257176037e+01 + 29 3.0657392434855581e+01 3.0940622604427993e+01 8.6697893689665211e+00 + 16 1.1408068052592634e+02 -8.3363365075734180e+01 -2.9358101411834207e+02 + 17 -1.1530269288646562e+02 8.4705249217102178e+01 2.9252691476710731e+02 + 1 -3.3237622364758597e+00 6.7713954997753760e+01 8.3067188829067177e+01 + 5 -5.9482314827521177e-01 3.6012564229132904e-01 7.9763541784878933e-01 + 25 -3.3278855135511762e+01 2.8247579501663811e+00 -2.7042493390233950e+01 + 24 6.6473466694181287e+00 -4.2720688813774373e+01 2.5475101119120744e+01 + 26 2.5709355480930235e+01 3.9014887914531776e+01 2.6900053403817590e+00 +run_vdwl: 88.9175999419531 +run_coul: -138.787333288031 +run_stress: ! |2- + 3.0151851275109726e+02 2.8788003764456943e+02 3.5781730323314935e+02 -1.1135409996112588e+02 2.7888145964470993e+01 6.3524744479689346e+01 +run_forces: ! |2 + 8 6.0588124647054942e+00 3.8680189169215584e-01 5.4478682186983576e+01 + 10 7.7897050228512299e+01 -9.2618565907995446e+01 -3.3771026542016330e+01 + 11 -1.2629054611570685e+00 7.5028580843540960e-01 -1.3737807401582940e+00 + 12 8.0971113295008710e+00 2.9619739555102487e+00 -1.5156612407719772e+00 + 13 1.8419778641790938e-01 -2.0876409352990058e-01 -6.8918587781582497e-02 + 14 -1.6166592074637764e+00 4.9899997991549006e-01 -6.1017936467869205e-01 + 21 -8.7234762888499251e+00 -1.1111049866840020e+01 2.6611632047652662e+01 + 22 -1.6222512975167248e+01 -3.2059138553395936e+00 -2.1059186457983976e+01 + 23 2.4430942281728669e+01 1.3064470763019658e+01 -4.9657856238936882e+00 + 2 1.9509100336298566e+01 1.3173861972463717e+01 -2.4435825230222051e+01 + 3 -2.7666690627572226e+01 -5.7174704804112359e+01 -2.0312202913351406e+01 + 4 -5.9165543023177547e-01 2.1130423212016050e-01 -7.5184772141344403e-01 + 6 -1.0200835568981525e+02 9.8851903276497609e+01 2.2431072258563226e+01 + 7 5.8603879833891792e+00 -2.0934488863775119e+01 -9.1739711020933825e+01 + 19 2.0267694810591834e+00 -1.5719325080621274e+00 5.6577247326467335e+00 + 15 1.4134672864564285e-01 3.8682976827810273e-01 -7.8264810328605128e-01 + 18 6.5408944378899125e-01 6.4997668701115323e+00 -9.0846882436637184e+00 + 20 -3.3715760959410086e+00 -3.1317623048619483e+00 3.6465746194545696e+00 + 9 1.2477759595545781e+01 4.7458417509794693e+00 4.7903544783340884e+01 + 27 4.5128227256949884e+00 -2.5732727186368709e+01 9.1700664328635781e+00 + 28 -2.2899233533808879e+01 7.5797252783122557e+00 -1.4962456949477756e+01 + 29 1.9459740013730769e+01 1.8390473706846340e+01 6.1473000534842477e+00 + 16 3.3742288366815032e+01 -2.8839898654159462e+01 -7.6161801510332623e+01 + 17 -3.4040510122767664e+01 2.8871469436517536e+01 7.6530600798863290e+01 + 1 4.9445212873106597e+00 4.8604615143812858e+01 4.7122128212972150e+01 + 5 -6.0582161037353077e-01 3.9965042494578573e-01 8.4001344709756087e-01 + 25 -2.5309520522992685e+01 1.4170230804280064e+00 -2.0530781135740853e+01 + 24 7.2136498689090596e+00 -2.7417616225778659e+01 1.9584994653769748e+01 + 26 1.7108327644087961e+01 2.5152426930937015e+01 2.0021671580140268e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml new file mode 100644 index 0000000000..299e6353e6 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml @@ -0,0 +1,109 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 17:09:12 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair nm/cut/coul/long + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: nm/cut/coul/long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 12.0 6.0 + 1 2 0.01 1.75 9.0 6.0 + 1 3 0.02 2.85 12.0 6.0 8.0 + 1 4 0.0173205 2.8 12.0 6.0 + 1 5 0.0173205 2.8 9.0 6.0 7.0 + 2 2 0.005 1 10.0 8.0 + 2 3 0.01 2.1 12.0 6.0 + 2 4 0.005 0.5 12.0 6.0 + 2 5 0.00866025 2.05 12.0 6.0 + 3 3 0.02 3.2 12.0 6.0 + 3 4 0.0173205 3.15 12.0 6.0 + 3 5 0.0173205 3.15 12.0 6.0 + 4 4 0.015 3.1 12.0 6.0 + 4 5 0.015 3.1 12.0 6.0 + 5 5 0.015 3.1 12.0 6.0 +extract: ! | + e0 2 + r0 2 + nn 2 + mm 2 + cut_coul 0 +natoms: 29 +init_vdwl: 184.286785891603 +init_coul: 225.821815126925 +init_stress: ! |2- + 5.1535561642229106e+02 5.0058662653359033e+02 1.1159625282020661e+03 -1.8397466102442883e+02 -2.0220636765660638e+00 1.7544854550792292e+02 +init_forces: ! |2 + 8 3.4572734326141102e+01 -2.2709011166557751e+01 1.0190201388959704e+02 + 10 1.3163065394972341e+02 -1.5255187760681488e+02 -4.7566872183542166e+01 + 11 -1.0673114564038046e+00 6.0655281622864732e-01 -1.2545988594461333e+00 + 12 7.7809585200300058e+00 3.1160398793201316e+00 -1.4701791888504216e+00 + 13 5.3014557250212346e-01 -2.5075115207640880e-01 -1.8692015200156273e-01 + 14 -1.3123789187002088e+00 4.0626415990577358e-01 -7.3662740015731798e-01 + 21 -1.5875835643064573e+01 -1.5889863208570942e+01 4.7172258432278930e+01 + 22 -2.5015657684773860e+01 -7.0704088600117272e+00 -3.6174324111002065e+01 + 23 4.0477622003880207e+01 2.3373134480751212e+01 -1.0495870801503438e+01 + 2 3.9068866013811309e+01 2.9455617832505151e+01 -4.7591021495719247e+01 + 3 -3.5280048507313708e+01 -9.6589706921967377e+01 -3.5074530442718626e+01 + 4 -6.6290078829733745e-01 1.7069498108397532e-01 -6.5698974844320646e-01 + 6 -2.0569141405030027e+02 2.3627567491105717e+02 2.8443813098936624e+02 + 7 1.4533357696957466e+01 -8.2901362570668283e+01 -4.2411675286042595e+02 + 19 1.9899962970618248e+00 -7.2139551998620521e-01 5.5216058955830674e+00 + 15 3.2883564820812672e-01 4.2874288932750715e-01 -7.8340375997477496e-01 + 18 3.5910667886316144e-01 4.7762805533526835e+00 -7.8633657965049659e+00 + 20 -2.9130824841870520e+00 -3.9872076040781708e+00 4.1253374345150986e+00 + 9 2.1302134918689685e+01 1.5382116555420744e+01 8.8486496066808485e+01 + 27 1.0861995979992932e+01 -4.6328822142297405e+01 1.8883010243779164e+01 + 28 -4.0470174882584459e+01 1.5020795051869365e+01 -2.6766823901697389e+01 + 29 2.9999319404392626e+01 3.1302945187447804e+01 7.8628922608669090e+00 + 16 1.1459556574512777e+02 -8.2820743414973677e+01 -2.9444590351113385e+02 + 17 -1.1537978255115650e+02 8.4825361701504292e+01 2.9365401995966459e+02 + 1 -3.0654526282473653e+00 6.6615864099533127e+01 8.2943973715838268e+01 + 5 -7.3666031116459629e-01 3.1866503947918778e-01 8.0597153193899140e-01 + 25 -3.3807147976811798e+01 2.9988027310973613e+00 -2.7577372367283733e+01 + 24 7.4996662349142147e+00 -4.3426856761904077e+01 2.2815324534810056e+01 + 26 2.5746888892709649e+01 4.0174454060022633e+01 4.1505216253578832e+00 +run_vdwl: 88.7890427418616 +run_coul: 227.618554400417 +run_stress: ! 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| + atom full + pair nm/cut/coul/long + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: nm/cut/coul/long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 12.0 6.0 + 1 2 0.01 1.75 9.0 6.0 + 1 3 0.02 2.85 12.0 6.0 8.0 + 1 4 0.0173205 2.8 12.0 6.0 + 1 5 0.0173205 2.8 9.0 6.0 7.0 + 2 2 0.005 1 10.0 8.0 + 2 3 0.01 2.1 12.0 6.0 + 2 4 0.005 0.5 12.0 6.0 + 2 5 0.00866025 2.05 12.0 6.0 + 3 3 0.02 3.2 12.0 6.0 + 3 4 0.0173205 3.15 12.0 6.0 + 3 5 0.0173205 3.15 12.0 6.0 + 4 4 0.015 3.1 12.0 6.0 + 4 5 0.015 3.1 12.0 6.0 + 5 5 0.015 3.1 12.0 6.0 +extract: ! | + e0 2 + r0 2 + nn 2 + mm 2 + cut_coul 0 +natoms: 29 +init_vdwl: 184.286785891603 +init_coul: 225.821851347828 +init_stress: ! |2- + 5.1535563668501300e+02 5.0058663228965906e+02 1.1159625416266908e+03 -1.8397465772983549e+02 -2.0220541814186075e+00 1.7544854959858193e+02 +init_forces: ! |2 + 8 3.4572733596567637e+01 -2.2709011431274082e+01 1.0190201593114163e+02 + 10 1.3163065406656153e+02 -1.5255187717021275e+02 -4.7566872791707098e+01 + 11 -1.0673115707973471e+00 6.0655351752474329e-01 -1.2545987554013556e+00 + 12 7.7809586887870594e+00 3.1160399372388605e+00 -1.4701800924466619e+00 + 13 5.3014565234400191e-01 -2.5075128500262650e-01 -1.8692002168697544e-01 + 14 -1.3123790631110117e+00 4.0626403937555045e-01 -7.3662725812128549e-01 + 21 -1.5875836014985955e+01 -1.5889862643744696e+01 4.7172259002528357e+01 + 22 -2.5015660385936844e+01 -7.0704105161901349e+00 -3.6174325746867012e+01 + 23 4.0477625196492205e+01 2.3373135655738206e+01 -1.0495869916757165e+01 + 2 3.9068865513677615e+01 2.9455617099928201e+01 -4.7591020157569005e+01 + 3 -3.5280048398649157e+01 -9.6589707037291518e+01 -3.5074530567243464e+01 + 4 -6.6290079171346505e-01 1.7069544377339213e-01 -6.5698955820925042e-01 + 6 -2.0569141450616158e+02 2.3627567585415383e+02 2.8443812919367736e+02 + 7 1.4533356899344014e+01 -8.2901362616912394e+01 -4.2411675492205256e+02 + 19 1.9899942949153411e+00 -7.2139693846497077e-01 5.5216057638120377e+00 + 15 3.2883559728278194e-01 4.2874259749687393e-01 -7.8340316469885862e-01 + 18 3.5910722977056597e-01 4.7762805084795117e+00 -7.8633666628226111e+00 + 20 -2.9130806625761494e+00 -3.9872064081602967e+00 4.1253385233400710e+00 + 9 2.1302136717273982e+01 1.5382115964517633e+01 8.8486497965632879e+01 + 27 1.0861995864629581e+01 -4.6328821976580151e+01 1.8883010049856995e+01 + 28 -4.0470177594126923e+01 1.5020794116966732e+01 -2.6766825117758021e+01 + 29 2.9999322027766638e+01 3.1302945696716428e+01 7.8628937666919105e+00 + 16 1.1459556694004317e+02 -8.2820744612264363e+01 -2.9444590318663785e+02 + 17 -1.1537978278388316e+02 8.4825361961770099e+01 2.9365401989722858e+02 + 1 -3.0654541322175968e+00 6.6615863677171617e+01 8.2943971924222254e+01 + 5 -7.3666014335594099e-01 3.1866598696678072e-01 8.0597176706748563e-01 + 25 -3.3807149952465473e+01 2.9988014337987989e+00 -2.7577373212676150e+01 + 24 7.4996665312988062e+00 -4.3426856369883282e+01 2.2815324088130364e+01 + 26 2.5746891183225689e+01 4.0174455514363842e+01 4.1505232593253609e+00 +run_vdwl: 88.7890422789723 +run_coul: 227.618586939201 +run_stress: ! |2- + 3.0635600098872106e+02 2.9999995289189127e+02 3.7651680833706763e+02 -1.0183873211601917e+02 2.8406309590055290e+01 6.8731222756055018e+01 +run_forces: ! |2 + 8 6.2570940260324752e+00 5.9968126670698441e-01 5.4229329539586693e+01 + 10 7.7930468463002626e+01 -9.2569654139327270e+01 -3.3800107666501951e+01 + 11 -1.1664508451530349e+00 6.4847545619732350e-01 -1.3877843715123990e+00 + 12 7.6322954402554641e+00 3.2220875190003779e+00 -1.3912725743532917e+00 + 13 4.9947012164950816e-01 -2.0404050057584325e-01 -2.3038024525948572e-01 + 14 -1.4338049088950942e+00 4.1530810571010296e-01 -6.7535138868887457e-01 + 21 -9.4559930331241464e+00 -8.0098991004632829e+00 2.7906114436487847e+01 + 22 -1.5683873987266850e+01 -4.8962622933594009e+00 -2.1602316781003321e+01 + 23 2.4665469650798119e+01 1.3368881448015728e+01 -5.7175956219170798e+00 + 2 1.9339058453227608e+01 1.3183894289572546e+01 -2.4214412700412733e+01 + 3 -2.7636357943608498e+01 -5.7337574523637755e+01 -2.0403805282314181e+01 + 4 -7.2317789779541941e-01 2.3012174062259275e-01 -6.6823592461312853e-01 + 6 -1.0262924878381020e+02 9.8816237249108255e+01 2.2855192964190866e+01 + 7 6.1333586737843051e+00 -2.0873160449701448e+01 -9.1814844136140763e+01 + 19 2.4019122527189483e+00 -5.5368134730505247e-01 5.6339568269314775e+00 + 15 2.7208370482131622e-01 3.6587465686794030e-01 -8.1685862767273021e-01 + 18 -2.5869082563799595e-01 4.4686548401107347e+00 -7.2828196393286673e+00 + 20 -2.8152355285376500e+00 -3.8648865796955136e+00 3.5989268468207034e+00 + 9 1.2262351504698112e+01 4.7122358361183512e+00 4.7760548283524834e+01 + 27 5.0614242834928946e+00 -2.6848507245527379e+01 9.7078819846058231e+00 + 28 -2.3388994927528717e+01 7.9794278762031974e+00 -1.5074200518113049e+01 + 29 1.8779128597647372e+01 1.8871367696255678e+01 5.3310220942768991e+00 + 16 3.4214016589614211e+01 -2.8191470627142657e+01 -7.6737915428339093e+01 + 17 -3.4009785880008764e+01 2.8847638686563727e+01 7.7410680077600475e+01 + 1 5.1280215043131987e+00 4.7497083318141257e+01 4.7207506076282677e+01 + 5 -7.5185946215991617e-01 3.7240620371666983e-01 8.4489606238073323e-01 + 25 -2.5722475501144746e+01 1.5860605449071223e+00 -2.1000349420565563e+01 + 24 8.1932100263784342e+00 -2.7824980073290487e+01 1.6895023389689289e+01 + 26 1.6906586232236457e+01 2.5988680146207475e+01 3.4371717443579688e+00 +... From 37b2da637d57bfc5c965cf40f2cae054db6dfa5a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 17:39:07 -0400 Subject: [PATCH 53/79] fix KOKKOS bug for FFT_KISSFFT and FFT_SINGLE --- src/KOKKOS/fftdata_kokkos.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index cd12753170..e68e888805 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -114,11 +114,11 @@ typedef double FFT_SCALAR; #define kiss_fft_scalar float #else #define kiss_fft_scalar double - typedef struct { - kiss_fft_scalar re; - kiss_fft_scalar im; - } FFT_DATA; #endif + typedef struct { + kiss_fft_scalar re; + kiss_fft_scalar im; + } FFT_DATA; #ifndef FFT_KISSFFT #define FFT_KISSFFT #endif From 0461599d0a4cffb76318ea30ed8d4ae538ae0bc6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 18:13:55 -0400 Subject: [PATCH 54/79] reduce base precision as required when running tests with pppm and FFT_SINGLE --- unittest/force-styles/CMakeLists.txt | 5 +++- unittest/force-styles/pair_style.cpp | 34 +++++++++++++++++++++++----- 2 files changed, 32 insertions(+), 7 deletions(-) diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 29487205b3..0629fd537b 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -7,7 +7,7 @@ endif() set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests) add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp) -target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER}) +target_compile_definitions(style_tests PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER}) target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR}) target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml) if(BUILD_MPI) @@ -32,6 +32,9 @@ add_test(NAME ErrorStats COMMAND test_error_stats) # pair style tester add_executable(pair_style pair_style.cpp) target_link_libraries(pair_style PRIVATE lammps style_tests) +if(FFT_SINGLE) + target_compile_definitions(pair_style PRIVATE -DFFT_SINGLE) +endif() # tests for a molecular systems and related pair styles file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml) diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/pair_style.cpp index f3a9325ae8..6558f56372 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/pair_style.cpp @@ -28,10 +28,12 @@ #include "force.h" #include "info.h" #include "input.h" +#include "kspace.h" #include "lammps.h" #include "modify.h" #include "pair.h" #include "universe.h" +#include "utils.h" #include #include @@ -375,8 +377,13 @@ TEST(PairStyle, plain) ASSERT_EQ(lmp->atom->natoms, nlocal); double epsilon = test_config.epsilon; - double **f = lmp->atom->f; - tagint *tag = lmp->atom->tag; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif + double **f = lmp->atom->f; + tagint *tag = lmp->atom->tag; ErrorStats stats; stats.reset(); const std::vector &f_ref = test_config.init_forces; @@ -646,7 +653,12 @@ TEST(PairStyle, omp) ASSERT_EQ(lmp->atom->natoms, nlocal); // relax error a bit for USER-OMP package - double epsilon = 5.0 * test_config.epsilon; + double epsilon = 5.0 * test_config.epsilon; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif double **f = lmp->atom->f; tagint *tag = lmp->atom->tag; const std::vector &f_ref = test_config.init_forces; @@ -814,6 +826,11 @@ TEST(PairStyle, intel) // relax error a bit for USER-INTEL package double epsilon = 7.5 * test_config.epsilon; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif // we need to relax the epsilon a LOT for tests using long-range // coulomb with tabulation. seems more like mixed precision or a bug @@ -932,7 +949,12 @@ TEST(PairStyle, opt) ASSERT_EQ(lmp->atom->natoms, nlocal); // relax error a bit for OPT package - double epsilon = 2.0 * test_config.epsilon; + double epsilon = 2.0 * test_config.epsilon; + // relax test precision when using pppm and single precision FFTs +#if defined(FFT_SINGLE) + if (lmp->force->kspace && lmp->force->kspace->compute_flag) + if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; +#endif double **f = lmp->atom->f; tagint *tag = lmp->atom->tag; const std::vector &f_ref = test_config.init_forces; @@ -1283,8 +1305,8 @@ TEST(PairStyle, extract) GTEST_SKIP(); } - void *ptr = nullptr; - int dim = 0; + void *ptr = nullptr; + int dim = 0; for (auto &extract : test_config.extract) { ptr = pair->extract(extract.first.c_str(), dim); EXPECT_NE(ptr, nullptr); From 2eec6c7f65284156051649867c632ab9c66f950e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 18:26:00 -0400 Subject: [PATCH 55/79] exclude MSM tests when compiling with single precision --- unittest/force-styles/CMakeLists.txt | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 0629fd537b..2cb4c00df8 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -38,6 +38,10 @@ endif() # tests for a molecular systems and related pair styles file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml) +# cannot test MSM with single precision data +if (FFT_SINGLE) + list(FILTER MOL_PAIR_TESTS EXCLUDE REGEX "msm") +endif() foreach(TEST ${MOL_PAIR_TESTS}) string(REGEX REPLACE "^.*mol-pair-(.*)\.yaml" "MolPairStyle:\\1" TNAME ${TEST}) add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) @@ -84,6 +88,10 @@ endforeach() # kspace style tester, currently uses the pair style tool file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/kspace-*.yaml) +# cannot test MSM with single precision data +if (FFT_SINGLE) + list(FILTER KSPACE_TESTS EXCLUDE REGEX "msm") +endif() foreach(TEST ${KSPACE_TESTS}) string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1" TNAME ${TEST}) add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) From 11099bb3f7f4528bba69dfbe1d5a2dad9593ae88 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 19:23:06 -0400 Subject: [PATCH 56/79] silence compiler warnings --- src/KIM/pair_kim.cpp | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 76c18bb38a..354b660c0b 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -158,6 +158,7 @@ PairKIM::~PairKIM() memory->destroy(setflag); memory->destroy(cutsq); delete [] lmps_map_species_to_unique; + lmps_map_species_to_unique = nullptr; } // clean up neighborlist pointers @@ -792,7 +793,7 @@ int PairKIM::get_neigh(void const * const dataObject, int const ** const neighborsOfParticle) { PairKIM const * const Model - = reinterpret_cast(dataObject); + = reinterpret_cast(dataObject); if (numberOfNeighborLists != Model->kim_number_of_neighbor_lists) return true; @@ -926,7 +927,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy, - static_cast(NULL)); + static_cast(NULL)); } } @@ -947,7 +948,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, - static_cast(NULL)); + static_cast(NULL)); } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy, KIM_SUPPORT_STATUS_notSupported)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( @@ -960,7 +961,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, - static_cast(NULL)); + static_cast(NULL)); } else { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, &(atom->f[0][0])); @@ -983,7 +984,7 @@ void PairKIM::set_argument_pointers() kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, - static_cast(NULL)); + static_cast(NULL)); } else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_notSupported)) { kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( From adacc7f2a4f24702775ed370f4de5dcd3c8f66f0 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 4 Jul 2020 19:08:55 -0500 Subject: [PATCH 57/79] Similar bug fixes for tersoff/mod/gpu and tersoff/zbl/gpu; some cleanup for sw/gpu --- lib/gpu/lal_sw.cu | 15 +++++-------- lib/gpu/lal_tersoff_mod.cpp | 7 +++--- lib/gpu/lal_tersoff_mod.cu | 44 ++++++++++--------------------------- lib/gpu/lal_tersoff_zbl.cpp | 5 ++--- lib/gpu/lal_tersoff_zbl.cu | 44 ++++++++++--------------------------- 5 files changed, 34 insertions(+), 81 deletions(-) diff --git a/lib/gpu/lal_sw.cu b/lib/gpu/lal_sw.cu index 6076c55283..2b38bd02dc 100644 --- a/lib/gpu/lal_sw.cu +++ b/lib/gpu/lal_sw.cu @@ -308,7 +308,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_, } -#define threebody(delr1x, delr1y, delr1z, eflag, energy) \ +#define threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z, eflag, energy) \ { \ numtyp r1 = ucl_sqrt(rsq1); \ numtyp rinvsq1 = ucl_recip(rsq1); \ @@ -361,7 +361,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_, } \ } -#define threebody_half(delr1x, delr1y, delr1z) \ +#define threebody_half(delr1x, delr1y, delr1z, delr2x, delr2y, delr2z) \ { \ numtyp r1 = ucl_sqrt(rsq1); \ numtyp rinvsq1 = ucl_recip(rsq1); \ @@ -511,7 +511,7 @@ __kernel void k_sw_three_center(const __global numtyp4 *restrict x_, sw_costheta_ijk=sw3_ijkparam.z; numtyp fjx, fjy, fjz, fkx, fky, fkz; - threebody(delr1x,delr1y,delr1z,eflag,energy); + threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy); f.x -= fjx + fkx; f.y -= fjy + fky; @@ -665,12 +665,7 @@ __kernel void k_sw_three_end(const __global numtyp4 *restrict x_, sw_costheta_ijk=sw3_ijkparam.z; numtyp fjx, fjy, fjz; - //if (evatom==0) { - threebody_half(delr1x,delr1y,delr1z); - //} else { - // numtyp fkx, fky, fkz; - // threebody(delr1x,delr1y,delr1z,eflag,energy); - //} + threebody_half(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z); f.x += fjx; f.y += fjy; @@ -819,7 +814,7 @@ __kernel void k_sw_three_end_vatom(const __global numtyp4 *restrict x_, sw_costheta_ijk=sw3_ijkparam.z; numtyp fjx, fjy, fjz, fkx, fky, fkz; - threebody(delr1x,delr1y,delr1z,eflag,energy); + threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy); f.x += fjx; f.y += fjy; diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 182859bdd4..fa6ae67dfc 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -192,7 +192,7 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in _allocated=true; this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+ - ts4.row_bytes()+cutsq.row_bytes()+ + ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+ map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes(); return 0; } @@ -250,10 +250,9 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &cutsq, &map, - &elem2param, &_nelements, &_nparams, + this->k_short_nbor.run(&this->atom->x, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &ainum, + &this->dev_short_nbor, &_cutshortsq, &ainum, &nbor_pitch, &this->_threads_per_atom); // re-allocate zetaij if necessary diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index c26c17969f..ff8625b99d 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -165,13 +165,12 @@ _texture( ts5_tex,int4); #endif __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, - const __global numtyp *restrict cutsq, - const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, + const double _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; @@ -185,8 +184,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; - int itype=ix.w; - itype=map[itype]; int ncount = 0; int m = nbor; @@ -200,9 +197,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; - int jtype=jx.w; - jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -210,7 +204,7 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq= cutsq[ijparam]) continue; + numtyp feng[2]; numtyp ijparam_lam1 = ts1[ijparam].x; numtyp4 ts2_ijparam = ts2[ijparam]; @@ -578,6 +573,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + if (rsq1 >= cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -725,7 +721,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -759,7 +755,6 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -806,21 +801,14 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; @@ -863,7 +851,6 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, delr2[2] = kx.z-jx.z; numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (rsq2 > cutsq[jikparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); numtyp4 ts1_param, ts2_param, ts4_param, ts5_param; @@ -892,6 +879,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; + acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -971,7 +959,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -1005,7 +993,6 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -1052,21 +1039,14 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 92db59679e..052167cabd 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -275,10 +275,9 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &cutsq, &map, - &elem2param, &_nelements, &_nparams, + this->k_short_nbor.run(&this->atom->x, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &ainum, + &this->dev_short_nbor, &_cutshortsq, &ainum, &nbor_pitch, &this->_threads_per_atom); // re-allocate zetaij if necessary diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index b97f9247d0..1a75cb09e7 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -168,13 +168,12 @@ _texture( ts6_tex,int4); #endif __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, - const __global numtyp *restrict cutsq, - const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, + const double _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; @@ -188,8 +187,6 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; - int itype=ix.w; - itype=map[itype]; int ncount = 0; int m = nbor; @@ -203,9 +200,6 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; - int jtype=jx.w; - jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -213,7 +207,7 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq= cutsq[ijparam]) continue; + numtyp feng[2]; numtyp ijparam_lam1 = ts1[ijparam].x; numtyp4 ts2_ijparam = ts2[ijparam]; @@ -594,6 +589,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, delr1[1] = jx.y-ix.y; delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + if (rsq1 >= cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -735,7 +731,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -769,7 +765,6 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -816,21 +811,14 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; @@ -873,7 +861,6 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, delr2[2] = kx.z-jx.z; numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - if (rsq2 > cutsq[jikparam]) continue; numtyp r2 = ucl_sqrt(rsq2); numtyp r2inv = ucl_rsqrt(rsq2); numtyp4 ts1_param, ts2_param, ts4_param; @@ -899,6 +886,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; + acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -972,7 +960,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, for (int i=0; i<6; i++) virial[i]=(acctyp)0; - __local int red_acc[2*BLOCK_PAIR]; + __local int red_acc[BLOCK_PAIR]; __syncthreads(); @@ -1006,7 +994,6 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delr1[3]; @@ -1053,21 +1040,14 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, k &= NEIGHMASK; if (k == i) { ijnum = nbor_k; - red_acc[2*m+0] = ijnum; - red_acc[2*m+1] = offset_k; + red_acc[m] = ijnum; break; } } numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); - int offset_kf; - if (ijnum >= 0) { - offset_kf = offset_k; - } else { - ijnum = red_acc[2*m+0]; - offset_kf = red_acc[2*m+1]; - } + if (ijnum < 0) ijnum = red_acc[m]; // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; From 3f068f7671a3b8da188cd062d93c0ef88e46cf35 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 22:55:38 -0400 Subject: [PATCH 58/79] partial reformat, fix bug in single function --- src/KSPACE/pair_lj_long_coul_long.cpp | 47 +++++++++++---------------- 1 file changed, 19 insertions(+), 28 deletions(-) diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index ce6b6f57a2..626f5423c4 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -479,35 +479,33 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) memcpy(xi, x0+(i+(i<<1)), sizeof(vector)); jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i]; - for (; jneigh= cutsqi[typej = type[j]]) continue; r2inv = 1.0/rsq; - if (order1 && (rsq < cut_coulsq)) { // coulombic - if (!ncoultablebits || rsq <= tabinnersq) { // series real space + if (order1 && (rsq < cut_coulsq)) { // coulombic + if (!ncoultablebits || rsq <= tabinnersq) { // series real space double r = sqrt(rsq), x = g_ewald*r; double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x); if (ni == 0) { s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; if (eflag) ecoul = t; - } - else { // special case + } else { // special case r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r; if (eflag) ecoul = t-r; } - } // table real space - else { + } else { // table real space union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask)>>ncoulshiftbits; @@ -515,19 +513,17 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); - } - else { // special case + } else { // special case t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]); force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]-t.f); } } - } - else force_coul = ecoul = 0.0; + } else force_coul = ecoul = 0.0; - if (rsq < cut_ljsqi[typej]) { // lj - if (order6) { // long-range lj - if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space + if (rsq < cut_ljsqi[typej]) { // lj + if (order6) { // long-range lj + if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space double rn = r2inv*r2inv*r2inv; double x2 = g2*rsq, a2 = 1.0/x2; x2 = a2*exp(-x2)*lj4i[typej]; @@ -536,16 +532,14 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) (rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq; if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; - } - else { // special case + } else { // special case double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]; if (eflag) evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej]; } - } - else { // table real space + } else { // table real space union_int_float_t disp_t; disp_t.f = rsq; const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; @@ -554,8 +548,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]; if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; - } - else { // special case + } else { // special case double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]; if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; @@ -984,8 +977,7 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, r = s*(1.0-factor_coul)/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r; eng += t-r; - } - else { // table real space + } else { // table real space union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask) >> ncoulshiftbits; @@ -996,17 +988,16 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, } } else force_coul = 0.0; - if (rsq < cut_ljsq[itype][jtype]) { // lennard-jones + if (rsq < cut_ljsq[itype][jtype]) { // lennard-jones r6inv = r2inv*r2inv*r2inv; - if (ewald_order&64) { // long-range + if (ewald_order&64) { // long-range double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj); x2 = a2*exp(-x2)*lj4[itype][jtype]; force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]- - g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype]; + g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2[itype][jtype]; eng += factor_lj*r6inv*lj3[itype][jtype]- g6*((a2+1.0)*a2+0.5)*x2+t*lj4[itype][jtype]; - } - else { // cut + } else { // cut force_lj = factor_lj*r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); eng += factor_lj*(r6inv*(r6inv*lj3[itype][jtype]- lj4[itype][jtype])-offset[itype][jtype]); From 6e580bbdb5e2c91f8502fc312e8c79f6f1cecb51 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 22:55:59 -0400 Subject: [PATCH 59/79] add tests for long-range dispersion styles --- .../force-styles/tests/kspace-ewald_disp.yaml | 93 ++++++++++++++++++ .../force-styles/tests/kspace-pppm_disp.yaml | 98 +++++++++++++++++++ .../tests/mol-pair-lj_long_coul_long.yaml | 98 +++++++++++++++++++ .../tests/mol-pair-lj_table_coul_table.yaml | 98 +++++++++++++++++++ 4 files changed, 387 insertions(+) create mode 100644 unittest/force-styles/tests/kspace-ewald_disp.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm_disp.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml diff --git a/unittest/force-styles/tests/kspace-ewald_disp.yaml b/unittest/force-styles/tests/kspace-ewald_disp.yaml new file mode 100644 index 0000000000..a0229c4afe --- /dev/null +++ b/unittest/force-styles/tests/kspace-ewald_disp.yaml @@ -0,0 +1,93 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 22:54:40 202 +epsilon: 5e-12 +prerequisites: ! | + atom full + pair lj/long/coul/long + kspace ewald/disp +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style ewald/disp 1.0e-8 + kspace_modify gewald 0.2 +input_file: in.fourmol +pair_style: lj/long/coul/long long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 21 3.5044728007413473e-01 -9.3409533495151215e-02 -2.8351450447501009e-01 + 22 -1.9393531818640991e-01 7.4463999162627650e-02 9.1938587186188733e-02 + 23 -1.4010553194497077e-01 3.6854246593134396e-02 1.1346923195883814e-01 + 19 -1.2237096830862593e-01 -1.4978784415932478e-01 1.1091393121099030e-01 + 18 3.1189319580443742e-01 3.0776951049354162e-01 -2.9782303023822382e-01 + 20 -1.7728898716521471e-01 -1.6922685069135737e-01 1.4537920894336245e-01 + 28 2.1386805715356283e-01 -1.1765120052232542e-01 1.2160598068903128e-01 + 4 5.2554389464700868e-02 7.2271268686880377e-03 8.6550872490401814e-03 + 10 -1.9865942211620951e-02 2.3170767946339311e-02 2.3113981421879221e-02 + 11 -2.6965011515672752e-02 3.2958817030299577e-02 2.8029380859552581e-02 + 12 1.4704570941382863e-01 -7.4819923132298738e-02 -1.0003360719561011e-01 + 14 -4.7514998524225027e-02 2.4068382318264563e-02 2.8699425945735144e-02 + 3 -9.5339021942424333e-03 -1.5009950450696385e-03 -2.3819810623586304e-03 + 6 1.1969118776453400e-01 7.6156776068362853e-02 8.2711924684665580e-02 + 7 -6.3737092533241904e-02 -8.6274573857585524e-02 -8.0062125934028949e-02 + 15 -4.5583900730642862e-02 1.1248631065650709e-02 3.2480547791234556e-02 + 8 -4.1500792212087450e-03 -1.0975545965190982e-01 -1.1358527334245705e-01 + 9 3.7842614099269489e-03 5.8434687161701762e-02 7.4791461309593285e-02 + 16 -1.9966970504496079e-01 1.6201763783265064e-01 1.8917078304656004e-01 + 17 1.3607284199842012e-01 -1.4862839999630270e-01 -1.4057939015781190e-01 + 5 5.1134384959283588e-02 9.7306210859324036e-03 1.0481701139308368e-02 + 13 -6.0482957431925395e-02 2.6861445702503699e-02 3.7732017124094949e-02 + 2 4.2129544046531013e-02 -6.0613304617333219e-02 7.1897086989516967e-02 + 1 -1.5359682600746591e-01 3.1513935569027332e-02 -7.6362715065790149e-02 + 27 -3.3268495571288625e-01 1.7659957024928821e-01 -1.8831493456188514e-01 + 29 1.5756663368004187e-01 -5.6921648551559623e-02 8.3950498464223297e-02 + 24 1.7823848658639291e-01 3.1271104176745662e-01 1.4077266680681405e-01 + 25 -2.7159534078638990e-02 -1.2483501476536486e-01 -2.5848902354118405e-02 + 26 -1.3978026154384118e-01 -1.7836244842988697e-01 -8.7287038433335074e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 21 3.5455481895372609e-01 -1.1747213799606931e-01 -2.7153323698836263e-01 + 22 -1.9597329228971030e-01 8.6163188748671043e-02 8.8768448969550398e-02 + 23 -1.4069009202321978e-01 4.7155301528435702e-02 1.0864344741902889e-01 + 19 -1.2638062952721285e-01 -1.5702881490198306e-01 1.0991030898118467e-01 + 18 3.2398175811172431e-01 3.2679616866579642e-01 -2.8839563918461225e-01 + 20 -1.8426473351667028e-01 -1.8001654992675339e-01 1.4247375482690294e-01 + 28 2.1494386716472622e-01 -1.1601201834085181e-01 1.1525947738626424e-01 + 4 5.2770066475408009e-02 6.8071164226195359e-03 6.7183443764792031e-03 + 10 -2.0506179819220656e-02 2.3757997485892610e-02 2.1258927959209240e-02 + 11 -2.7729826204133584e-02 3.4328453007554646e-02 2.6048669604111854e-02 + 12 1.4978849443285450e-01 -7.5702211240702394e-02 -9.2725383317014395e-02 + 14 -4.8353214411950708e-02 2.4585433180619863e-02 2.6716896438988967e-02 + 3 -9.4699042180547335e-03 -1.4347533114199436e-03 -1.8680749006597026e-03 + 6 1.1720787447852149e-01 7.5943383913413778e-02 6.9069604251686983e-02 + 7 -6.2265418927775130e-02 -8.7713387989539010e-02 -7.0417651015392033e-02 + 15 -4.6114444007539619e-02 1.0941391333662358e-02 2.9836552088380347e-02 + 8 -1.0392109030308579e-04 -1.1124471896924665e-01 -1.0008801432982679e-01 + 9 6.9424621676554066e-04 5.8940205711340662e-02 6.6305228803047470e-02 + 16 -2.0359253373835512e-01 1.6630353142205662e-01 1.7862190375297360e-01 + 17 1.3931348283662512e-01 -1.4998358801992326e-01 -1.3186011141742607e-01 + 5 5.0741597149159795e-02 9.7173202717016783e-03 8.1934681538241190e-03 + 13 -6.1288731983262019e-02 2.7276880193503682e-02 3.5414115912437948e-02 + 2 3.7999520337955200e-02 -6.4313758942463967e-02 6.5390226490930597e-02 + 1 -1.4970266486362649e-01 3.4372403672876202e-02 -6.5598363251004863e-02 + 27 -3.3409553366583589e-01 1.7551465655108667e-01 -1.7845147145117968e-01 + 29 1.5796367096457195e-01 -5.6659796493483371e-02 7.8178423101572581e-02 + 24 1.8405465572886232e-01 3.1006078095362211e-01 1.3971862547044434e-01 + 25 -3.1717403234978236e-02 -1.2410865812518451e-01 -2.8711571503467006e-02 + 26 -1.4176552932905223e-01 -1.7697381880523280e-01 -8.6876906628073472e-02 +... diff --git a/unittest/force-styles/tests/kspace-pppm_disp.yaml b/unittest/force-styles/tests/kspace-pppm_disp.yaml new file mode 100644 index 0000000000..2503fbdb93 --- /dev/null +++ b/unittest/force-styles/tests/kspace-pppm_disp.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 22:42:46 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + pair lj/long/coul/long + kspace pppm/disp +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style pppm/disp 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.0001 + kspace_modify force/disp/kspace 0.0001 +input_file: in.fourmol +pair_style: lj/long/coul/long long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 21 5.1856078985868748e-01 5.4286369900383946e-01 -1.1629548448112217e+00 + 22 -2.9453203186310561e-01 -1.2298517581800579e-01 5.8298446327656417e-01 + 23 -2.8798525508617628e-01 -2.9277384310982069e-01 5.5631883230473311e-01 + 19 -2.5943625055063552e-01 -7.7424664817058075e-01 7.7105598825784205e-01 + 18 7.3073447842843697e-01 1.5456517706476165e+00 -1.3881786189152425e+00 + 20 -3.9409193306020063e-01 -7.0311103081800397e-01 7.3171724735825838e-01 + 28 5.7118802318719697e-01 -9.1790362144713655e-01 5.4063664762362018e-01 + 4 1.6298334392186001e-01 2.8852998121155785e-02 -7.8001870192804301e-02 + 10 -5.1688860412299732e-02 1.1069131972556998e-01 -1.4422029760641018e-02 + 11 -8.4689879014877567e-02 1.5099315128201385e-01 -3.9231342171032482e-02 + 12 4.5754413592856324e-01 -4.2644798732419203e-01 3.4587713272776099e-02 + 14 -1.7231427635439311e-01 1.3653099051440773e-01 1.0392517900382616e-02 + 3 -3.4442019204993776e-02 -9.3084265705559201e-03 1.9948062593918476e-02 + 6 5.6503043750681547e-01 4.1669523695312694e-01 -6.7638762789940177e-01 + 7 -3.4224573609225761e-01 -3.9969025648193807e-01 3.9331747574353598e-01 + 15 -1.3787738525453136e-01 8.5569383313900890e-02 -1.4365596088639342e-02 + 8 -1.4133104817558173e-01 -6.1685379025178266e-01 3.3931746247275690e-01 + 9 1.8219762842629447e-01 3.2009822438506108e-01 5.0881307415430344e-02 + 16 -3.4322564049767529e-01 4.3371634002719467e-01 5.3259611461996559e-01 + 17 1.3414272902027827e-01 -4.1322529619989523e-01 -7.8812436023822330e-01 + 5 1.6024289215274939e-01 7.5428818243420681e-02 -3.7746221021847375e-02 + 13 -1.5596780771652480e-01 1.1607584791853871e-01 2.6865880727318679e-02 + 2 2.1712968391252865e-01 -2.7928074366230488e-01 -1.3471540092050271e-01 + 1 -5.2239274595260377e-01 8.2051545838638926e-02 2.1533594872577796e-01 + 27 -8.5917998608368551e-01 1.6512375345809682e+00 -9.3680672469647241e-01 + 29 4.1157232710948077e-01 -8.0588020597430854e-01 4.4297396621273438e-01 + 24 6.2753212289143226e-02 1.7443957850078431e+00 -2.7814103511631749e-01 + 25 1.2986161847566247e-01 -7.0443921851059021e-01 2.2578528893289138e-01 + 26 -2.2254044489815408e-01 -9.7470640122418017e-01 7.4360754393838199e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 21 5.2066009701960314e-01 4.5571443305100623e-01 -1.1108598518333677e+00 + 22 -2.9107834629616586e-01 -8.0497477522859240e-02 5.6024739859315908e-01 + 23 -2.8876713264899745e-01 -2.5703387167930841e-01 5.3126570284262120e-01 + 19 -2.7106696834001293e-01 -7.9194312621714946e-01 7.5606651211432185e-01 + 18 7.7452008995829946e-01 1.6011444047726655e+00 -1.3411322168113018e+00 + 20 -4.2067655928384373e-01 -7.3392054945806307e-01 7.0888202959420465e-01 + 28 5.7554532172587547e-01 -9.1140444939432919e-01 5.1430957347148387e-01 + 4 1.6407381855056383e-01 2.7543938475130193e-02 -8.1661581356721150e-02 + 10 -5.3416314221740278e-02 1.1162618983650968e-01 -1.9056641645871449e-02 + 11 -8.6656970242551659e-02 1.5453217880208570e-01 -4.3260381279499001e-02 + 12 4.6288691282310673e-01 -4.2627837746592667e-01 5.4462739370260041e-02 + 14 -1.7364037420795264e-01 1.3763067533091650e-01 5.7227400403418935e-03 + 3 -3.4158170757264558e-02 -9.1103261207296782e-03 2.1028676279207004e-02 + 6 5.5884729382593001e-01 4.1070142934376447e-01 -7.0845348633501992e-01 + 7 -3.4252252527437221e-01 -4.0296980894006790e-01 4.1421689645046306e-01 + 15 -1.3812467569056366e-01 8.4189156909136961e-02 -2.2189341342460447e-02 + 8 -1.2877561688365935e-01 -6.1352311889191036e-01 3.7338101000182949e-01 + 9 1.7184965325088697e-01 3.1557352568596020e-01 2.9184166119259117e-02 + 16 -3.5518552594903907e-01 4.4020942703743737e-01 5.1103809813358358e-01 + 17 1.4412978952630370e-01 -4.0716931379454907e-01 -7.6542748790711279e-01 + 5 1.5799678274593251e-01 7.5131693267264987e-02 -4.3093731778577164e-02 + 13 -1.5766510993381447e-01 1.1677248234706526e-01 2.0765584923218609e-02 + 2 2.0293760460299323e-01 -2.8570862018872928e-01 -1.4764907546753314e-01 + 1 -5.0900177582262485e-01 8.3541312455290506e-02 2.3847626961058718e-01 + 27 -8.6783221211897554e-01 1.6459489485709438e+00 -8.8842216441923438e-01 + 29 4.1454387039291690e-01 -8.0467652852066884e-01 4.1582695642803946e-01 + 24 7.7134065972372615e-02 1.6939505189398492e+00 -2.6162012559650094e-01 + 25 1.1769649020691619e-01 -6.8190526715829103e-01 2.1287906705716717e-01 + 26 -2.2425351293012197e-01 -9.4806947947244569e-01 6.5072664743451220e-02 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml new file mode 100644 index 0000000000..e21cc9dcb0 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 22:24:41 202 +epsilon: 2.5e-9 +prerequisites: ! | + atom full + pair lj/long/coul/long + kspace ewald/disp +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald/disp 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/long/coul/long long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.373775521848 +init_coul: 225.821815126925 +init_stress: ! |2- + 2.1566619777740902e+03 2.1561339369037219e+03 4.6267173221155736e+03 -7.5508635166800991e+02 1.8219495486319847e+01 6.7619475900149655e+02 +init_forces: ! |2 + 21 -6.9663077752668514e+01 -7.7247842870041893e+01 2.1698923839494989e+02 + 22 -1.0627534004387260e+02 -2.6762806431184490e+01 -1.6366217211268523e+02 + 23 1.7552279743617564e+02 1.0442576746894673e+02 -5.2822891559610461e+01 + 19 1.9902577614639423e+00 -7.2127770268183056e-01 5.5221988819092536e+00 + 18 3.5638625258145490e-01 4.7708005940782092e+00 -7.8562962420657412e+00 + 20 -2.9135477975119137e+00 -3.9876270289423439e+00 4.1253800349019452e+00 + 28 -1.7608392919959783e+02 7.3301696261828440e+01 -1.1852448703320457e+02 + 4 -7.9525168436030773e+00 2.1530554166296176e+00 -5.8369678142768118e+00 + 10 5.3094739039340072e+02 -6.1005894329030184e+02 -1.8379453583600960e+02 + 11 -3.2540352897717737e+00 -4.8803819809385027e+00 -1.0223100643333725e+01 + 12 2.0391732170892919e+01 1.0150596216961747e+01 -6.4978637469860816e+00 + 14 -4.4396727557663969e+00 1.0430005884558371e+00 -8.8469672403790529e+00 + 3 -1.3527896432508211e+02 -3.8712541491749789e+02 -1.4567430834698106e+02 + 6 -8.3040950136399044e+02 9.6005842246557552e+02 1.1483426903619145e+03 + 7 5.8117176187526780e+01 -3.3519934567641707e+02 -1.7141478166388797e+03 + 15 1.4998024458760750e-01 8.2845477274856112e+00 2.0021371706680275e+00 + 8 1.4294493171390297e+02 -1.0474128177423346e+02 4.0227521160525629e+02 + 9 8.0782715664878268e+01 7.9461644781068358e+01 3.5173834803878833e+02 + 16 4.6253004030953110e+02 -3.3139195670429746e+02 -1.1873816589319622e+03 + 17 -4.5576220588835747e+02 3.2170885473451676e+02 1.1992075674372097e+03 + 5 -3.0584210326688970e+00 -3.3883621918483655e+00 1.2083104660267935e+01 + 13 8.0251516080555430e+00 -3.2176927494765719e+00 -3.2683209992541434e-01 + 2 1.5804318302709490e+02 1.2736090910218131e+02 -1.8761883353245216e+02 + 1 -2.0622981429393807e+01 2.6956534558011725e+02 3.3304204925517143e+02 + 27 4.9787264851761520e+01 -2.1702378491087205e+02 8.7171908546104049e+01 + 29 1.2668890412925685e+02 1.4371750554769054e+02 3.1331418002784233e+01 + 24 3.5025338162767611e+01 -2.0265091634797420e+02 1.0716856771722603e+02 + 25 -1.4546282924538690e+02 2.0973208751614084e+01 -1.2144531001524807e+02 + 26 1.0987377305379422e+02 1.8142227933955789e+02 1.3660221686848063e+01 +run_vdwl: 147.102364449349 +run_coul: 231.547234893114 +run_stress: ! |2- + 6.0919934118071239e+02 6.3107471521131993e+02 4.5857012318705995e+02 -3.1004403425353422e+02 -2.9997157619130096e+01 1.3052867733884497e+02 +run_forces: ! |2 + 21 -9.8169830353169907e+00 -9.2669725250391188e+00 3.5600823008740939e+01 + 22 -1.7981884124423797e+01 -5.1466604402270937e+00 -2.7099256232094518e+01 + 23 2.7159949528736021e+01 1.5032360508548862e+01 -7.6945205386426236e+00 + 19 2.4125453765660763e+00 -8.7915573144057468e-01 5.4231247641999305e+00 + 18 -6.3511714051266999e-01 4.8016018397768159e+00 -6.5708472215915563e+00 + 20 -2.7248412496986525e+00 -3.8904055262085024e+00 3.4618835682768090e+00 + 28 -2.4164812531595764e+01 9.4962047242377423e+00 -1.5922767590798220e+01 + 4 -8.8802501201458810e+00 3.3242344664852630e+00 -6.4498814606261714e+00 + 10 6.4065528250627793e+01 -7.5533327610494879e+01 -7.5547040409161468e+01 + 11 -7.3191433509572548e+00 -6.8856552787967793e+00 -1.7097166892623680e+01 + 12 1.7335565084896462e+01 1.1587180404709747e+01 -6.6964789973567180e+00 + 14 -4.2028744890021663e+00 8.3860835839777936e-01 -7.1471580735433990e+00 + 3 -2.4626133633956260e+02 1.0354035883241509e+02 8.5144455581577418e+01 + 6 1.1513979120129747e+02 -9.9341734829867377e+01 -1.4128601583311328e+02 + 7 4.4093114886184308e+00 -1.0659980678044519e+01 -4.1678743692198765e+01 + 15 -2.3354928682031384e-01 7.7706840682891771e+00 2.0010265861877201e+00 + 8 -1.9868169606612661e+01 2.2747117382132245e+01 5.6457083742188118e+01 + 9 1.3497169620877925e+01 6.1641437968071635e+00 5.3035465738468233e+01 + 16 5.2780263247990256e+01 -6.8530904228861573e+01 1.3740498128927118e+01 + 17 -1.8298620946547935e+01 1.7602795219413657e+01 3.7174296946979396e+01 + 5 -2.3923101673531990e+00 -1.8640348534929125e+00 1.0409864013482242e+01 + 13 7.3170462601746324e+00 -2.7360331742062498e+00 -4.0456571436371597e-01 + 2 1.9396919110722632e+01 1.2345122082075413e+01 -2.5332948337919333e+01 + 1 1.5314331896585333e+01 7.9288612705254039e+01 6.1575303543287625e+01 + 27 2.2636828404399232e+00 -3.4114834861595448e+01 1.0082389575087330e+01 + 29 2.2535326825769825e+01 2.4637800911314709e+01 5.7706514800725639e+00 + 24 1.1640105258469951e+01 -3.2220309693627385e+01 2.1233691115535787e+01 + 25 -2.9814417733874027e+01 3.4702385006909036e+00 -2.4986236124647096e+01 + 26 1.7326774130651149e+01 2.8422945631353727e+01 2.8030693256692554e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml new file mode 100644 index 0000000000..0558259902 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 22:34:05 202 +epsilon: 2.5e-09 +prerequisites: ! | + atom full + pair lj/long/coul/long + kspace ewald/disp +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald/disp 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/long/coul/long long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.373775521848 +init_coul: 225.821848735651 +init_stress: ! |2- + 2.1566619971777413e+03 2.1561339403554666e+03 4.6267173339267038e+03 -7.5508634750896965e+02 1.8219503143980933e+01 6.7619476298066934e+02 +init_forces: ! |2 + 21 -6.9663078206757802e+01 -7.7247842236131575e+01 2.1698923904789154e+02 + 22 -1.0627534327922656e+02 -2.6762808345698627e+01 -1.6366217395385436e+02 + 23 1.7552280114681895e+02 1.0442576888889987e+02 -5.2822890438435344e+01 + 19 1.9902557918686501e+00 -7.2127903766292345e-01 5.5221986305507542e+00 + 18 3.5638692666172422e-01 4.7708004662635961e+00 -7.8562973913826930e+00 + 20 -2.9135459365280232e+00 -3.9876257468979133e+00 4.1253810225248220e+00 + 28 -1.7608393218721972e+02 7.3301695273891653e+01 -1.1852448845086707e+02 + 4 -7.9525168048307062e+00 2.1530558910616153e+00 -5.8369676346310433e+00 + 10 5.3094739052295813e+02 -6.1005894283134398e+02 -1.8379453639173889e+02 + 11 -3.2540353416884504e+00 -4.8803812583757731e+00 -1.0223100574306732e+01 + 12 2.0391732339908895e+01 1.0150596136392895e+01 -6.4978645047041876e+00 + 14 -4.4396728398821734e+00 1.0430003764525568e+00 -8.8469671673600931e+00 + 3 -1.3527896421124342e+02 -3.8712541504537563e+02 -1.4567430847877733e+02 + 6 -8.3040950170101348e+02 9.6005842292884233e+02 1.1483426887159101e+03 + 7 5.8117175687954337e+01 -3.3519934557062885e+02 -1.7141478181450425e+03 + 15 1.4998012722969783e-01 8.2845474327265212e+00 2.0021377005588481e+00 + 8 1.4294493115607600e+02 -1.0474128229188183e+02 4.0227521351864101e+02 + 9 8.0782717537312465e+01 7.9461643941257961e+01 3.5173834992581641e+02 + 16 4.6253004097986656e+02 -3.3139195729360387e+02 -1.1873816589058192e+03 + 17 -4.5576220608837838e+02 3.2170885522567096e+02 1.1992075671588939e+03 + 5 -3.0584207850172209e+00 -3.3883611651162857e+00 1.2083104846337029e+01 + 13 8.0251516902483022e+00 -3.2176928539144192e+00 -3.2683193496839047e-01 + 2 1.5804318236525782e+02 1.2736090831253274e+02 -1.8761883190634558e+02 + 1 -2.0622983050283263e+01 2.6956534532026660e+02 3.3304204789258222e+02 + 27 4.9787264718793395e+01 -2.1702378474562562e+02 8.7171908352443239e+01 + 29 1.2668890703778598e+02 1.4371750615298978e+02 3.1331419699767945e+01 + 24 3.5025338279002199e+01 -2.0265091608486298e+02 1.0716856701427869e+02 + 25 -1.4546283072641876e+02 2.0973207656415436e+01 -1.2144531070379874e+02 + 26 1.0987377485074465e+02 1.8142228050345557e+02 1.3660223055835980e+01 +run_vdwl: 147.102364008907 +run_coul: 231.547240603322 +run_stress: ! |2- + 6.0919935250491551e+02 6.3107470765705614e+02 4.5857011705905336e+02 -3.1004402377451629e+02 -2.9997154278408505e+01 1.3052868202596429e+02 +run_forces: ! |2 + 21 -9.8169833938045379e+00 -9.2669714376458963e+00 3.5600822909468476e+01 + 22 -1.7981885549494010e+01 -5.1466617324636976e+00 -2.7099256944231378e+01 + 23 2.7159951409317031e+01 1.5032360893520082e+01 -7.6945199175791847e+00 + 19 2.4125436021018882e+00 -8.7915717496651880e-01 5.4231245848210579e+00 + 18 -6.3511633841592818e-01 4.8016018951715571e+00 -6.5708485328908521e+00 + 20 -2.7248396478511525e+00 -3.8904046151637077e+00 3.4618845539001772e+00 + 28 -2.4164813811789394e+01 9.4962039160805443e+00 -1.5922768136625390e+01 + 4 -8.8802504594522595e+00 3.3242350511107621e+00 -6.4498813962602277e+00 + 10 6.4065527994741615e+01 -7.5533327018403170e+01 -7.5547040082015059e+01 + 11 -7.3191435057005689e+00 -6.8856547025426540e+00 -1.7097167055797030e+01 + 12 1.7335566137434544e+01 1.1587180022734630e+01 -6.6964801282487851e+00 + 14 -4.2028745546918724e+00 8.3860817870069837e-01 -7.1471580074965013e+00 + 3 -2.4626133602019385e+02 1.0354035819524533e+02 8.5144455301573700e+01 + 6 1.1513979588742382e+02 -9.9341738204392712e+01 -1.4128601885199984e+02 + 7 4.4093108872000943e+00 -1.0659979486113585e+01 -4.1678740081576677e+01 + 15 -2.3354961647907332e-01 7.7706838073650077e+00 2.0010271260944892e+00 + 8 -1.9868174215644906e+01 2.2747119708705185e+01 5.6457083257617292e+01 + 9 1.3497170998650029e+01 6.1641420592811746e+00 5.3035466506751398e+01 + 16 5.2780261844222451e+01 -6.8530902806078814e+01 1.3740502790968277e+01 + 17 -1.8298619359534733e+01 1.7602795979823796e+01 3.7174291165212864e+01 + 5 -2.3923099687291249e+00 -1.8640339713465230e+00 1.0409864464366862e+01 + 13 7.3170463446330158e+00 -2.7360332431253380e+00 -4.0456559200963493e-01 + 2 1.9396918496621819e+01 1.2345121475473629e+01 -2.5332946995506887e+01 + 1 1.5314330456082375e+01 7.9288612018111891e+01 6.1575302851027473e+01 + 27 2.2636822475247982e+00 -3.4114834383077067e+01 1.0082389229026969e+01 + 29 2.2535327971293803e+01 2.4637800729644507e+01 5.7706525547454497e+00 + 24 1.1640105282264134e+01 -3.2220308641371709e+01 2.1233690113732802e+01 + 25 -2.9814418732341025e+01 3.4702372594087434e+00 -2.4986236433790651e+01 + 26 1.7326775614611016e+01 2.8422946226313826e+01 2.8030707467207598e+00 +... From a314b40aa028eda7b25702020a57a1d6f037287d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 23:07:50 -0400 Subject: [PATCH 60/79] skip testing broken pppm/disp/intel style --- unittest/force-styles/pair_style.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/pair_style.cpp index 6558f56372..04161b04ee 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/pair_style.cpp @@ -824,6 +824,14 @@ TEST(PairStyle, intel) GTEST_SKIP(); } + if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style,"^pppm/disp/intel")) { + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + std::cerr << "Skipping kspace style pppm/disp/intel\n"; + GTEST_SKIP(); + } + // relax error a bit for USER-INTEL package double epsilon = 7.5 * test_config.epsilon; // relax test precision when using pppm and single precision FFTs From 585466929f6e0d98359ba0f35f520f2de16d9102 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 23:21:57 -0400 Subject: [PATCH 61/79] add tests for pppm/disp/tip4p and lj/long/tip4p/long --- .../tests/kspace-pppm_disp_tip4p.yaml | 104 +++++++++++++++++ .../tests/mol-pair-lj_long_tip4p_long.yaml | 106 ++++++++++++++++++ .../tests/mol-pair-lj_table_tip4p_table.yaml | 106 ++++++++++++++++++ 3 files changed, 316 insertions(+) create mode 100644 unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml diff --git a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml new file mode 100644 index 0000000000..120920ac03 --- /dev/null +++ b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml @@ -0,0 +1,104 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:19:30 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + pair lj/long/tip4p/long + kspace pppm/disp/tip4p +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify compute no + kspace_style pppm/disp/tip4p 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.0001 + kspace_modify force/disp/kspace 0.0001 +input_file: in.fourmol +pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.0 1.0 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 + qdist 0 + typeO 0 + typeH 0 + typeA 0 + typeB 0 +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 8 1.1921052013281253e-02 -6.6503918209860868e-01 3.6457469704491330e-01 + 10 -7.2960414935349924e-02 1.2459882585028222e-01 -2.0557716993348275e-02 + 11 -1.0864385081414353e-01 1.7076026016027895e-01 -5.0747096219289432e-02 + 12 4.8652542500940305e-01 -4.7999566181949144e-01 8.6577016567695966e-02 + 13 -1.5505219521063229e-01 1.3668728897159849e-01 2.3620779223336975e-03 + 14 -1.7702961022981278e-01 1.4726459133164208e-01 -5.8241115299402652e-03 + 21 2.7191955125138284e-01 2.3592012454531233e-01 -4.3880351254293687e-01 + 22 -1.5281287460953580e-01 1.7047539527384716e-02 2.4501695449451757e-01 + 23 -1.6433850813920003e-01 -1.6112835802816025e-01 2.0054716492755312e-01 + 2 2.1133683985122498e-01 -2.6863101648511045e-01 -1.0257536116283593e-01 + 3 -3.2007450413756362e-02 -8.5824787865343768e-03 1.9056083093946449e-02 + 4 1.6015900341430342e-01 2.0046662579227596e-02 -6.9115714659990252e-02 + 6 4.5048679008101356e-01 4.3413340917005583e-01 -6.5941453874466938e-01 + 7 -2.6428461219308247e-01 -4.1576175014123407e-01 3.6714823465530227e-01 + 19 -2.6581236077628323e-01 -7.9371904093338908e-01 8.2500579516527617e-01 + 15 -1.4813444747079152e-01 1.0169696968559958e-01 -2.7471996153223474e-02 + 18 7.5295016915104818e-01 1.5809149816866566e+00 -1.4824514969649685e+00 + 20 -4.0051255449368450e-01 -7.3079579168631792e-01 7.7304133246921658e-01 + 9 7.1395916814083055e-02 3.4478312717845389e-01 8.6964816062199482e-03 + 27 -5.8419070814590079e-01 8.8702468484970531e-01 -5.8766083152778048e-01 + 28 4.3685554906781909e-01 -5.0281523869171918e-01 3.5851691948742404e-01 + 29 2.2141953304197154e-01 -4.2425048766517970e-01 2.5409707779459040e-01 + 16 -4.8967391119482112e-01 5.2911039623142442e-01 5.3547659880485132e-01 + 17 2.9812723932656615e-01 -4.4985167945234245e-01 -7.8174248882224007e-01 + 1 -5.0659134735201472e-01 6.3236387720499110e-02 2.0345252443452966e-01 + 5 1.4373116845274278e-01 6.8642461993983911e-02 -4.1989955762468292e-02 + 25 9.7603553958211825e-02 -3.6007435717526981e-01 8.8424329329968132e-02 + 24 1.6352022168879171e-01 1.0183892047128646e+00 -3.9698469668323078e-03 + 26 -2.5590716714283324e-01 -6.1961187323161071e-01 -5.9668619747813442e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 8 2.1750663656487194e-02 -6.6107455077351052e-01 3.9548880137827569e-01 + 10 -7.4182059485212587e-02 1.2527324733431983e-01 -2.4725407133894421e-02 + 11 -1.1001056921295399e-01 1.7379666861481699e-01 -5.4471136224990988e-02 + 12 4.9120166490803241e-01 -4.7880127444963344e-01 1.0426194620204524e-01 + 13 -1.5654516890191889e-01 1.3676941459668512e-01 -2.7143405445616956e-03 + 14 -1.7835613390449398e-01 1.4823639829266139e-01 -1.0191553675942478e-02 + 21 2.7395343037611808e-01 1.8475152829865585e-01 -4.1038545664855325e-01 + 22 -1.5079203769596053e-01 4.2476685081859970e-02 2.3252787953181328e-01 + 23 -1.6542016469874238e-01 -1.4166824286158547e-01 1.8686936060927853e-01 + 2 1.9686628699015246e-01 -2.7647992849950048e-01 -1.1682378818311034e-01 + 3 -3.1740476773441266e-02 -8.3322063654194239e-03 2.0091489428955615e-02 + 4 1.6104327390440290e-01 1.8740359364776422e-02 -7.2842923825303815e-02 + 6 4.4582081692384518e-01 4.2765975667524819e-01 -6.9065804219745330e-01 + 7 -2.6491830033977914e-01 -4.1932904009597805e-01 3.8920400552603091e-01 + 19 -2.7758996866047370e-01 -8.0979184588802866e-01 8.0581380668338276e-01 + 15 -1.4835095835730330e-01 1.0002635335838184e-01 -3.4651819259406573e-02 + 18 7.9580551284357981e-01 1.6330892864380566e+00 -1.4280843950158684e+00 + 20 -4.2643861765962399e-01 -7.5953835084677779e-01 7.4633957576635934e-01 + 9 6.3138767490882930e-02 3.3960523426435407e-01 -9.4174074696582784e-03 + 27 -5.8762776728059196e-01 8.8370142453382972e-01 -5.6114171071033581e-01 + 28 4.3825401901066652e-01 -4.9857983068322731e-01 3.4381309490171008e-01 + 29 2.2363392311408326e-01 -4.2417186056236822e-01 2.3903729339853774e-01 + 16 -4.9694734610951585e-01 5.3366133414660200e-01 5.1699845241431353e-01 + 17 3.0356874629506680e-01 -4.4479707653488454e-01 -7.6330196035019493e-01 + 1 -4.9219502827941797e-01 6.7825997301399585e-02 2.2598593192300406e-01 + 5 1.4169065578272444e-01 6.8087179547243443e-02 -4.6611712521744314e-02 + 25 8.7121200281773725e-02 -3.4920803794872146e-01 8.2914509464838915e-02 + 24 1.7089946521146915e-01 9.9278767048151051e-01 -2.2010464198860334e-03 + 26 -2.5363382942985602e-01 -6.0471629282076445e-01 -6.1123447047639251e-02 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml new file mode 100644 index 0000000000..b7fd389307 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml @@ -0,0 +1,106 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:17:01 202 +epsilon: 2.5e-09 +prerequisites: ! | + atom full + pair lj/long/tip4p/long + kspace pppm/disp/tip4p +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style pppm/disp/tip4p 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.0001 + kspace_modify force/disp/kspace 0.0001 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.0 1.0 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 + qdist 0 + typeO 0 + typeH 0 + typeA 0 + typeB 0 +natoms: 29 +init_vdwl: 584.678828629161 +init_coul: 220.904555359383 +init_stress: ! |2- + 1.4179925195211761e+03 1.6981556744603558e+03 3.8247920684393634e+03 -1.0685170918228118e+03 -2.2301765899070935e+02 7.0678965748916448e+02 +init_forces: ! |2 + 8 2.2222305110238693e+02 -1.9487752700633468e+01 7.5254097083035344e+02 + 10 5.2854814606307582e+02 -6.1591060632865936e+02 -1.9340283001074332e+02 + 11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01 + 12 2.4920394895896656e+01 1.6044676392699603e+01 -1.2382401671433113e+01 + 13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01 + 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01 + 21 1.5194776548800129e+00 3.2143153921535639e+00 -6.7583291835329726e+00 + 22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00 + 23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00 + 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 + 3 -1.4543671241901103e+02 -3.8854695945067755e+02 -1.3922266726728637e+02 + 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 + 6 -8.3044674149872651e+02 9.6003931805622028e+02 1.1483694578770821e+03 + 7 5.8135832982560103e+01 -3.3519692081468338e+02 -1.7141559487742927e+03 + 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 + 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 + 18 3.5331158782202687e-01 4.7617328763116635e+00 -7.8716836330321742e+00 + 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 + 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 + 27 -1.5293490726453276e+00 7.3669413815125129e+00 -2.7247008271304569e+00 + 28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00 + 29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00 + 16 4.6235904936953409e+02 -3.3129457705842327e+02 -1.1872104713756300e+03 + 17 -4.5562413182728102e+02 3.2174923668307054e+02 1.1991778416411325e+03 + 1 1.3731372816557337e+02 3.9920044825011570e+02 1.4671538694341788e+02 + 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 + 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 + 24 -1.0904897075010629e+00 6.8025459126255337e+00 -3.6840156995323978e+00 + 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 +run_vdwl: 102.187617439927 +run_coul: 221.720424765074 +run_stress: ! |2- + 3.9537007303329204e+02 4.7479079500148714e+02 2.6698012101397723e+02 -3.2473597585776167e+02 -9.3384942761443114e+01 1.1447100104656569e+02 +run_forces: ! |2 + 8 -1.6165050443488647e+00 3.2404299920285908e+01 1.0398180354823376e+02 + 10 3.9959103725446859e+01 -6.7059865221527545e+01 -8.8447801019916881e+01 + 11 -1.0802301040519704e+00 1.1219888686922659e+00 -8.4425239083909598e-01 + 12 2.0545860882833722e+01 1.6756479482381845e+01 -1.0147409324055980e+01 + 13 -4.0343330455969148e-02 1.7788266405880243e-01 -2.9853593687112867e-01 + 14 -1.3513516301881492e+00 4.4595931117960741e-01 -2.6265886235689306e-01 + 21 1.4158055116149528e+00 3.1993528717435518e+00 -6.4436711568995015e+00 + 22 4.7559028999812503e+00 1.1887803923337503e+00 5.7934256444219896e+00 + 23 -6.5791549079305200e+00 -3.9974757136688286e+00 1.1725335261948775e+00 + 2 -2.6293144703183913e-01 -1.8753548643416147e+00 -6.6074947858537247e-01 + 3 -2.3593861881763908e+02 9.7836096408249205e+01 8.4489994351284039e+01 + 4 -3.7637777297821978e-01 1.4515276607191555e-01 -2.8559909994276811e-01 + 6 1.0933361993774827e+02 -9.6549038991918223e+01 -1.2841652857663760e+02 + 7 4.9593037630149182e+00 -1.0982205579642329e+01 -4.0074452166868618e+01 + 19 2.3514103726012583e+00 -7.5578833998626027e-01 5.6642934225035066e+00 + 15 3.1593493171776749e-01 -2.5515185257170003e-01 -1.0797890822346494e+00 + 18 -1.6190569737333471e-01 4.5571305629400873e+00 -7.3324180943409925e+00 + 20 -2.8597558889390875e+00 -3.9142551464291921e+00 3.6472609892021990e+00 + 9 1.3998346742450116e+00 -6.8051249752355139e+00 5.7998400672794237e-01 + 27 -1.8379971152919148e+00 7.4879824422634433e+00 -2.6846273295102492e+00 + 28 6.6966631925842313e+00 -2.2313687462622904e+00 4.2842116439060076e+00 + 29 -4.4013616670831492e+00 -5.2116280921308933e+00 -1.6564243017586060e+00 + 16 5.1256291045678950e+01 -6.6172073577661095e+01 1.2070975750781788e+01 + 17 -1.7692839636020238e+01 1.6463220558165300e+01 3.6795741959015899e+01 + 1 3.2379425086895978e+01 8.3517689563100845e+01 3.0446352090697022e+01 + 5 -6.8204121284615105e-01 6.2446577598698583e-01 2.7378990002732057e-01 + 25 5.3901877985316560e+00 -3.4508292364901749e-01 4.2395898753258008e+00 + 24 -1.2475637960118209e+00 7.0413610664082862e+00 -3.7703591728947989e+00 + 26 -4.6303657547045738e+00 -6.8134286288374062e+00 -1.0346807146089518e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml new file mode 100644 index 0000000000..db15172b45 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml @@ -0,0 +1,106 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:21:08 202 +epsilon: 2.5e-09 +prerequisites: ! | + atom full + pair lj/long/tip4p/long + kspace pppm/disp/tip4p +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style pppm/disp/tip4p 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.0001 + kspace_modify force/disp/kspace 0.0001 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.0 1.0 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 + qdist 0 + typeO 0 + typeH 0 + typeA 0 + typeB 0 +natoms: 29 +init_vdwl: 584.67882862916 +init_coul: 220.904588455609 +init_stress: ! |2- + 1.4179925387330748e+03 1.6981556788932241e+03 3.8247920809279226e+03 -1.0685170898537383e+03 -2.2301765039460381e+02 7.0678966108533120e+02 +init_forces: ! |2 + 8 2.2222305042165397e+02 -1.9487752922291406e+01 7.5254097281605482e+02 + 10 5.2854814617874399e+02 -6.1591060593916779e+02 -1.9340283062467611e+02 + 11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01 + 12 2.4920394981517294e+01 1.6044676548611776e+01 -1.2382402495286755e+01 + 13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01 + 14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01 + 21 1.5194774401789839e+00 3.2143154637483429e+00 -6.7583289190549234e+00 + 22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00 + 23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00 + 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 + 3 -1.4543671230424638e+02 -3.8854695956059658e+02 -1.3922266738647178e+02 + 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 + 6 -8.3044674205326976e+02 9.6003931882766062e+02 1.1483694562118126e+03 + 7 5.8135832219856994e+01 -3.3519692083322275e+02 -1.7141559509067840e+03 + 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 + 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 + 18 3.5331218827018079e-01 4.7617328616208834e+00 -7.8716846246070160e+00 + 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 + 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 + 27 -1.5293490559059026e+00 7.3669415939469811e+00 -2.7247010208033435e+00 + 28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00 + 29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00 + 16 4.6235905030734887e+02 -3.3129457814540217e+02 -1.1872104707072201e+03 + 17 -4.5562413202689646e+02 3.2174923705782220e+02 1.1991778415252857e+03 + 1 1.3731372671612297e+02 3.9920044781583840e+02 1.4671538526313219e+02 + 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 + 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 + 24 -1.0904896799891588e+00 6.8025460123065784e+00 -3.6840159472920191e+00 + 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 +run_vdwl: 102.187617325837 +run_coul: 221.720433873612 +run_stress: ! |2- + 3.9537008807927430e+02 4.7479079783754787e+02 2.6698011931409644e+02 -3.2473596605316953e+02 -9.3384940386004359e+01 1.1447100321241678e+02 +run_forces: ! |2 + 8 -1.6165089589931607e+00 3.2404301616275724e+01 1.0398180252599413e+02 + 10 3.9959103601573737e+01 -6.7059864622223373e+01 -8.8447800732150242e+01 + 11 -1.0802303486956002e+00 1.1219895101612727e+00 -8.4425243771992498e-01 + 12 2.0545860746047207e+01 1.6756479522032908e+01 -1.0147410344387314e+01 + 13 -4.0343129707270359e-02 1.7788256679444875e-01 -2.9853580848488936e-01 + 14 -1.3513518061629737e+00 4.4595899010762147e-01 -2.6265870349564091e-01 + 21 1.4158052968167552e+00 3.1993528538516478e+00 -6.4436707823473895e+00 + 22 4.7559005699123933e+00 1.1887790751111731e+00 5.7934240843093878e+00 + 23 -6.5791519811878896e+00 -3.9974747178930974e+00 1.1725341746816922e+00 + 2 -2.6293216475815195e-01 -1.8753555009375060e+00 -6.6074753975944667e-01 + 3 -2.3593861842008559e+02 9.7836095750759299e+01 8.4489994067548551e+01 + 4 -3.7637799729067584e-01 1.4515336611350679e-01 -2.8559897770206877e-01 + 6 1.0933362277520796e+02 -9.6549042020979229e+01 -1.2841653216818807e+02 + 7 4.9593040112509295e+00 -1.0982204913658926e+01 -4.0074448525721451e+01 + 19 2.3514082544931627e+00 -7.5578991291043440e-01 5.6642933510224438e+00 + 15 3.1593465569198853e-01 -2.5515204689442350e-01 -1.0797885058751537e+00 + 18 -1.6190449663117101e-01 4.5571313748689457e+00 -7.3324202605001059e+00 + 20 -2.8597538865620464e+00 -3.9142536536541952e+00 3.6472616657859875e+00 + 9 1.3998366107157638e+00 -6.8051266347613151e+00 5.7998557185848332e-01 + 27 -1.8379975948883631e+00 7.4879823441463662e+00 -2.6846273941474408e+00 + 28 6.6966604837046582e+00 -2.2313696034815500e+00 4.2842103222406953e+00 + 29 -4.4013591593490613e+00 -5.2116276227427880e+00 -1.6564226230763464e+00 + 16 5.1256289681724475e+01 -6.6172072481833084e+01 1.2070980085953906e+01 + 17 -1.7692837983475123e+01 1.6463220648349463e+01 3.6795737062148007e+01 + 1 3.2379423990177479e+01 8.3517689413349984e+01 3.0446351555142353e+01 + 5 -6.8204118897679489e-01 6.2446673273387987e-01 2.7379022652968826e-01 + 25 5.3901857378943996e+00 -3.4508412077691081e-01 4.2395889057461567e+00 + 24 -1.2475638553063702e+00 7.0413612212991312e+00 -3.7703594853638482e+00 + 26 -4.6303634431407437e+00 -6.8134271332085321e+00 -1.0346793100421146e+00 +... From 8f6e454522fcbb908147d94fc4fe13c6b0adde18 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 23:40:28 -0400 Subject: [PATCH 62/79] single functions for CORESHELL styles are not implemented --- src/CORESHELL/pair_born_coul_long_cs.cpp | 1 + src/CORESHELL/pair_coul_long_cs.cpp | 1 + src/CORESHELL/pair_lj_class2_coul_long_cs.cpp | 1 + src/CORESHELL/pair_lj_cut_coul_long_cs.cpp | 1 + 4 files changed, 4 insertions(+) diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp index b56389e180..d50138145a 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.cpp +++ b/src/CORESHELL/pair_born_coul_long_cs.cpp @@ -41,6 +41,7 @@ using namespace LAMMPS_NS; PairBornCoulLongCS::PairBornCoulLongCS(LAMMPS *lmp) : PairBornCoulLong(lmp) { ewaldflag = pppmflag = 1; + single_enable = 0; // TODO: single function does not match compute ftable = NULL; writedata = 1; } diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp index 8280799389..ee03780a02 100644 --- a/src/CORESHELL/pair_coul_long_cs.cpp +++ b/src/CORESHELL/pair_coul_long_cs.cpp @@ -41,6 +41,7 @@ using namespace LAMMPS_NS; PairCoulLongCS::PairCoulLongCS(LAMMPS *lmp) : PairCoulLong(lmp) { ewaldflag = pppmflag = 1; + single_enable = 0; // TODO: single function does not match compute ftable = NULL; qdist = 0.0; } diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp index b99d03799a..75e3f5ed17 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp @@ -38,6 +38,7 @@ PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLo { ewaldflag = pppmflag = 1; respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed + single_enable = 0; // TODO: single function does not match compute writedata = 1; ftable = NULL; } diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp index 12d9088f26..9d60dfdbf6 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp @@ -42,6 +42,7 @@ PairLJCutCoulLongCS::PairLJCutCoulLongCS(LAMMPS *lmp) : PairLJCutCoulLong(lmp) { ewaldflag = pppmflag = 1; respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed + single_enable = 0; // TODO: single function does not match compute writedata = 1; ftable = NULL; qdist = 0.0; From 84ded03e24e41b35a59ab203d7886c71f3aa29f0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 4 Jul 2020 23:43:15 -0400 Subject: [PATCH 63/79] add tests for some core-shell package pair styles --- .../tests/mol-pair-coul_long_cs.yaml | 90 +++++++++++++++++ .../tests/mol-pair-coul_table_cs.yaml | 90 +++++++++++++++++ .../tests/mol-pair-coul_wolf_cs.yaml | 85 ++++++++++++++++ .../mol-pair-lj_class2_coul_long_cs.yaml | 97 ++++++++++++++++++ .../mol-pair-lj_class2_coul_table_cs.yaml | 97 ++++++++++++++++++ .../tests/mol-pair-lj_cut_coul_long_cs.yaml | 98 +++++++++++++++++++ .../tests/mol-pair-lj_cut_coul_table_cs.yaml | 98 +++++++++++++++++++ 7 files changed, 655 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-coul_long_cs.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_table_cs.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml diff --git a/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml new file mode 100644 index 0000000000..260e67ea77 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:30:50 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair coul/long/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: coul/long/cs 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 225.8219568135 +init_stress: ! |- + -2.2776030302342409e+01 -4.2843470334025362e+01 -3.8745929564195862e+01 4.4975575763288642e+00 -6.5239832891079610e+00 9.6798541916917582e+00 +init_forces: ! |2 + 21 1.9010139700156730e+00 4.3700917983085974e+00 -8.9045247624018149e+00 + 22 1.8130437129884927e+00 -5.6895493784341200e-01 5.9170272848607368e+00 + 23 -4.1219105666344991e+00 -3.3952316262870408e+00 3.4829687230600084e+00 + 19 1.9898965577837169e+00 -7.2114439439088152e-01 5.5206074906535889e+00 + 18 3.7308630209004146e-01 4.7998476960848304e+00 -7.8831423825015614e+00 + 20 -2.9125979830733142e+00 -3.9866763610805807e+00 4.1251026214994555e+00 + 28 4.3292998774941402e+00 -4.2323275460559282e+00 3.5451123273065317e+00 + 4 -8.1190679765898111e-02 1.7944365146311845e-02 -2.4141703045128801e-01 + 10 -2.4288121580392044e-01 3.5327661859724091e-01 -2.3534697712154332e-01 + 11 -9.0103407177347317e-01 1.0275250960669116e+00 -5.6390298728093691e-01 + 12 2.8608410677156240e+00 -4.8238710795524847e-01 1.4290733045294830e+00 + 14 -1.0545122874142385e+00 3.5661685020760897e-01 -9.6049752741461325e-02 + 3 1.3693826999444256e-02 -8.3863442243295158e-02 1.5048441151712076e-02 + 6 1.4992666598950439e+00 -3.8833725403276640e+00 -2.5663615093805787e+00 + 7 -8.3229912302396070e-02 8.9143452512045418e-01 3.8205200981727954e+00 + 15 3.5432332302950614e-01 -2.0015570576537003e-01 -1.0109485477375155e+00 + 8 -1.5686386466714819e+00 4.5352737276007025e+00 2.3684530785901039e+00 + 9 1.6257223504955920e+00 -5.8113209079741779e+00 1.4164903376912898e+00 + 16 -7.3545627315699336e-01 -5.1158057431518333e-01 1.9199740776493879e+00 + 17 -2.4213449582517477e+00 6.1695947430657210e+00 -6.6398840698896198e+00 + 5 -5.4055707058054292e-01 6.6377048236663938e-01 -6.9686114176061228e-02 + 13 -7.3696227650188795e-02 -7.8953982149851509e-03 -1.7781264700662164e-01 + 2 -2.4233960930285819e-01 -2.8893811474711772e+00 -1.3219344630919592e+00 + 1 2.7149230614197992e+00 -3.8743371205811661e-01 3.1144613895852513e-01 + 27 -2.0210510791160727e+00 1.0033059153137000e+01 -3.6787222390785823e+00 + 29 -1.9216731797611686e+00 -5.8095974998011188e+00 1.1529822641872207e-01 + 24 -1.5674562368873191e+00 9.1625509493341504e+00 -5.0183358550473818e+00 + 25 3.0520951358585839e+00 -2.9340282851391573e+00 3.4109550071867183e+00 + 26 -2.0376358476395433e+00 -6.4756348181128294e+00 1.0099921801778666e+00 +run_vdwl: 0 +run_coul: 224.909791595302 +run_stress: ! |- + -2.4177602814292069e+01 -4.3228752825592032e+01 -3.8432597525320709e+01 3.8957271613479412e+00 -7.5417472236596073e+00 8.9949599403585125e+00 +run_forces: ! |2 + 21 2.0416794886091147e+00 4.2100965090459708e+00 -9.0267438408601972e+00 + 22 2.1218478911513245e+00 -3.5563073610421903e-01 6.0768302748052614e+00 + 23 -4.5631340939868421e+00 -3.4638965036055742e+00 3.4347765105210448e+00 + 19 2.4118529748326991e+00 -3.6910752315943762e-01 5.7130543603350770e+00 + 18 -1.0336891622024783e-01 4.3012434383628984e+00 -7.6231266860662128e+00 + 20 -2.8494011970062618e+00 -3.8456626213963014e+00 3.6585393754647328e+00 + 28 4.6284423963048207e+00 -4.3315057221698003e+00 3.6242081942246904e+00 + 4 -7.1953310564946832e-02 1.5675914712206078e-02 -2.4547713670936208e-01 + 10 -2.4457485596029208e-01 3.4620222522117688e-01 -2.4227354094872239e-01 + 11 -8.9962085609084486e-01 1.0300989098518474e+00 -5.4674509659548587e-01 + 12 2.8517309657923398e+00 -4.6397498005356264e-01 1.4379840578432590e+00 + 14 -1.0565638126860279e+00 3.6536084059055074e-01 -8.7293264927138903e-02 + 3 1.2440883438640870e-02 -8.6206239949923519e-02 1.3270160992097497e-02 + 6 1.4614323529841164e+00 -3.8541246848405040e+00 -2.4608061329561579e+00 + 7 -4.3960561894726351e-02 8.7400024647297159e-01 3.7021884749324676e+00 + 15 3.6852796428469686e-01 -2.2242575972581050e-01 -1.0312037660015649e+00 + 8 -1.4843979005923720e+00 4.4911176200388567e+00 2.3473494125841738e+00 + 9 1.6148096644287326e+00 -5.8867831951190617e+00 1.5179754686017131e+00 + 16 -7.3889369977643693e-01 -5.2111425813025991e-01 1.9426871642187142e+00 + 17 -2.4555731608117699e+00 6.3034509950719739e+00 -6.7474052127708477e+00 + 5 -5.2622847952600738e-01 6.6333495264194897e-01 -7.3638944753004559e-02 + 13 -8.2902159761750971e-02 -1.8154693098295965e-02 -1.7588960755143909e-01 + 2 -3.1547033848566997e-01 -2.9225831340716777e+00 -1.3102611125750512e+00 + 1 2.7109612254885977e+00 -3.6201808835192451e-01 3.0782343996496409e-01 + 27 -2.2318760687242349e+00 1.0309647811450557e+01 -3.6137215368153903e+00 + 29 -2.0246277637314947e+00 -5.9843044278271638e+00 -3.2160124293355415e-02 + 24 -1.8208924300115101e+00 9.5312229206385819e+00 -5.2831993407682569e+00 + 25 3.5479490574878976e+00 -2.8963008802866534e+00 3.8430963580027671e+00 + 26 -2.2582352589715415e+00 -6.8576589362093694e+00 8.8016209210122176e-01 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml new file mode 100644 index 0000000000..0449da6c04 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:30:50 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair coul/long/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: coul/long/cs 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 225.821984927182 +init_stress: ! |- + -2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00 +init_forces: ! |2 + 21 1.9010139374546140e+00 4.3700918575705749e+00 -8.9045246772155924e+00 + 22 1.8130389893932197e+00 -5.6895717719468109e-01 5.9170251138163241e+00 + 23 -4.1219057163709110e+00 -3.3952294892870643e+00 3.4829706538869281e+00 + 19 1.9898928048136799e+00 -7.2114741041146613e-01 5.5206067212306644e+00 + 18 3.7308648513934378e-01 4.7998475240184755e+00 -7.8831424743877498e+00 + 20 -2.9125943930242175e+00 -3.9866733639959562e+00 4.1251039402757286e+00 + 28 4.3292951667819661e+00 -4.2323289861951165e+00 3.5451101405172691e+00 + 4 -8.1190542927721293e-02 1.7944481364375271e-02 -2.4141697164347317e-01 + 10 -2.4288117742573254e-01 3.5327649733681488e-01 -2.3534738668125518e-01 + 11 -9.0103425397533343e-01 1.0275253991309032e+00 -5.6390304122279067e-01 + 12 2.8608399096895663e+00 -4.8238764233218034e-01 1.4290735701217634e+00 + 14 -1.0545128498854950e+00 3.5661725051377308e-01 -9.6049790201168772e-02 + 3 1.3693912783441474e-02 -8.3863356330130367e-02 1.5048470378482809e-02 + 6 1.4992651614805905e+00 -3.8833698799560543e+00 -2.5663649572287612e+00 + 7 -8.3231516072711939e-02 8.9143397615556630e-01 3.8205169008028514e+00 + 15 3.5432260495583207e-01 -2.0015553606085518e-01 -1.0109480237644504e+00 + 8 -1.5686366631393296e+00 4.5352715642557344e+00 2.3684550349437608e+00 + 9 1.6257233455813296e+00 -5.8113188133700371e+00 1.4164914543751972e+00 + 16 -7.3545473637919756e-01 -5.1158256913565281e-01 1.9199744063496966e+00 + 17 -2.4213440002817790e+00 6.1695917970415932e+00 -6.6398811746989592e+00 + 5 -5.4055674354796213e-01 6.6377107695211957e-01 -6.9685902773611863e-02 + 13 -7.3695793131976245e-02 -7.8950422015042782e-03 -1.7781288928031846e-01 + 2 -2.4233908598163445e-01 -2.8893784044690562e+00 -1.3219339644533672e+00 + 1 2.7149211806923170e+00 -3.8743497802108734e-01 3.1144505549549539e-01 + 27 -2.0210509729162647e+00 1.0033059252683850e+01 -3.6787223209610680e+00 + 29 -1.9216684483031334e+00 -5.8095961666872364e+00 1.1530046700271843e-01 + 24 -1.5674559620210051e+00 9.1625512049747879e+00 -5.0183357005659195e+00 + 25 3.0520911184285584e+00 -2.9340306406410352e+00 3.4109528052289395e+00 + 26 -2.0376317618100521e+00 -6.4756324257094553e+00 1.0099945406526687e+00 +run_vdwl: 0 +run_coul: 224.909818302574 +run_stress: ! |- + -2.4177576349316283e+01 -4.3228733392580892e+01 -3.8432577520012693e+01 3.8957326728955022e+00 -7.5417278054088150e+00 8.9949617227097534e+00 +run_forces: ! |2 + 21 2.0416793090179399e+00 4.2100966874769554e+00 -9.0267434292525550e+00 + 22 2.1218434187009301e+00 -3.5563282842323618e-01 6.0768281458682374e+00 + 23 -4.5631294039057657e+00 -3.4638944653195418e+00 3.4347782049418702e+00 + 19 2.4118491926398073e+00 -3.6911096680866534e-01 5.7130541575361287e+00 + 18 -1.0336885854768851e-01 4.3012430638788466e+00 -7.6231268769287972e+00 + 20 -2.8493976508251588e+00 -3.8456595561733597e+00 3.6585403952094682e+00 + 28 4.6284376021796199e+00 -4.3315071182841525e+00 3.6242058547831020e+00 + 4 -7.1953067060459466e-02 1.5676084697299756e-02 -2.4547711901588759e-01 + 10 -2.4457479177725883e-01 3.4620207224278932e-01 -2.4227397403162149e-01 + 11 -8.9962116524957869e-01 1.0300992114479344e+00 -5.4674523429941102e-01 + 12 2.8517298816064591e+00 -4.6397562834027656e-01 1.4379843084410198e+00 + 14 -1.0565641874187421e+00 3.6536099838575520e-01 -8.7293368371138963e-02 + 3 1.2440966921168584e-02 -8.6206142726935317e-02 1.3270223332551373e-02 + 6 1.4614307359711127e+00 -3.8541223679724341e+00 -2.4608094196624259e+00 + 7 -4.3961773792208635e-02 8.7400059623591153e-01 3.7021849901178454e+00 + 15 3.6852708780886761e-01 -2.2242547713173680e-01 -1.0312034612887613e+00 + 8 -1.4843952836754974e+00 4.4911150894752812e+00 2.3473519271845915e+00 + 9 1.6148105833588493e+00 -5.8867818887848289e+00 1.5179768394453568e+00 + 16 -7.3889282749816854e-01 -5.2111541016751062e-01 1.9426872371346828e+00 + 17 -2.4555720459936921e+00 6.3034489524052004e+00 -6.7474030019115334e+00 + 5 -5.2622814503398063e-01 6.6333558751718114e-01 -7.3638766479759171e-02 + 13 -8.2901706156215435e-02 -1.8154307675481363e-02 -1.7588987813068491e-01 + 2 -3.1546989524848768e-01 -2.9225806870421827e+00 -1.3102607131313959e+00 + 1 2.7109595180212671e+00 -3.6201973358568518e-01 3.0782236692390208e-01 + 27 -2.2318758651787958e+00 1.0309647872525765e+01 -3.6137216473528730e+00 + 29 -2.0246234286839222e+00 -5.9843032307841364e+00 -3.2157586641189964e-02 + 24 -1.8208920817976899e+00 9.5312230970686578e+00 -5.2831989388209184e+00 + 25 3.5479448823917772e+00 -2.8963032231985988e+00 3.8430941119115216e+00 + 26 -2.2582310007744866e+00 -6.8576562809388175e+00 8.8016465248866882e-01 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml new file mode 100644 index 0000000000..7cd5427267 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml @@ -0,0 +1,85 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:30:50 202 +epsilon: 5e-13 +prerequisites: ! | + atom full + pair coul/wolf/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: coul/wolf/cs 0.25 8.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: -115.714526063965 +init_stress: ! |- + -2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01 +init_forces: ! |2 + 21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00 + 22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00 + 23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00 + 19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00 + 18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00 + 20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00 + 28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00 + 4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01 + 10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01 + 11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01 + 12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00 + 14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01 + 3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02 + 6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00 + 7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00 + 15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00 + 8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00 + 9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00 + 16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00 + 17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00 + 5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01 + 13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01 + 2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00 + 1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01 + 27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00 + 29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01 + 24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00 + 25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00 + 26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00 +run_vdwl: 0 +run_coul: -116.71802082193 +run_stress: ! |- + -2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00 +run_forces: ! |2 + 21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00 + 22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00 + 23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00 + 19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00 + 18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00 + 20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00 + 28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00 + 4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01 + 10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01 + 11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01 + 12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00 + 14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01 + 3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02 + 6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00 + 7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00 + 15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00 + 8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00 + 9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00 + 16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00 + 17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00 + 5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01 + 13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01 + 2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00 + 1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01 + 27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00 + 29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01 + 24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00 + 25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00 + 26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml new file mode 100644 index 0000000000..670d36fced --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml @@ -0,0 +1,97 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:30:50 202 +epsilon: 5e-12 +prerequisites: ! | + atom full + pair lj/class2/coul/long/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/class2/coul/long/cs 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 33.5760671322516 +init_coul: 225.8219568135 +init_stress: ! |2- + 5.9211661199733754e+01 4.0166255607400700e+01 1.1428422450031262e+02 -1.8313083049461831e+01 -1.5970106554027541e+00 2.9609283406901994e+01 +init_forces: ! |2 + 21 -1.0013136922928596e+00 1.0112879872570479e+00 5.6452106821672277e-01 + 22 -2.7314927058412235e+00 -1.6700847188936405e+00 -1.2132641431004902e+00 + 23 3.3192606474221202e+00 1.0710563269122413e+00 1.1503818769207037e+00 + 19 1.9902551221789888e+00 -7.2102967959993935e-01 5.5212104514530687e+00 + 18 3.5889644524878850e-01 4.7755569465148442e+00 -7.8622105689614044e+00 + 20 -2.9131464970841270e+00 -3.9872203561738178e+00 4.1251875402674258e+00 + 28 -3.0389983162164067e+00 -1.0653596341201383e+00 -1.4405040256236372e+00 + 4 -8.6150321432342614e-01 2.1648541584055755e-01 -7.9748943697964703e-01 + 10 1.7709036548316874e+01 -2.0756353787798002e+01 -6.3344810268946716e+00 + 11 -1.1210232252828651e+00 4.5868458420578578e-01 -1.4838449561067191e+00 + 12 4.0274756920482941e+00 2.6063355683180169e-02 1.0062811869210224e+00 + 14 -1.3854956341156304e+00 4.2491506334888102e-01 -9.6019876127219916e-01 + 3 -5.1991415817174573e+00 -1.5203289091750104e+01 -5.9044116252986187e+00 + 6 -2.5264579226151376e+01 2.6116860736438724e+01 2.8273839108669119e+01 + 7 1.2314296127540167e+00 -8.6226298913963788e+00 -4.6794394360712118e+01 + 15 3.4468673776077846e-01 6.4898050497435744e-01 -7.1535733090841336e-01 + 8 1.6863326708624335e+00 1.7590668983309199e+00 1.5499612973520499e+01 + 9 4.5421241652143056e+00 -2.6637115084286904e+00 1.4335414849634132e+01 + 16 1.3836279175309800e+01 -1.1205639591429479e+01 -3.4017911053497173e+01 + 17 -1.6294797492954412e+01 1.5780093287587114e+01 3.0498576486128208e+01 + 5 -7.9126914703692164e-01 2.4641722175428182e-01 1.0690020061436336e+00 + 13 7.3593477151817388e-01 -3.2875226824893355e-01 -1.9280623798722160e-01 + 2 5.9773597259356892e+00 2.2287097890085263e+00 -8.6410636485850087e+00 + 1 1.9726758954854766e+00 1.0652532925824104e+01 1.3504249256020776e+01 + 27 -7.3956339548580607e-02 5.6119573772282538e-01 -1.2614534707879488e-02 + 29 3.5044395390014174e+00 4.9935845947163410e-01 1.4320906963269642e+00 + 24 9.6214972835864179e-02 3.7637124287180207e-01 -2.6028447794679860e-01 + 25 -3.2435197434739900e+00 -1.9205339526991172e+00 -1.8821201595723773e+00 + 26 2.5878350941462602e+00 1.2909679967913916e+00 1.5325888479321323e+00 +run_vdwl: 31.2381419059821 +run_coul: 225.413015359955 +run_stress: ! |2- + 5.6896590400211338e+01 3.7173499334623791e+01 9.7159066081383997e+01 -1.6133877216977108e+01 -7.0920330109520702e-01 2.7432392749257392e+01 +run_forces: ! |2 + 21 -1.2055699697911366e+00 8.4549221969877975e-01 8.7129949249208072e-01 + 22 -2.7625549392040325e+00 -1.6281309404052826e+00 -1.3611660445042866e+00 + 23 3.5523263081162351e+00 1.1896192797783363e+00 9.9529928056375150e-01 + 19 2.4111255289537885e+00 -3.9617439888299877e-01 5.7001772823780374e+00 + 18 -1.4169097234769584e-01 4.3050941439650519e+00 -7.5496084664927023e+00 + 20 -2.8437627769973974e+00 -3.8484943583890519e+00 3.6485507332946776e+00 + 28 -3.3090738320141488e+00 -9.4858344694546248e-01 -1.6430368537943576e+00 + 4 -8.2102836546169466e-01 2.0615417982373091e-01 -7.8499951575799864e-01 + 10 1.6897840978745428e+01 -1.9825758197202031e+01 -6.2807989313041137e+00 + 11 -1.1100054440836309e+00 5.2961582575432975e-01 -1.3863088481178798e+00 + 12 4.0138553914885282e+00 1.2103613576104934e-02 9.2258949797255330e-01 + 14 -1.3754926624971942e+00 4.1774647050779157e-01 -8.5891853484866398e-01 + 3 -5.1336172548799937e+00 -1.4242689973069051e+01 -5.5751679487439052e+00 + 6 -2.2730871263899576e+01 2.2808460851952216e+01 2.0636190788282317e+01 + 7 1.1874708636258040e+00 -7.1383197940716157e+00 -3.7141844715665570e+01 + 15 3.3410424028749808e-01 6.3248912722466388e-01 -7.2000185125721705e-01 + 8 4.3219908399699947e-01 2.9468231475212887e+00 1.4430737433643785e+01 + 9 4.3310879108096341e+00 -3.2580653053601236e+00 1.3255810727506868e+01 + 16 1.2178718278311147e+01 -1.0262106917227845e+01 -2.9695117655312050e+01 + 17 -1.4693442481679391e+01 1.4997012209851640e+01 2.6083838109112630e+01 + 5 -7.7390552835051585e-01 2.6338677944515620e-01 1.0379095660600777e+00 + 13 6.9654512587767936e-01 -3.0679610862897866e-01 -1.9611409737421698e-01 + 2 5.3854058046523328e+00 1.8452831155308445e+00 -7.8277784020314387e+00 + 1 2.3348566333130436e+00 1.0142044198151781e+01 1.2410308896131927e+01 + 27 9.8004112784295050e-02 3.1714728299075595e-01 1.6000877477690328e-01 + 29 3.5995454861777372e+00 6.2996761211928543e-01 1.4569251925779336e+00 + 24 5.8789709353680242e-01 -5.8674143230036202e-01 4.7932985747728679e-01 + 25 -4.2330688937209482e+00 -1.8106835808578736e+00 -2.7235211792428893e+00 + 26 3.0931015442504006e+00 2.1641043954489261e+00 1.6554074121764655e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml new file mode 100644 index 0000000000..3d685b7dd4 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml @@ -0,0 +1,97 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:30:50 202 +epsilon: 5e-12 +prerequisites: ! | + atom full + pair lj/class2/coul/long/cs +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/class2/coul/long/cs 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 33.5760671322537 +init_coul: 225.821984927182 +init_stress: ! |2- + 5.9211688629696447e+01 4.0166280880541898e+01 1.1428424401931358e+02 -1.8313080159092728e+01 -1.5969900580111622e+00 2.9609283108833711e+01 +init_forces: ! |2 + 21 -1.0013137248539186e+00 1.0112880465190266e+00 5.6452115340294706e-01 + 22 -2.7314974294364940e+00 -1.6700869582449092e+00 -1.2132663141449032e+00 + 23 3.3192654976857052e+00 1.0710584639122191e+00 1.1503838077476223e+00 + 19 1.9902513692089541e+00 -7.2103269562052419e-01 5.5212096820301451e+00 + 18 3.5889662829809099e-01 4.7755567744484901e+00 -7.8622106608475955e+00 + 20 -2.9131429070350321e+00 -3.9872173590891928e+00 4.1251888590436980e+00 + 28 -3.0390030269285795e+00 -1.0653610742593265e+00 -1.4405062124128989e+00 + 4 -8.6150307748528110e-01 2.1648553205859727e-01 -7.9748937817185817e-01 + 10 1.7709036586690491e+01 -2.0756353909058802e+01 -6.3344814364551230e+00 + 11 -1.1210234074847216e+00 4.5868488726975076e-01 -1.4838450100485934e+00 + 12 4.0274745340259415e+00 2.6062821309100061e-02 1.0062814525109602e+00 + 14 -1.3854961965868833e+00 4.2491546365504651e-01 -9.6019879873191283e-01 + 3 -5.1991414959353373e+00 -1.5203289005835016e+01 -5.9044115960705881e+00 + 6 -2.5264580724564013e+01 2.6116863396808451e+01 2.8273835660819689e+01 + 7 1.2314280089827911e+00 -8.6226304403607514e+00 -4.6794397558084093e+01 + 15 3.4468601968712520e-01 6.4898067467888376e-01 -7.1535680693535542e-01 + 8 1.6863346543947078e+00 1.7590647349855144e+00 1.5499614929876426e+01 + 9 4.5421251603000430e+00 -2.6637094138245394e+00 1.4335415966318056e+01 + 16 1.3836280712089227e+01 -1.1205641586252435e+01 -3.4017910724794326e+01 + 17 -1.6294796534984382e+01 1.5780090341562858e+01 3.0498579381319132e+01 + 5 -7.9126882000440735e-01 2.4641781633959928e-01 1.0690022175461449e+00 + 13 7.3593520603638674e-01 -3.2875191223545214e-01 -1.9280648026091876e-01 + 2 5.9773602492569164e+00 2.2287125320106509e+00 -8.6410631499464188e+00 + 1 1.9726740147580804e+00 1.0652531659861362e+01 1.3504248172557730e+01 + 27 -7.3956233348773326e-02 5.6119583726967459e-01 -1.2614616590367472e-02 + 29 3.5044442704594507e+00 4.9935979258551688e-01 1.4320929369109603e+00 + 24 9.6215247702178708e-02 3.7637149851243928e-01 -2.6028432346533548e-01 + 25 -3.2435237609040151e+00 -1.9205363082009956e+00 -1.8821223615301559e+00 + 26 2.5878391799757514e+00 1.2909703891947659e+00 1.5325912084069340e+00 +run_vdwl: 31.2381416233791 +run_coul: 225.413041476168 +run_stress: ! |2- + 5.6896614628159512e+01 3.7173518202151804e+01 9.7159084598536126e+01 -1.6133871877221807e+01 -7.0918741228314364e-01 2.7432392765883961e+01 +run_forces: ! |2 + 21 -1.2055699966124682e+00 8.4549242144649139e-01 8.7129927772266258e-01 + 22 -2.7625592456967643e+00 -1.6281331152574583e+00 -1.3611678524414454e+00 + 23 3.5523307839865463e+00 1.1896210891994561e+00 9.9530107758402098e-01 + 19 2.4111218767664853e+00 -3.9617762638606974e-01 5.7001762151726556e+00 + 18 -1.4169124860959650e-01 4.3050935024132722e+00 -7.5496080647892247e+00 + 20 -2.8437589726904129e+00 -3.8484910588739081e+00 3.6485515218343094e+00 + 28 -3.3090784653337177e+00 -9.4858504896640816e-01 -1.6430389859433081e+00 + 4 -8.2102815507046889e-01 2.0615440111282279e-01 -7.8499947088694932e-01 + 10 1.6897841095501175e+01 -1.9825758466557129e+01 -6.2807993352147857e+00 + 11 -1.1100056574805355e+00 5.2961608826847029e-01 -1.3863089323843822e+00 + 12 4.0138544801751754e+00 1.2103523549538205e-02 9.2258962969886349e-01 + 14 -1.3754932288349184e+00 4.1774689547713656e-01 -8.5891852677578140e-01 + 3 -5.1336171659346643e+00 -1.4242689938886043e+01 -5.5751679487056318e+00 + 6 -2.2730872146741220e+01 2.2808462882723045e+01 2.0636187691326448e+01 + 7 1.1874695294178468e+00 -7.1383198967138890e+00 -3.7141848371548640e+01 + 15 3.3410360750315582e-01 6.3248923699472948e-01 -7.2000138834856453e-01 + 8 4.3220098704215798e-01 2.9468204353923264e+00 1.4430740167011162e+01 + 9 4.3310884343913729e+00 -3.2580629157945875e+00 1.3255812041445541e+01 + 16 1.2178718931609737e+01 -1.0262107771688425e+01 -2.9695117391038831e+01 + 17 -1.4693441369260942e+01 1.4997009813765155e+01 2.6083840284019065e+01 + 5 -7.7390519446930195e-01 2.6338740279841244e-01 1.0379097944765308e+00 + 13 6.9654558405505884e-01 -3.0679580178778626e-01 -1.9611431186169320e-01 + 2 5.3854063528998513e+00 1.8452859185946684e+00 -7.8277781902932198e+00 + 1 2.3348555411341776e+00 1.0142042562567646e+01 1.2410309216855408e+01 + 27 9.8003978911014089e-02 3.1714750202002984e-01 1.6000864705443718e-01 + 29 3.5995501418915117e+00 6.2996885897472765e-01 1.4569275027501090e+00 + 24 5.8789689042146498e-01 -5.8674116769391371e-01 4.7932935341413768e-01 + 25 -4.2330726332052198e+00 -1.8106861749774830e+00 -2.7235232798402587e+00 + 26 3.0931052642335088e+00 2.1641064482851808e+00 1.6554096297073766e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml new file mode 100644 index 0000000000..e44c3ae2a3 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:30:50 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair lj/cut/coul/long/cs + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/cut/coul/long/cs 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.23722617121 +init_coul: 225.8219568135 +init_stress: ! |2- + 2.1566096883368577e+03 2.1560522976327766e+03 4.6266535442985187e+03 -7.5506788864802854e+02 1.8227410249581407e+01 6.7620047292671313e+02 +init_forces: ! |2 + 21 -6.9665144669852197e+01 -7.7245624584946313e+01 2.1699119464274335e+02 + 22 -1.0627536398257720e+02 -2.6762754386730229e+01 -1.6366210121213274e+02 + 23 1.7552272793970928e+02 1.0442579559738584e+02 -5.2822844008213480e+01 + 19 1.9902149885832001e+00 -7.2138358067299768e-01 5.5223502159188023e+00 + 18 3.5422367221988232e-01 4.7664456735918979e+00 -7.8521418903551856e+00 + 20 -2.9135955913850102e+00 -3.9876972795591668e+00 4.1254717312299736e+00 + 28 -1.7608385545374182e+02 7.3301751536276697e+01 -1.1852451219399934e+02 + 4 -7.9523003502941947e+00 2.1529962276690187e+00 -5.8368702489484967e+00 + 10 5.3094587097305089e+02 -6.1005663184472576e+02 -1.8379407390271172e+02 + 11 -3.2540497983167169e+00 -4.8802389114572753e+00 -1.0222975382885528e+01 + 12 2.0387996265038542e+01 1.0150732406709603e+01 -6.4963664858532129e+00 + 14 -4.4397844165167557e+00 1.0429786624535515e+00 -8.8467688389750787e+00 + 3 -1.3527534361324490e+02 -3.8712699694869161e+02 -1.4567473581938475e+02 + 6 -8.3040738895695506e+02 9.6005828094921776e+02 1.1483437877271833e+03 + 7 5.8120186153554570e+01 -3.3519870169376179e+02 -1.7141420805523358e+03 + 15 1.4977333114462649e-01 8.2844608464876099e+00 2.0022129942293878e+00 + 8 1.4294528781576560e+02 -1.0473948679649233e+02 4.0227439593122267e+02 + 9 8.0782667633044809e+01 7.9461688875509282e+01 3.5173824731978874e+02 + 16 4.6252785844031820e+02 -3.3138888549643650e+02 -1.1873830434774591e+03 + 17 -4.5576456556248422e+02 3.2171257442134981e+02 1.1992024574989593e+03 + 5 -3.0582327972936723e+00 -3.3883805856719702e+00 1.2083017943735594e+01 + 13 8.0249447303751946e+00 -3.2177042251285553e+00 -3.2677664571963699e-01 + 2 1.5804320669386465e+02 1.2736070728701573e+02 -1.8761875805098219e+02 + 1 -2.0618467212541777e+01 2.6955824242324525e+02 3.3303972464336766e+02 + 27 4.9789361752827517e+01 -2.1702162992279213e+02 8.7170431201336527e+01 + 29 1.2668895933351085e+02 1.4371758496011822e+02 3.1331338337280808e+01 + 24 3.5023967400253987e+01 -2.0265342402540912e+02 1.0716473517601423e+02 + 25 -1.4546286558474304e+02 2.0973100984963924e+01 -1.2144545193594621e+02 + 26 1.0987371086668497e+02 1.8142219943048167e+02 1.3660135282892755e+01 +run_vdwl: 146.969929538219 +run_coul: 231.547264708378 +run_stress: ! |2- + 6.0915005812817071e+02 6.3099735259936688e+02 4.5850632798383162e+02 -3.1002780229416248e+02 -2.9989789593280726e+01 1.3053414712792963e+02 +run_forces: ! |2 + 21 -9.8190604496526213e+00 -9.2646576803347855e+00 3.5602737459636401e+01 + 22 -1.7981862049227122e+01 -5.1466130088156756e+00 -2.7099140070738564e+01 + 23 2.7159819088592272e+01 1.5032333629456989e+01 -7.6944586308781631e+00 + 19 2.4124997833840771e+00 -8.7926676388707059e-01 5.4232845317552982e+00 + 18 -6.3726844859522769e-01 4.7973204031635337e+00 -6.5667855687451171e+00 + 20 -2.7248694153143038e+00 -3.8904570058984658e+00 3.4619672230089416e+00 + 28 -2.4164736857777790e+01 9.4962437758555840e+00 -1.5922776145711470e+01 + 4 -8.8799791960752703e+00 3.3241585635154105e+00 -6.4497294227693063e+00 + 10 6.4064118711318343e+01 -7.5531390986309731e+01 -7.5546937595754869e+01 + 11 -7.3191391401304138e+00 -6.8855179514389633e+00 -1.7097024150430183e+01 + 12 1.7332128534369886e+01 1.1587338787527001e+01 -6.6950982284603437e+00 + 14 -4.2029784848341114e+00 8.3858532487319060e-01 -7.1469692881780098e+00 + 3 -2.4626010953940070e+02 1.0353987528938436e+02 8.5144848313417469e+01 + 6 1.1514350991129784e+02 -9.9343275643233497e+01 -1.4128643682471943e+02 + 7 4.4121956417521897e+00 -1.0659283249353107e+01 -4.1672995676673636e+01 + 15 -2.3374757771468560e-01 7.7706239405600224e+00 2.0011108550611731e+00 + 8 -1.9867785591059242e+01 2.2748960676152095e+01 5.6456512758704058e+01 + 9 1.3497118516138364e+01 6.1641755893752510e+00 5.3035388445873195e+01 + 16 5.2778367561845492e+01 -6.8528214293833656e+01 1.3739542340740513e+01 + 17 -1.8300843740178685e+01 1.7606325466806506e+01 3.7169235758254487e+01 + 5 -2.3921300208834291e+00 -1.8640442852709882e+00 1.0409771277454372e+01 + 13 7.3167739546895616e+00 -2.7360226017305367e+00 -4.0451096791732105e-01 + 2 1.9396975672712376e+01 1.2345006413759098e+01 -2.5332936418250078e+01 + 1 1.5318919274287161e+01 7.9282402689767522e+01 6.1573406995103099e+01 + 27 2.2656455991073692e+00 -3.4112800647789015e+01 1.0080921171286972e+01 + 29 2.2535473718625141e+01 2.4637997690668584e+01 5.7705994264820708e+00 + 24 1.1638954275987080e+01 -3.2222667812651558e+01 2.1229973339134027e+01 + 25 -2.9814604043690224e+01 3.4701667034149346e+00 -2.4986496061386624e+01 + 26 1.7326614310426660e+01 2.8422696986266970e+01 2.8029951547009917e+00 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml new file mode 100644 index 0000000000..0ed311594e --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sat Jul 4 23:30:50 202 +epsilon: 5e-13 +prerequisites: ! | + atom full + pair lj/cut/coul/long/cs + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.fourmol +pair_style: lj/cut/coul/long/cs 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.237226171238 +init_coul: 225.821984927182 +init_stress: ! |2- + 2.1566097157669415e+03 2.1560523229060404e+03 4.6266535638176556e+03 -7.5506788575767314e+02 1.8227430846963689e+01 6.7620047262857724e+02 +init_forces: ! |2 + 21 -6.9665144702413272e+01 -7.7245624525684335e+01 2.1699119472792961e+02 + 22 -1.0627536870617244e+02 -2.6762756626081508e+01 -1.6366210338317708e+02 + 23 1.7552273278997288e+02 1.0442579773438581e+02 -5.2822842077386554e+01 + 19 1.9902112356131654e+00 -7.2138659669358218e-01 5.5223494464958822e+00 + 18 3.5422385526918510e-01 4.7664455015255465e+00 -7.8521419822413758e+00 + 20 -2.9135920013359144e+00 -3.9876942824745454e+00 4.1254730500062440e+00 + 28 -1.7608386016445402e+02 7.3301750096137496e+01 -1.1852451438078860e+02 + 4 -7.9523002134561676e+00 2.1529963438869673e+00 -5.8368701901408047e+00 + 10 5.3094587101134687e+02 -6.1005663196599448e+02 -1.8379407431228162e+02 + 11 -3.2540499805185501e+00 -4.8802386083933813e+00 -1.0222975436827451e+01 + 12 2.0387995107074278e+01 1.0150731872384274e+01 -6.4963662203006960e+00 + 14 -4.4397849789880066e+00 1.0429790627597175e+00 -8.8467688764347923e+00 + 3 -1.3527534352749143e+02 -3.8712699686274698e+02 -1.4567473579013750e+02 + 6 -8.3040739045533951e+02 9.6005828360955832e+02 1.1483437842793146e+03 + 7 5.8120184549770144e+01 -3.3519870224271858e+02 -1.7141420837497367e+03 + 15 1.4977261307101383e-01 8.2844610161921555e+00 2.0022135182024345e+00 + 8 1.4294528979930365e+02 -1.0473948895984468e+02 4.0227439788761023e+02 + 9 8.0782668628130523e+01 7.9461690970113438e+01 3.5173824843647265e+02 + 16 4.6252785997712436e+02 -3.3138888749129995e+02 -1.1873830431487147e+03 + 17 -4.5576456460451368e+02 3.2171257147532435e+02 1.1992024603941520e+03 + 5 -3.0582324702615238e+00 -3.3883799910875778e+00 1.2083018155138449e+01 + 13 8.0249451648934063e+00 -3.2177038691150739e+00 -3.2677688799333215e-01 + 2 1.5804320721718588e+02 1.2736071003001784e+02 -1.8761875755234357e+02 + 1 -2.0618469093268669e+01 2.6955824115728359e+02 3.3303972355990447e+02 + 27 4.9789361859027338e+01 -2.1702162982324529e+02 8.7170431119454051e+01 + 29 1.2668896406496889e+02 1.4371758629323210e+02 3.1331340577864808e+01 + 24 3.5023967675120289e+01 -2.0265342376976849e+02 1.0716473533049570e+02 + 25 -1.4546286960217307e+02 2.0973098629462047e+01 -1.2144545413790398e+02 + 26 1.0987371495251448e+02 1.8142220182288500e+02 1.3660137643367555e+01 +run_vdwl: 146.969928706786 +run_coul: 231.547284956704 +run_stress: ! |2- + 6.0915007504981611e+02 6.3099736121260946e+02 4.5850632923628029e+02 -3.1002779221768753e+02 -2.9989774106737205e+01 1.3053414718596068e+02 +run_forces: ! |2 + 21 -9.8190605000754303e+00 -9.2646568135013290e+00 3.5602736550901255e+01 + 22 -1.7981865173915267e+01 -5.1466147266930236e+00 -2.7099140823578551e+01 + 23 2.7159822090428914e+01 1.5032334761247675e+01 -7.6944568355962275e+00 + 19 2.4124962236064058e+00 -8.7926998063031792e-01 5.4232836819417152e+00 + 18 -6.3726798676735386e-01 4.7973202783225739e+00 -6.5667860161419780e+00 + 20 -2.7248660983527304e+00 -3.8904542983056145e+00 3.4619684384082627e+00 + 28 -2.4164739821793603e+01 9.4962422393668877e+00 -1.5922777430204471e+01 + 4 -8.8799793792533528e+00 3.3241589546099952e+00 -6.4497293923710250e+00 + 10 6.4064118708908936e+01 -7.5531391362862877e+01 -7.5546937245829895e+01 + 11 -7.3191394032015262e+00 -6.8855175915282079e+00 -1.7097024291252982e+01 + 12 1.7332128669672841e+01 1.1587337518954648e+01 -6.6950982800562135e+00 + 14 -4.2029789682975176e+00 8.3858577610080898e-01 -7.1469693889093362e+00 + 3 -2.4626010970607831e+02 1.0353987493157926e+02 8.5144848450080104e+01 + 6 1.1514351430345427e+02 -9.9343278439348040e+01 -1.4128644149173567e+02 + 7 4.4121937105623523e+00 -1.0659282055304553e+01 -4.1672994216340925e+01 + 15 -2.3374855723158977e-01 7.7706240764194980e+00 2.0011113886105751e+00 + 8 -1.9867787969993614e+01 2.2748961876933816e+01 5.6456512020200691e+01 + 9 1.3497119413122370e+01 6.1641761607304568e+00 5.3035389461784376e+01 + 16 5.2778366202621179e+01 -6.8528213293826852e+01 1.3739545983764470e+01 + 17 -1.8300841028167838e+01 1.7606322780566334e+01 3.7169233760348867e+01 + 5 -2.3921296326904220e+00 -1.8640436519553909e+00 1.0409771718361517e+01 + 13 7.3167744206112229e+00 -2.7360220869328438e+00 -4.0451120729657158e-01 + 2 1.9396975912642198e+01 1.2345009310312596e+01 -2.5332935479992813e+01 + 1 1.5318917913998423e+01 7.9282401075238297e+01 6.1573406501467240e+01 + 27 2.2656453905895795e+00 -3.4112799325915127e+01 1.0080920666391256e+01 + 29 2.2535476685417503e+01 2.4637997867395594e+01 5.7706011868836118e+00 + 24 1.1638953894622333e+01 -3.2222666358885888e+01 2.1229972504563992e+01 + 25 -2.9814606552965838e+01 3.4701643199475036e+00 -2.4986497429352909e+01 + 26 1.7326617238525905e+01 2.8422698057964208e+01 2.8029972149516653e+00 +... From 4dee43cc2dae50a37cdb62055e1d156169f83ff5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 00:10:47 -0400 Subject: [PATCH 64/79] adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster --- unittest/force-styles/tests/kspace-msm.yaml | 2 +- .../force-styles/tests/kspace-msm_cg.yaml | 2 +- .../force-styles/tests/kspace-pppm_disp.yaml | 124 ++++++++-------- .../tests/kspace-pppm_disp_tip4p.yaml | 124 ++++++++-------- .../tests/mol-pair-lj_long_tip4p_long.yaml | 134 +++++++++--------- .../tests/mol-pair-lj_table_tip4p_table.yaml | 134 +++++++++--------- .../force-styles/tests/mol-pair-nm_cut.yaml | 2 +- .../tests/mol-pair-nm_cut_coul_cut.yaml | 2 +- .../tests/mol-pair-nm_cut_coul_long.yaml | 2 +- .../tests/mol-pair-nm_cut_coul_table.yaml | 2 +- 10 files changed, 264 insertions(+), 264 deletions(-) diff --git a/unittest/force-styles/tests/kspace-msm.yaml b/unittest/force-styles/tests/kspace-msm.yaml index e7ec1246ca..d7a10a138f 100644 --- a/unittest/force-styles/tests/kspace-msm.yaml +++ b/unittest/force-styles/tests/kspace-msm.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 16:24:16 202 -epsilon: 5e-14 +epsilon: 5e-11 prerequisites: ! | atom full pair coul/msm diff --git a/unittest/force-styles/tests/kspace-msm_cg.yaml b/unittest/force-styles/tests/kspace-msm_cg.yaml index c2c9d1f278..ecdef5fe92 100644 --- a/unittest/force-styles/tests/kspace-msm_cg.yaml +++ b/unittest/force-styles/tests/kspace-msm_cg.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 16:31:50 202 -epsilon: 5e-14 +epsilon: 5e-11 prerequisites: ! | atom full pair coul/msm diff --git a/unittest/force-styles/tests/kspace-pppm_disp.yaml b/unittest/force-styles/tests/kspace-pppm_disp.yaml index 2503fbdb93..1f3983e696 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 22:42:46 202 +date_generated: Sun Jul 5 00:09:10 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -9,10 +9,10 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! | pair_modify compute no - kspace_style pppm/disp 1.0e-6 + kspace_style pppm/disp 1.0e-5 kspace_modify gewald 0.3 - kspace_modify force/disp/real 0.0001 - kspace_modify force/disp/kspace 0.0001 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 input_file: in.fourmol pair_style: lj/long/coul/long long long 8.0 pair_coeff: ! | @@ -32,67 +32,67 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 - 21 5.1856078985868748e-01 5.4286369900383946e-01 -1.1629548448112217e+00 - 22 -2.9453203186310561e-01 -1.2298517581800579e-01 5.8298446327656417e-01 - 23 -2.8798525508617628e-01 -2.9277384310982069e-01 5.5631883230473311e-01 - 19 -2.5943625055063552e-01 -7.7424664817058075e-01 7.7105598825784205e-01 - 18 7.3073447842843697e-01 1.5456517706476165e+00 -1.3881786189152425e+00 - 20 -3.9409193306020063e-01 -7.0311103081800397e-01 7.3171724735825838e-01 - 28 5.7118802318719697e-01 -9.1790362144713655e-01 5.4063664762362018e-01 - 4 1.6298334392186001e-01 2.8852998121155785e-02 -7.8001870192804301e-02 - 10 -5.1688860412299732e-02 1.1069131972556998e-01 -1.4422029760641018e-02 - 11 -8.4689879014877567e-02 1.5099315128201385e-01 -3.9231342171032482e-02 - 12 4.5754413592856324e-01 -4.2644798732419203e-01 3.4587713272776099e-02 - 14 -1.7231427635439311e-01 1.3653099051440773e-01 1.0392517900382616e-02 - 3 -3.4442019204993776e-02 -9.3084265705559201e-03 1.9948062593918476e-02 - 6 5.6503043750681547e-01 4.1669523695312694e-01 -6.7638762789940177e-01 - 7 -3.4224573609225761e-01 -3.9969025648193807e-01 3.9331747574353598e-01 - 15 -1.3787738525453136e-01 8.5569383313900890e-02 -1.4365596088639342e-02 - 8 -1.4133104817558173e-01 -6.1685379025178266e-01 3.3931746247275690e-01 - 9 1.8219762842629447e-01 3.2009822438506108e-01 5.0881307415430344e-02 - 16 -3.4322564049767529e-01 4.3371634002719467e-01 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-8.6783221211897554e-01 1.6459489485709438e+00 -8.8842216441923438e-01 - 29 4.1454387039291690e-01 -8.0467652852066884e-01 4.1582695642803946e-01 - 24 7.7134065972372615e-02 1.6939505189398492e+00 -2.6162012559650094e-01 - 25 1.1769649020691619e-01 -6.8190526715829103e-01 2.1287906705716717e-01 - 26 -2.2425351293012197e-01 -9.4806947947244569e-01 6.5072664743451220e-02 + 21 5.2439318431794901e-01 4.5758179105996821e-01 -1.1098871964890038e+00 + 22 -2.9332904543762889e-01 -8.1446412559311329e-02 5.6013209397435304e-01 + 23 -2.9000480847347709e-01 -2.5791564110890142e-01 5.3037312577967721e-01 + 19 -2.7160526226436044e-01 -7.9291227879602744e-01 7.5520266547779380e-01 + 18 7.7534672311898500e-01 1.6045224553408504e+00 -1.3415940542350133e+00 + 20 -4.2067073613405370e-01 -7.3547251103165223e-01 7.0791040003582584e-01 + 28 5.7664851204580958e-01 -9.1249956089130624e-01 5.1469955262993239e-01 + 4 1.6438373502530673e-01 2.7441940405301728e-02 -8.1615371503183043e-02 + 10 -5.3469024054543533e-02 1.1184167603917412e-01 -1.8654878979966774e-02 + 11 -8.6660209019355158e-02 1.5477006526467960e-01 -4.3091545463425848e-02 + 12 4.6355464176780525e-01 -4.2682045206782754e-01 5.3496974696444100e-02 + 14 -1.7352387660876287e-01 1.3778155898528849e-01 5.6139016025480220e-03 + 3 -3.4234048104384109e-02 -9.1015874713007115e-03 2.1083404416076593e-02 + 6 5.5941228676199550e-01 4.1221869441491599e-01 -7.0564176413559809e-01 + 7 -3.4274893263470141e-01 -4.0528059127777771e-01 4.1318096483327083e-01 + 15 -1.3840333408815653e-01 8.4271099031796401e-02 -2.1720799488299507e-02 + 8 -1.2777293454084512e-01 -6.1501767174147171e-01 3.7303556413311678e-01 + 9 1.7136277006404335e-01 3.1598035915671635e-01 2.7526713981471197e-02 + 16 -3.5551213024667144e-01 4.4037756147175211e-01 5.0887664928278642e-01 + 17 1.4432977109510656e-01 -4.0683056537227558e-01 -7.6285063946774656e-01 + 5 1.5842516917697222e-01 7.5103990528937709e-02 -4.3424984281193339e-02 + 13 -1.5789989329551127e-01 1.1687908739432996e-01 2.0961753133582117e-02 + 2 2.0269474561523379e-01 -2.8606588239794223e-01 -1.4735225596996018e-01 + 1 -5.1093461453486033e-01 8.4815022085316230e-02 2.4050143047391598e-01 + 27 -8.7191819163696527e-01 1.6494367603842153e+00 -8.8912982282239583e-01 + 29 4.1699889708595378e-01 -8.0699636408609254e-01 4.1625136991022682e-01 + 24 8.1033095859629783e-02 1.6944167823938030e+00 -2.6303506597244464e-01 + 25 1.1553491354529748e-01 -6.8206587058617352e-01 2.1364870509113246e-01 + 26 -2.2543140440581158e-01 -9.4901345456898545e-01 6.5503109356079225e-02 ... diff --git a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml index 120920ac03..d95dba330c 100644 --- a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml +++ b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 23:19:30 202 +date_generated: Sun Jul 5 00:09:10 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -11,10 +11,10 @@ pre_commands: ! | variable newton_pair index on post_commands: ! | pair_modify compute no - kspace_style pppm/disp/tip4p 1.0e-6 + kspace_style pppm/disp/tip4p 1.0e-5 kspace_modify gewald 0.3 - kspace_modify force/disp/real 0.0001 - kspace_modify force/disp/kspace 0.0001 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 input_file: in.fourmol pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 pair_coeff: ! | @@ -38,67 +38,67 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 - 8 1.1921052013281253e-02 -6.6503918209860868e-01 3.6457469704491330e-01 - 10 -7.2960414935349924e-02 1.2459882585028222e-01 -2.0557716993348275e-02 - 11 -1.0864385081414353e-01 1.7076026016027895e-01 -5.0747096219289432e-02 - 12 4.8652542500940305e-01 -4.7999566181949144e-01 8.6577016567695966e-02 - 13 -1.5505219521063229e-01 1.3668728897159849e-01 2.3620779223336975e-03 - 14 -1.7702961022981278e-01 1.4726459133164208e-01 -5.8241115299402652e-03 - 21 2.7191955125138284e-01 2.3592012454531233e-01 -4.3880351254293687e-01 - 22 -1.5281287460953580e-01 1.7047539527384716e-02 2.4501695449451757e-01 - 23 -1.6433850813920003e-01 -1.6112835802816025e-01 2.0054716492755312e-01 - 2 2.1133683985122498e-01 -2.6863101648511045e-01 -1.0257536116283593e-01 - 3 -3.2007450413756362e-02 -8.5824787865343768e-03 1.9056083093946449e-02 - 4 1.6015900341430342e-01 2.0046662579227596e-02 -6.9115714659990252e-02 - 6 4.5048679008101356e-01 4.3413340917005583e-01 -6.5941453874466938e-01 - 7 -2.6428461219308247e-01 -4.1576175014123407e-01 3.6714823465530227e-01 - 19 -2.6581236077628323e-01 -7.9371904093338908e-01 8.2500579516527617e-01 - 15 -1.4813444747079152e-01 1.0169696968559958e-01 -2.7471996153223474e-02 - 18 7.5295016915104818e-01 1.5809149816866566e+00 -1.4824514969649685e+00 - 20 -4.0051255449368450e-01 -7.3079579168631792e-01 7.7304133246921658e-01 - 9 7.1395916814083055e-02 3.4478312717845389e-01 8.6964816062199482e-03 - 27 -5.8419070814590079e-01 8.8702468484970531e-01 -5.8766083152778048e-01 - 28 4.3685554906781909e-01 -5.0281523869171918e-01 3.5851691948742404e-01 - 29 2.2141953304197154e-01 -4.2425048766517970e-01 2.5409707779459040e-01 - 16 -4.8967391119482112e-01 5.2911039623142442e-01 5.3547659880485132e-01 - 17 2.9812723932656615e-01 -4.4985167945234245e-01 -7.8174248882224007e-01 - 1 -5.0659134735201472e-01 6.3236387720499110e-02 2.0345252443452966e-01 - 5 1.4373116845274278e-01 6.8642461993983911e-02 -4.1989955762468292e-02 - 25 9.7603553958211825e-02 -3.6007435717526981e-01 8.8424329329968132e-02 - 24 1.6352022168879171e-01 1.0183892047128646e+00 -3.9698469668323078e-03 - 26 -2.5590716714283324e-01 -6.1961187323161071e-01 -5.9668619747813442e-02 + 8 1.2955046496377255e-02 -6.6644318339745523e-01 3.6413943747418454e-01 + 10 -7.3015796048187712e-02 1.2480718880280404e-01 -2.0172970891751900e-02 + 11 -1.0863356587492712e-01 1.7097987412308799e-01 -5.0582903747712245e-02 + 12 4.8721176011348438e-01 -4.8041925657365342e-01 8.5681372934886105e-02 + 13 -1.5527402383934685e-01 1.3675962624595742e-01 2.5197322712719769e-03 + 14 -1.7692340864858530e-01 1.4738698088720562e-01 -5.9019771622772525e-03 + 21 2.7454045646002662e-01 2.3702010013833144e-01 -4.3872831501817877e-01 + 22 -1.5462653096694848e-01 1.6426358109309678e-02 2.4545871232911606e-01 + 23 -1.6487778785880655e-01 -1.6162636412695031e-01 2.0032606387423446e-01 + 2 2.1108632023333343e-01 -2.6901670462564520e-01 -1.0219854956792890e-01 + 3 -3.2085619077619629e-02 -8.5681369120191846e-03 1.9107147082695227e-02 + 4 1.6046739935898205e-01 1.9921909138252911e-02 -6.9077292077883864e-02 + 6 4.5108296364026562e-01 4.3544047459367274e-01 -6.5649868172247394e-01 + 7 -2.6454684885386442e-01 -4.1792035636128017e-01 3.6600344459045747e-01 + 19 -2.6634782620684344e-01 -7.9463098796675102e-01 8.2414723148849389e-01 + 15 -1.4842313193417747e-01 1.0174297897336357e-01 -2.7004743294477676e-02 + 18 7.5382626629171579e-01 1.5841852871626172e+00 -1.4828198597719542e+00 + 20 -4.0055894042256035e-01 -7.3228738017286865e-01 7.7202647028843197e-01 + 9 7.0863775649565766e-02 3.4518217463760981e-01 7.0803012542115136e-03 + 27 -5.8719851295758663e-01 8.8958963685605452e-01 -5.8809833244399468e-01 + 28 4.3733312341988884e-01 -5.0358296781125411e-01 3.5881031592387541e-01 + 29 2.2341867275925006e-01 -4.2588540611742609e-01 2.5444124758312692e-01 + 16 -4.9012763161915968e-01 5.2940273337397337e-01 5.3300042490327859e-01 + 17 2.9846543084066207e-01 -4.4974114769898949e-01 -7.7920864949751512e-01 + 1 -5.0859396563260495e-01 6.4569962692111751e-02 2.0536438319367664e-01 + 5 1.4418951508537778e-01 6.8595375215312185e-02 -4.2312434196436877e-02 + 25 9.5803452863627334e-02 -3.6014737758988280e-01 8.8669658849959268e-02 + 24 1.6665548817064685e-01 1.0184912063236231e+00 -4.5868189178091571e-03 + 26 -2.5666608144198566e-01 -6.2023259791911145e-01 -5.9584415731505476e-02 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 - 8 2.1750663656487194e-02 -6.6107455077351052e-01 3.9548880137827569e-01 - 10 -7.4182059485212587e-02 1.2527324733431983e-01 -2.4725407133894421e-02 - 11 -1.1001056921295399e-01 1.7379666861481699e-01 -5.4471136224990988e-02 - 12 4.9120166490803241e-01 -4.7880127444963344e-01 1.0426194620204524e-01 - 13 -1.5654516890191889e-01 1.3676941459668512e-01 -2.7143405445616956e-03 - 14 -1.7835613390449398e-01 1.4823639829266139e-01 -1.0191553675942478e-02 - 21 2.7395343037611808e-01 1.8475152829865585e-01 -4.1038545664855325e-01 - 22 -1.5079203769596053e-01 4.2476685081859970e-02 2.3252787953181328e-01 - 23 -1.6542016469874238e-01 -1.4166824286158547e-01 1.8686936060927853e-01 - 2 1.9686628699015246e-01 -2.7647992849950048e-01 -1.1682378818311034e-01 - 3 -3.1740476773441266e-02 -8.3322063654194239e-03 2.0091489428955615e-02 - 4 1.6104327390440290e-01 1.8740359364776422e-02 -7.2842923825303815e-02 - 6 4.4582081692384518e-01 4.2765975667524819e-01 -6.9065804219745330e-01 - 7 -2.6491830033977914e-01 -4.1932904009597805e-01 3.8920400552603091e-01 - 19 -2.7758996866047370e-01 -8.0979184588802866e-01 8.0581380668338276e-01 - 15 -1.4835095835730330e-01 1.0002635335838184e-01 -3.4651819259406573e-02 - 18 7.9580551284357981e-01 1.6330892864380566e+00 -1.4280843950158684e+00 - 20 -4.2643861765962399e-01 -7.5953835084677779e-01 7.4633957576635934e-01 - 9 6.3138767490882930e-02 3.3960523426435407e-01 -9.4174074696582784e-03 - 27 -5.8762776728059196e-01 8.8370142453382972e-01 -5.6114171071033581e-01 - 28 4.3825401901066652e-01 -4.9857983068322731e-01 3.4381309490171008e-01 - 29 2.2363392311408326e-01 -4.2417186056236822e-01 2.3903729339853774e-01 - 16 -4.9694734610951585e-01 5.3366133414660200e-01 5.1699845241431353e-01 - 17 3.0356874629506680e-01 -4.4479707653488454e-01 -7.6330196035019493e-01 - 1 -4.9219502827941797e-01 6.7825997301399585e-02 2.2598593192300406e-01 - 5 1.4169065578272444e-01 6.8087179547243443e-02 -4.6611712521744314e-02 - 25 8.7121200281773725e-02 -3.4920803794872146e-01 8.2914509464838915e-02 - 24 1.7089946521146915e-01 9.9278767048151051e-01 -2.2010464198860334e-03 - 26 -2.5363382942985602e-01 -6.0471629282076445e-01 -6.1123447047639251e-02 + 8 2.2755127418193653e-02 -6.6244111341856127e-01 3.9507477142358688e-01 + 10 -7.4235803547032575e-02 1.2547813301106966e-01 -2.4340676994152308e-02 + 11 -1.0999589290511480e-01 1.7400899022219574e-01 -5.4305967639893017e-02 + 12 4.9188838997932643e-01 -4.7920999533252512e-01 1.0335757604839602e-01 + 13 -1.5676903750934484e-01 1.3683867198176497e-01 -2.5546974252071853e-03 + 14 -1.7824234455718760e-01 1.4834823301136213e-01 -1.0253769467197785e-02 + 21 2.7663066392490238e-01 1.8585830147489826e-01 -4.1028671092043179e-01 + 22 -1.5264342399799424e-01 4.1845204862800980e-02 2.3292791231181875e-01 + 23 -1.6598780624718848e-01 -1.4216125377787728e-01 1.8665118852067983e-01 + 2 1.9660742361202777e-01 -2.7683464562350224e-01 -1.1648273172789925e-01 + 3 -3.1817888397655536e-02 -8.3177125596614540e-03 2.0143346803180754e-02 + 4 1.6135377083312785e-01 1.8615530314431486e-02 -7.2800289973365351e-02 + 6 4.4643064775342434e-01 4.2893505076831501e-01 -6.8775741743265817e-01 + 7 -2.6518427143059620e-01 -4.2146565969330779e-01 3.8803571987575602e-01 + 19 -2.7815547522757156e-01 -8.1074285404842006e-01 8.0492927378732271e-01 + 15 -1.4863974813164649e-01 1.0007625522926017e-01 -3.4183752770552092e-02 + 18 7.9666865236720674e-01 1.6364425505208600e+00 -1.4284227528504356e+00 + 20 -4.2645428445362227e-01 -7.6107435172402116e-01 7.4532895028012258e-01 + 9 6.2628418722024098e-02 3.3997742016022942e-01 -1.1045993521066942e-02 + 27 -5.9057691296948023e-01 8.8625213081514520e-01 -5.6159426164937343e-01 + 28 4.3869841496745338e-01 -4.9934397596427460e-01 3.4410895587468782e-01 + 29 2.2561766442917230e-01 -4.2579408730022239e-01 2.3941365119325766e-01 + 16 -4.9738250421898594e-01 5.3394436910964360e-01 5.1450377999736829e-01 + 17 3.0388696425163175e-01 -4.4468807844456060e-01 -7.6073416443984676e-01 + 1 -4.9416817512867767e-01 6.9132051029705432e-02 2.2792064131167419e-01 + 5 1.4214216789460674e-01 6.8039654886113798e-02 -4.6938009063112185e-02 + 25 8.5371877617922767e-02 -3.4926154571278067e-01 8.3162407279370673e-02 + 24 1.7395938705450828e-01 9.9287243622129417e-01 -2.8130582480524373e-03 + 26 -2.5438600210343015e-01 -6.0532971001937597e-01 -6.1043920583978596e-02 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml index b7fd389307..021840b0c7 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 23:17:01 202 +date_generated: Sun Jul 5 00:06:00 202 epsilon: 2.5e-09 prerequisites: ! | atom full @@ -12,10 +12,10 @@ pre_commands: ! | post_commands: ! | pair_modify mix arithmetic pair_modify table 0 - kspace_style pppm/disp/tip4p 1.0e-6 + kspace_style pppm/disp/tip4p 1.0e-5 kspace_modify gewald 0.3 - kspace_modify force/disp/real 0.0001 - kspace_modify force/disp/kspace 0.0001 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 kspace_modify compute no input_file: in.fourmol pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 @@ -35,72 +35,72 @@ extract: ! | typeA 0 typeB 0 natoms: 29 -init_vdwl: 584.678828629161 +init_vdwl: 584.670359070893 init_coul: 220.904555359383 init_stress: ! |2- - 1.4179925195211761e+03 1.6981556744603558e+03 3.8247920684393634e+03 -1.0685170918228118e+03 -2.2301765899070935e+02 7.0678965748916448e+02 + 1.4179907518567813e+03 1.6981521081440753e+03 3.8247897795492727e+03 -1.0685165979600738e+03 -2.2301723603317927e+02 7.0678975460957838e+02 init_forces: ! |2 - 8 2.2222305110238693e+02 -1.9487752700633468e+01 7.5254097083035344e+02 - 10 5.2854814606307582e+02 -6.1591060632865936e+02 -1.9340283001074332e+02 - 11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01 - 12 2.4920394895896656e+01 1.6044676392699603e+01 -1.2382401671433113e+01 - 13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01 - 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01 - 21 1.5194776548800129e+00 3.2143153921535639e+00 -6.7583291835329726e+00 - 22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00 - 23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00 - 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 - 3 -1.4543671241901103e+02 -3.8854695945067755e+02 -1.3922266726728637e+02 - 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 - 6 -8.3044674149872651e+02 9.6003931805622028e+02 1.1483694578770821e+03 - 7 5.8135832982560103e+01 -3.3519692081468338e+02 -1.7141559487742927e+03 - 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 - 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 - 18 3.5331158782202687e-01 4.7617328763116635e+00 -7.8716836330321742e+00 - 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 - 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 - 27 -1.5293490726453276e+00 7.3669413815125129e+00 -2.7247008271304569e+00 - 28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00 - 29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00 - 16 4.6235904936953409e+02 -3.3129457705842327e+02 -1.1872104713756300e+03 - 17 -4.5562413182728102e+02 3.2174923668307054e+02 1.1991778416411325e+03 - 1 1.3731372816557337e+02 3.9920044825011570e+02 1.4671538694341788e+02 - 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 - 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 - 24 -1.0904897075010629e+00 6.8025459126255337e+00 -3.6840156995323978e+00 - 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 -run_vdwl: 102.187617439927 -run_coul: 221.720424765074 + 8 2.2222306113041901e+02 -1.9487724475012424e+01 7.5254097093507562e+02 + 10 5.2854811448198768e+02 -6.1591055679501983e+02 -1.9340281827813200e+02 + 11 -9.3766462457826860e-01 1.0563563299185061e+00 -5.5775022539970653e-01 + 12 2.4920320953166684e+01 1.6044685842922153e+01 -1.2382365264982793e+01 + 13 -7.5720425159299540e-02 3.8772041103399039e-02 -1.8346431648817563e-01 + 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848765e-01 + 21 1.5193591883077162e+00 3.2144199030879390e+00 -6.7582252414360386e+00 + 22 4.4657588078956723e+00 1.0585032152255669e+00 5.8268290139589896e+00 + 23 -6.2938601634201117e+00 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-5.1735155675050004e+00 -1.4886429234413510e+00 + 16 4.6235899435670046e+02 -3.3129450503702839e+02 -1.1872104992473000e+03 + 17 -4.5562419635435378e+02 3.2174933490465639e+02 1.1991777262209341e+03 + 1 1.3731384454971251e+02 3.9920027816333516e+02 1.4671535385944730e+02 + 5 -5.4637120859630939e-01 6.5600989679059563e-01 -6.8980117595427409e-02 + 25 4.9746167445264309e+00 -5.2361422570157634e-01 3.9262159421100917e+00 + 24 -1.0905447870604819e+00 6.8024490469623959e+00 -3.6841666676664242e+00 + 26 -4.3769290854852061e+00 -6.4816134554785405e+00 -8.1534775153571104e-01 +run_vdwl: 102.179199415441 +run_coul: 221.720424574749 run_stress: ! |2- - 3.9537007303329204e+02 4.7479079500148714e+02 2.6698012101397723e+02 -3.2473597585776167e+02 -9.3384942761443114e+01 1.1447100104656569e+02 + 3.9536835059836943e+02 4.7478727611832170e+02 2.6697772213138046e+02 -3.2473551759563617e+02 -9.3384517251004695e+01 1.1447113389415058e+02 run_forces: ! |2 - 8 -1.6165050443488647e+00 3.2404299920285908e+01 1.0398180354823376e+02 - 10 3.9959103725446859e+01 -6.7059865221527545e+01 -8.8447801019916881e+01 - 11 -1.0802301040519704e+00 1.1219888686922659e+00 -8.4425239083909598e-01 - 12 2.0545860882833722e+01 1.6756479482381845e+01 -1.0147409324055980e+01 - 13 -4.0343330455969148e-02 1.7788266405880243e-01 -2.9853593687112867e-01 - 14 -1.3513516301881492e+00 4.4595931117960741e-01 -2.6265886235689306e-01 - 21 1.4158055116149528e+00 3.1993528717435518e+00 -6.4436711568995015e+00 - 22 4.7559028999812503e+00 1.1887803923337503e+00 5.7934256444219896e+00 - 23 -6.5791549079305200e+00 -3.9974757136688286e+00 1.1725335261948775e+00 - 2 -2.6293144703183913e-01 -1.8753548643416147e+00 -6.6074947858537247e-01 - 3 -2.3593861881763908e+02 9.7836096408249205e+01 8.4489994351284039e+01 - 4 -3.7637777297821978e-01 1.4515276607191555e-01 -2.8559909994276811e-01 - 6 1.0933361993774827e+02 -9.6549038991918223e+01 -1.2841652857663760e+02 - 7 4.9593037630149182e+00 -1.0982205579642329e+01 -4.0074452166868618e+01 - 19 2.3514103726012583e+00 -7.5578833998626027e-01 5.6642934225035066e+00 - 15 3.1593493171776749e-01 -2.5515185257170003e-01 -1.0797890822346494e+00 - 18 -1.6190569737333471e-01 4.5571305629400873e+00 -7.3324180943409925e+00 - 20 -2.8597558889390875e+00 -3.9142551464291921e+00 3.6472609892021990e+00 - 9 1.3998346742450116e+00 -6.8051249752355139e+00 5.7998400672794237e-01 - 27 -1.8379971152919148e+00 7.4879824422634433e+00 -2.6846273295102492e+00 - 28 6.6966631925842313e+00 -2.2313687462622904e+00 4.2842116439060076e+00 - 29 -4.4013616670831492e+00 -5.2116280921308933e+00 -1.6564243017586060e+00 - 16 5.1256291045678950e+01 -6.6172073577661095e+01 1.2070975750781788e+01 - 17 -1.7692839636020238e+01 1.6463220558165300e+01 3.6795741959015899e+01 - 1 3.2379425086895978e+01 8.3517689563100845e+01 3.0446352090697022e+01 - 5 -6.8204121284615105e-01 6.2446577598698583e-01 2.7378990002732057e-01 - 25 5.3901877985316560e+00 -3.4508292364901749e-01 4.2395898753258008e+00 - 24 -1.2475637960118209e+00 7.0413610664082862e+00 -3.7703591728947989e+00 - 26 -4.6303657547045738e+00 -6.8134286288374062e+00 -1.0346807146089518e+00 + 8 -1.6164964517423059e+00 3.2404329611838214e+01 1.0398180359347700e+02 + 10 3.9959069894677036e+01 -6.7059817009427718e+01 -8.8447797754483844e+01 + 11 -1.0802301092614446e+00 1.1219889054918017e+00 -8.4425239848885369e-01 + 12 2.0545790084555343e+01 1.6756491338556916e+01 -1.0147374279852471e+01 + 13 -4.0343318322653005e-02 1.7788264857546240e-01 -2.9853594387645810e-01 + 14 -1.3513516832918886e+00 4.4595934974453966e-01 -2.6265884057965938e-01 + 21 1.4156881924177476e+00 3.1994561223696709e+00 -6.4435678803173788e+00 + 22 4.7559025715875789e+00 1.1887804903696877e+00 5.7934257065424370e+00 + 23 -6.5791547155255508e+00 -3.9974753505492355e+00 1.1725336618552513e+00 + 2 -2.6293125777813325e-01 -1.8753551403615418e+00 -6.6074952829379185e-01 + 3 -2.3593858206223834e+02 9.7836074500199459e+01 8.4490012732579075e+01 + 4 -3.7637774005430230e-01 1.4515275632134333e-01 -2.8559909908376407e-01 + 6 1.0933369738542123e+02 -9.6549081355773339e+01 -1.2841652861671272e+02 + 7 4.9593741374539100e+00 -1.0982205074490279e+01 -4.0074332344657819e+01 + 19 2.3514102703359585e+00 -7.5578860697558825e-01 5.6642936542150046e+00 + 15 3.1593486994562436e-01 -2.5515183581051815e-01 -1.0797891016742798e+00 + 18 -1.6194704208386543e-01 4.5570016549279959e+00 -7.3322968877636390e+00 + 20 -2.8597552716536701e+00 -3.9142546509175795e+00 3.6472607846262282e+00 + 9 1.3998347270020068e+00 -6.8051250475180805e+00 5.7998401767504948e-01 + 27 -1.8378767955039572e+00 7.4880775187281836e+00 -2.6847264287897370e+00 + 28 6.6966633084764275e+00 -2.2313684819595627e+00 4.2842114179050474e+00 + 29 -4.4013620295570117e+00 -5.2116284612748709e+00 -1.6564246236923332e+00 + 16 5.1256241085467948e+01 -6.6172009357322096e+01 1.2070958681248621e+01 + 17 -1.7692901792987357e+01 1.6463316638296639e+01 3.6795624043957730e+01 + 1 3.2379543694095098e+01 8.3517533474668468e+01 3.0446324765540290e+01 + 5 -6.8204117349047289e-01 6.2446579392733426e-01 2.7378988196032050e-01 + 25 5.3901883666295758e+00 -3.4508321075480375e-01 4.2395901512378664e+00 + 24 -1.2476217160082399e+00 7.0412608813835584e+00 -3.7704984785654676e+00 + 26 -4.6303654285662148e+00 -6.8134281022640719e+00 -1.0346808859877121e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml index db15172b45..e278049d37 100644 --- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Jun 2020 -date_generated: Sat Jul 4 23:21:08 202 +date_generated: Sun Jul 5 00:09:41 202 epsilon: 2.5e-09 prerequisites: ! | atom full @@ -12,10 +12,10 @@ pre_commands: ! | post_commands: ! | pair_modify mix arithmetic pair_modify table 16 - kspace_style pppm/disp/tip4p 1.0e-6 + kspace_style pppm/disp/tip4p 1.0e-5 kspace_modify gewald 0.3 - kspace_modify force/disp/real 0.0001 - kspace_modify force/disp/kspace 0.0001 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 kspace_modify compute no input_file: in.fourmol pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 @@ -35,72 +35,72 @@ extract: ! | typeA 0 typeB 0 natoms: 29 -init_vdwl: 584.67882862916 +init_vdwl: 584.670359070893 init_coul: 220.904588455609 init_stress: ! |2- - 1.4179925387330748e+03 1.6981556788932241e+03 3.8247920809279226e+03 -1.0685170898537383e+03 -2.2301765039460381e+02 7.0678966108533120e+02 + 1.4179907710686800e+03 1.6981521125769434e+03 3.8247897920378318e+03 -1.0685165959910000e+03 -2.2301722743707356e+02 7.0678975820574487e+02 init_forces: ! |2 - 8 2.2222305042165397e+02 -1.9487752922291406e+01 7.5254097281605482e+02 - 10 5.2854814617874399e+02 -6.1591060593916779e+02 -1.9340283062467611e+02 - 11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01 - 12 2.4920394981517294e+01 1.6044676548611776e+01 -1.2382402495286755e+01 - 13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01 - 14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01 - 21 1.5194774401789839e+00 3.2143154637483429e+00 -6.7583289190549234e+00 - 22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00 - 23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00 - 2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00 - 3 -1.4543671230424638e+02 -3.8854695956059658e+02 -1.3922266738647178e+02 - 4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01 - 6 -8.3044674205326976e+02 9.6003931882766062e+02 1.1483694562118126e+03 - 7 5.8135832219856994e+01 -3.3519692083322275e+02 -1.7141559509067840e+03 - 19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00 - 15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00 - 18 3.5331218827018079e-01 4.7617328616208834e+00 -7.8716846246070160e+00 - 20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00 - 9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00 - 27 -1.5293490559059026e+00 7.3669415939469811e+00 -2.7247010208033435e+00 - 28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00 - 29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00 - 16 4.6235905030734887e+02 -3.3129457814540217e+02 -1.1872104707072201e+03 - 17 -4.5562413202689646e+02 3.2174923705782220e+02 1.1991778415252857e+03 - 1 1.3731372671612297e+02 3.9920044781583840e+02 1.4671538526313219e+02 - 5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02 - 25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00 - 24 -1.0904896799891588e+00 6.8025460123065784e+00 -3.6840159472920191e+00 - 26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01 -run_vdwl: 102.187617325837 -run_coul: 221.720433873612 + 8 2.2222306044968605e+02 -1.9487724696670366e+01 7.5254097292077699e+02 + 10 5.2854811459765585e+02 -6.1591055640552827e+02 -1.9340281889206480e+02 + 11 -9.3766468714515083e-01 1.0563570081719666e+00 -5.5775016157678969e-01 + 12 2.4920321038787336e+01 1.6044685998834332e+01 -1.2382366088836434e+01 + 13 -7.5720341868659891e-02 3.8771870463784643e-02 -1.8346420143728437e-01 + 14 -1.0557021360462446e+00 3.6717699327037623e-01 -1.0728805745473938e-01 + 21 1.5193589736067006e+00 3.2144199746827060e+00 -6.7582249769579992e+00 + 22 4.4657560788388375e+00 1.0585017750862742e+00 5.8268274399136191e+00 + 23 -6.2938570049582721e+00 -3.9616619683096239e+00 1.3192742125017050e+00 + 2 -1.9557447317357476e-01 -2.8434285081522326e+00 -1.2037651950271906e+00 + 3 -1.4543663215803275e+02 -3.8854700230609649e+02 -1.3922266572263314e+02 + 4 -7.9314985076196221e-02 1.6213100389693674e-02 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+ 5 -5.4637104265427705e-01 6.5601084479287264e-01 -6.8979874489124904e-02 + 25 4.9746148340477285e+00 -5.2361546171101481e-01 3.9262151074199747e+00 + 24 -1.0905447595485707e+00 6.8024491466434549e+00 -3.6841669154260259e+00 + 26 -4.3769267564308150e+00 -6.4816120417538885e+00 -8.1534630212244308e-01 +run_vdwl: 102.179199300034 +run_coul: 221.720433682748 run_stress: ! |2- - 3.9537008807927430e+02 4.7479079783754787e+02 2.6698011931409644e+02 -3.2473596605316953e+02 -9.3384940386004359e+01 1.1447100321241678e+02 + 3.9536836553765141e+02 4.7478727916825858e+02 2.6697772038148400e+02 -3.2473550848789193e+02 -9.3384514166241075e+01 1.1447113579081201e+02 run_forces: ! |2 - 8 -1.6165089589931607e+00 3.2404301616275724e+01 1.0398180252599413e+02 - 10 3.9959103601573737e+01 -6.7059864622223373e+01 -8.8447800732150242e+01 - 11 -1.0802303486956002e+00 1.1219895101612727e+00 -8.4425243771992498e-01 - 12 2.0545860746047207e+01 1.6756479522032908e+01 -1.0147410344387314e+01 - 13 -4.0343129707270359e-02 1.7788256679444875e-01 -2.9853580848488936e-01 - 14 -1.3513518061629737e+00 4.4595899010762147e-01 -2.6265870349564091e-01 - 21 1.4158052968167552e+00 3.1993528538516478e+00 -6.4436707823473895e+00 - 22 4.7559005699123933e+00 1.1887790751111731e+00 5.7934240843093878e+00 - 23 -6.5791519811878896e+00 -3.9974747178930974e+00 1.1725341746816922e+00 - 2 -2.6293216475815195e-01 -1.8753555009375060e+00 -6.6074753975944667e-01 - 3 -2.3593861842008559e+02 9.7836095750759299e+01 8.4489994067548551e+01 - 4 -3.7637799729067584e-01 1.4515336611350679e-01 -2.8559897770206877e-01 - 6 1.0933362277520796e+02 -9.6549042020979229e+01 -1.2841653216818807e+02 - 7 4.9593040112509295e+00 -1.0982204913658926e+01 -4.0074448525721451e+01 - 19 2.3514082544931627e+00 -7.5578991291043440e-01 5.6642933510224438e+00 - 15 3.1593465569198853e-01 -2.5515204689442350e-01 -1.0797885058751537e+00 - 18 -1.6190449663117101e-01 4.5571313748689457e+00 -7.3324202605001059e+00 - 20 -2.8597538865620464e+00 -3.9142536536541952e+00 3.6472616657859875e+00 - 9 1.3998366107157638e+00 -6.8051266347613151e+00 5.7998557185848332e-01 - 27 -1.8379975948883631e+00 7.4879823441463662e+00 -2.6846273941474408e+00 - 28 6.6966604837046582e+00 -2.2313696034815500e+00 4.2842103222406953e+00 - 29 -4.4013591593490613e+00 -5.2116276227427880e+00 -1.6564226230763464e+00 - 16 5.1256289681724475e+01 -6.6172072481833084e+01 1.2070980085953906e+01 - 17 -1.7692837983475123e+01 1.6463220648349463e+01 3.6795737062148007e+01 - 1 3.2379423990177479e+01 8.3517689413349984e+01 3.0446351555142353e+01 - 5 -6.8204118897679489e-01 6.2446673273387987e-01 2.7379022652968826e-01 - 25 5.3901857378943996e+00 -3.4508412077691081e-01 4.2395889057461567e+00 - 24 -1.2475638553063702e+00 7.0413612212991312e+00 -3.7703594853638482e+00 - 26 -4.6303634431407437e+00 -6.8134271332085321e+00 -1.0346793100421146e+00 + 8 -1.6165004112278756e+00 3.2404331460808010e+01 1.0398180213417409e+02 + 10 3.9959069718897830e+01 -6.7059816352959075e+01 -8.8447797471709336e+01 + 11 -1.0802302724434487e+00 1.1219894781482571e+00 -8.4425247465345110e-01 + 12 2.0545790284601139e+01 1.6756491334841474e+01 -1.0147375238241510e+01 + 13 -4.0343160760632858e-02 1.7788248617435720e-01 -2.9853581127691381e-01 + 14 -1.3513520043567611e+00 4.4595903020145872e-01 -2.6265867349772842e-01 + 21 1.4156879189472298e+00 3.1994561603022262e+00 -6.4435674649218200e+00 + 22 4.7559002342185170e+00 1.1887791924041373e+00 5.7934241514806777e+00 + 23 -6.5791517503098147e+00 -3.9974743977995981e+00 1.1725342770695499e+00 + 2 -2.6293174854835494e-01 -1.8753559371951027e+00 -6.6074808957247011e-01 + 3 -2.3593858163135542e+02 9.7836073832424731e+01 8.4490012437396274e+01 + 4 -3.7637792579260942e-01 1.4515340458953779e-01 -2.8559892786003688e-01 + 6 1.0933370032075533e+02 -9.6549084434052688e+01 -1.2841653188645316e+02 + 7 4.9593743734414844e+00 -1.0982204203938895e+01 -4.0074328838316966e+01 + 19 2.3514081527258295e+00 -7.5579018972106127e-01 5.6642935683113480e+00 + 15 3.1593459354069853e-01 -2.5515203367685618e-01 -1.0797884995990836e+00 + 18 -1.6194616129658915e-01 4.5570023068647920e+00 -7.3322986650341173e+00 + 20 -2.8597532632604761e+00 -3.9142531545560884e+00 3.6472614524509823e+00 + 9 1.3998365183815513e+00 -6.8051264978599937e+00 5.7998556240875643e-01 + 27 -1.8378773074731143e+00 7.4880773774134273e+00 -2.6847264541457085e+00 + 28 6.6966605937650119e+00 -2.2313693479552641e+00 4.2842101034958411e+00 + 29 -4.4013595213701331e+00 -5.2116280001388224e+00 -1.6564229418774450e+00 + 16 5.1256239710097070e+01 -6.6172008213279113e+01 1.2070962934376746e+01 + 17 -1.7692899959460689e+01 1.6463316404082679e+01 3.6795619396120941e+01 + 1 3.2379542492535499e+01 8.3517533524615516e+01 3.0446324181960531e+01 + 5 -6.8204117082861870e-01 6.2446673283831045e-01 2.7379021679282883e-01 + 25 5.3901862883659399e+00 -3.4508438067956654e-01 4.2395892150869932e+00 + 24 -1.2476217919079715e+00 7.0412610246690157e+00 -3.7704987274780017e+00 + 26 -4.6303631198805943e+00 -6.8134266065659226e+00 -1.0346794664878620e+00 ... diff --git a/unittest/force-styles/tests/mol-pair-nm_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut.yaml index 2fff068572..6fa44e8429 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 17:09:02 202 -epsilon: 5e-14 +epsilon: 5e-13 prerequisites: ! | atom full pair nm/cut diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml index 459e586afe..af880826e6 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 17:09:08 202 -epsilon: 5e-14 +epsilon: 5e-13 prerequisites: ! | atom full pair nm/cut/coul/cut diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml index 299e6353e6..878b8e4cc7 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 17:09:12 202 -epsilon: 7.5e-14 +epsilon: 7.5e-13 prerequisites: ! | atom full pair nm/cut/coul/long diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml index 78d6b5ccf6..47ac6abb6f 100644 --- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 17:09:16 202 -epsilon: 5e-13 +epsilon: 5e-12 prerequisites: ! | atom full pair nm/cut/coul/long From 69052fa3378985cb6881e8341484d6e188b00e26 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 00:27:32 -0400 Subject: [PATCH 65/79] add test for lj/mdf --- .../force-styles/tests/mol-pair-lj_mdf.yaml | 92 +++++++++++++++++++ 1 file changed, 92 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-lj_mdf.yaml diff --git a/unittest/force-styles/tests/mol-pair-lj_mdf.yaml b/unittest/force-styles/tests/mol-pair-lj_mdf.yaml new file mode 100644 index 0000000000..5e822fbe5b --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_mdf.yaml @@ -0,0 +1,92 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 5 00:27:46 202 +epsilon: 5e-14 +prerequisites: ! | + atom full + pair lj/mdf +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: lj/mdf 6.5 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 +natoms: 29 +init_vdwl: 749.238128769917 +init_coul: 0 +init_stress: ! |2- + 2.1793844857971967e+03 2.1988910807167194e+03 4.6653956464347211e+03 -7.5956623392526990e+02 2.4752218664713212e+01 6.6652254832700567e+02 +init_forces: ! |2 + 21 -7.1566239135890612e+01 -8.1615637646874362e+01 2.2589575706544451e+02 + 22 -1.0808841110845904e+02 -2.6193795811011707e+01 -1.6957912582510789e+02 + 23 1.7964463249215535e+02 1.0782103141601046e+02 -5.6305809828670370e+01 + 19 3.2119183384465578e-04 -2.4442950403900178e-04 1.7531402321548887e-03 + 18 -1.8856205920908226e-02 -3.3657380846641556e-02 3.1345559228195874e-02 + 20 -9.9797590977484174e-04 -1.0244014514626874e-03 3.9741350958193134e-04 + 28 -1.8041314536249783e+02 7.7534100857114439e+01 -1.2206963127965662e+02 + 4 -7.8711102183152724e+00 2.1350433612475350e+00 -5.5954483189689093e+00 + 10 5.3118875274634945e+02 -6.1040990309251561e+02 -1.8355872279721558e+02 + 11 -2.3530151263226666e+00 -5.9077525030323912e+00 -9.6590611210259443e+00 + 12 1.7527040556419152e+01 1.0633031637151412e+01 -7.9253531066396237e+00 + 14 -3.3852718245345153e+00 6.8637005694452491e-01 -8.7507089611400648e+00 + 3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02 + 6 -8.3190657145323598e+02 9.6394157585967685e+02 1.1509101058588815e+03 + 7 5.8203391152120972e+01 -3.3609018510471901e+02 -1.7179623897115100e+03 + 15 -2.0454759617429125e-01 8.4846189340026257e+00 3.0131599324912650e+00 + 8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02 + 9 7.9156945404948033e+01 8.5273009664329621e+01 3.5032175683823192e+02 + 16 4.6326331422454956e+02 -3.3087729037420371e+02 -1.1893030196750692e+03 + 17 -4.5334322511776901e+02 3.1554322933650496e+02 1.2058421140909545e+03 + 5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01 + 13 8.0986456357509553e+00 -3.2098047359651880e+00 -1.4896595191878617e-01 + 2 1.5828554631286443e+02 1.3025008843150323e+02 -1.8629682358090724e+02 + 1 -2.3333456445729393e+01 2.6994541715130111e+02 3.3272836403600098e+02 + 27 5.1810629413950949e+01 -2.2705426061698401e+02 9.0848881987846696e+01 + 29 1.2861063445049936e+02 1.4952718810862581e+02 3.1216037810340740e+01 + 24 3.6591395075232853e+01 -2.1181605371471485e+02 1.1218279667490468e+02 + 25 -1.4851496073494772e+02 2.3907129094414341e+01 -1.2485640713592713e+02 + 26 1.1191134635354308e+02 1.8789782100385852e+02 1.2650134235513635e+01 +run_vdwl: 146.142938771306 +run_coul: 0 +run_stress: ! |2- + 6.2607827422370883e+02 6.7185771646959995e+02 4.8484269825432040e+02 -3.1994971119380688e+02 -2.8453599030980964e+01 1.2292331223237350e+02 +run_forces: ! |2 + 21 -9.9361952309491066e+00 -1.2017775020353685e+01 3.8871115643964899e+01 + 22 -1.8317763935337275e+01 -4.4399886451888806e+00 -2.9440610409403156e+01 + 23 2.8242484527873099e+01 1.6470730701095320e+01 -9.4179941582837330e+00 + 19 2.5788523138616681e-04 -2.4689081230698263e-04 1.6839267797863840e-03 + 18 -1.8058839496734806e-02 -3.1846480759106975e-02 2.9996583084227656e-02 + 20 -8.8284959462040197e-04 -9.1548924391997983e-04 3.8796476197999985e-04 + 28 -2.5472489346144421e+01 1.1754711219486996e+01 -1.7174787246988213e+01 + 4 -8.6006937785047199e+00 3.1744103796518286e+00 -6.2092116768831964e+00 + 10 6.4812479379225636e+01 -7.6374990958105926e+01 -7.5660080738756648e+01 + 11 -6.2988692484755910e+00 -8.0952467316475172e+00 -1.6391401801081880e+01 + 12 1.4369329449674010e+01 1.2193215509952983e+01 -8.2527090649331765e+00 + 14 -2.7952420267096540e+00 4.3889411992317068e-01 -7.1100894724883599e+00 + 3 -2.4823731194481798e+02 1.0508770689878355e+02 8.6172340602494870e+01 + 6 1.1683409017502125e+02 -9.8726850559552034e+01 -1.4208744781635966e+02 + 7 3.8041358692158114e+00 -1.0705007215066576e+01 -4.2399446322832219e+01 + 15 -3.9779622065865550e-01 8.1106030137207359e+00 3.0711098878236198e+00 + 8 -1.9935799766053155e+01 1.9886787977710259e+01 5.5348128888062327e+01 + 9 1.1205806049421183e+01 1.3198926774269243e+01 4.9879830296866871e+01 + 16 5.2787474086118877e+01 -6.7733534176990901e+01 1.5088298239601505e+01 + 17 -1.4633177660642213e+01 1.0014392510695110e+01 4.0799972741104789e+01 + 5 -1.7308376426194827e+00 -2.5575752575563651e+00 1.0273464022561964e+01 + 13 7.3377104327473983e+00 -2.7954976458396432e+00 -1.0299311972585762e-01 + 2 1.8550219067108070e+01 1.4016234288534728e+01 -2.2757514465613184e+01 + 1 1.2964000396689100e+01 8.0892267678816779e+01 6.0323237031964290e+01 + 27 3.4727551332752293e+00 -3.8994887375138561e+01 1.1702853254878343e+01 + 29 2.2007795730451406e+01 2.7247258188486892e+01 5.4673625160789614e+00 + 24 1.2413262420490540e+01 -3.6423612222048767e+01 2.3794298924499884e+01 + 25 -3.0031415092604146e+01 5.3796434394870500e+00 -2.5778439006629661e+01 + 26 1.7604732980064760e+01 3.1032191967689467e+01 1.9586447754505791e+00 +... From c488e6208d6c3d7e79d910009a99235d277bdb3b Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 4 Jul 2020 23:52:32 -0500 Subject: [PATCH 66/79] Similar bug fixes to vashishta/gpu --- lib/gpu/lal_vashishta.cpp | 5 ++--- lib/gpu/lal_vashishta.cu | 10 ++-------- 2 files changed, 4 insertions(+), 11 deletions(-) diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 350ae8e8fd..e926772ab9 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -233,10 +233,9 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, ¶m4, &map, - &elem2param, &_nelements, &_nparams, + this->k_short_nbor.run(&this->atom->x, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &ainum, + &this->dev_short_nbor, &_cutshortsq, &ainum, &nbor_pitch, &this->_threads_per_atom); // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1 diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu index 25089c0c21..9899ba632c 100644 --- a/lib/gpu/lal_vashishta.cu +++ b/lib/gpu/lal_vashishta.cu @@ -137,13 +137,12 @@ _texture( param5_tex,int4); #endif __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, - const __global numtyp4 *restrict param4, - const __global int *restrict map, const __global int *restrict elem2param, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, + const double _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; @@ -157,8 +156,6 @@ __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; - int itype=ix.w; - itype=map[itype]; int ncount = 0; int m = nbor; @@ -172,9 +169,6 @@ __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; - int jtype=jx.w; - jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -182,7 +176,7 @@ __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq Date: Sun, 5 Jul 2020 00:20:28 -0500 Subject: [PATCH 67/79] More cleanup --- lib/gpu/lal_tersoff.cpp | 8 ++++---- lib/gpu/lal_tersoff.cu | 4 +--- lib/gpu/lal_tersoff_mod.cpp | 8 ++++---- lib/gpu/lal_tersoff_mod.cu | 4 +--- lib/gpu/lal_tersoff_zbl.cpp | 8 ++++---- lib/gpu/lal_tersoff_zbl.cu | 4 +--- lib/gpu/lal_vashishta.cpp | 12 ++++++------ lib/gpu/lal_vashishta.cu | 4 +--- 8 files changed, 22 insertions(+), 30 deletions(-) diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index 6574e7dfa6..63691a2047 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -250,10 +250,10 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &_cutshortsq, &ainum, - &nbor_pitch, &this->_threads_per_atom); + this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, + &this->_nbor_data->begin(), + &this->dev_short_nbor, &_cutshortsq, &ainum, + &nbor_pitch, &this->_threads_per_atom); // re-allocate zetaij if necessary int nall = this->_nall; diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 604ba7e64b..7d3ede8dfc 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -165,12 +165,10 @@ _texture( ts5_tex,int4); #endif __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, - const __global int *restrict elem2param, - const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, - const double _cutshortsq, + const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index fa6ae67dfc..2b56991cc6 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -250,10 +250,10 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &_cutshortsq, &ainum, - &nbor_pitch, &this->_threads_per_atom); + this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, + &this->_nbor_data->begin(), + &this->dev_short_nbor, &_cutshortsq, &ainum, + &nbor_pitch, &this->_threads_per_atom); // re-allocate zetaij if necessary int nall = this->_nall; diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index ff8625b99d..bb5aabca44 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -165,12 +165,10 @@ _texture( ts5_tex,int4); #endif __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, - const __global int *restrict elem2param, - const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, - const double _cutshortsq, + const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 052167cabd..7d254d568d 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -275,10 +275,10 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &_cutshortsq, &ainum, - &nbor_pitch, &this->_threads_per_atom); + this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, + &this->_nbor_data->begin(), + &this->dev_short_nbor, &_cutshortsq, &ainum, + &nbor_pitch, &this->_threads_per_atom); // re-allocate zetaij if necessary int nall = this->_nall; diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 1a75cb09e7..cd8d453b3c 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -168,12 +168,10 @@ _texture( ts6_tex,int4); #endif __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, - const __global int *restrict elem2param, - const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, - const double _cutshortsq, + const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index e926772ab9..4af8a0f71c 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -180,8 +180,8 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i ucl_copy(map,dview_map,false); _allocated=true; - this->_max_bytes=param1.row_bytes()+param2.row_bytes()+param3.row_bytes()+param4.row_bytes()+param5.row_bytes()+ - map.row_bytes()+elem2param.row_bytes(); + this->_max_bytes=param1.row_bytes()+param2.row_bytes()+param3.row_bytes()+ + param4.row_bytes()+param5.row_bytes()+map.row_bytes()+elem2param.row_bytes(); return 0; } @@ -233,10 +233,10 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &elem2param, &_nelements, &_nparams, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->dev_short_nbor, &_cutshortsq, &ainum, - &nbor_pitch, &this->_threads_per_atom); + this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor, + &this->_nbor_data->begin(), + &this->dev_short_nbor, &_cutshortsq, &ainum, + &nbor_pitch, &this->_threads_per_atom); // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1 // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1 diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu index 9899ba632c..da15aaf09a 100644 --- a/lib/gpu/lal_vashishta.cu +++ b/lib/gpu/lal_vashishta.cu @@ -137,12 +137,10 @@ _texture( param5_tex,int4); #endif __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, - const __global int *restrict elem2param, - const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, - const double _cutshortsq, + const numtyp _cutshortsq, const int inum, const int nbor_pitch, const int t_per_atom) { __local int n_stride; From ca24cd5006604e4cbd227d3f3b6d354953cddd12 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 12:48:52 -0400 Subject: [PATCH 68/79] simplify tests for failures with a varyadic macro --- unittest/commands/test_simple_commands.cpp | 19 ++++++++++++++ unittest/formats/test_file_operations.cpp | 29 +++++++++------------- 2 files changed, 31 insertions(+), 17 deletions(-) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index d425bb1555..e93025195e 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "info.h" #include "input.h" #include "lammps.h" #include "utils.h" @@ -30,6 +31,14 @@ using LAMMPS_NS::utils::split_words; namespace LAMMPS_NS { using ::testing::Eq; +using ::testing::MatchesRegex; + +#define TEST_FAILURE(...) \ + if (Info::has_exceptions()) { \ + ASSERT_ANY_THROW({__VA_ARGS__}); \ + } else { \ + ASSERT_DEATH({__VA_ARGS__}, ""); \ + } class SimpleCommandsTest : public ::testing::Test { protected: @@ -81,6 +90,16 @@ TEST_F(SimpleCommandsTest, Echo) if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->input->echo_screen, 0); ASSERT_EQ(lmp->input->echo_log, 1); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("echo");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex("^ERROR: Illegal echo command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("echo xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex("^ERROR: Illegal echo command.*")); } TEST_F(SimpleCommandsTest, Log) diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index bf47c28391..a81f734a32 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -29,6 +29,13 @@ using utils::sfgets; using utils::sfread; using utils::split_words; +#define TEST_FAILURE(...) \ + if (Info::has_exceptions()) { \ + ASSERT_ANY_THROW({__VA_ARGS__}); \ + } else { \ + ASSERT_DEATH({__VA_ARGS__}, ""); \ + } + // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; @@ -93,15 +100,9 @@ TEST_F(FileOperationsTest, safe_fgets) memset(buf, 0, MAX_BUF_SIZE); ::testing::internal::CaptureStdout(); - if (Info::has_exceptions()) { - ASSERT_ANY_THROW( - utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error)); - } else { - ASSERT_DEATH( - { utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error); }, - ""); - } - std::string mesg = ::testing::internal::GetCapturedStdout(); + TEST_FAILURE( + utils::sfgets(FLERR, buf, MAX_BUF_SIZE, fp, "safe_file_read_test.txt", lmp->error);); + auto mesg = ::testing::internal::GetCapturedStdout(); ASSERT_THAT(mesg, StartsWith("ERROR on proc 0: Unexpected end of file while " "reading file 'safe_file_read_test.txt'")); @@ -125,14 +126,8 @@ TEST_F(FileOperationsTest, safe_fread) ASSERT_THAT(buf, StrEq("two_lines\n")); ::testing::internal::CaptureStdout(); - if (Info::has_exceptions()) { - ASSERT_ANY_THROW( - utils::sfread(FLERR, buf, 1, 100, fp, "safe_file_read_test.txt", lmp->error)); - } else { - ASSERT_DEATH( - { utils::sfread(FLERR, buf, 1, 100, fp, "safe_file_read_test.txt", lmp->error); }, ""); - } - std::string mesg = ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(utils::sfread(FLERR, buf, 1, 100, fp, "safe_file_read_test.txt", lmp->error);); + auto mesg = ::testing::internal::GetCapturedStdout(); ASSERT_THAT(mesg, StartsWith("ERROR on proc 0: Unexpected end of file while " "reading file 'safe_file_read_test.txt'")); From e2a07acb7143bf0af3654ee3321e2c076a338762 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 13:20:23 -0400 Subject: [PATCH 69/79] add test for units command --- unittest/commands/test_simple_commands.cpp | 37 +++++++++++++++++++--- 1 file changed, 33 insertions(+), 4 deletions(-) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index e93025195e..edbbf5ca08 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -11,9 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "fmt/format.h" #include "info.h" #include "input.h" #include "lammps.h" +#include "update.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" @@ -30,8 +32,8 @@ bool verbose = false; using LAMMPS_NS::utils::split_words; namespace LAMMPS_NS { -using ::testing::Eq; using ::testing::MatchesRegex; +using ::testing::StrEq; #define TEST_FAILURE(...) \ if (Info::has_exceptions()) { \ @@ -122,7 +124,7 @@ TEST_F(SimpleCommandsTest, Log) in.open("simple_command_test.log"); in >> text; in.close(); - ASSERT_THAT(text, Eq("test1")); + ASSERT_THAT(text, StrEq("test1")); if (!verbose) ::testing::internal::CaptureStdout(); lmp->input->one("log simple_command_test.log append"); @@ -136,12 +138,39 @@ TEST_F(SimpleCommandsTest, Log) in.open("simple_command_test.log"); in >> text; - ASSERT_THAT(text, Eq("test1")); + ASSERT_THAT(text, StrEq("test1")); in >> text; - ASSERT_THAT(text, Eq("test2")); + ASSERT_THAT(text, StrEq("test2")); in.close(); remove("simple_command_test.log"); } + +TEST_F(SimpleCommandsTest, Units) +{ + const char *names[] = {"lj", "real", "metal", "si", "cgs", "electron", "micro", "nano"}; + const double dt[] = {0.005, 1.0, 0.001, 1.0e-8, 1.0e-8, 0.001, 2.0, 0.00045}; + std::size_t num = sizeof(names) / sizeof(const char *); + ASSERT_EQ(num, sizeof(dt) / sizeof(double)); + + ASSERT_THAT(lmp->update->unit_style, StrEq("lj")); + for (int i = 0; i < num; ++i) { + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one(fmt::format("units {}", names[i])); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->update->unit_style, StrEq(names[i])); + ASSERT_EQ(lmp->update->dt, dt[i]); + } + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->update->unit_style, StrEq("lj")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("units unknown");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal units command.*")); +} } // namespace LAMMPS_NS int main(int argc, char **argv) From 443cc4445eeb605fb02cc4c5d7ec1c0d8fbb06c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 16:44:44 -0400 Subject: [PATCH 70/79] have compute property/atom output shape parameters as diameters not radii consistent with the manual --- src/compute_property_atom.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index c27db67da2..9c637edc1e 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -1274,7 +1274,7 @@ void ComputePropertyAtom::pack_shapex(int n) for (int i = 0; i < nlocal; i++) { if ((mask[i] & groupbit) && ellipsoid[i] >= 0) - buf[n] = bonus[ellipsoid[i]].shape[0]; + buf[n] = 2.0*bonus[ellipsoid[i]].shape[0]; else buf[n] = 0.0; n += nvalues; } @@ -1291,7 +1291,7 @@ void ComputePropertyAtom::pack_shapey(int n) for (int i = 0; i < nlocal; i++) { if ((mask[i] & groupbit) && ellipsoid[i] >= 0) - buf[n] = bonus[ellipsoid[i]].shape[1]; + buf[n] = 2.0*bonus[ellipsoid[i]].shape[1]; else buf[n] = 0.0; n += nvalues; } @@ -1308,7 +1308,7 @@ void ComputePropertyAtom::pack_shapez(int n) for (int i = 0; i < nlocal; i++) { if ((mask[i] & groupbit) && ellipsoid[i] >= 0) - buf[n] = bonus[ellipsoid[i]].shape[2]; + buf[n] = 2.0*bonus[ellipsoid[i]].shape[2]; else buf[n] = 0.0; n += nvalues; } From a0157f806342658876a9838363a3a6d9da0d344c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 17:16:58 -0400 Subject: [PATCH 71/79] use fmtlib consistently when writing data files --- src/atom_vec.cpp | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index fd8ab545a4..d3c336769b 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1884,17 +1884,17 @@ void AtomVec::write_data(FILE *fp, int n, double **buf) cols = mdata_atom.cols[nn]; if (datatype == Atom::DOUBLE) { if (cols == 0) { - fprintf(fp," %-1.16e",buf[i][j++]); + fmt::print(fp," {}",buf[i][j++]); } else { for (m = 0; m < cols; m++) - fprintf(fp," %-1.16e",buf[i][j++]); + fmt::print(fp," {}",buf[i][j++]); } } else if (datatype == Atom::INT) { if (cols == 0) { - fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(int) ubuf(buf[i][j++]).i); } else { for (m = 0; m < cols; m++) - fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(int) ubuf(buf[i][j++]).i); } } else if (datatype == Atom::BIGINT) { if (cols == 0) { @@ -1906,7 +1906,7 @@ void AtomVec::write_data(FILE *fp, int n, double **buf) } } - fprintf(fp," %d %d %d\n", + fmt::print(fp," {} {} {}\n", (int) ubuf(buf[i][j]).i, (int) ubuf(buf[i][j+1]).i, (int) ubuf(buf[i][j+2]).i); @@ -2032,17 +2032,17 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf) cols = mdata_vel.cols[nn]; if (datatype == Atom::DOUBLE) { if (cols == 0) { - fprintf(fp," %-1.16e",buf[i][j++]); + fmt::print(fp," {}",buf[i][j++]); } else { for (m = 0; m < cols; m++) - fprintf(fp," %-1.16e",buf[i][j++]); + fmt::print(fp," {}",buf[i][j++]); } } else if (datatype == Atom::INT) { if (cols == 0) { - fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(int) ubuf(buf[i][j++]).i); } else { for (m = 0; m < cols; m++) - fprintf(fp," %d",(int) ubuf(buf[i][j++]).i); + fmt::print(fp," {}",(int) ubuf(buf[i][j++]).i); } } else if (datatype == Atom::BIGINT) { if (cols == 0) { @@ -2053,7 +2053,7 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf) } } } - fprintf(fp,"\n"); + fputs("\n",fp); } } From 759797733ddc0d1361eb670ef781050009761779 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Sun, 5 Jul 2020 18:58:32 -0600 Subject: [PATCH 72/79] Generalized the variable and function names --- src/MLIAP/compute_mliap.cpp | 120 +++++++++++------------- src/MLIAP/compute_mliap.h | 8 +- src/MLIAP/mliap_descriptor.h | 8 +- src/MLIAP/mliap_descriptor_snap.cpp | 140 ++++++++++++++++++++++++---- src/MLIAP/mliap_descriptor_snap.h | 8 +- src/MLIAP/pair_mliap.cpp | 4 +- src/SNAP/compute_snap.cpp | 19 +--- 7 files changed, 198 insertions(+), 109 deletions(-) diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index 74e0a34ee5..655e70c6f9 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -35,7 +35,7 @@ enum{SCALAR,VECTOR,ARRAY}; ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(NULL), mliap(NULL), - mliap_peratom(NULL), mliapall(NULL), map(NULL), + gradforce(NULL), mliapall(NULL), map(NULL), descriptors(NULL), gamma_row_index(NULL), gamma_col_index(NULL), gamma(NULL), egradient(NULL), model(NULL), descriptor(NULL) { @@ -90,18 +90,16 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : nparams = model->nparams; nelements = model->nelements; gamma_nnz = model->get_gamma_nnz(); - nperdim = nparams; ndims_force = 3; ndims_virial = 6; - yoffset = nperdim*atom->ntypes; + yoffset = nparams*nelements; zoffset = 2*yoffset; natoms = atom->natoms; size_array_rows = 1+ndims_force*natoms+ndims_virial; - size_array_cols = nperdim*atom->ntypes+1; + size_array_cols = nparams*nelements+1; lastcol = size_array_cols-1; - ndims_peratom = ndims_force; - size_peratom = ndims_peratom*nperdim*atom->ntypes; + size_gradforce = ndims_force*nparams*nelements; nmax = 0; gamma_max = 0; @@ -121,7 +119,7 @@ ComputeMLIAP::~ComputeMLIAP() { memory->destroy(mliap); memory->destroy(mliapall); - memory->destroy(mliap_peratom); + memory->destroy(gradforce); memory->destroy(map); @@ -186,7 +184,7 @@ void ComputeMLIAP::init() // find compute for reference energy - char *id_pe = (char *) "thermo_pe"; + std::string id_pe = std::string("thermo_pe"); int ipe = modify->find_compute(id_pe); if (ipe == -1) error->all(FLERR,"compute thermo_pe does not exist."); @@ -194,15 +192,9 @@ void ComputeMLIAP::init() // add compute for reference virial tensor - char *id_virial = (char *) "mliap_press"; - char **newarg = new char*[5]; - newarg[0] = id_virial; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "pressure"; - newarg[3] = (char *) "NULL"; - newarg[4] = (char *) "virial"; - modify->add_compute(5,newarg); - delete [] newarg; + std::string id_virial = std::string("mliap_press"); + std::string pcmd = id_virial + " all pressure NULL virial"; + modify->add_compute(pcmd); int ivirial = modify->find_compute(id_virial); if (ivirial == -1) @@ -227,27 +219,27 @@ void ComputeMLIAP::compute_array() invoked_array = update->ntimestep; - // grow mliap_peratom array if necessary + // grow gradforce array if necessary if (atom->nmax > nmax) { - memory->destroy(mliap_peratom); + memory->destroy(gradforce); nmax = atom->nmax; - memory->create(mliap_peratom,nmax,size_peratom, - "mliap:mliap_peratom"); + memory->create(gradforce,nmax,size_gradforce, + "mliap:gradforce"); } + // clear gradforce array + + for (int i = 0; i < ntotal; i++) + for (int j = 0; j < size_gradforce; j++) { + gradforce[i][j] = 0.0; + } + // clear global array for (int irow = 0; irow < size_array_rows; irow++) - for (int icoeff = 0; icoeff < size_array_cols; icoeff++) - mliap[irow][icoeff] = 0.0; - - // clear local peratom array - - for (int i = 0; i < ntotal; i++) - for (int icoeff = 0; icoeff < size_peratom; icoeff++) { - mliap_peratom[i][icoeff] = 0.0; - } + for (int jcol = 0; jcol < size_array_cols; jcol++) + mliap[irow][jcol] = 0.0; // invoke full neighbor list (will copy or build if necessary) @@ -261,9 +253,9 @@ void ComputeMLIAP::compute_array() gamma_max = list->inum; } - // compute descriptors, if needed + // compute descriptors - descriptor->forward(map, list, descriptors); + descriptor->compute_descriptors(map, list, descriptors); // calculate descriptor contributions to parameter gradients // and gamma = double gradient w.r.t. parameters and descriptors @@ -279,29 +271,28 @@ void ComputeMLIAP::compute_array() // calculate descriptor gradient contributions to parameter gradients - descriptor->param_backward(map, list, gamma_nnz, gamma_row_index, - gamma_col_index, gamma, mliap_peratom, + descriptor->compute_gradients(map, list, gamma_nnz, gamma_row_index, + gamma_col_index, gamma, gradforce, yoffset, zoffset); // accumulate descriptor gradient contributions to global array - for (int itype = 0; itype < atom->ntypes; itype++) { - const int typeoffset_local = nperdim*itype; - const int typeoffset_global = nperdim*itype; - for (int icoeff = 0; icoeff < nperdim; icoeff++) { + for (int ielem = 0; ielem < nelements; ielem++) { + const int elemoffset = nparams*ielem; + for (int jparam = 0; jparam < nparams; jparam++) { int irow = 1; for (int i = 0; i < ntotal; i++) { - double *snadi = mliap_peratom[i]+typeoffset_local; + double *gradforcei = gradforce[i]+elemoffset; int iglobal = atom->tag[i]; int irow = 3*(iglobal-1)+1; - mliap[irow][icoeff+typeoffset_global] += snadi[icoeff]; - mliap[irow+1][icoeff+typeoffset_global] += snadi[icoeff+yoffset]; - mliap[irow+2][icoeff+typeoffset_global] += snadi[icoeff+zoffset]; + mliap[irow][jparam+elemoffset] += gradforcei[jparam]; + mliap[irow+1][jparam+elemoffset] += gradforcei[jparam+yoffset]; + mliap[irow+2][jparam+elemoffset] += gradforcei[jparam+zoffset]; } } } - // accumulate forces to global array + // copy forces to global array for (int i = 0; i < atom->nlocal; i++) { int iglobal = atom->tag[i]; @@ -315,25 +306,25 @@ void ComputeMLIAP::compute_array() dbdotr_compute(); - // copy descriptor gradient contributions to global array + // copy energy gradient contributions to global array - for (int itype = 0; itype < atom->ntypes; itype++) { - const int typeoffset_global = nperdim*itype; - for (int icoeff = 0; icoeff < nperdim; icoeff++) - mliap[0][icoeff+typeoffset_global] = egradient[icoeff+typeoffset_global]; + for (int ielem = 0; ielem < nelements; ielem++) { + const int elemoffset = nparams*ielem; + for (int jparam = 0; jparam < nparams; jparam++) + mliap[0][jparam+elemoffset] = egradient[jparam+elemoffset]; } // sum up over all processes MPI_Allreduce(&mliap[0][0],&mliapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world); - // assign energy to last column + // copy energy to last column int irow = 0; double reference_energy = c_pe->compute_scalar(); mliapall[irow++][lastcol] = reference_energy; - // assign virial stress to last column + // copy virial stress to last column // switch to Voigt notation c_virial->compute_vector(); @@ -362,21 +353,20 @@ void ComputeMLIAP::dbdotr_compute() int nall = atom->nlocal + atom->nghost; for (int i = 0; i < nall; i++) - for (int itype = 0; itype < atom->ntypes; itype++) { - const int typeoffset_local = nperdim*itype; - const int typeoffset_global = nperdim*itype; - double *snadi = mliap_peratom[i]+typeoffset_local; - for (int icoeff = 0; icoeff < nperdim; icoeff++) { - double dbdx = snadi[icoeff]; - double dbdy = snadi[icoeff+yoffset]; - double dbdz = snadi[icoeff+zoffset]; + for (int ielem = 0; ielem < nelements; ielem++) { + const int elemoffset = nparams*ielem; + double *gradforcei = gradforce[i]+elemoffset; + for (int jparam = 0; jparam < nparams; jparam++) { + double dbdx = gradforcei[jparam]; + double dbdy = gradforcei[jparam+yoffset]; + double dbdz = gradforcei[jparam+zoffset]; int irow = irow0; - mliap[irow++][icoeff+typeoffset_global] += dbdx*x[i][0]; - mliap[irow++][icoeff+typeoffset_global] += dbdy*x[i][1]; - mliap[irow++][icoeff+typeoffset_global] += dbdz*x[i][2]; - mliap[irow++][icoeff+typeoffset_global] += dbdz*x[i][1]; - mliap[irow++][icoeff+typeoffset_global] += dbdz*x[i][0]; - mliap[irow++][icoeff+typeoffset_global] += dbdy*x[i][0]; + mliap[irow++][jparam+elemoffset] += dbdx*x[i][0]; + mliap[irow++][jparam+elemoffset] += dbdy*x[i][1]; + mliap[irow++][jparam+elemoffset] += dbdz*x[i][2]; + mliap[irow++][jparam+elemoffset] += dbdz*x[i][1]; + mliap[irow++][jparam+elemoffset] += dbdz*x[i][0]; + mliap[irow++][jparam+elemoffset] += dbdy*x[i][0]; } } } @@ -392,7 +382,7 @@ double ComputeMLIAP::memory_usage() sizeof(double); // mliap bytes += size_array_rows*size_array_cols * sizeof(double); // mliapall - bytes += nmax*size_peratom * sizeof(double); // mliap_peratom + bytes += nmax*size_gradforce * sizeof(double); // gradforce int n = atom->ntypes+1; bytes += n*sizeof(int); // map diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h index 14f4a4bdae..74b5fc1f93 100644 --- a/src/MLIAP/compute_mliap.h +++ b/src/MLIAP/compute_mliap.h @@ -34,12 +34,12 @@ class ComputeMLIAP : public Compute { double memory_usage(); private: - int natoms, nmax, size_peratom, lastcol; - int nperdim, yoffset, zoffset; - int ndims_peratom, ndims_force, ndims_virial; + int natoms, nmax, size_gradforce, lastcol; + int yoffset, zoffset; + int ndims_force, ndims_virial; class NeighList *list; double **mliap, **mliapall; - double **mliap_peratom; + double **gradforce; int *map; // map types to [0,nelements) int nelements; diff --git a/src/MLIAP/mliap_descriptor.h b/src/MLIAP/mliap_descriptor.h index f7f0db250d..072a5b4729 100644 --- a/src/MLIAP/mliap_descriptor.h +++ b/src/MLIAP/mliap_descriptor.h @@ -22,9 +22,11 @@ class MLIAPDescriptor : protected Pointers { public: MLIAPDescriptor(LAMMPS*); ~MLIAPDescriptor(); - virtual void forward(int*, class NeighList*, double**)=0; - virtual void backward(class PairMLIAP*, class NeighList*, double**, int)=0; - virtual void param_backward(int*, class NeighList*, int, int**, int**, double**, + virtual void compute_descriptors(int*, class NeighList*, double**)=0; + virtual void compute_forces(class PairMLIAP*, class NeighList*, double**, int)=0; + virtual void compute_gradients(int*, class NeighList*, int, int**, int**, double**, + double**, int, int)=0; + virtual void compute_descriptor_gradients(int*, class NeighList*, int, int**, int**, double**, double**, int, int)=0; virtual void init()=0; virtual double memory_usage()=0; diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index b1542f25d4..c2879e942a 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -76,7 +76,7 @@ MLIAPDescriptorSNAP::~MLIAPDescriptorSNAP() compute descriptors for each atom ---------------------------------------------------------------------- */ -void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptors) +void MLIAPDescriptorSNAP::compute_descriptors(int* map, NeighList* list, double **descriptors) { int i,j,jnum,ninside; double delx,dely,delz,rsq; @@ -151,7 +151,7 @@ void MLIAPDescriptorSNAP::forward(int* map, NeighList* list, double **descriptor compute forces for each atom ---------------------------------------------------------------------- */ -void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double **beta, int vflag) +void MLIAPDescriptorSNAP::compute_forces(PairMLIAP* pairmliap, NeighList* list, double **beta, int vflag) { int i,j,jnum,ninside; double delx,dely,delz,rsq; @@ -256,12 +256,121 @@ void MLIAPDescriptorSNAP::backward(PairMLIAP* pairmliap, NeighList* list, double } /* ---------------------------------------------------------------------- - compute forces for each atom + compute force gradient for each atom ---------------------------------------------------------------------- */ -void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, +void MLIAPDescriptorSNAP::compute_gradients(int *map, NeighList* list, int gamma_nnz, int **gamma_row_index, - int **gamma_col_index, double **gamma, double **snadi, + int **gamma_col_index, double **gamma, double **gradforce, + int yoffset, int zoffset) +{ + int i,j,jnum,ninside; + double delx,dely,delz,evdwl,rsq; + double fij[3]; + int *jlist,*numneigh,**firstneigh; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + for (int ii = 0; ii < list->inum; ii++) { + i = list->ilist[ii]; + + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + const int itype = type[i]; + const int ielem = map[itype]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // insure rij, inside, wj, and rcutij are of size jnum + + snaptr->grow_rij(jnum); + + // rij[][3] = displacements between atom I and those neighbors + // inside = indices of neighbors of I within cutoff + // wj = weights for neighbors of I within cutoff + // rcutij = cutoffs for neighbors of I within cutoff + // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi + + ninside = 0; + for (int jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + delx = x[j][0] - xtmp; + dely = x[j][1] - ytmp; + delz = x[j][2] - ztmp; + rsq = delx*delx + dely*dely + delz*delz; + int jtype = type[j]; + const int jelem = map[jtype]; + + if (rsq < cutsq[ielem][jelem]) { + snaptr->rij[ninside][0] = delx; + snaptr->rij[ninside][1] = dely; + snaptr->rij[ninside][2] = delz; + snaptr->inside[ninside] = j; + snaptr->wj[ninside] = wjelem[jelem]; + snaptr->rcutij[ninside] = sqrt(cutsq[ielem][jelem]); + snaptr->element[ninside] = jelem; // element index for chem snap + ninside++; + } + } + + if (chemflag) + snaptr->compute_ui(ninside, ielem); + else + snaptr->compute_ui(ninside, 0); + + snaptr->compute_zi(); + if (chemflag) + snaptr->compute_bi(ielem); + else + snaptr->compute_bi(0); + + for (int jj = 0; jj < ninside; jj++) { + const int j = snaptr->inside[jj]; + + if(chemflag) + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj],jj, snaptr->element[jj]); + else + snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj], + snaptr->rcutij[jj],jj, 0); + + snaptr->compute_dbidrj(); + + // Accumulate gamma_lk*dB_k/dRi, -gamma_lk**dB_k/dRj + + for (int inz = 0; inz < gamma_nnz; inz++) { + const int l = gamma_row_index[ii][inz]; + const int k = gamma_col_index[ii][inz]; + gradforce[i][l] += gamma[ii][inz]*snaptr->dblist[k][0]; + gradforce[i][l+yoffset] += gamma[ii][inz]*snaptr->dblist[k][1]; + gradforce[i][l+zoffset] += gamma[ii][inz]*snaptr->dblist[k][2]; + gradforce[j][l] -= gamma[ii][inz]*snaptr->dblist[k][0]; + gradforce[j][l+yoffset] -= gamma[ii][inz]*snaptr->dblist[k][1]; + gradforce[j][l+zoffset] -= gamma[ii][inz]*snaptr->dblist[k][2]; + } + + } + } + +} + +/* ---------------------------------------------------------------------- + compute descriptor gradients for each neighbor atom + ---------------------------------------------------------------------- */ + +void MLIAPDescriptorSNAP::compute_descriptor_gradients(int *map, NeighList* list, + int gamma_nnz, int **gamma_row_index, + int **gamma_col_index, double **gamma, double **graddesc, int yoffset, int zoffset) { int i,j,jnum,ninside; @@ -346,19 +455,16 @@ void MLIAPDescriptorSNAP::param_backward(int *map, NeighList* list, snaptr->compute_dbidrj(); - // Accumulate gamma_lk*dB_k/dRi, -gamma_lk**dB_k/dRj - - for (int inz = 0; inz < gamma_nnz; inz++) { - const int l = gamma_row_index[ii][inz]; - const int k = gamma_col_index[ii][inz]; - snadi[i][l] += gamma[ii][inz]*snaptr->dblist[k][0]; - snadi[i][l+yoffset] += gamma[ii][inz]*snaptr->dblist[k][1]; - snadi[i][l+zoffset] += gamma[ii][inz]*snaptr->dblist[k][2]; - snadi[j][l] -= gamma[ii][inz]*snaptr->dblist[k][0]; - snadi[j][l+yoffset] -= gamma[ii][inz]*snaptr->dblist[k][1]; - snadi[j][l+zoffset] -= gamma[ii][inz]*snaptr->dblist[k][2]; - } + // Accumulate dB_k^i/dRi, dB_k^i/dRj + for (int k = 0; k < ndescriptors; k++) { + graddesc[i][k] = snaptr->dblist[k][0]; + graddesc[i][k] = snaptr->dblist[k][1]; + graddesc[i][k] = snaptr->dblist[k][2]; + graddesc[j][k] = -snaptr->dblist[k][0]; + graddesc[j][k] = -snaptr->dblist[k][1]; + graddesc[j][k] = -snaptr->dblist[k][2]; + } } } diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h index 4843fbbcc8..a929e01149 100644 --- a/src/MLIAP/mliap_descriptor_snap.h +++ b/src/MLIAP/mliap_descriptor_snap.h @@ -22,9 +22,11 @@ class MLIAPDescriptorSNAP : public MLIAPDescriptor { public: MLIAPDescriptorSNAP(LAMMPS*, char*); ~MLIAPDescriptorSNAP(); - virtual void forward(int*, class NeighList*, double**); - virtual void backward(class PairMLIAP*, class NeighList*, double**, int); - virtual void param_backward(int*, class NeighList*, int, int**, int**, double**, + virtual void compute_descriptors(int*, class NeighList*, double**); + virtual void compute_forces(class PairMLIAP*, class NeighList*, double**, int); + virtual void compute_gradients(int*, class NeighList*, int, int**, int**, double**, + double**, int, int); + virtual void compute_descriptor_gradients(int*, class NeighList*, int, int**, int**, double**, double**, int, int); virtual void init(); virtual double memory_usage(); diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index a42e7dc231..2dd70fc6c2 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -86,7 +86,7 @@ void PairMLIAP::compute(int eflag, int vflag) // compute descriptors, if needed if (model->nonlinearflag || eflag) - descriptor->forward(map, list, descriptors); + descriptor->compute_descriptors(map, list, descriptors); // compute E_i and beta_i = dE_i/dB_i for all i in list @@ -94,7 +94,7 @@ void PairMLIAP::compute(int eflag, int vflag) // calculate force contributions beta_i*dB_i/dR_j - descriptor->backward(this, list, beta, vflag); + descriptor->compute_forces(this, list, beta, vflag); // calculate stress diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index c9e1006571..613fc1a862 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -210,14 +210,9 @@ void ComputeSnap::init() "snap:snapall"); array = snapall; - // INCOMPLETE: modify->find_compute() - // was called 223960 times by snappy Ta example - // that is over 600 times per config? - // how is this possible??? - // find compute for reference energy - char *id_pe = (char *) "thermo_pe"; + std::string id_pe = std::string("thermo_pe"); int ipe = modify->find_compute(id_pe); if (ipe == -1) error->all(FLERR,"compute thermo_pe does not exist."); @@ -225,15 +220,9 @@ void ComputeSnap::init() // add compute for reference virial tensor - char *id_virial = (char *) "snap_press"; - char **newarg = new char*[5]; - newarg[0] = id_virial; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "pressure"; - newarg[3] = (char *) "NULL"; - newarg[4] = (char *) "virial"; - modify->add_compute(5,newarg); - delete [] newarg; + std::string id_virial = std::string("snap_press"); + std::string pcmd = id_virial + " all pressure NULL virial"; + modify->add_compute(pcmd); int ivirial = modify->find_compute(id_virial); if (ivirial == -1) From 134a2e8dd67235d02af0682131432fec2f5ea676 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 22:37:59 -0400 Subject: [PATCH 73/79] use fmtlib and utils::logmesg() in fix msst --- ...ov18.msst.g++.1 => log.30Jun20.msst.g++.1} | 72 ++++---- ...ov18.msst.g++.4 => log.30Jun20.msst.g++.4} | 76 ++++----- src/SHOCK/fix_msst.cpp | 154 ++++++------------ 3 files changed, 123 insertions(+), 179 deletions(-) rename examples/msst/{log.27Nov18.msst.g++.1 => log.30Jun20.msst.g++.1} (75%) rename examples/msst/{log.27Nov18.msst.g++.4 => log.30Jun20.msst.g++.4} (74%) diff --git a/examples/msst/log.27Nov18.msst.g++.1 b/examples/msst/log.30Jun20.msst.g++.1 similarity index 75% rename from examples/msst/log.27Nov18.msst.g++.1 rename to examples/msst/log.30Jun20.msst.g++.1 index 4b18e67702..1e0e083620 100644 --- a/examples/msst/log.27Nov18.msst.g++.1 +++ b/examples/msst/log.30Jun20.msst.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (27 Nov 2018) +LAMMPS (30 Jun 2020) using 1 OpenMP thread(s) per MPI task # LJ test of msst shock dynamics @@ -21,7 +21,7 @@ Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) 1 by 1 by 1 MPI processor grid create_atoms 1 region box1 Created 23328 atoms - Time spent = 0.00902033 secs + create_atoms CPU = 0.007 seconds mass 1 40.00 @@ -50,7 +50,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 17.86 | 17.86 | 17.86 Mbytes +Per MPI rank memory allocation (min/avg/max) = 17.85 | 17.85 | 17.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 600 -1943.9014 0 -134.75058 992.06384 10 586.44651 -1917.3971 0 -149.11346 1306.17 @@ -63,30 +63,30 @@ Step Temp E_pair E_mol TotEng Press 80 300.28534 -1056.589 0 -151.15321 8324.8812 90 305.83368 -1073.3097 0 -151.14426 8175.2478 100 304.06857 -1067.9843 0 -151.14112 8191.234 -Loop time of 3.49498 on 1 procs for 100 steps with 23328 atoms +Loop time of 3.62419 on 1 procs for 100 steps with 23328 atoms -Performance: 4.944 ns/day, 4.854 hours/ns, 28.612 timesteps/s +Performance: 4.768 ns/day, 5.034 hours/ns, 27.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.354 | 3.354 | 3.354 | 0.0 | 95.97 -Neigh | 0.074059 | 0.074059 | 0.074059 | 0.0 | 2.12 -Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 0.58 -Output | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.03 -Modify | 0.034063 | 0.034063 | 0.034063 | 0.0 | 0.97 -Other | | 0.01168 | | | 0.33 +Pair | 3.4606 | 3.4606 | 3.4606 | 0.0 | 95.49 +Neigh | 0.065469 | 0.065469 | 0.065469 | 0.0 | 1.81 +Comm | 0.030757 | 0.030757 | 0.030757 | 0.0 | 0.85 +Output | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 0.07 +Modify | 0.049582 | 0.049582 | 0.049582 | 0.0 | 1.37 +Other | | 0.01537 | | | 0.42 -Nlocal: 23328 ave 23328 max 23328 min +Nlocal: 23328.0 ave 23328.0 max 23328.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 22235 ave 22235 max 22235 min +Nghost: 22235.0 ave 22235.0 max 22235.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min +Neighs: 2183715.0 ave 2183715.0 max 2183715.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2183715 -Ave neighs/atom = 93.6092 +Ave neighs/atom = 93.60918209876543 Neighbor list builds = 1 Dangerous builds = 0 unfix 2 @@ -95,9 +95,9 @@ unfix 2 fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 MSST parameters: Shock in z direction - Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 - Shock velocity = 2.80000e+01 - Artificial viscosity (units of mass/length/time) = 3.00000e+02 + Cell mass-like parameter qmass (units of mass^2/length^4) = 200 + Shock velocity = 28 + Artificial viscosity (units of mass/length/time) = 300 Initial pressure calculated on first step Initial volume calculated on first step Initial energy calculated on first step @@ -121,11 +121,11 @@ thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_d #dump_modify 3 pad 3 run 100 -Fix MSST v0 = 8.97521e+05 -Fix MSST p0 = 8.10679e+03 -Fix MSST e0 = to be -1.51141e+02 -Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02 -Per MPI rank memory allocation (min/avg/max) = 18.99 | 18.99 | 18.99 Mbytes +Fix MSST v0 = 897520.7 +Fix MSST p0 = 8106.7886 +Fix MSST e0 = -151.14112 +Fix MSST initial strain rate of -0.032011238 established by reducing temperature by factor of 0.01 +Per MPI rank memory allocation (min/avg/max) = 18.98 | 18.98 | 18.98 Mbytes Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318 110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721 @@ -138,30 +138,30 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lg 180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622 190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999 200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149 -Loop time of 5.50267 on 1 procs for 100 steps with 23328 atoms +Loop time of 7.9807 on 1 procs for 100 steps with 23328 atoms -Performance: 3.140 ns/day, 7.643 hours/ns, 18.173 timesteps/s +Performance: 2.165 ns/day, 11.084 hours/ns, 12.530 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.7512 | 4.7512 | 4.7512 | 0.0 | 86.34 -Neigh | 0.14916 | 0.14916 | 0.14916 | 0.0 | 2.71 -Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.38 -Output | 0.010999 | 0.010999 | 0.010999 | 0.0 | 0.20 -Modify | 0.55965 | 0.55965 | 0.55965 | 0.0 | 10.17 -Other | | 0.01089 | | | 0.20 +Pair | 6.8295 | 6.8295 | 6.8295 | 0.0 | 85.58 +Neigh | 0.13211 | 0.13211 | 0.13211 | 0.0 | 1.66 +Comm | 0.032946 | 0.032946 | 0.032946 | 0.0 | 0.41 +Output | 0.02301 | 0.02301 | 0.02301 | 0.0 | 0.29 +Modify | 0.94857 | 0.94857 | 0.94857 | 0.0 | 11.89 +Other | | 0.01452 | | | 0.18 -Nlocal: 23328 ave 23328 max 23328 min +Nlocal: 23328.0 ave 23328.0 max 23328.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 22205 ave 22205 max 22205 min +Nghost: 22205.0 ave 22205.0 max 22205.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min +Neighs: 2183494.0 ave 2183494.0 max 2183494.0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2183494 -Ave neighs/atom = 93.5997 +Ave neighs/atom = 93.5997085048011 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:09 +Total wall time: 0:00:11 diff --git a/examples/msst/log.27Nov18.msst.g++.4 b/examples/msst/log.30Jun20.msst.g++.4 similarity index 74% rename from examples/msst/log.27Nov18.msst.g++.4 rename to examples/msst/log.30Jun20.msst.g++.4 index c2ed0fcb5e..a98b957b50 100644 --- a/examples/msst/log.27Nov18.msst.g++.4 +++ b/examples/msst/log.30Jun20.msst.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (27 Nov 2018) +LAMMPS (30 Jun 2020) using 1 OpenMP thread(s) per MPI task # LJ test of msst shock dynamics @@ -21,7 +21,7 @@ Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) 1 by 2 by 2 MPI processor grid create_atoms 1 region box1 Created 23328 atoms - Time spent = 0.00104165 secs + create_atoms CPU = 0.003 seconds mass 1 40.00 @@ -50,7 +50,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.784 | 7.784 | 7.784 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.785 | 7.785 | 7.785 Mbytes Step Temp E_pair E_mol TotEng Press 0 600 -1943.9014 0 -134.75058 992.06384 10 586.47212 -1917.4465 0 -149.08565 1305.7368 @@ -63,30 +63,30 @@ Step Temp E_pair E_mol TotEng Press 80 299.37658 -1053.8476 0 -151.1519 8352.9467 90 304.24026 -1068.4941 0 -151.13319 8218.1594 100 301.9683 -1061.6332 0 -151.12284 8244.1277 -Loop time of 0.978562 on 4 procs for 100 steps with 23328 atoms +Loop time of 0.995305 on 4 procs for 100 steps with 23328 atoms -Performance: 17.659 ns/day, 1.359 hours/ns, 102.191 timesteps/s -97.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 17.362 ns/day, 1.382 hours/ns, 100.472 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.86406 | 0.88129 | 0.89922 | 1.4 | 90.06 -Neigh | 0.019231 | 0.019453 | 0.019816 | 0.2 | 1.99 -Comm | 0.043947 | 0.06197 | 0.079005 | 5.1 | 6.33 -Output | 0.00057197 | 0.00082499 | 0.0015628 | 0.0 | 0.08 -Modify | 0.0091414 | 0.0092927 | 0.0094769 | 0.1 | 0.95 -Other | | 0.005727 | | | 0.59 +Pair | 0.88957 | 0.90144 | 0.91686 | 1.1 | 90.57 +Neigh | 0.016824 | 0.016945 | 0.017106 | 0.1 | 1.70 +Comm | 0.039949 | 0.054853 | 0.068734 | 4.8 | 5.51 +Output | 0.00076342 | 0.0010425 | 0.0018687 | 1.5 | 0.10 +Modify | 0.012839 | 0.012946 | 0.013153 | 0.1 | 1.30 +Other | | 0.008074 | | | 0.81 -Nlocal: 5832 ave 5850 max 5813 min +Nlocal: 5832.0 ave 5850.0 max 5813.0 min Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 10571 ave 10590 max 10553 min +Nghost: 10571.0 ave 10590.0 max 10553.0 min Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 545762 ave 548069 max 543643 min +Neighs: 545761.75 ave 548069.0 max 543643.0 min Histogram: 1 0 0 1 0 1 0 0 0 1 Total # of neighbors = 2183047 -Ave neighs/atom = 93.5805 +Ave neighs/atom = 93.58054698216735 Neighbor list builds = 1 Dangerous builds = 0 unfix 2 @@ -95,9 +95,9 @@ unfix 2 fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 MSST parameters: Shock in z direction - Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 - Shock velocity = 2.80000e+01 - Artificial viscosity (units of mass/length/time) = 3.00000e+02 + Cell mass-like parameter qmass (units of mass^2/length^4) = 200 + Shock velocity = 28 + Artificial viscosity (units of mass/length/time) = 300 Initial pressure calculated on first step Initial volume calculated on first step Initial energy calculated on first step @@ -121,11 +121,11 @@ thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_d #dump_modify 3 pad 3 run 100 -Fix MSST v0 = 8.97521e+05 -Fix MSST p0 = 8.18624e+03 -Fix MSST e0 = to be -1.51123e+02 -Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02 -Per MPI rank memory allocation (min/avg/max) = 8.534 | 8.534 | 8.534 Mbytes +Fix MSST v0 = 897520.7 +Fix MSST p0 = 8186.2393 +Fix MSST e0 = -151.12284 +Fix MSST initial strain rate of -0.031900492 established by reducing temperature by factor of 0.01 +Per MPI rank memory allocation (min/avg/max) = 8.535 | 8.535 | 8.535 Mbytes Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034 110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557 @@ -138,30 +138,30 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lg 180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462 190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801 200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378 -Loop time of 1.57102 on 4 procs for 100 steps with 23328 atoms +Loop time of 2.16596 on 4 procs for 100 steps with 23328 atoms -Performance: 10.999 ns/day, 2.182 hours/ns, 63.653 timesteps/s -97.5% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 7.978 ns/day, 3.008 hours/ns, 46.169 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2237 | 1.2543 | 1.3264 | 3.7 | 79.84 -Neigh | 0.038648 | 0.039684 | 0.041811 | 0.6 | 2.53 -Comm | 0.026617 | 0.10771 | 0.14194 | 14.3 | 6.86 -Output | 0.0035126 | 0.0045422 | 0.0076261 | 2.6 | 0.29 -Modify | 0.15787 | 0.15969 | 0.16403 | 0.6 | 10.16 -Other | | 0.005042 | | | 0.32 +Pair | 1.7569 | 1.7822 | 1.8059 | 1.6 | 82.28 +Neigh | 0.034235 | 0.03546 | 0.037677 | 0.7 | 1.64 +Comm | 0.065427 | 0.091172 | 0.11833 | 7.4 | 4.21 +Output | 0.0062776 | 0.0065615 | 0.0074117 | 0.6 | 0.30 +Modify | 0.24069 | 0.2423 | 0.24655 | 0.5 | 11.19 +Other | | 0.008271 | | | 0.38 -Nlocal: 5832 ave 5874 max 5803 min +Nlocal: 5832.0 ave 5874.0 max 5803.0 min Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 10563.8 ave 10588 max 10526 min +Nghost: 10563.75 ave 10588.0 max 10526.0 min Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 545708 ave 550787 max 542668 min +Neighs: 545708.5 ave 550787.0 max 542668.0 min Histogram: 2 0 0 0 1 0 0 0 0 1 Total # of neighbors = 2182834 -Ave neighs/atom = 93.5714 +Ave neighs/atom = 93.57141632373114 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index 67b2a7fb0f..c9591e92ac 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -32,6 +32,8 @@ #include "domain.h" #include "memory.h" #include "error.h" +#include "utils.h" +#include "fmt/format.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -142,52 +144,28 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) : // output MSST info if (comm->me == 0) { - if (screen) { - fprintf(screen,"MSST parameters:\n"); - if (direction == 0) fprintf(screen," Shock in x direction\n"); - else if (direction == 1) fprintf(screen," Shock in y direction\n"); - else if (direction == 2) fprintf(screen," Shock in z direction\n"); - fprintf(screen," Cell mass-like parameter qmass " - "(units of mass^2/length^4) = %12.5e\n", qmass); - fprintf(screen," Shock velocity = %12.5e\n", velocity); - fprintf(screen," Artificial viscosity " - "(units of mass/length/time) = %12.5e\n", mu); + std::string mesg = "MSST parameters:\n"; + if (direction == 0) mesg += " Shock in x direction\n"; + else if (direction == 1) mesg += " Shock in y direction\n"; + else if (direction == 2) mesg += " Shock in z direction\n"; + mesg += fmt::format(" Cell mass-like parameter qmass " + "(units of mass^2/length^4) = {:.8g}\n", qmass); + mesg += fmt::format(" Shock velocity = {:.8g}\n", velocity); + mesg += fmt::format(" Artificial viscosity " + "(units of mass/length/time) = {:.8g}\n", mu); - if (p0_set) - fprintf(screen," Initial pressure specified to be %12.5e\n", p0); - else fprintf(screen," Initial pressure calculated on first step\n"); + if (p0_set) + mesg += fmt::format(" Initial pressure specified to be {:.8g}\n", p0); + else mesg += " Initial pressure calculated on first step\n"; - if (v0_set) - fprintf(screen," Initial volume specified to be %12.5e\n", v0); - else fprintf(screen," Initial volume calculated on first step\n"); + if (v0_set) + mesg += fmt::format(" Initial volume specified to be {:.8g}\n", v0); + else mesg += " Initial volume calculated on first step\n"; - if (e0_set) - fprintf(screen," Initial energy specified to be %12.5e\n", e0); - else fprintf(screen," Initial energy calculated on first step\n"); - } - if (logfile) { - fprintf(logfile,"MSST parameters:\n"); - if (direction == 0) fprintf(logfile," Shock in x direction\n"); - else if (direction == 1) fprintf(logfile," Shock in y direction\n"); - else if (direction == 2) fprintf(logfile," Shock in z direction\n"); - fprintf(logfile," Cell mass-like parameter qmass " - "(units of mass^2/length^4) = %12.5e\n", qmass); - fprintf(logfile," Shock velocity = %12.5e\n", velocity); - fprintf(logfile," Artificial viscosity " - "(units of mass/length/time) = %12.5e\n", mu); - - if (p0_set) - fprintf(logfile," Initial pressure specified to be %12.5e\n", p0); - else fprintf(logfile," Initial pressure calculated on first step\n"); - - if (v0_set) - fprintf(logfile," Initial volume specified to be %12.5e\n", v0); - else fprintf(logfile," Initial volume calculated on first step\n"); - - if (e0_set) - fprintf(logfile," Initial energy specified to be %12.5e\n", e0); - else fprintf(logfile," Initial energy calculated on first step\n"); - } + if (e0_set) + mesg += fmt::format(" Initial energy specified to be {:.8g}\n", e0); + else mesg += " Initial energy calculated on first step\n"; + utils::logmesg(lmp,mesg); } // check for periodicity in controlled dimensions @@ -199,51 +177,29 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) : // compute group = all since pressure is always global (group all) // and thus its KE/temperature contribution should use group all - int n = strlen(id) + 10; - id_temp = new char[n]; - strcpy(id_temp,id); - strcat(id_temp,"MSST_temp"); - - char **newarg = new char*[3]; - newarg[0] = id_temp; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "temp"; - modify->add_compute(3,newarg); - delete [] newarg; + std::string fixcmd = std::string(id) + "MSST_temp"; + id_temp = new char[fixcmd.size()+1]; + strcpy(id_temp,fixcmd.c_str()); + modify->add_compute(fixcmd + " all temp"); tflag = 1; // create a new pressure compute // id = fix-ID + "MSST_press", compute group = all // pass id_temp as 4th arg to pressure constructor - n = strlen(id) + 11; - id_press = new char[n]; - strcpy(id_press,id); - strcat(id_press,"MSST_press"); - - newarg = new char*[4]; - newarg[0] = id_press; - newarg[1] = (char *) "all"; - newarg[2] = (char *) "pressure"; - newarg[3] = id_temp; - modify->add_compute(4,newarg); - delete [] newarg; + fixcmd = std::string(id) + "MSST_press"; + id_press = new char[fixcmd.size()+1]; + strcpy(id_press,fixcmd.c_str()); + modify->add_compute(fixcmd + " all pressure " + std::string(id_temp)); pflag = 1; // create a new potential energy compute // id = fix-ID + "MSST_pe", compute group = all - n = strlen(id) + 8; - id_pe = new char[n]; - strcpy(id_pe,id); - strcat(id_pe,"MSST_pe"); - - newarg = new char*[3]; - newarg[0] = id_pe; - newarg[1] = (char*) "all"; - newarg[2] = (char*) "pe"; - modify->add_compute(3,newarg); - delete [] newarg; + fixcmd = std::string(id) + "MSST_pe"; + id_pe = new char[fixcmd.size()+1]; + strcpy(id_pe,fixcmd.c_str()); + modify->add_compute(fixcmd + " all pe"); peflag = 1; // initialize the time derivative of the volume @@ -334,21 +290,21 @@ void FixMSST::init() rfix = NULL; for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"rigid") == 0 || - strcmp(modify->fix[i]->style,"poems") == 0) nrigid++; + if (utils::strmatch(modify->fix[i]->style,"^rigid") || + utils::strmatch(modify->fix[i]->style,"^poems$")) nrigid++; if (nrigid) { rfix = new int[nrigid]; nrigid = 0; for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"rigid") == 0 || - strcmp(modify->fix[i]->style,"poems") == 0) rfix[nrigid++] = i; + if (utils::strmatch(modify->fix[i]->style,"^rigid") || + utils::strmatch(modify->fix[i]->style,"^poems$")) rfix[nrigid++] = i; } // find fix external being used to drive LAMMPS from DFTB+ if (dftb) { for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"external") == 0) + if (utils::strmatch(modify->fix[i]->style,"^external$")) fix_external = (FixExternal *) modify->fix[i]; if (fix_external == NULL) error->all(FLERR,"Fix msst dftb cannot be used w/out fix external"); @@ -371,31 +327,24 @@ void FixMSST::setup(int /*vflag*/) if ( v0_set == 0 ) { v0 = compute_vol(); v0_set = 1; - if (comm->me == 0) { - if ( screen ) fprintf(screen,"Fix MSST v0 = %12.5e\n", v0); - if ( logfile ) fprintf(logfile,"Fix MSST v0 = %12.5e\n", v0); - } + if (comm->me == 0) + utils::logmesg(lmp,fmt::format("Fix MSST v0 = {:.8g}\n", v0)); } if ( p0_set == 0 ) { p0 = p_current[direction]; p0_set = 1; - if ( comm->me == 0 ) { - if ( screen ) fprintf(screen,"Fix MSST p0 = %12.5e\n", p0); - if ( logfile ) fprintf(logfile,"Fix MSST p0 = %12.5e\n", p0); - } + if ( comm->me == 0 ) + utils::logmesg(lmp,fmt::format("Fix MSST p0 = {:.8g}\n", p0)); } if ( e0_set == 0 ) { e0 = compute_etotal(); e0_set = 1; - if ( comm->me == 0 ) { - if ( screen ) fprintf(screen,"Fix MSST e0 = to be %12.5e\n",e0); - if ( logfile ) fprintf(logfile,"Fix MSST e0 = to be %12.5e\n",e0); - } - + if ( comm->me == 0 ) + utils::logmesg(lmp,fmt::format("Fix MSST e0 = {:.8g}\n", e0)); } temperature->compute_vector(); @@ -415,16 +364,11 @@ void FixMSST::setup(int /*vflag*/) omega[direction]=-1*sqrt(fac1); double fac2 = omega[direction]/v0; - if ( comm->me == 0 && tscale != 1.0) { - if ( screen ) - fprintf(screen,"Fix MSST initial strain rate of %12.5e established " - "by reducing temperature by factor of %12.5e\n", - fac2,tscale); - if ( logfile ) - fprintf(logfile,"Fix MSST initial strain rate of %12.5e established " - "by reducing temperature by factor of %12.5e\n", - fac2,tscale); - } + if ( comm->me == 0 && tscale != 1.0) + utils::logmesg(lmp,fmt::format("Fix MSST initial strain rate of " + "{:.8g} established by reducing " + "temperature by factor of {:.8g}\n", + fac2,tscale)); for (int i = 0; i < atom->nlocal; i++) { if (mask[i] & groupbit) { for (int k = 0; k < 3; k++ ) { From fe12ea273457ca3ca5daeaa992589bc60826942d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 22:46:48 -0400 Subject: [PATCH 74/79] simplify compute creation --- src/SNAP/compute_snap.cpp | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 613fc1a862..7eb216a63d 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -212,19 +212,16 @@ void ComputeSnap::init() // find compute for reference energy - std::string id_pe = std::string("thermo_pe"); - int ipe = modify->find_compute(id_pe); + int ipe = modify->find_compute("thermo_pe"); if (ipe == -1) error->all(FLERR,"compute thermo_pe does not exist."); c_pe = modify->compute[ipe]; // add compute for reference virial tensor - std::string id_virial = std::string("snap_press"); - std::string pcmd = id_virial + " all pressure NULL virial"; - modify->add_compute(pcmd); + modify->add_compute("snap_press all pressure NULL virial"); - int ivirial = modify->find_compute(id_virial); + int ivirial = modify->find_compute("snap_press"); if (ivirial == -1) error->all(FLERR,"compute snap_press does not exist."); c_virial = modify->compute[ivirial]; From 1df59c4b95c39bd745d7bb5271bfb2df17b8ddf5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jul 2020 23:36:00 -0400 Subject: [PATCH 75/79] change lammps2pdb.pl to only ignore the first line of a data file. whitespace fixes --- tools/ch2lmp/lammps2pdb.pl | 770 ++++++++++++++++++------------------- 1 file changed, 385 insertions(+), 385 deletions(-) diff --git a/tools/ch2lmp/lammps2pdb.pl b/tools/ch2lmp/lammps2pdb.pl index f1180023a5..8668a556dd 100755 --- a/tools/ch2lmp/lammps2pdb.pl +++ b/tools/ch2lmp/lammps2pdb.pl @@ -1,31 +1,31 @@ #!/usr/bin/perl # -# program: lammps2pdb.pl -# author: Pieter J. in 't Veld -# pjintve@sandia.gov, veld@verizon.net -# date: September 3-4, 2004, April 23-25, 2005. -# purpose: Translation of lammps output into pdb format for use in -# conjunction with vmd +# program: lammps2pdb.pl +# author: Pieter J. in 't Veld +# pjintve@sandia.gov, veld@verizon.net +# date: September 3-4, 2004, April 23-25, 2005. +# purpose: Translation of lammps output into pdb format for use in +# conjunction with vmd # -# Notes: Copyright by author for Sandia National Laboratories -# 20040903 Conception date of v1.0: rudimentary script for collagen -# project. -# 20050423 Conception date of v2.0: -# - changed data access through indexing data directly on disk; -# - added all command line options -# 20050425 Corrected focussing to use a target molecule's moment of -# inertia to determine its principal axis: for computational -# ease, a 3D orientational vector is calculated from two 2D -# projections -# 20050701 Changed create_names() to loosen mass recognition criterion and -# corrected created_atom_ids() to properly deal with the end of -# the data stream. +# Notes: Copyright by author for Sandia National Laboratories +# 20040903 Conception date of v1.0: rudimentary script for collagen +# project. +# 20050423 Conception date of v2.0: +# - changed data access through indexing data directly on disk; +# - added all command line options +# 20050425 Corrected focussing to use a target molecule's moment of +# inertia to determine its principal axis: for computational +# ease, a 3D orientational vector is calculated from two 2D +# projections +# 20050701 Changed create_names() to loosen mass recognition criterion and +# corrected created_atom_ids() to properly deal with the end of +# the data stream. # subroutines sub test { - my $name = shift(@_); + my $name = shift(@_); printf("Error: file %s not found\n", $name) if (!scalar(stat($name))); return !scalar(stat($name)); @@ -34,24 +34,24 @@ sub initialize { - my $k = 0; - my @options = ("-help", "-nstart", "-dn", "-cut", "-repair", - "-units", "-quiet", "-nodetect", "-data", "-pbc", - "-focus", "-center", "-exclude"); - my @remarks = ("display this message", - "starting frame [-1]", - "frames to skip when creating multiple frames [0]", - "cut bonds crossing over box edge [off]", - "repair bonds [off]", - "dump file entries have units [off]", - "turn display information off", - "turn auto-detection of masses off", - "use data file other than project.data", - "apply periodic boundary to molecules []", - "molecules to focus on []", - "molecules to use as center of mass []", - "exclude molecules from output []"); - my @notes = ( + my $k = 0; + my @options = ("-help", "-nstart", "-dn", "-cut", "-repair", + "-units", "-quiet", "-nodetect", "-data", "-pbc", + "-focus", "-center", "-exclude"); + my @remarks = ("display this message", + "starting frame [-1]", + "frames to skip when creating multiple frames [0]", + "cut bonds crossing over box edge [off]", + "repair bonds [off]", + "dump file entries have units [off]", + "turn display information off", + "turn auto-detection of masses off", + "use data file other than project.data", + "apply periodic boundary to molecules []", + "molecules to focus on []", + "molecules to use as center of mass []", + "exclude molecules from output []"); + my @notes = ( "* Multiple frames are processed when dn > 0.", "* Only the last frame is converted when nstart < 0.", "* Focussing superceedes centering.", @@ -63,47 +63,47 @@ "* Uses project_ctrl.psf if available"); - $program = "lammps2pdb"; - $version = "2.2.5"; - $year = "2007"; - $cut = 0; - $repair = 0; - $units = 0; - $info = 1; - $nstart = -1; - $dn = 0; - $detect = 1; + $program = "lammps2pdb"; + $version = "2.2.5"; + $year = "2007"; + $cut = 0; + $repair = 0; + $units = 0; + $info = 1; + $nstart = -1; + $dn = 0; + $detect = 1; foreach (@ARGV) { if (substr($_, 0, 1) eq "-") { - my $k = 0; - my @arg = split("="); - my $switch = (($arg[1] eq "")||($arg[1] eq "on")||($arg[1]!=0)); - $arg[0] = lc($arg[0]); - foreach (@options) - { - last if ($arg[0] eq substr($_, 0, length($arg[0]))); - ++$k; - } - $help = 1 if (!$k--); - $nstart = $arg[1] if (!$k--); - $dn = $arg[1] if (!$k--); - $cut = $switch if (!$k--); - $repair = $switch if (!$k--); - $units = $switch if (!$k--); - $info = $switch ? 0 : 1 if (!$k--); - $detect = $switch ? 0 : 1 if (!$k--); - $data_name = $arg[1] if (!$k--); - if (!$k--) { - if ($switch) { $pbc{ALL} = 1; } - else { foreach (split(",",$arg[1])) { $pbc{uc($_)} = 1; }}} - if (!$k--) { foreach (split(",",$arg[1])) { $focus{uc($_)} = uc($_);}} - if (!$k--) { foreach (split(",",$arg[1])) { $center{uc($_)} = uc($_);}} - if (!$k--) { foreach (split(",",$arg[1])) { $exclude{uc($_)}=uc($_);}} + my $k = 0; + my @arg = split("="); + my $switch = (($arg[1] eq "")||($arg[1] eq "on")||($arg[1]!=0)); + $arg[0] = lc($arg[0]); + foreach (@options) + { + last if ($arg[0] eq substr($_, 0, length($arg[0]))); + ++$k; + } + $help = 1 if (!$k--); + $nstart = $arg[1] if (!$k--); + $dn = $arg[1] if (!$k--); + $cut = $switch if (!$k--); + $repair = $switch if (!$k--); + $units = $switch if (!$k--); + $info = $switch ? 0 : 1 if (!$k--); + $detect = $switch ? 0 : 1 if (!$k--); + $data_name = $arg[1] if (!$k--); + if (!$k--) { + if ($switch) { $pbc{ALL} = 1; } + else { foreach (split(",",$arg[1])) { $pbc{uc($_)} = 1; }}} + if (!$k--) { foreach (split(",",$arg[1])) { $focus{uc($_)} = uc($_);}} + if (!$k--) { foreach (split(",",$arg[1])) { $center{uc($_)} = uc($_);}} + if (!$k--) { foreach (split(",",$arg[1])) { $exclude{uc($_)}=uc($_);}} } - else { $project = $_ if (!$k++); } + else { $project = $_ if (!$k++); } } if (($k<1)||$help) { @@ -113,7 +113,7 @@ printf("Options:\n"); for (my $i=0; $iabs($_[3])); @@ -230,18 +230,18 @@ } - sub V_Sort # sort on descending absolute - { # value - my @v = @_; + sub V_Sort # sort on descending absolute + { # value + my @v = @_; for (my $i=0; $i=0); - @v[$i,$i+1,$i+2]= @v[$j,$j+1,$j+2]; - @v[$j,$j+1,$j+2]= @u; + my @u = @v[$i, $i+1, $i+2]; + next if (V_Cmp(@u, @v[$j, $j+1, $j+2])>=0); + @v[$i,$i+1,$i+2]= @v[$j,$j+1,$j+2]; + @v[$j,$j+1,$j+2]= @u; } } return @v; @@ -250,7 +250,7 @@ # Matrix routines - sub M_String # M_String(@A) + sub M_String # M_String(@A) { my @M; @@ -265,31 +265,31 @@ } - sub M_Transpose # M_Transpose(@A) = (@A)^t; + sub M_Transpose # M_Transpose(@A) = (@A)^t; { return (@_[0], @_[3], @_[6], @_[1], @_[4], @_[7], @_[2], @_[5], @_[8]); } - sub M_Dot # M_Dot(@A, @B) = @A . @B; + sub M_Dot # M_Dot(@A, @B) = @A . @B; { return ( V_Dot(@_[0,1,2], @_[ 9,12,15]), V_Dot(@_[0,1,2], @_[10,13,16]), - V_Dot(@_[0,1,2], @_[11,14,17]), + V_Dot(@_[0,1,2], @_[11,14,17]), V_Dot(@_[3,4,5], @_[ 9,12,15]), V_Dot(@_[3,4,5], @_[10,13,16]), - V_Dot(@_[3,4,5], @_[11,14,17]), + V_Dot(@_[3,4,5], @_[11,14,17]), V_Dot(@_[6,7,8], @_[ 9,12,15]), V_Dot(@_[6,7,8], @_[10,13,16]), - V_Dot(@_[6,7,8], @_[11,14,17])); + V_Dot(@_[6,7,8], @_[11,14,17])); } - sub M_Det # M_Det(@A) = | @A | + sub M_Det # M_Det(@A) = | @A | { return V_Dot(@_[0,1,2], V_Cross(@_[3,4,5], @_[6,7,8])); } - sub M_Mult # M_Mult($a, @A) = $a * @A + sub M_Mult # M_Mult($a, @A) = $a * @A { return ( @_[0]*@_[1], @_[0]*@_[2], @_[0]*@_[3], @@ -302,15 +302,15 @@ sub PI { return 4*atan2(1,1); } - sub M_Rotate # M_Rotate($n, $alpha) = @R_$n; - { # vmd convention - my $n = shift(@_); - my $alpha = shift(@_)*PI()/180; - my $cos = cos($alpha); - my $sin = sin($alpha); + sub M_Rotate # M_Rotate($n, $alpha) = @R_$n; + { # vmd convention + my $n = shift(@_); + my $alpha = shift(@_)*PI()/180; + my $cos = cos($alpha); + my $sin = sin($alpha); - $cos = 0 if (abs($cos)<1e-16); - $sin = 0 if (abs($sin)<1e-16); + $cos = 0 if (abs($cos)<1e-16); + $sin = 0 if (abs($sin)<1e-16); return (1,0,0, 0,$cos,-$sin, 0,$sin,$cos) if ($n==0); # around x-axis return ($cos,0,$sin, 0,1,0, -$sin,0,$cos) if ($n==1); # around y-axis return ($cos,-$sin,0, $sin,$cos,0, 0,0,1) if ($n==2); # around z-axis @@ -318,28 +318,28 @@ } - sub M_RotateNormal # returns R.(1,0,0) = @a/|@a|; + sub M_RotateNormal # returns R.(1,0,0) = @a/|@a|; { - my @R = M_Unit(); - my @n = V_Mult(1.0/sqrt(V_Dot(@_[0,1,2], @_)), @_); - my $sina = $n[1]<0 ? -sqrt($n[1]*$n[1]+$n[2]*$n[2]) : - sqrt($n[1]*$n[1]+$n[2]*$n[2]); + my @R = M_Unit(); + my @n = V_Mult(1.0/sqrt(V_Dot(@_[0,1,2], @_)), @_); + my $sina = $n[1]<0 ? -sqrt($n[1]*$n[1]+$n[2]*$n[2]) : + sqrt($n[1]*$n[1]+$n[2]*$n[2]); if ($sina) { - my $cosa = $n[0]; - my $cosb = $n[1]/$sina; - my $sinb = $n[2]/$sina; - @R = ( - $cosa ,-$sina , 0, - $cosb*$sina, $cosb*$cosa, -$sinb, - $sinb*$sina, $sinb*$cosa, $cosb); + my $cosa = $n[0]; + my $cosb = $n[1]/$sina; + my $sinb = $n[2]/$sina; + @R = ( + $cosa ,-$sina , 0, + $cosb*$sina, $cosb*$cosa, -$sinb, + $sinb*$sina, $sinb*$cosa, $cosb); } return @R; } - sub MV_Dot # MV_Dot(@A, @b) = @A . @b; + sub MV_Dot # MV_Dot(@A, @b) = @A . @b; { return (V_Dot(@_[0,1,2], @_[9,10,11]), V_Dot(@_[3,4,5], @_[9,10,11]), V_Dot(@_[6,7,8], @_[9,10,11])); @@ -348,21 +348,21 @@ sub M_Sweep { - my @M = @_; + my @M = @_; for (my $i=0; $i<3; ++$i) { - @M = V_Sort(@M); - my @v = splice(@M, 3*$i, 3); + @M = V_Sort(@M); + my @v = splice(@M, 3*$i, 3); if (abs($v[$i])>1e-10) { - @v = V_Mult(1/$v[$i], @v); - @M[0,1,2] = V_Subtr(@M[0,1,2], V_Mult($M[$i], @v)); - @M[3,4,5] = V_Subtr(@M[3,4,5], V_Mult($M[$i+3], @v)); + @v = V_Mult(1/$v[$i], @v); + @M[0,1,2] = V_Subtr(@M[0,1,2], V_Mult($M[$i], @v)); + @M[3,4,5] = V_Subtr(@M[3,4,5], V_Mult($M[$i+3], @v)); } - @M = (@v, @M) if ($i==0); - @M = (@M[0,1,2], @v, @M[3,4,5]) if ($i==1); - @M = (@M, @v) if ($i==2); + @M = (@v, @M) if ($i==0); + @M = (@M[0,1,2], @v, @M[3,4,5]) if ($i==1); + @M = (@M, @v) if ($i==2); } return V_Round(@M); } @@ -370,36 +370,36 @@ # Complex routines - sub C_Add # z = z1 + z2 + sub C_Add # z = z1 + z2 { return (@_[0]+@_[2], @_[1]+@_[3]); } - sub C_Subtr # z = z1 - z2 + sub C_Subtr # z = z1 - z2 { return (@_[0]-@_[2], @_[1]-@_[3]); } - sub C_Mult # z = z1 * z2 + sub C_Mult # z = z1 * z2 { return (@_[0]*@_[2]-@_[1]*@_[3], @_[0]*@_[3]+@_[2]*@_[1]); } - sub C_Div # z = z1 / z2 + sub C_Div # z = z1 / z2 { - my $num = @_[2]*@_[2]+@_[3]*@_[3]; + my $num = @_[2]*@_[2]+@_[3]*@_[3]; return ((@_[0]*@_[2]+@_[1]*@_[3])/$num, (@_[1]*@_[2]-@_[0]*@_[3])/$num); } - sub C_Pow # z = z1 ^ a + sub C_Pow # z = z1 ^ a { - my $r = (sqrt(@_[0]*@_[0]+@_[1]*@_[1]))**@_[2]; - my $a = @_[2]*atan2(@_[1], @_[0]); + my $r = (sqrt(@_[0]*@_[0]+@_[1]*@_[1]))**@_[2]; + my $a = @_[2]*atan2(@_[1], @_[0]); return ($r*cos($a), $r*sin($a)); } @@ -433,16 +433,16 @@ sub R_Sort { - my $n = scalar(@_); + my $n = scalar(@_); for (my $i=0; $i<$n-2; $i+=2) { for (my $j=$i+2; $j<$n; $j+=2) { - if (@_[$j]<@_[$i]) { - my @t = @_[$i,$i+1]; @_[$i,$i+1] = @_[$j,$j+1]; @_[$j,$j+1] = @t; } - else { if ((@_[$j]==@_[$i])&&(@_[$j+1]<@_[$i+1])) { - my @t = @_[$i,$i+1]; @_[$i,$i+1] = @_[$j,$j+1]; @_[$j,$j+1] = @t; } } + if (@_[$j]<@_[$i]) { + my @t = @_[$i,$i+1]; @_[$i,$i+1] = @_[$j,$j+1]; @_[$j,$j+1] = @t; } + else { if ((@_[$j]==@_[$i])&&(@_[$j+1]<@_[$i+1])) { + my @t = @_[$i,$i+1]; @_[$i,$i+1] = @_[$j,$j+1]; @_[$j,$j+1] = @t; } } } } return @_; @@ -459,8 +459,8 @@ sub R_Second { return R_First(@_) if (abs(@_[2]<1e-14)); - my @z = (-@_[1]/@_[2]/2.0, 0); - my @root = C_Correct(C_Pow(($z[0]*$z[0]-@_[0]/@_[2], 0), 1/2)); + my @z = (-@_[1]/@_[2]/2.0, 0); + my @root = C_Correct(C_Pow(($z[0]*$z[0]-@_[0]/@_[2], 0), 1/2)); return (C_Zero(C_Subtr(@z, @root)), C_Zero(C_Add(@z, @root))); } @@ -468,27 +468,27 @@ sub R_Third { return R_Second(@_) if (abs(@_[3])<1e-14); - my $c3 = 3*@_[3]; - my $f1 = @_[1]*$c3-@_[2]*@_[2]; - my $f2 = 0.5*@_[2]*(3*$f1+@_[2]*@_[2])-1.5*@_[0]*$c3*$c3; - my $f3 = -@_[2]/$c3; - my @A = (0, 0); - my @B = (0, 0); - my @z1 = (0.5, 0.5*sqrt(3)); - my @z2 = C_Conj(@z1); + my $c3 = 3*@_[3]; + my $f1 = @_[1]*$c3-@_[2]*@_[2]; + my $f2 = 0.5*@_[2]*(3*$f1+@_[2]*@_[2])-1.5*@_[0]*$c3*$c3; + my $f3 = -@_[2]/$c3; + my @A = (0, 0); + my @B = (0, 0); + my @z1 = (0.5, 0.5*sqrt(3)); + my @z2 = C_Conj(@z1); - if (abs($f1)<1e-3) { # limit f1 -> 0 - @A = ($f2<0 ? abs(2*$f2)**(1/3) : 0, 0); } + if (abs($f1)<1e-3) { # limit f1 -> 0 + @A = ($f2<0 ? abs(2*$f2)**(1/3) : 0, 0); } else { - if (abs($f2)<1e-14) { # limit f2 -> 0 - my $f = sqrt(abs($f1))/$c3; - @A = $f1<0 ? (-$f*$z1[1], 0.5*$f) : ($f, 0); - @B = $f1<0 ? (-$A[0], $A[1]) : ($f, 0); } + if (abs($f2)<1e-14) { # limit f2 -> 0 + my $f = sqrt(abs($f1))/$c3; + @A = $f1<0 ? (-$f*$z1[1], 0.5*$f) : ($f, 0); + @B = $f1<0 ? (-$A[0], $A[1]) : ($f, 0); } else { - @B = C_Pow(C_Add(($f2, 0), - C_Pow(($f1*$f1*$f1+$f2*$f2, 0), 1/2)), 1/3); - @A = C_Div(($f1/$c3, 0), @B); - @B = ($B[0]/$c3, $B[1]/$c3); } } + @B = C_Pow(C_Add(($f2, 0), + C_Pow(($f1*$f1*$f1+$f2*$f2, 0), 1/2)), 1/3); + @A = C_Div(($f1/$c3, 0), @B); + @B = ($B[0]/$c3, $B[1]/$c3); } } return R_Sort( C_Zero(C_Add(($f3, 0), C_Subtr(C_Mult(@z1, @A), C_Mult(@z2, @B)))), C_Zero(C_Add(($f3, 0), C_Subtr(C_Mult(@z2, @A), C_Mult(@z1, @B)))), @@ -500,8 +500,8 @@ sub advance_read { - my $input = shift; - my $dlines = shift; + my $input = shift; + my $dlines = shift; my $read; while ($dlines--) { $read = <$input>; } @@ -511,7 +511,7 @@ sub rewind_read { - my $input = shift; + my $input = shift; seek($input, 0, SEEK_SET); } @@ -519,11 +519,11 @@ # create crossreference tables - sub create_psf_index # make an index of id - { # locations - my @psf_ids = ("!NATOM","!NBOND:","!NTHETA:","!NPHI:","!NIMPHI:"); - my @ids = (atoms, bonds, angles, dihedrals, impropers); - my $k = 0; + sub create_psf_index # make an index of id + { # locations + my @psf_ids = ("!NATOM","!NBOND:","!NTHETA:","!NPHI:","!NIMPHI:"); + my @ids = (atoms, bonds, angles, dihedrals, impropers); + my $k = 0; my %hash; printf("Info: creating PSF index\n") if ($info); @@ -532,20 +532,20 @@ while () { chop(); - my @tmp = split(" "); - my $n = $hash{$tmp[1]}; - $PSFIndex{$n} = tell(PSF_CTRL)." ".$tmp[0] if ($n ne ""); + my @tmp = split(" "); + my $n = $hash{$tmp[1]}; + $PSFIndex{$n} = tell(PSF_CTRL)." ".$tmp[0] if ($n ne ""); } } - sub psf_goto # goto $ident in + sub psf_goto # goto $ident in { create_psf_index() if (!scalar(%PSFIndex)); - my $id = shift(@_); - my @n = split(" ", $PSFIndex{$id}); + my $id = shift(@_); + my @n = split(" ", $PSFIndex{$id}); - @PSFBuffer = (); + @PSFBuffer = (); if (!scalar(@n)) { printf("Warning: PSF index for $id not found\n"); @@ -559,14 +559,14 @@ sub psf_get { - @PSFBuffer = split(" ", ) if (!scalar(@PSFBuffer)); + @PSFBuffer = split(" ", ) if (!scalar(@PSFBuffer)); return splice(@PSFBuffer, 0, shift(@_)); } sub create_data_index { - my $init = 3; + my $init = 3; my @tmp; my $id; my %hash; @@ -574,33 +574,33 @@ foreach ((masses,atoms,bonds,angles,dihedrals,impropers)) { $hash{$_}=$_; } open(DATA, "<".$data_name); - for (my $i=0; $i<2; ++$i) { my $tmp = ; } # skip first two lines - while ($init&&!eof(DATA)) # interpret header + my $tmp = ; # skip first line + while ($init&&!eof(DATA)) # interpret header { - @tmp = split(" ", ); + @tmp = split(" ", ); --$init if (!scalar(@tmp)); foreach (@tmp) { $_ = lc($_); } - $tmp[1] = masses if ($tmp[1]." ".$tmp[2] eq "atom types"); - $L[0] = $tmp[0]." ".($tmp[1]-$tmp[0]) - if (join(" ",@tmp[2,3]) eq "xlo xhi"); - $L[1] = $tmp[0]." ".($tmp[1]-$tmp[0]) - if (join(" ",@tmp[2,3]) eq "ylo yhi"); - $L[2] = $tmp[0]." ".($tmp[1]-$tmp[0]) - if (join(" ",@tmp[2,3]) eq "zlo zhi"); - if (($id = $hash{$tmp[1]}) ne "") { $size{$id} = $tmp[0]; } + $tmp[1] = masses if ($tmp[1]." ".$tmp[2] eq "atom types"); + $L[0] = $tmp[0]." ".($tmp[1]-$tmp[0]) + if (join(" ",@tmp[2,3]) eq "xlo xhi"); + $L[1] = $tmp[0]." ".($tmp[1]-$tmp[0]) + if (join(" ",@tmp[2,3]) eq "ylo yhi"); + $L[2] = $tmp[0]." ".($tmp[1]-$tmp[0]) + if (join(" ",@tmp[2,3]) eq "zlo zhi"); + if (($id = $hash{$tmp[1]}) ne "") { $size{$id} = $tmp[0]; } } - @l = (); + @l = (); for (my $i=0; $i<3; ++$i) { - @tmp = split(" ", $L[$i]); - $l[$i] = $tmp[0]; - $l[$i+3] = $tmp[1]; + @tmp = split(" ", $L[$i]); + $l[$i] = $tmp[0]; + $l[$i+3] = $tmp[1]; } - while (!eof(DATA)) # interpret data + while (!eof(DATA)) # interpret data { - @tmp = split(" ", ); - my $skip = if (($id = $hash{lc($tmp[0])}) ne ""); - $DATAIndex{$id} = tell(DATA)." ".$size{$id} if ($id ne ""); + @tmp = split(" ", ); + my $skip = if (($id = $hash{lc($tmp[0])}) ne ""); + $DATAIndex{$id} = tell(DATA)." ".$size{$id} if ($id ne ""); } } @@ -608,8 +608,8 @@ sub goto_data { create_data_index() if (!scalar(%DATAIndex)); - my $id = shift(@_); - my @n = split(" ", $DATAIndex{$id}); + my $id = shift(@_); + my @n = split(" ", $DATAIndex{$id}); if (!scalar(@n)) { @@ -627,27 +627,27 @@ sub create_names { return if (scalar(@names)); - my $n = goto_data(masses); - my @mass = (1, 12, 14, 16, 32.1, 4, 20.2, 40.1, 65.4, - 55.8, 31, 35.5, 23, 24.3, 39.1, 28.1); - my @name = ("H", "C", "N", "O", "S", "HE", "NE", "CA", - "ZN", "FE", "P", "CL", "NA", "MG", "K", "SI"); - my @unknown = ("X", "Y", "Z"); - my @letter = ("X", "Y", "Z", "P", "Q", "R", "S", "A", "B", "C"); - my $k = 0; + my $n = goto_data(masses); + my @mass = (1, 12, 14, 16, 32.1, 4, 20.2, 40.1, 65.4, + 55.8, 31, 35.5, 23, 24.3, 39.1, 28.1); + my @name = ("H", "C", "N", "O", "S", "HE", "NE", "CA", + "ZN", "FE", "P", "CL", "NA", "MG", "K", "SI"); + my @unknown = ("X", "Y", "Z"); + my @letter = ("X", "Y", "Z", "P", "Q", "R", "S", "A", "B", "C"); + my $k = 0; my %atom; - $names[0] = ""; + $names[0] = ""; foreach (@mass) { $atom{$_} = shift(@name); } for (my $i=1; $i<=$n; ++$i) { - my @tmp = split(" ", ); - my $j = $tmp[0]; - $tmp[1] = int($tmp[1]*10+0.5)/10; + my @tmp = split(" ", ); + my $j = $tmp[0]; + $tmp[1] = int($tmp[1]*10+0.5)/10; if ((($names[$j] = $atom{$masses[$j] = $tmp[1]}) eq "")||!$detect) { - $names[$j] = $letter[$k].$unknown[0]; - if (++$k>9) { $k = 0; shift(@unknown); } + $names[$j] = $letter[$k].$unknown[0]; + if (++$k>9) { $k = 0; shift(@unknown); } } } } @@ -655,16 +655,16 @@ sub create_position { - my @data = @_; - my $p = $data[1]." ".$data[2]; + my @data = @_; + my $p = $data[1]." ".$data[2]; my $k; for ($k=0; ($k) if ($i<$n); - $traject[$i] = create_position(@data) if ($i<$n); # positions - if ($i<$n ? ($mol[$i+1] = $data[1])!=$last : 1) # residues + @data = split(" ", ) if ($i<$n); + $traject[$i] = create_position(@data) if ($i<$n); # positions + if ($i<$n ? ($mol[$i+1] = $data[1])!=$last : 1) # residues { - if ((($tmp = $link{$id = join(" ", sort(split(" ", $id)))}) eq "")&& - (($tmp = $special{$id}) eq "")) - { - $link{$id} = - $tmp = "R".($res<10 ? "0" : "").$res; - ++$res; - } - $cluster[$last] = "PROT"; - $cluster[$last] = "WATR" if ($tmp eq "HOH"); - $cluster[$last] = "SALT" if ($tmp eq "ION"); - $residue[$last] = $tmp; - $last = $data[1]; - $id = ""; + if ((($tmp = $link{$id = join(" ", sort(split(" ", $id)))}) eq "")&& + (($tmp = $special{$id}) eq "")) + { + $link{$id} = + $tmp = "R".($res<10 ? "0" : "").$res; + ++$res; + } + $cluster[$last] = "PROT"; + $cluster[$last] = "WATR" if ($tmp eq "HOH"); + $cluster[$last] = "SALT" if ($tmp eq "ION"); + $residue[$last] = $tmp; + $last = $data[1]; + $id = ""; } - $id = join(" ", $id, $names[$data[2]]); + $id = join(" ", $id, $names[$data[2]]); } } sub crossover { - my @d = V_Subtr((split(" ", $position[@_[0]]))[0,1,2], - (split(" ", $position[@_[1]]))[0,1,2]); + my @d = V_Subtr((split(" ", $position[@_[0]]))[0,1,2], + (split(" ", $position[@_[1]]))[0,1,2]); - $d[0] /= $l[3]; - $d[1] /= $l[4]; - $d[2] /= $l[5]; + $d[0] /= $l[3]; + $d[1] /= $l[4]; + $d[2] /= $l[5]; return (($d[0]<-0.5)||($d[0]>=0.5)||($d[1]<-0.5)||($d[1]>=0.5)|| ($d[2]<-0.5)||($d[2]>=0.5)); } @@ -728,11 +728,11 @@ sub delete_crossovers { - my $n = scalar(@bonds); - my $i = 0; + my $n = scalar(@bonds); + my $i = 0; printf("Info: deleting crossover bonds\n") if ($info); - while ($i<$n) # take out crossovers + while ($i<$n) # take out crossovers { if (crossover(split(" ", $bonds[$i]))) { splice(@bonds, $i, 1); --$n; } else { ++$i; } @@ -742,15 +742,15 @@ sub delete_exclude { - my $n = scalar(@bonds); - my $i = 0; + my $n = scalar(@bonds); + my $i = 0; printf("Info: deleting excluded bonds\n") if ($info); while ($i<$n) { - my $m = $mol[(split(" ", $bonds[$i]))[0]+1]; + my $m = $mol[(split(" ", $bonds[$i]))[0]+1]; if (($exclude{$m} ne "")||($exclude{$residue[$m]} ne "") - ||($exclude{$cluster[$m]} ne "")) { splice(@bonds, $i, 1); --$n; } + ||($exclude{$cluster[$m]} ne "")) { splice(@bonds, $i, 1); --$n; } else { ++$i; } } } @@ -758,13 +758,13 @@ sub create_bonds { - my $n = goto_data(bonds); + my $n = goto_data(bonds); printf("Info: creating bonds\n") if ($info); for (my $i=0; $i<$n; ++$i) { - my @arg = split(" ", ); - $bonds[$i] = ($arg[2]-1)." ".($arg[3]-1); + my @arg = split(" ", ); + $bonds[$i] = ($arg[2]-1)." ".($arg[3]-1); } } @@ -773,11 +773,11 @@ sub advance_traject { - my $subject = "item: ".lc(shift(@_)); - my $advance = 1; + my $subject = "item: ".lc(shift(@_)); + my $advance = 1; while (!eof(TRAJECT)&&(substr(lc(join(" ", split(" ", ))), - 0,length($subject)) ne $subject)) {} + 0,length($subject)) ne $subject)) {} } @@ -787,21 +787,21 @@ my @l; advance_traject("timestep"); - my $timestep = (split(" ", ))[0]; + my $timestep = (split(" ", ))[0]; advance_traject("number of atoms"); - my $n = (split(" ", ))[0]; + my $n = (split(" ", ))[0]; advance_traject("box bounds"); for (my $i=0; $i<3; ++$i) { - my @data = split(" ", ); - $box[$i] = $data[0]; # box edge - $l[$i] = $data[1]-$data[0]; # box length + my @data = split(" ", ); + $box[$i] = $data[0]; # box edge + $l[$i] = $data[1]-$data[0]; # box length } advance_traject("atoms"); for (my $i=0; $i<$n; ++$i) { - my @data = split(" ", ); # read data - $traject[$data[0]-1] = join(" ", @data); # store data in order + my @data = split(" ", ); # read data + $traject[$data[0]-1] = join(" ", @data); # store data in order } return ($timestep, $n, @box, @l); } @@ -809,15 +809,15 @@ # pdb format - sub eigen_vector # eigen_vector(@A, $l) + sub eigen_vector # eigen_vector(@A, $l) { - my @A = splice(@_,0,9); - my $l = shift(@_); + my @A = splice(@_,0,9); + my $l = shift(@_); - $A[0] -= $l; - $A[4] -= $l; - $A[8] -= $l; - @A = M_Sweep(@A); + $A[0] -= $l; + $A[4] -= $l; + $A[8] -= $l; + @A = M_Sweep(@A); return V_Norm(-$A[2], -$A[5], 1) if (($A[0]==1)&&($A[4]==1)); return V_Norm(-$A[1], 1, -$A[7]) if (($A[0]==1)&&($A[8]==1)); return V_Norm(1, -$A[3], -$A[6]) if (($A[4]==1)&&($A[8]==1)); @@ -830,54 +830,54 @@ sub pdb_inertia { - my @s = ( + my @s = ( @_[3]-@_[0]*@_[0], @_[4]-@_[1]*@_[1], @_[5]-@_[2]*@_[2], @_[6]-@_[0]*@_[1], @_[7]-@_[0]*@_[2], @_[8]-@_[1]*@_[2]); - my @c = ( - ($s[0]+$s[1])*(($s[0]+$s[2])*($s[1]+$s[2])-$s[3]*$s[3]) # c0 + my @c = ( + ($s[0]+$s[1])*(($s[0]+$s[2])*($s[1]+$s[2])-$s[3]*$s[3]) # c0 -$s[5]*($s[3]*$s[4]+($s[1]+$s[2])*$s[5]) - -$s[4]*(($s[0]+$s[2])*$s[4]+$s[3]*$s[5]), - -($s[0]+$s[2])*($s[1]+$s[2])-($s[0]+$s[1])*($s[0]+$s[1]+2*$s[2]) # c1 + -$s[4]*(($s[0]+$s[2])*$s[4]+$s[3]*$s[5]), + -($s[0]+$s[2])*($s[1]+$s[2])-($s[0]+$s[1])*($s[0]+$s[1]+2*$s[2]) # c1 +$s[3]*$s[3]+$s[4]*$s[4]+$s[5]*$s[5], - 2*($s[0]+$s[1]+$s[2]), # c2 - -1); # c3 - my @sol = R_Third(@c); - my @M = ($s[1]+$s[2], -$s[3], -$s[4], - -$s[3], $s[0]+$s[2], -$s[5], - -$s[4], -$s[5], $s[0]+$s[1]); - my @a = eigen_vector(@M, $sol[0]); - my @b = eigen_vector(@M, $sol[2]); - my @A = M_Transpose(M_RotateNormal(@a)); - my @B = M_Dot(M_RotateNormal(0,1,0), - M_Transpose(M_RotateNormal(MV_Dot(@A,@b)))); + 2*($s[0]+$s[1]+$s[2]), # c2 + -1); # c3 + my @sol = R_Third(@c); + my @M = ($s[1]+$s[2], -$s[3], -$s[4], + -$s[3], $s[0]+$s[2], -$s[5], + -$s[4], -$s[5], $s[0]+$s[1]); + my @a = eigen_vector(@M, $sol[0]); + my @b = eigen_vector(@M, $sol[2]); + my @A = M_Transpose(M_RotateNormal(@a)); + my @B = M_Dot(M_RotateNormal(0,1,0), + M_Transpose(M_RotateNormal(MV_Dot(@A,@b)))); return M_Dot(@B, @A); } - sub pdb_focus # using moment of inertia + sub pdb_focus # using moment of inertia { - my @R = pdb_inertia(@_); + my @R = pdb_inertia(@_); printf("Info: focussing\n") if ($info); foreach (@position) { - my @p = split(" "); - $_ = join(" ", MV_Dot(@R, @p[0,1,2]), @p[3,4]); + my @p = split(" "); + $_ = join(" ", MV_Dot(@R, @p[0,1,2]), @p[3,4]); } } - sub pdb_center + sub pdb_center { - my @c = splice(@_, 0, 3); + my @c = splice(@_, 0, 3); printf("Info: centering\n") if ($info); - @l[0,1,2] = V_Mult(-1/2, @l[3,4,5]); + @l[0,1,2] = V_Mult(-1/2, @l[3,4,5]); foreach (@position) { - my @p = split(" "); - $_ = join(" ", V_Subtr(@p[0,1,2], @c), @p[3,4]); + my @p = split(" "); + $_ = join(" ", V_Subtr(@p[0,1,2], @c), @p[3,4]); } } @@ -887,9 +887,9 @@ printf("Info: applying periodicity\n") if ($info); foreach (@position) { - my @p = split(" "); - my $m = $mol[$p[3]]; - $_ = join(" ", V_PBC(@p[0,1,2], @l[3,4,5]), @p[3,4]) + my @p = split(" "); + my $m = $mol[$p[3]]; + $_ = join(" ", V_PBC(@p[0,1,2], @l[3,4,5]), @p[3,4]) if ($pbc{ALL}||$pbc{$m}||$pbc{$residue[$m]}||$pbc{$cluster[$m]}); } } @@ -901,54 +901,54 @@ printf("Info: repairing bonds\n") if ($info); foreach (@bonds) { - my @b = split(" "); - my @p = split(" ", $position[$b[0]]); - my @q = split(" ", $position[$b[1]]); - $position[$b[1]] = join(" ", V_Add(@p[0,1,2], V_PBC( - V_Subtr(@q[0,1,2], @p[0,1,2]), @l[3,4,5])), @q[3,4]); + my @b = split(" "); + my @p = split(" ", $position[$b[0]]); + my @q = split(" ", $position[$b[1]]); + $position[$b[1]] = join(" ", V_Add(@p[0,1,2], V_PBC( + V_Subtr(@q[0,1,2], @p[0,1,2]), @l[3,4,5])), @q[3,4]); } } sub pdb_positions { - my @m = (0,0,0,0,0,0,0,0,0); - my $nmass = 0; - my $i = 0; + my @m = (0,0,0,0,0,0,0,0,0); + my $nmass = 0; + my $i = 0; my $mass; my @p; my $d; foreach (@traject) { - my @arg = split(" "); - my $m = $mol[$arg[0]]; + my @arg = split(" "); + my $m = $mol[$arg[0]]; next if (($exclude{$m} ne "")||($exclude{$residue[$m]} ne "") - ||($exclude{$cluster[$m]} ne "")); + ||($exclude{$cluster[$m]} ne "")); if ($units) { - $p[0] = $arg[2]+$arg[5]*$l[3]; - $p[1] = $arg[3]+$arg[6]*$l[4]; - $p[2] = $arg[4]+$arg[7]*$l[5]; + $p[0] = $arg[2]+$arg[5]*$l[3]; + $p[1] = $arg[3]+$arg[6]*$l[4]; + $p[2] = $arg[4]+$arg[7]*$l[5]; } else { - $p[0] = $l[0]+($arg[2]+$arg[5])*$l[3]; - $p[1] = $l[1]+($arg[3]+$arg[6])*$l[4]; - $p[2] = $l[2]+($arg[4]+$arg[7])*$l[5]; + $p[0] = $l[0]+($arg[2]+$arg[5])*$l[3]; + $p[1] = $l[1]+($arg[3]+$arg[6])*$l[4]; + $p[2] = $l[2]+($arg[4]+$arg[7])*$l[5]; } - $position[$i++] = join(" ", @p, $arg[0], $arg[1]); + $position[$i++] = join(" ", @p, $arg[0], $arg[1]); next if (($center{$m} eq "")&&($center{$cluster[$m]} eq "")); - $nmass += $mass = $masses[$arg[1]]; # inertia necessities: - $m[0] += $d = $mass*$p[0]; # - $m[3] += $d*$p[0]; # - $m[6] += $d*$p[1]; # - $m[7] += $d*$p[2]; # - $m[1] += $d = $mass*$p[1]; # - $m[4] += $d*$p[1]; # - $m[8] += $d*$p[2]; # - $m[2] += $d = $mass*$p[2]; # - $m[5] += $d*$p[2]; # + $nmass += $mass = $masses[$arg[1]]; # inertia necessities: + $m[0] += $d = $mass*$p[0]; # + $m[3] += $d*$p[0]; # + $m[6] += $d*$p[1]; # + $m[7] += $d*$p[2]; # + $m[1] += $d = $mass*$p[1]; # + $m[4] += $d*$p[1]; # + $m[8] += $d*$p[2]; # + $m[2] += $d = $mass*$p[2]; # + $m[5] += $d*$p[2]; # } pdb_center(M_Mult(1/$nmass, @m)) if ($nmass); pdb_focus(M_Mult(1/$nmass, @m)) if ($nmass && scalar(%focus)); @@ -978,9 +978,9 @@ sub pdb_atoms { - my $n = 0; - my $l = 0; - my $last = 0; + my $n = 0; + my $l = 0; + my $last = 0; my @base; pdb_positions(); @@ -989,29 +989,29 @@ if ($info); foreach (@position) { - my @p = split(" "); - my $nres = $mol[$p[3]]; - my @psf = split(" ", advance_read(PSF_CTRL, $p[3]-$l)) - if ($psf_ctrl); - @base = @p[0,1,2] if ($last!=$nres); - #@p = V_Add(V_PBC(V_Subtr(@p, @base), @l[3,4,5]), @l); + my @p = split(" "); + my $nres = $mol[$p[3]]; + my @psf = split(" ", advance_read(PSF_CTRL, $p[3]-$l)) + if ($psf_ctrl); + @base = @p[0,1,2] if ($last!=$nres); + #@p = V_Add(V_PBC(V_Subtr(@p, @base), @l[3,4,5]), @l); foreach (@p) { $_ = 0 if (abs($_)<1e-4); } - printf(PDB "ATOM "); # pdb command - printf(PDB "%6.6s ", ++$n); # atom number + printf(PDB "ATOM "); # pdb command + printf(PDB "%6.6s ", ++$n); # atom number printf(PDB "%-3.3s ", - $psf_ctrl ? $psf[4] : $names[$p[4]]); # atom name + $psf_ctrl ? $psf[4] : $names[$p[4]]); # atom name printf(PDB "%-3.3s ", - $psf_ctrl ? $psf[3] : $residue[$nres]); # residue name - printf(PDB "%5.5s ", $nres); # residue number - printf(PDB "%3.3s ", ""); # empty placeholder + $psf_ctrl ? $psf[3] : $residue[$nres]); # residue name + printf(PDB "%5.5s ", $nres); # residue number + printf(PDB "%3.3s ", ""); # empty placeholder printf(PDB "%7.7s %7.7s %7.7s ", - $p[0], $p[1], $p[2]); # positions + $p[0], $p[1], $p[2]); # positions printf(PDB "%5.5s %5.5s %4.4s ", - "1.00", "0.00", ""); # trailing variables + "1.00", "0.00", ""); # trailing variables printf(PDB "%-4.4s\n", - $psf_ctrl ? $psf[1] : $cluster[$nres]); # cluster name - $last = $nres; - $l = $p[3]; + $psf_ctrl ? $psf[1] : $cluster[$nres]); # cluster name + $last = $nres; + $l = $p[3]; }; printf(PDB "END\n"); } @@ -1040,35 +1040,35 @@ sub psf_atoms { - my $n = goto_data(atoms); - my $natom = 0; - my $l = 0; - my $k = 0; + my $n = goto_data(atoms); + my $natom = 0; + my $l = 0; + my $k = 0; my @extra; for (my $i=0; $i<$n; ++$i) { - my @arg = split(" ", ); + my @arg = split(" ", ); if (!$k) { - for ($k=0; ($k=$n) } printf(PSF "\n"); @@ -1077,14 +1077,14 @@ sub psf_bonds { - my $npairs = 0; + my $npairs = 0; delete_exclude() if (scalar(%exclude)>0); delete_crossovers() if ($cut); printf(PSF "%8.8s !NBOND\n", scalar(@bonds)); foreach (@bonds) { - my @arg = split(" "); + my @arg = split(" "); printf(PSF " %7.7s %7.7s", $arg[0]+1, $arg[1]+1); if (++$npairs>=4) { printf(PSF "\n"); $npairs = 0; } } @@ -1099,15 +1099,15 @@ # create .pdb file - $ncurrent = -1; + $ncurrent = -1; while ($traject_flag&&!eof(TRAJECT)) { - @description = read_traject(); - @l = splice(@description, -6, 6); + @description = read_traject(); + @l = splice(@description, -6, 6); next if (($nstart<0)||(++$ncurrent<$nstart)); if ($dn<1) { pdb_timestep(); last; } - $ncurrent = pdb_timestep() if ($nstart||!($ncurrent%$dn)); - $nstart = 0; + $ncurrent = pdb_timestep() if ($nstart||!($ncurrent%$dn)); + $nstart = 0; } pdb_timestep() if ($nstart<0); From 83d58ba57d4377c727f800537b601c9e550ed4c9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 6 Jul 2020 00:10:43 -0400 Subject: [PATCH 76/79] we may not use "suffix on" before a suffix is defined. switching back to a non-hybrid suffix must set suffix2 to NULL --- src/input.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/input.cpp b/src/input.cpp index e5f8034e72..41501328c6 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1904,8 +1904,11 @@ void Input::suffix() if (narg < 1) error->all(FLERR,"Illegal suffix command"); if (strcmp(arg[0],"off") == 0) lmp->suffix_enable = 0; - else if (strcmp(arg[0],"on") == 0) lmp->suffix_enable = 1; - else { + else if (strcmp(arg[0],"on") == 0) { + if (!lmp->suffix) + error->all(FLERR,"May only enable suffixes after defining one"); + lmp->suffix_enable = 1; + } else { lmp->suffix_enable = 1; delete [] lmp->suffix; @@ -1924,6 +1927,7 @@ void Input::suffix() int n = strlen(arg[0]) + 1; lmp->suffix = new char[n]; strcpy(lmp->suffix,arg[0]); + lmp->suffix2 = nullptr; } } } From 461633e6f60975836f8783ca49da077658e0387f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 6 Jul 2020 00:11:13 -0400 Subject: [PATCH 77/79] add unit tests for the suffix, thermo, and timestep commands --- unittest/commands/test_simple_commands.cpp | 127 +++++++++++++++++++++ 1 file changed, 127 insertions(+) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index edbbf5ca08..bf2ea4216c 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -15,6 +15,7 @@ #include "info.h" #include "input.h" #include "lammps.h" +#include "output.h" #include "update.h" #include "utils.h" #include "gmock/gmock.h" @@ -145,6 +146,132 @@ TEST_F(SimpleCommandsTest, Log) remove("simple_command_test.log"); } +TEST_F(SimpleCommandsTest, Suffix) +{ + ASSERT_EQ(lmp->suffix_enable, 0); + ASSERT_EQ(lmp->suffix, nullptr); + ASSERT_EQ(lmp->suffix2, nullptr); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("suffix on");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: May only enable suffixes after defining one.*")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix one"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->suffix, StrEq("one")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix hybrid two three"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->suffix, StrEq("two")); + ASSERT_THAT(lmp->suffix2, StrEq("three")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix four"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->suffix, StrEq("four")); + ASSERT_EQ(lmp->suffix2, nullptr); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix off"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->suffix_enable, 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("suffix on"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->suffix_enable, 1); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("suffix");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal suffix command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("suffix hybrid");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal suffix command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("suffix hybrid one");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal suffix command.*")); +} + +TEST_F(SimpleCommandsTest, Thermo) +{ + ASSERT_EQ(lmp->output->thermo_every, 0); + ASSERT_EQ(lmp->output->var_thermo, nullptr); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("thermo 2"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->output->thermo_every, 2); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("variable step equal logfreq(10,3,10)"); + lmp->input->one("thermo v_step"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(lmp->output->var_thermo, StrEq("step")); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("thermo 10"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->output->thermo_every, 10); + ASSERT_EQ(lmp->output->var_thermo, nullptr); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("thermo");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal thermo command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("thermo -1");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal thermo command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("thermo xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Expected integer.*")); +} + +TEST_F(SimpleCommandsTest, TimeStep) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("timestep 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->dt, 1.0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("timestep 0.1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->dt, 0.1); + + // zero timestep is legal and works (atoms don't move) + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("timestep 0.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->dt, 0.0); + + // negative timestep also creates a viable MD. + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("timestep -0.1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->dt, -0.1); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("timestep");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal timestep command.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("timestep xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Expected floating point.*")); +} + TEST_F(SimpleCommandsTest, Units) { const char *names[] = {"lj", "real", "metal", "si", "cgs", "electron", "micro", "nano"}; From f1abfe241150369a9e2bc9be60cbd24dd4300e47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 6 Jul 2020 10:25:37 -0400 Subject: [PATCH 78/79] avoid segfault when calling the log command without arguments --- src/input.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/input.cpp b/src/input.cpp index 41501328c6..27f8db7012 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1096,7 +1096,7 @@ void Input::label() void Input::log() { - if (narg > 2) error->all(FLERR,"Illegal log command"); + if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command"); int appendflag = 0; if (narg == 2) { From 9ec72d140658c9b12010b91b80c1e25743dc6d5e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 6 Jul 2020 10:26:04 -0400 Subject: [PATCH 79/79] add tests for unknown commands, quit, and reset_timestep --- unittest/commands/test_simple_commands.cpp | 61 ++++++++++++++++++++++ 1 file changed, 61 insertions(+) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index bf2ea4216c..5f5ad0c0ce 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -33,6 +33,7 @@ bool verbose = false; using LAMMPS_NS::utils::split_words; namespace LAMMPS_NS { +using ::testing::ExitedWithCode; using ::testing::MatchesRegex; using ::testing::StrEq; @@ -65,6 +66,14 @@ protected: } }; +TEST_F(SimpleCommandsTest, UnknownCommand) +{ + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("XXX one two three");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Unknown command.*")); +} + TEST_F(SimpleCommandsTest, Echo) { ASSERT_EQ(lmp->input->echo_screen, 1); @@ -144,6 +153,58 @@ TEST_F(SimpleCommandsTest, Log) ASSERT_THAT(text, StrEq("test2")); in.close(); remove("simple_command_test.log"); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("log");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal log command.*")); +} + +TEST_F(SimpleCommandsTest, Quit) +{ + ::testing::internal::CaptureStdout(); + lmp->input->one("echo none"); + TEST_FAILURE(lmp->input->one("quit xxx");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Expected integer .*")); + + ASSERT_EXIT(lmp->input->one("quit"), ExitedWithCode(0), ""); + ASSERT_EXIT(lmp->input->one("quit 9"), ExitedWithCode(9), ""); +} + +TEST_F(SimpleCommandsTest, ResetTimestep) +{ + ASSERT_EQ(lmp->update->ntimestep, 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_timestep 10"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->ntimestep, 10); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_timestep 0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->update->ntimestep, 0); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_timestep -10");); + auto mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Timestep must be >= 0.*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_timestep");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_timestep .*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_timestep 10 10");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Illegal reset_timestep .*")); + + ::testing::internal::CaptureStdout(); + TEST_FAILURE(lmp->input->one("reset_timestep xxx");); + mesg = ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(mesg, MatchesRegex(".*ERROR: Expected integer .*")); } TEST_F(SimpleCommandsTest, Suffix)